# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_c1
_database_code_depnum_ccdc_archive 'CCDC 1524843'
_audit_update_record             
;
2017-02-20 deposited with the CCDC.
2017-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H42 N8 O4 Pd2, 2(F6 P)'
_chemical_formula_sum            'C40 H42 F12 N8 O4 P2 Pd2'
_chemical_formula_weight         1201.55

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

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

_cell_length_a                   18.797(4)
_cell_length_b                   18.398(4)
_cell_length_c                   13.758(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4757.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3957
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      25.02

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.919
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13625
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.834
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_full        24.988
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             4209
_reflns_number_gt                3623
_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       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 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)+(0.0654P)²+0.3523P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4209
_refine_ls_number_parameters     337
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.61604(16) 0.86831(16) 1.05727(19) 0.0428(7) Uani 1 1 d . . . . .
H1 H 0.5906 0.8443 1.1055 0.051 Uiso 1 1 calc R U . . .
C2 C 0.68328(16) 0.89323(17) 1.07811(19) 0.0472(7) Uani 1 1 d . . . . .
H2 H 0.7034 0.8854 1.1389 0.057 Uiso 1 1 calc R U . . .
C3 C 0.72006(16) 0.92992(17) 1.0073(2) 0.0512(8) Uani 1 1 d . . . . .
H3 H 0.7652 0.9482 1.0201 0.061 Uiso 1 1 calc R U . . .
C4 C 0.68979(16) 0.93957(16) 0.9173(2) 0.0460(7) Uani 1 1 d . . . . .
H4 H 0.7143 0.9647 0.8691 0.055 Uiso 1 1 calc R U . . .
C5 C 0.62289(14) 0.91193(14) 0.89862(18) 0.0365(6) Uani 1 1 d . . . . .
C6 C 0.58639(14) 0.91443(14) 0.80397(18) 0.0357(6) Uani 1 1 d . . . . .
C7 C 0.61578(15) 0.94615(15) 0.7213(2) 0.0408(6) Uani 1 1 d . . . . .
H7 H 0.6597 0.9693 0.7248 0.049 Uiso 1 1 calc R U . . .
C8 C 0.57963(16) 0.94309(16) 0.6347(2) 0.0473(7) Uani 1 1 d . . . . .
H8 H 0.5987 0.9643 0.5792 0.057 Uiso 1 1 calc R U . . .
C9 C 0.51459(15) 0.90815(18) 0.6311(2) 0.0452(7) Uani 1 1 d . . . . .
H9 H 0.4898 0.9047 0.5728 0.054 Uiso 1 1 calc R U . . .
C10 C 0.48698(14) 0.87852(16) 0.71467(19) 0.0397(7) Uani 1 1 d . . . . .
H10 H 0.4429 0.8557 0.7124 0.048 Uiso 1 1 calc R U . . .
C11 C 0.43275(15) 0.88972(14) 1.1615(2) 0.0438(7) Uani 1 1 d . . . . .
H11A H 0.4421 0.9173 1.1037 0.066 Uiso 1 1 calc R U . . .
H11B H 0.4655 0.9039 1.2116 0.066 Uiso 1 1 calc R U . . .
H11C H 0.3849 0.8988 1.1828 0.066 Uiso 1 1 calc R U . . .
C12 C 0.44161(14) 0.81072(14) 1.14035(18) 0.0345(6) Uani 1 1 d . U . . .
C13 C 0.42394(19) 0.7500 1.1967(2) 0.0329(8) Uani 1 2 d S T P . .
C14 C 0.5041(2) 0.7500 1.3875(4) 0.0582(13) Uani 1 2 d S T P . .
H14A H 0.5240 0.7760 1.3335 0.087 Uiso 0.5 1 calc R U P . .
H14B H 0.5212 0.7008 1.3870 0.087 Uiso 0.5 1 calc R U P . .
H14C H 0.5180 0.7731 1.4471 0.087 Uiso 0.5 1 calc R U P . .
C15 C 0.4255(2) 0.7500 1.3798(3) 0.0476(10) Uani 1 2 d S T P . .
C16 C 0.3875(2) 0.7500 1.2935(3) 0.0389(9) Uani 1 2 d S T P . .
C17 C 0.3123(2) 0.7500 1.2972(3) 0.0515(11) Uani 1 2 d S T P . .
C18 C 0.2683(2) 0.7500 1.2048(3) 0.0653(13) Uani 1 2 d S T P . .
H18A H 0.2204 0.7644 1.2196 0.098 Uiso 0.5 1 calc R U P . .
H18B H 0.2681 0.7021 1.1773 0.098 Uiso 0.5 1 calc R U P . .
H18C H 0.2886 0.7835 1.1590 0.098 Uiso 0.5 1 calc R U P . .
C19 C 0.31874(15) 0.88978(14) 0.8514(2) 0.0435(7) Uani 1 1 d . . . . .
H19A H 0.3604 0.9182 0.8650 0.065 Uiso 1 1 calc R U . . .
H19B H 0.2831 0.8995 0.8997 0.065 Uiso 1 1 calc R U . . .
H19C H 0.3006 0.9023 0.7884 0.065 Uiso 1 1 calc R U . . .
C20 C 0.33753(14) 0.81057(15) 0.85338(18) 0.0341(6) Uani 1 1 d . . . . .
C21 C 0.29463(19) 0.7500 0.8353(2) 0.0319(8) Uani 1 2 d S T P . .
C22 C 0.1737(2) 0.7500 0.9757(3) 0.0519(11) Uani 1 2 d S T P . .
H22A H 0.1398 0.7823 1.0051 0.078 Uiso 0.5 1 calc R U P . .
H22B H 0.2210 0.7660 0.9909 0.078 Uiso 0.5 1 calc R U P . .
H22C H 0.1668 0.7017 1.0004 0.078 Uiso 0.5 1 calc R U P . .
C23 C 0.1637(2) 0.7500 0.8685(3) 0.0389(9) Uani 1 2 d S T P . .
C24 C 0.2191(2) 0.7500 0.8025(3) 0.0345(8) Uani 1 2 d S T P . .
C25 C 0.2027(2) 0.7500 0.7003(3) 0.0411(9) Uani 1 2 d S T P . .
C26 C 0.2608(3) 0.7500 0.6252(3) 0.0566(12) Uani 1 2 d S T P . .
H26A H 0.2964 0.7850 0.6427 0.085 Uiso 0.5 1 calc R U P . .
H26B H 0.2411 0.7624 0.5629 0.085 Uiso 0.5 1 calc R U P . .
H26C H 0.2819 0.7026 0.6218 0.085 Uiso 0.5 1 calc R U P . .
F1 F 0.68031(10) 0.92036(11) 0.43590(11) 0.0622(5) Uani 1 1 d . . . . .
F2 F 0.63228(10) 0.86414(9) 0.30445(13) 0.0569(5) Uani 1 1 d . . . . .
F3 F 0.59172(8) 0.97254(9) 0.24996(11) 0.0475(4) Uani 1 1 d . . . . .
F4 F 0.63960(9) 1.02866(9) 0.38163(12) 0.0518(4) Uani 1 1 d . . . . .
F5 F 0.70940(8) 0.95778(8) 0.28438(11) 0.0466(4) Uani 1 1 d . . . . .
F6 F 0.56301(9) 0.93435(10) 0.40190(12) 0.0551(5) Uani 1 1 d . . . . .
N1 N 0.58625(11) 0.87729(11) 0.97116(15) 0.0347(5) Uani 1 1 d . U . . .
N2 N 0.52208(11) 0.88164(12) 0.79962(15) 0.0334(5) Uani 1 1 d . U . . .
N3 N 0.46859(12) 0.78780(11) 1.05529(14) 0.0332(4) Uani 1 1 d . U . . .
N4 N 0.40289(11) 0.78774(11) 0.87721(15) 0.0338(5) Uani 1 1 d . U . . .
O1 O 0.39260(18) 0.7500 1.4645(2) 0.0671(9) Uani 1 2 d S T P . .
H1A H 0.3506 0.7500 1.4579 0.101 Uiso 1 2 d R U P . .
O2 O 0.27831(18) 0.7500 1.3776(2) 0.0717(10) Uani 1 2 d S T P . .
O3 O 0.09680(14) 0.7500 0.8406(2) 0.0499(7) Uani 1 2 d S T P . .
H3Y H 0.0949 0.7500 0.7811 0.075 Uiso 1 2 d R U P . .
O4 O 0.13867(15) 0.7500 0.6705(2) 0.0499(7) Uani 1 2 d S T P . .
P1 P 0.63559(4) 0.94601(4) 0.34321(5) 0.0407(2) Uani 1 1 d . . . . .
Pd1 Pd 0.49197(2) 0.83522(2) 0.92743(2) 0.02986(10) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.321(3) . ?
C1 C2 1.375(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.370(3) . ?
C5 C6 1.473(4) . ?
C6 N2 1.352(3) . ?
C6 C7 1.392(4) . ?
C7 C8 1.373(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(4) . ?
C9 H9 0.9300 . ?
C10 N2 1.343(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.492(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N3 1.343(3) . ?
C12 C13 1.400(3) . ?
C13 C12 1.400(3) 8_575 ?
C13 C16 1.497(5) . ?
C14 C15 1.481(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O1 1.319(5) . ?
C15 C16 1.386(6) . ?
C16 C17 1.413(6) . ?
C17 O2 1.277(5) . ?
C17 C18 1.517(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.500(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N4 1.339(3) . ?
C20 C21 1.398(3) . ?
C21 C20 1.398(3) 8_575 ?
C21 C24 1.490(5) . ?
C22 C23 1.487(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O3 1.314(4) . ?
C23 C24 1.382(5) . ?
C24 C25 1.439(5) . ?
C25 O4 1.271(5) . ?
C25 C26 1.503(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
F1 P1 1.5986(17) . ?
F2 P1 1.5991(18) . ?
F3 P1 1.6013(16) . ?
F4 P1 1.6115(17) . ?
F5 P1 1.6208(17) . ?
F6 P1 1.5998(17) . ?
N1 Pd1 2.025(2) . ?
N2 Pd1 2.035(2) . ?
N3 N3 1.391(4) 8_575 ?
N3 Pd1 2.012(2) . ?
N4 N4 1.389(4) 8_575 ?
N4 Pd1 2.011(2) . ?
O1 H1A 0.7947 . ?
O3 H3Y 0.8194 . ?
Pd1 Pd1 3.1357(8) 8_575 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.4(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 119.6(3) . . ?
N1 C5 C6 115.1(2) . . ?
C4 C5 C6 125.3(2) . . ?
N2 C6 C7 120.4(2) . . ?
N2 C6 C5 116.2(2) . . ?
C7 C6 C5 123.4(3) . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N2 C10 C9 121.7(3) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 108.8(2) . . ?
N3 C12 C11 121.2(2) . . ?
C13 C12 C11 130.0(2) . . ?
C12 C13 C12 105.9(3) 8_575 . ?
C12 C13 C16 126.95(15) 8_575 . ?
C12 C13 C16 126.95(15) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 C16 121.0(4) . . ?
O1 C15 C14 113.8(4) . . ?
C16 C15 C14 125.2(4) . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 C13 121.7(4) . . ?
C17 C16 C13 119.4(3) . . ?
O2 C17 C16 122.1(4) . . ?
O2 C17 C18 116.9(4) . . ?
C16 C17 C18 120.9(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C21 108.8(2) . . ?
N4 C20 C19 121.7(2) . . ?
C21 C20 C19 129.5(2) . . ?
C20 C21 C20 105.7(3) 8_575 . ?
C20 C21 C24 127.14(16) 8_575 . ?
C20 C21 C24 127.14(16) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C24 121.9(4) . . ?
O3 C23 C22 114.3(3) . . ?
C24 C23 C22 123.8(3) . . ?
C23 C24 C25 118.7(3) . . ?
C23 C24 C21 121.3(3) . . ?
C25 C24 C21 120.0(3) . . ?
O4 C25 C24 121.1(4) . . ?
O4 C25 C26 117.8(4) . . ?
C24 C25 C26 121.1(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 N1 C5 119.9(2) . . ?
C1 N1 Pd1 126.13(19) . . ?
C5 N1 Pd1 113.66(17) . . ?
C10 N2 C6 119.8(2) . . ?
C10 N2 Pd1 126.67(18) . . ?
C6 N2 Pd1 113.42(17) . . ?
C12 N3 N3 108.30(14) . 8_575 ?
C12 N3 Pd1 135.06(18) . . ?
N3 N3 Pd1 115.70(6) 8_575 . ?
C20 N4 N4 108.28(15) . 8_575 ?
C20 N4 Pd1 135.37(18) . . ?
N4 N4 Pd1 115.75(6) 8_575 . ?
C15 O1 H1A 111.4 . . ?
C23 O3 H3Y 109.5 . . ?
F2 P1 F1 90.48(10) . . ?
F2 P1 F6 90.51(10) . . ?
F1 P1 F6 90.36(10) . . ?
F2 P1 F3 89.99(10) . . ?
F1 P1 F3 179.15(11) . . ?
F6 P1 F3 90.35(9) . . ?
F2 P1 F4 179.44(11) . . ?
F1 P1 F4 89.56(10) . . ?
F6 P1 F4 90.05(10) . . ?
F3 P1 F4 89.96(9) . . ?
F2 P1 F5 89.57(9) . . ?
F1 P1 F5 89.29(10) . . ?
F6 P1 F5 179.64(10) . . ?
F3 P1 F5 90.00(9) . . ?
F4 P1 F5 89.87(9) . . ?
N3 Pd1 N4 85.99(9) . . ?
N3 Pd1 N1 95.58(9) . . ?
N4 Pd1 N1 175.31(8) . . ?
N3 Pd1 N2 176.44(9) . . ?
N4 Pd1 N2 96.72(9) . . ?
N1 Pd1 N2 81.54(9) . . ?
N3 Pd1 Pd1 64.30(6) . 8_575 ?
N4 Pd1 Pd1 64.25(6) . 8_575 ?
N1 Pd1 Pd1 112.47(6) . 8_575 ?
N2 Pd1 Pd1 114.81(6) . 8_575 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.2(5) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 N1 2.3(4) . . . . ?
C3 C4 C5 C6 -176.0(3) . . . . ?
N1 C5 C6 N2 -0.9(3) . . . . ?
C4 C5 C6 N2 177.4(3) . . . . ?
N1 C5 C6 C7 -178.8(2) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
N2 C6 C7 C8 -1.0(4) . . . . ?
C5 C6 C7 C8 176.9(2) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C7 C8 C9 C10 1.3(4) . . . . ?
C8 C9 C10 N2 -1.0(4) . . . . ?
N3 C12 C13 C12 -0.2(4) . . . 8_575 ?
C11 C12 C13 C12 178.07(18) . . . 8_575 ?
N3 C12 C13 C16 -175.1(3) . . . . ?
C11 C12 C13 C16 3.2(6) . . . . ?
O1 C15 C16 C17 0.000(2) . . . . ?
C14 C15 C16 C17 180.000(2) . . . . ?
O1 C15 C16 C13 180.000(2) . . . . ?
C14 C15 C16 C13 0.000(2) . . . . ?
C12 C13 C16 C15 93.1(3) 8_575 . . . ?
C12 C13 C16 C15 -93.1(3) . . . . ?
C12 C13 C16 C17 -86.9(3) 8_575 . . . ?
C12 C13 C16 C17 86.9(3) . . . . ?
C15 C16 C17 O2 0.000(2) . . . . ?
C13 C16 C17 O2 180.000(1) . . . . ?
C15 C16 C17 C18 180.000(2) . . . . ?
C13 C16 C17 C18 0.000(2) . . . . ?
N4 C20 C21 C20 2.2(4) . . . 8_575 ?
C19 C20 C21 C20 -176.09(17) . . . 8_575 ?
N4 C20 C21 C24 -177.2(3) . . . . ?
C19 C20 C21 C24 4.5(5) . . . . ?
O3 C23 C24 C25 0.000(1) . . . . ?
C22 C23 C24 C25 180.000(1) . . . . ?
O3 C23 C24 C21 180.000(1) . . . . ?
C22 C23 C24 C21 0.000(1) . . . . ?
C20 C21 C24 C23 90.4(3) 8_575 . . . ?
C20 C21 C24 C23 -90.4(3) . . . . ?
C20 C21 C24 C25 -89.6(3) 8_575 . . . ?
C20 C21 C24 C25 89.6(3) . . . . ?
C23 C24 C25 O4 0.000(1) . . . . ?
C21 C24 C25 O4 180.000(1) . . . . ?
C23 C24 C25 C26 180.000(1) . . . . ?
C21 C24 C25 C26 0.000(1) . . . . ?
C2 C1 N1 C5 0.6(4) . . . . ?
C2 C1 N1 Pd1 173.9(2) . . . . ?
C4 C5 N1 C1 -2.4(4) . . . . ?
C6 C5 N1 C1 176.0(2) . . . . ?
C4 C5 N1 Pd1 -176.4(2) . . . . ?
C6 C5 N1 Pd1 2.0(3) . . . . ?
C9 C10 N2 C6 -0.2(4) . . . . ?
C9 C10 N2 Pd1 -175.8(2) . . . . ?
C7 C6 N2 C10 1.2(4) . . . . ?
C5 C6 N2 C10 -176.8(2) . . . . ?
C7 C6 N2 Pd1 177.36(19) . . . . ?
C5 C6 N2 Pd1 -0.6(3) . . . . ?
C13 C12 N3 N3 0.2(3) . . . 8_575 ?
C11 C12 N3 N3 -178.3(2) . . . 8_575 ?
C13 C12 N3 Pd1 168.1(2) . . . . ?
C11 C12 N3 Pd1 -10.4(4) . . . . ?
C21 C20 N4 N4 -1.4(2) . . . 8_575 ?
C19 C20 N4 N4 177.06(19) . . . 8_575 ?
C21 C20 N4 Pd1 -171.8(2) . . . . ?
C19 C20 N4 Pd1 6.7(4) . . . . ?

_refine_diff_density_max         0.362
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.080

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

data_ysy32_sq
_database_code_depnum_ccdc_archive 'CCDC 1524844'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C240 H240 Fe4 N48 O24 Pd12, 12(F6 P) 8(C2 H3 N)'
_chemical_formula_sum            'C256 H288 F72 Fe4 N64 O24 P12 Pd12'
_chemical_formula_weight         7749.0205

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   25.0517(12)
_cell_length_b                   32.2634(14)
_cell_length_c                   35.368(2)
_cell_angle_alpha                108.9680(10)
_cell_angle_beta                 101.156(2)
_cell_angle_gamma                108.3630(10)
_cell_volume                     24223(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6185
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      23.74

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_F_000             7384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.657
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            164545
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         0.645
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             105551
_reflns_number_gt                59604
_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       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+1.9900P] 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         105551
_refine_ls_number_parameters     3757
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_restrained_S_all      0.794
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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
C1 C 0.20995(15) 0.43516(14) 0.75475(12) 0.0651(9) Uani 1 1 d . . . . .
H1 H 0.1880 0.4054 0.7551 0.078 Uiso 1 1 calc R U . . .
C2 C 0.18717(19) 0.44715(15) 0.72271(13) 0.0738(11) Uani 1 1 d . . . . .
H2 H 0.1508 0.4256 0.7004 0.089 Uiso 1 1 calc R U . . .
C3 C 0.22078(18) 0.49340(16) 0.72468(13) 0.0745(11) Uani 1 1 d . . . . .
H3 H 0.2055 0.5031 0.7038 0.089 Uiso 1 1 calc R U . . .
C4 C 0.27467(17) 0.52416(14) 0.75612(12) 0.0643(9) Uani 1 1 d . . . . .
H4 H 0.2965 0.5542 0.7562 0.077 Uiso 1 1 calc R U . . .
C5 C 0.29717(16) 0.51131(12) 0.78768(10) 0.0547(8) Uani 1 1 d . . . . .
C6 C 0.35260(17) 0.54127(12) 0.82402(10) 0.0585(8) Uani 1 1 d . . . . .
C7 C 0.39365(18) 0.58462(13) 0.83191(12) 0.0643(9) Uani 1 1 d . . . . .
H7 H 0.3907 0.5968 0.8108 0.077 Uiso 1 1 calc R U . . .
C8 C 0.44014(15) 0.61187(13) 0.87023(11) 0.0582(8) Uani 1 1 d . . . . .
H8 H 0.4680 0.6426 0.8753 0.070 Uiso 1 1 calc R U . . .
C9 C 0.44595(16) 0.59445(11) 0.90090(12) 0.0599(9) Uani 1 1 d . . . . .
H9 H 0.4775 0.6129 0.9272 0.072 Uiso 1 1 calc R U . . .
C10 C 0.40400(16) 0.54860(13) 0.89256(10) 0.0614(9) Uani 1 1 d . . . . .
H10 H 0.4077 0.5357 0.9131 0.074 Uiso 1 1 calc R U . . .
C11 C 0.07719(15) 0.36467(15) 0.82682(11) 0.0672(10) Uani 1 1 d . . . . .
H11 H 0.0865 0.3458 0.8044 0.081 Uiso 1 1 calc R U . . .
C12 C 0.01773(16) 0.35619(15) 0.82300(11) 0.0661(10) Uani 1 1 d . . . . .
H12 H -0.0130 0.3321 0.7977 0.079 Uiso 1 1 calc R U . . .
C13 C 0.00323(15) 0.38254(14) 0.85561(11) 0.0604(9) Uani 1 1 d . . . . .
H13 H -0.0373 0.3757 0.8535 0.072 Uiso 1 1 calc R U . . .
C14 C 0.04868(14) 0.41910(14) 0.89142(12) 0.0650(9) Uani 1 1 d . . . . .
H14 H 0.0392 0.4387 0.9133 0.078 Uiso 1 1 calc R U . . .
C15 C 0.10927(14) 0.42771(12) 0.89596(10) 0.0537(8) Uani 1 1 d . . . . .
C16 C 0.16020(13) 0.46048(11) 0.93428(10) 0.0519(8) Uani 1 1 d . . . . .
C17 C 0.15286(16) 0.49277(14) 0.96731(11) 0.0640(9) Uani 1 1 d . . . . .
H17 H 0.1141 0.4901 0.9675 0.077 Uiso 1 1 calc R U . . .
C18 C 0.20260(19) 0.52918(14) 1.00018(12) 0.0739(11) Uani 1 1 d . . . . .
H18 H 0.1977 0.5511 1.0233 0.089 Uiso 1 1 calc R U . . .
C19 C 0.25945(14) 0.53416(13) 0.99990(9) 0.0538(8) Uani 1 1 d . . . . .
H19 H 0.2934 0.5601 1.0219 0.065 Uiso 1 1 calc R U . . .
C20 C 0.26593(14) 0.50029(11) 0.96669(9) 0.0497(7) Uani 1 1 d . . . . .
H20 H 0.3046 0.5023 0.9666 0.060 Uiso 1 1 calc R U . . .
C21 C -0.02977(14) 0.04862(14) 0.84771(10) 0.0578(8) Uani 1 1 d . . . . .
H21 H -0.0057 0.0666 0.8360 0.069 Uiso 1 1 calc R U . . .
C22 C -0.09044(14) 0.04271(13) 0.84089(10) 0.0556(8) Uani 1 1 d . . . . .
H22 H -0.1075 0.0560 0.8241 0.067 Uiso 1 1 calc R U . . .
C23 C -0.12317(15) 0.01787(13) 0.85881(10) 0.0543(8) Uani 1 1 d . . . . .
H23 H -0.1631 0.0147 0.8547 0.065 Uiso 1 1 calc R U . . .
C24 C -0.10072(15) -0.00353(14) 0.88330(10) 0.0584(9) Uani 1 1 d . . . . .
H24 H -0.1244 -0.0210 0.8955 0.070 Uiso 1 1 calc R U . . .
C25 C -0.04132(12) 0.00245(12) 0.88861(10) 0.0505(7) Uani 1 1 d . . . . .
C26 C -0.01341(13) -0.01616(10) 0.91260(10) 0.0493(7) Uani 1 1 d . . . . .
C27 C -0.04138(15) -0.04034(13) 0.93556(11) 0.0603(8) Uani 1 1 d . . . . .
H27 H -0.0827 -0.0490 0.9315 0.072 Uiso 1 1 calc R U . . .
C28 C -0.00787(18) -0.05082(15) 0.96342(11) 0.0699(10) Uani 1 1 d . . . . .
H28 H -0.0264 -0.0667 0.9788 0.084 Uiso 1 1 calc R U . . .
C29 C 0.05250(15) -0.03902(13) 0.96991(11) 0.0559(8) Uani 1 1 d . . . . .
H29 H 0.0743 -0.0476 0.9889 0.067 Uiso 1 1 calc R U . . .
C30 C 0.08107(16) -0.01457(13) 0.94863(9) 0.0547(8) Uani 1 1 d . . . . .
H30 H 0.1226 -0.0055 0.9535 0.066 Uiso 1 1 calc R U . . .
C31 C 0.25815(16) 0.14287(15) 1.01975(10) 0.0609(9) Uani 1 1 d . . . . .
H31 H 0.2498 0.1096 1.0075 0.073 Uiso 1 1 calc R U . . .
C32 C 0.29159(17) 0.16844(14) 1.06044(11) 0.0637(9) Uani 1 1 d . . . . .
H32 H 0.3062 0.1531 1.0762 0.076 Uiso 1 1 calc R U . . .
C33 C 0.30529(18) 0.21719(15) 1.08012(11) 0.0686(10) Uani 1 1 d . . . . .
H33 H 0.3287 0.2354 1.1092 0.082 Uiso 1 1 calc R U . . .
C34 C 0.28360(16) 0.23834(13) 1.05592(11) 0.0610(9) Uani 1 1 d . . . . .
H34 H 0.2930 0.2718 1.0681 0.073 Uiso 1 1 calc R U . . .
C35 C 0.24816(16) 0.21047(12) 1.01383(10) 0.0562(8) Uani 1 1 d . . . . .
C36 C 0.22274(17) 0.22957(13) 0.98699(10) 0.0579(8) Uani 1 1 d . . . . .
C37 C 0.22739(15) 0.27732(11) 0.99800(11) 0.0545(8) Uani 1 1 d . . . . .
H37 H 0.2538 0.3020 1.0247 0.065 Uiso 1 1 calc R U . . .
C38 C 0.19346(15) 0.28763(14) 0.96969(11) 0.0608(9) Uani 1 1 d . . . . .
H38 H 0.1960 0.3194 0.9772 0.073 Uiso 1 1 calc R U . . .
C39 C 0.15629(16) 0.25237(11) 0.93095(10) 0.0536(8) Uani 1 1 d . . . . .
H39 H 0.1323 0.2598 0.9121 0.064 Uiso 1 1 calc R U . . .
C40 C 0.15304(16) 0.20678(13) 0.91888(12) 0.0578(8) Uani 1 1 d . . . . .
H40 H 0.1281 0.1830 0.8914 0.069 Uiso 1 1 calc R U . . .
C41 C 0.78864(14) 0.14072(10) 1.01332(9) 0.0456(6) Uani 1 1 d . . . . .
H41 H 0.7510 0.1231 1.0143 0.055 Uiso 1 1 calc R U . . .
C42 C 0.82705(15) 0.11914(14) 1.00452(11) 0.0561(8) Uani 1 1 d . . . . .
H42 H 0.8161 0.0865 1.0001 0.067 Uiso 1 1 calc R U . . .
C43 C 0.88003(15) 0.14380(14) 1.00206(12) 0.0597(8) Uani 1 1 d . . . . .
H43 H 0.9054 0.1281 0.9951 0.072 Uiso 1 1 calc R U . . .
C44 C 0.89779(15) 0.19241(13) 1.00974(11) 0.0617(9) Uani 1 1 d . . . . .
H44 H 0.9353 0.2099 1.0084 0.074 Uiso 1 1 calc R U . . .
C45 C 0.85964(15) 0.21489(14) 1.01943(12) 0.0586(8) Uani 1 1 d . . . . .
C46 C 0.87219(14) 0.26285(12) 1.02768(11) 0.0553(8) Uani 1 1 d . . . . .
C47 C 0.92595(17) 0.29684(15) 1.03058(12) 0.0685(10) Uani 1 1 d . . . . .
H47 H 0.9553 0.2865 1.0226 0.082 Uiso 1 1 calc R U . . .
C48 C 0.93734(18) 0.34573(14) 1.04494(13) 0.0724(10) Uani 1 1 d . . . . .
H48 H 0.9747 0.3687 1.0483 0.087 Uiso 1 1 calc R U . . .
C49 C 0.89446(16) 0.35903(13) 1.05375(11) 0.0618(9) Uani 1 1 d . . . . .
H49 H 0.9008 0.3917 1.0616 0.074 Uiso 1 1 calc R U . . .
C50 C 0.83904(16) 0.32608(12) 1.05189(11) 0.0586(8) Uani 1 1 d . . . . .
H50 H 0.8096 0.3368 1.0591 0.070 Uiso 1 1 calc R U . . .
C51 C 0.76005(18) 0.34032(12) 1.16345(11) 0.0632(9) Uani 1 1 d . . . . .
H51 H 0.7451 0.3449 1.1390 0.076 Uiso 1 1 calc R U . . .
C52 C 0.79576(19) 0.37894(14) 1.20022(12) 0.0728(11) Uani 1 1 d . . . . .
H52 H 0.8051 0.4103 1.2013 0.087 Uiso 1 1 calc R U . . .
C53 C 0.8186(2) 0.37351(14) 1.23579(12) 0.0768(11) Uani 1 1 d . . . . .
H53 H 0.8439 0.4008 1.2613 0.092 Uiso 1 1 calc R U . . .
C54 C 0.80444(19) 0.32762(13) 1.23416(11) 0.0739(11) Uani 1 1 d . . . . .
H54 H 0.8195 0.3237 1.2589 0.089 Uiso 1 1 calc R U . . .
C55 C 0.76754(15) 0.28630(13) 1.19574(10) 0.0593(8) Uani 1 1 d . . . . .
C56 C 0.75957(18) 0.23664(14) 1.18805(11) 0.0681(10) Uani 1 1 d . . . . .
C57 C 0.77876(14) 0.22016(12) 1.21717(12) 0.0648(10) Uani 1 1 d . . . . .
H57 H 0.7998 0.2419 1.2460 0.078 Uiso 1 1 calc R U . . .
C58 C 0.76756(19) 0.17249(13) 1.20457(11) 0.0674(10) Uani 1 1 d . . . . .
H58 H 0.7804 0.1612 1.2248 0.081 Uiso 1 1 calc R U . . .
C59 C 0.73712(15) 0.14013(13) 1.16178(10) 0.0580(8) Uani 1 1 d . . . . .
H59 H 0.7293 0.1071 1.1532 0.070 Uiso 1 1 calc R U . . .
C60 C 0.71852(13) 0.15664(12) 1.13205(11) 0.0516(7) Uani 1 1 d . . . . .
H60 H 0.6987 0.1351 1.1031 0.062 Uiso 1 1 calc R U . . .
C61 C 0.50418(18) 0.46643(14) 0.77971(11) 0.0682(10) Uani 1 1 d . . . . .
H61 H 0.5319 0.4718 0.8051 0.082 Uiso 1 1 calc R U . . .
C62 C 0.46762(15) 0.49102(15) 0.78178(12) 0.0627(9) Uani 1 1 d . . . . .
H62 H 0.4693 0.5123 0.8083 0.075 Uiso 1 1 calc R U . . .
C63 C 0.4289(2) 0.48415(18) 0.74473(13) 0.0812(12) Uani 1 1 d . . . . .
H63 H 0.4049 0.5019 0.7458 0.097 Uiso 1 1 calc R U . . .
C64 C 0.42427(15) 0.45149(16) 0.70529(12) 0.0719(11) Uani 1 1 d . . . . .
H64 H 0.3965 0.4465 0.6801 0.086 Uiso 1 1 calc R U . . .
C65 C 0.46102(15) 0.42610(12) 0.70342(10) 0.0556(8) Uani 1 1 d . . . . .
C66 C 0.46071(18) 0.39363(15) 0.66345(12) 0.0688(10) Uani 1 1 d . . . . .
C67 C 0.4139(2) 0.37987(16) 0.62528(12) 0.0733(10) Uani 1 1 d . . . . .
H67 H 0.3826 0.3905 0.6262 0.088 Uiso 1 1 calc R U . . .
C68 C 0.41523(18) 0.35099(16) 0.58726(12) 0.0755(12) Uani 1 1 d . . . . .
H68 H 0.3855 0.3427 0.5617 0.091 Uiso 1 1 calc R U . . .
C69 C 0.45923(19) 0.33390(16) 0.58581(11) 0.0730(11) Uani 1 1 d . . . . .
H69 H 0.4581 0.3126 0.5595 0.088 Uiso 1 1 calc R U . . .
C70 C 0.50527(19) 0.34756(17) 0.62250(12) 0.0791(12) Uani 1 1 d . . . . .
H70 H 0.5364 0.3369 0.6209 0.095 Uiso 1 1 calc R U . . .
C71 C 0.74313(18) 0.55249(13) 0.82998(11) 0.0640(9) Uani 1 1 d . . . . .
H71 H 0.7128 0.5433 0.8418 0.077 Uiso 1 1 calc R U . . .
C72 C 0.78139(19) 0.60158(14) 0.84485(11) 0.0723(10) Uani 1 1 d . . . . .
H72 H 0.7769 0.6249 0.8672 0.087 Uiso 1 1 calc R U . . .
C73 C 0.8242(2) 0.61602(16) 0.82794(12) 0.0753(11) Uani 1 1 d . . . . .
H73 H 0.8487 0.6491 0.8375 0.090 Uiso 1 1 calc R U . . .
C74 C 0.83159(19) 0.58051(14) 0.79562(12) 0.0713(10) Uani 1 1 d . . . . .
H74 H 0.8624 0.5894 0.7841 0.086 Uiso 1 1 calc R U . . .
C75 C 0.79225(17) 0.53133(15) 0.78060(12) 0.0774(12) Uani 1 1 d . . . . .
C76 C 0.7853(2) 0.49511(14) 0.73817(13) 0.0793(12) Uani 1 1 d . . . . .
C77 C 0.8133(2) 0.50991(16) 0.71197(13) 0.0859(14) Uani 1 1 d . . . . .
H77 H 0.8351 0.5432 0.7203 0.103 Uiso 1 1 calc R U . . .
C78 C 0.8105(2) 0.47746(16) 0.67398(13) 0.0792(12) Uani 1 1 d . . . . .
H78 H 0.8282 0.4886 0.6557 0.095 Uiso 1 1 calc R U . . .
C79 C 0.7812(2) 0.42780(17) 0.66235(14) 0.0839(13) Uani 1 1 d . . . . .
H79 H 0.7806 0.4051 0.6370 0.101 Uiso 1 1 calc R U . . .
C80 C 0.75316(18) 0.41285(15) 0.68892(10) 0.0688(10) Uani 1 1 d . . . . .
H80 H 0.7315 0.3795 0.6807 0.083 Uiso 1 1 calc R U . . .
C81 C 0.08365(14) -0.07914(14) 0.43083(10) 0.0594(9) Uani 1 1 d . . . . .
H81 H 0.0819 -0.0629 0.4580 0.071 Uiso 1 1 calc R U . . .
C82 C 0.03225(14) -0.10058(14) 0.39416(11) 0.0626(9) Uani 1 1 d . . . . .
H82 H -0.0043 -0.0987 0.3961 0.075 Uiso 1 1 calc R U . . .
C83 C 0.03775(16) -0.12489(13) 0.35451(11) 0.0630(9) Uani 1 1 d . . . . .
H83 H 0.0040 -0.1397 0.3296 0.076 Uiso 1 1 calc R U . . .
C84 C 0.08916(15) -0.12756(13) 0.35123(11) 0.0589(8) Uani 1 1 d . . . . .
H84 H 0.0916 -0.1437 0.3243 0.071 Uiso 1 1 calc R U . . .
C85 C 0.13892(13) -0.10671(12) 0.38731(10) 0.0473(7) Uani 1 1 d . . . . .
C86 C 0.19303(15) -0.10942(13) 0.38448(10) 0.0552(8) Uani 1 1 d . . . . .
C87 C 0.20667(15) -0.13156(13) 0.34853(10) 0.0566(8) Uani 1 1 d . . . . .
H87 H 0.1772 -0.1467 0.3213 0.068 Uiso 1 1 calc R U . . .
C88 C 0.26073(15) -0.13142(14) 0.35239(11) 0.0591(8) Uani 1 1 d . . . . .
H88 H 0.2694 -0.1455 0.3275 0.071 Uiso 1 1 calc R U . . .
C89 C 0.30534(16) -0.11125(14) 0.39184(11) 0.0608(9) Uani 1 1 d . . . . .
H89 H 0.3430 -0.1127 0.3940 0.073 Uiso 1 1 calc R U . . .
C90 C 0.29250(14) -0.08902(13) 0.42769(10) 0.0534(8) Uani 1 1 d . . . . .
H90 H 0.3222 -0.0742 0.4548 0.064 Uiso 1 1 calc R U . . .
C91 C 0.08937(15) -0.14274(13) 0.54808(11) 0.0613(9) Uani 1 1 d . . . . .
H91 H 0.0836 -0.1156 0.5465 0.074 Uiso 1 1 calc R U . . .
C92 C 0.04676(18) -0.17581(14) 0.55532(12) 0.0687(10) Uani 1 1 d . . . . .
H92 H 0.0112 -0.1721 0.5576 0.082 Uiso 1 1 calc R U . . .
C93 C 0.05652(19) -0.21512(15) 0.55925(13) 0.0694(10) Uani 1 1 d . . . . .
H93 H 0.0290 -0.2368 0.5663 0.083 Uiso 1 1 calc R U . . .
C94 C 0.10624(17) -0.22174(16) 0.55281(13) 0.0707(10) Uani 1 1 d . . . . .
H94 H 0.1108 -0.2498 0.5530 0.085 Uiso 1 1 calc R U . . .
C95 C 0.14978(18) -0.18875(14) 0.54609(13) 0.0670(9) Uani 1 1 d . . . . .
C96 C 0.20032(18) -0.19340(13) 0.53551(13) 0.0647(9) Uani 1 1 d . . . . .
C97 C 0.20091(17) -0.23836(13) 0.51721(11) 0.0639(9) Uani 1 1 d . . . . .
H97 H 0.1695 -0.2658 0.5150 0.077 Uiso 1 1 calc R U . . .
C98 C 0.24800(17) -0.24404(14) 0.50165(10) 0.0624(9) Uani 1 1 d . . . . .
H98 H 0.2489 -0.2747 0.4896 0.075 Uiso 1 1 calc R U . . .
C99 C 0.29349(18) -0.20165(13) 0.50511(12) 0.0649(9) Uani 1 1 d . . . . .
H99 H 0.3260 -0.2039 0.4957 0.078 Uiso 1 1 calc R U . . .
C100 C 0.29104(17) -0.15733(13) 0.52191(11) 0.0580(8) Uani 1 1 d . . . . .
H100 H 0.3211 -0.1296 0.5234 0.070 Uiso 1 1 calc R U . . .
C101 C 0.64944(18) -0.15838(14) 0.80815(11) 0.0647(9) Uani 1 1 d . . . . .
H101 H 0.6105 -0.1601 0.8070 0.078 Uiso 1 1 calc R U . . .
C102 C 0.67202(17) -0.18225(14) 0.82776(11) 0.0615(9) Uani 1 1 d . . . . .
H102 H 0.6492 -0.1998 0.8404 0.074 Uiso 1 1 calc R U . . .
C103 C 0.72809(19) -0.18088(16) 0.82926(13) 0.0736(10) Uani 1 1 d . . . . .
H103 H 0.7443 -0.1973 0.8429 0.088 Uiso 1 1 calc R U . . .
C104 C 0.76024(18) -0.15510(15) 0.81055(12) 0.0668(10) Uani 1 1 d . . . . .
H104 H 0.7988 -0.1538 0.8112 0.080 Uiso 1 1 calc R U . . .
C105 C 0.73647(16) -0.13137(12) 0.79114(10) 0.0555(8) Uani 1 1 d . . . . .
C106 C 0.76306(16) -0.10127(13) 0.77124(12) 0.0624(9) Uani 1 1 d . . . . .
C107 C 0.81905(16) -0.09506(14) 0.76987(12) 0.0653(9) Uani 1 1 d . . . . .
H107 H 0.8402 -0.1098 0.7823 0.078 Uiso 1 1 calc R U . . .
C108 C 0.84507(18) -0.06682(16) 0.75005(12) 0.0717(10) Uani 1 1 d . . . . .
H108 H 0.8840 -0.0619 0.7489 0.086 Uiso 1 1 calc R U . . .
C109 C 0.81170(17) -0.04577(15) 0.73183(12) 0.0677(10) Uani 1 1 d . . . . .
H109 H 0.8285 -0.0269 0.7179 0.081 Uiso 1 1 calc R U . . .
C110 C 0.75484(14) -0.05209(12) 0.73393(10) 0.0553(8) Uani 1 1 d . . . . .
H110 H 0.7332 -0.0372 0.7223 0.066 Uiso 1 1 calc R U . . .
C111 C 0.46696(19) -0.24810(16) 0.69799(14) 0.0772(11) Uani 1 1 d . . . . .
H111 H 0.4662 -0.2275 0.7239 0.093 Uiso 1 1 calc R U . . .
C112 C 0.44177(18) -0.29768(14) 0.68527(11) 0.0695(10) Uani 1 1 d . . . . .
H112 H 0.4247 -0.3114 0.7024 0.083 Uiso 1 1 calc R U . . .
C113 C 0.44258(19) -0.32673(16) 0.64593(14) 0.0794(12) Uani 1 1 d . . . . .
H113 H 0.4240 -0.3606 0.6359 0.095 Uiso 1 1 calc R U . . .
C114 C 0.46937(19) -0.30734(14) 0.62180(12) 0.0846(14) Uani 1 1 d . . . . .
H114 H 0.4699 -0.3278 0.5957 0.102 Uiso 1 1 calc R U . . .
C115 C 0.49542(17) -0.25854(14) 0.63515(12) 0.0654(9) Uani 1 1 d . . . . .
C116 C 0.51601(17) -0.23692(13) 0.60894(11) 0.0647(9) Uani 1 1 d . . . . .
C117 C 0.51056(18) -0.26229(16) 0.56705(12) 0.0760(11) Uani 1 1 d . . . . .
H117 H 0.4856 -0.2956 0.5529 0.091 Uiso 1 1 calc R U . . .
C118 C 0.54132(17) -0.23930(14) 0.54585(12) 0.0659(9) Uani 1 1 d . . . . .
H118 H 0.5374 -0.2563 0.5172 0.079 Uiso 1 1 calc R U . . .
C119 C 0.57787(18) -0.19092(14) 0.56761(11) 0.0659(10) Uani 1 1 d . . . . .
H119 H 0.6001 -0.1746 0.5540 0.079 Uiso 1 1 calc R U . . .
C120 C 0.58238(17) -0.16606(13) 0.60884(11) 0.0592(8) Uani 1 1 d . . . . .
H120 H 0.6071 -0.1327 0.6233 0.071 Uiso 1 1 calc R U . . .
C121 C 0.44670(16) 0.45374(16) 0.88070(12) 0.0663(10) Uani 1 1 d . . . . .
H12A H 0.4771 0.4454 0.8944 0.099 Uiso 1 1 calc R U . . .
H12B H 0.4631 0.4884 0.8885 0.099 Uiso 1 1 calc R U . . .
H12C H 0.4345 0.4365 0.8499 0.099 Uiso 1 1 calc R U . . .
C122 C 0.39373(13) 0.44001(10) 0.89503(8) 0.0439(6) Uani 1 1 d . . . . .
C123 C 0.38806(13) 0.41912(11) 0.92416(9) 0.0457(6) Uani 1 1 d . . . . .
C124 C 0.32914(13) 0.40795(11) 0.92592(8) 0.0441(7) Uani 1 1 d . . . . .
C125 C 0.30623(13) 0.39024(11) 0.95714(9) 0.0461(7) Uani 1 1 d . . . . .
H123 H 0.3373 0.3853 0.9743 0.069 Uiso 1 1 calc R U . . .
H124 H 0.2709 0.3599 0.9415 0.069 Uiso 1 1 calc R U . . .
H125 H 0.2958 0.4142 0.9757 0.069 Uiso 1 1 calc R U . . .
C126 C 0.39794(12) 0.33235(11) 0.86689(9) 0.0487(7) Uani 1 1 d . . . . .
H12D H 0.4050 0.3036 0.8540 0.073 Uiso 1 1 calc R U . . .
H12E H 0.4026 0.3509 0.8497 0.073 Uiso 1 1 calc R U . . .
H12F H 0.3574 0.3229 0.8683 0.073 Uiso 1 1 calc R U . . .
C127 C 0.44233(11) 0.36272(9) 0.91101(8) 0.0363(5) Uani 1 1 d . . . . .
C128 C 0.43350(13) 0.40225(10) 0.93828(9) 0.0409(6) Uani 1 1 d . . . . .
C129 C 0.46906(12) 0.42427(11) 0.98188(9) 0.0493(7) Uani 1 1 d . . . . .
C130 C 0.44551(15) 0.45051(11) 1.01315(9) 0.0485(7) Uani 1 1 d . . . . .
H134 H 0.4077 0.4497 0.9980 0.073 Uiso 1 1 calc R U . . .
H135 H 0.4744 0.4839 1.0293 0.073 Uiso 1 1 calc R U . . .
H136 H 0.4390 0.4351 1.0326 0.073 Uiso 1 1 calc R U . . .
C131 C 0.27205(17) 0.34957(13) 0.74102(11) 0.0632(9) Uani 1 1 d . . . . .
H13D H 0.3061 0.3411 0.7466 0.095 Uiso 1 1 calc R U . . .
H13E H 0.2863 0.3831 0.7449 0.095 Uiso 1 1 calc R U . . .
H13F H 0.2454 0.3288 0.7119 0.095 Uiso 1 1 calc R U . . .
C132 C 0.23876(14) 0.34292(11) 0.77138(9) 0.0484(7) Uani 1 1 d . . . . .
C133 C 0.20237(14) 0.30104(11) 0.77459(9) 0.0470(7) Uani 1 1 d . . . . .
C134 C 0.18718(13) 0.31477(10) 0.81161(9) 0.0513(8) Uani 1 1 d . . . . .
C135 C 0.14672(15) 0.28310(11) 0.82740(10) 0.0535(7) Uani 1 1 d . . . . .
H13G H 0.1119 0.2578 0.8034 0.080 Uiso 1 1 calc R U . . .
H13H H 0.1336 0.3026 0.8480 0.080 Uiso 1 1 calc R U . . .
H13I H 0.1686 0.2685 0.8409 0.080 Uiso 1 1 calc R U . . .
C136 C 0.26459(15) 0.25130(12) 0.79895(10) 0.0582(8) Uani 1 1 d . . . . .
H13J H 0.2481 0.2506 0.8218 0.087 Uiso 1 1 calc R U . . .
H13K H 0.2841 0.2846 0.8028 0.087 Uiso 1 1 calc R U . . .
H13L H 0.2937 0.2370 0.7995 0.087 Uiso 1 1 calc R U . . .
C137 C 0.21551(12) 0.22346(10) 0.75740(8) 0.0415(6) Uani 1 1 d . . . . .
C138 C 0.18413(14) 0.25017(12) 0.74535(10) 0.0541(8) Uani 1 1 d . . . . .
C139 C 0.14188(13) 0.22594(11) 0.70491(9) 0.0470(7) Uani 1 1 d . . . . .
C140 C 0.10466(17) 0.25125(13) 0.69410(11) 0.0658(10) Uani 1 1 d . . . . .
H14A H 0.1205 0.2676 0.6772 0.099 Uiso 1 1 calc R U . . .
H14B H 0.1055 0.2749 0.7202 0.099 Uiso 1 1 calc R U . . .
H14C H 0.0635 0.2279 0.6778 0.099 Uiso 1 1 calc R U . . .
C141 C 0.03245(16) 0.00577(12) 0.77781(10) 0.0628(9) Uani 1 1 d . . . . .
H14D H 0.0131 -0.0112 0.7932 0.094 Uiso 1 1 calc R U . . .
H14E H 0.0459 -0.0149 0.7584 0.094 Uiso 1 1 calc R U . . .
H14F H 0.0041 0.0139 0.7616 0.094 Uiso 1 1 calc R U . . .
C142 C 0.08412(13) 0.05014(11) 0.80821(9) 0.0460(6) Uani 1 1 d . . . . .
C143 C 0.12210(11) 0.08653(10) 0.79945(9) 0.0411(6) Uani 1 1 d . . . . .
C144 C 0.16609(11) 0.12235(10) 0.83971(8) 0.0385(6) Uani 1 1 d . U . . .
C145 C 0.21824(14) 0.16751(12) 0.84896(10) 0.0547(8) Uani 1 1 d . . . . .
H14G H 0.2045 0.1929 0.8494 0.082 Uiso 1 1 calc R U . . .
H14H H 0.2369 0.1614 0.8270 0.082 Uiso 1 1 calc R U . . .
H14I H 0.2474 0.1777 0.8766 0.082 Uiso 1 1 calc R U . . .
C146 C 0.04067(13) 0.11798(13) 0.76675(10) 0.0522(7) Uani 1 1 d . . . . .
H14J H 0.0205 0.1360 0.7570 0.078 Uiso 1 1 calc R U . . .
H14K H 0.0646 0.1367 0.7968 0.078 Uiso 1 1 calc R U . . .
H14L H 0.0109 0.0874 0.7630 0.078 Uiso 1 1 calc R U . . .
C147 C 0.08029(13) 0.10853(12) 0.74156(9) 0.0469(7) Uani 1 1 d . . . . .
C148 C 0.12073(12) 0.09149(10) 0.75902(8) 0.0402(6) Uani 1 1 d . . . . .
C149 C 0.15275(13) 0.07335(10) 0.73313(9) 0.0462(7) Uani 1 1 d . . . . .
C150 C 0.19294(17) 0.05310(14) 0.75027(11) 0.0639(9) Uani 1 1 d . . . . .
H15A H 0.2011 0.0324 0.7270 0.096 Uiso 1 1 calc R U . . .
H15B H 0.1736 0.0343 0.7644 0.096 Uiso 1 1 calc R U . . .
H15C H 0.2305 0.0794 0.7706 0.096 Uiso 1 1 calc R U . . .
C151 C 0.13578(12) -0.05768(10) 0.85808(10) 0.0474(7) Uani 1 1 d . . . . .
H15D H 0.1291 -0.0751 0.8760 0.071 Uiso 1 1 calc R U . . .
H15E H 0.1530 -0.0725 0.8377 0.071 Uiso 1 1 calc R U . . .
H15F H 0.0978 -0.0590 0.8428 0.071 Uiso 1 1 calc R U . . .
C152 C 0.17825(14) -0.00586(11) 0.88540(10) 0.0486(7) Uani 1 1 d . . . . .
C153 C 0.24111(12) 0.01703(10) 0.89975(9) 0.0426(6) Uani 1 1 d . . . . .
C154 C 0.25927(13) 0.06706(11) 0.92322(9) 0.0459(6) Uani 1 1 d . . . . .
C155 C 0.32142(12) 0.10571(10) 0.94716(10) 0.0458(6) Uani 1 1 d . . . . .
H15G H 0.3360 0.1051 0.9746 0.069 Uiso 1 1 calc R U . . .
H15H H 0.3207 0.1371 0.9516 0.069 Uiso 1 1 calc R U . . .
H15I H 0.3478 0.1001 0.9308 0.069 Uiso 1 1 calc R U . . .
C156 C 0.28009(14) -0.02867(13) 0.94869(10) 0.0543(8) Uani 1 1 d . . . . .
H15J H 0.2516 -0.0622 0.9374 0.081 Uiso 1 1 calc R U . . .
H15K H 0.2590 -0.0076 0.9544 0.081 Uiso 1 1 calc R U . . .
H15L H 0.3103 -0.0209 0.9750 0.081 Uiso 1 1 calc R U . . .
C157 C 0.30952(12) -0.02147(10) 0.91698(9) 0.0433(6) Uani 1 1 d . . . . .
C158 C 0.28531(13) -0.00266(10) 0.89075(9) 0.0429(6) Uani 1 1 d . . . . .
C159 C 0.30516(12) -0.00247(11) 0.85544(9) 0.0440(6) Uani 1 1 d . . . . .
C160 C 0.27500(13) 0.01259(12) 0.82450(9) 0.0493(7) Uani 1 1 d . . . . .
H16A H 0.3047 0.0313 0.8153 0.074 Uiso 1 1 calc R U . . .
H16B H 0.2555 0.0323 0.8381 0.074 Uiso 1 1 calc R U . . .
H16C H 0.2451 -0.0160 0.7999 0.074 Uiso 1 1 calc R U . . .
C161 C 0.69765(16) 0.28801(15) 0.97340(11) 0.0637(9) Uani 1 1 d . . . . .
H16D H 0.7405 0.3041 0.9790 0.096 Uiso 1 1 calc R U . . .
H16E H 0.6772 0.3059 0.9638 0.096 Uiso 1 1 calc R U . . .
H16F H 0.6823 0.2553 0.9514 0.096 Uiso 1 1 calc R U . . .
C162 C 0.68713(15) 0.28605(11) 1.01263(9) 0.0479(7) Uani 1 1 d . . . . .
C163 C 0.65390(15) 0.30799(12) 1.03385(10) 0.0550(8) Uani 1 1 d . . . . .
C164 C 0.65244(15) 0.29829(13) 1.07028(10) 0.0537(8) Uani 1 1 d . . . . .
C165 C 0.62460(17) 0.30698(14) 1.10399(10) 0.0617(9) Uani 1 1 d . . . . .
H16G H 0.6258 0.3395 1.1131 0.093 Uiso 1 1 calc R U . . .
H16H H 0.6466 0.3037 1.1282 0.093 Uiso 1 1 calc R U . . .
H16I H 0.5831 0.2835 1.0929 0.093 Uiso 1 1 calc R U . . .
C166 C 0.53789(19) 0.26096(14) 0.98171(12) 0.0714(10) Uani 1 1 d . . . . .
H16J H 0.5398 0.2521 1.0058 0.107 Uiso 1 1 calc R U . . .
H16K H 0.5624 0.2495 0.9661 0.107 Uiso 1 1 calc R U . . .
H16L H 0.4965 0.2463 0.9629 0.107 Uiso 1 1 calc R U . . .
C167 C 0.56088(14) 0.31453(13) 0.99761(11) 0.0568(8) Uani 1 1 d . . . . .
C168 C 0.62311(13) 0.33483(11) 1.02113(9) 0.0441(6) Uani 1 1 d . . . . .
C169 C 0.64258(13) 0.38579(11) 1.03828(9) 0.0482(7) Uani 1 1 d . . . . .
C170 C 0.70077(15) 0.41244(14) 1.07223(11) 0.0624(9) Uani 1 1 d . . . . .
H17A H 0.7189 0.4449 1.0738 0.094 Uiso 1 1 calc R U . . .
H17B H 0.7269 0.3958 1.0661 0.094 Uiso 1 1 calc R U . . .
H17C H 0.6953 0.4143 1.0993 0.094 Uiso 1 1 calc R U . . .
C171 C 0.64428(16) 0.11964(16) 0.94064(11) 0.0719(11) Uani 1 1 d . . . . .
H17D H 0.6700 0.1482 0.9385 0.108 Uiso 1 1 calc R U . . .
H17E H 0.6045 0.1062 0.9198 0.108 Uiso 1 1 calc R U . . .
H17F H 0.6613 0.0956 0.9351 0.108 Uiso 1 1 calc R U . . .
C172 C 0.63982(12) 0.13324(11) 0.98434(9) 0.0447(6) Uani 1 1 d . . . . .
C173 C 0.59099(12) 0.11259(10) 0.99751(9) 0.0430(6) Uani 1 1 d . . . . .
C174 C 0.60751(13) 0.13878(12) 1.04096(9) 0.0461(6) Uani 1 1 d . . . . .
C175 C 0.57501(14) 0.13091(12) 1.07148(9) 0.0519(7) Uani 1 1 d . . . . .
H17G H 0.5534 0.1517 1.0761 0.078 Uiso 1 1 calc R U . . .
H17H H 0.6038 0.1386 1.0985 0.078 Uiso 1 1 calc R U . . .
H17I H 0.5467 0.0973 1.0596 0.078 Uiso 1 1 calc R U . . .
C176 C 0.49786(15) 0.13888(11) 0.96333(11) 0.0548(8) Uani 1 1 d . . . . .
H17J H 0.4699 0.1415 0.9416 0.082 Uiso 1 1 calc R U . . .
H17K H 0.5387 0.1560 0.9648 0.082 Uiso 1 1 calc R U . . .
H17L H 0.4930 0.1530 0.9908 0.082 Uiso 1 1 calc R U . . .
C177 C 0.48545(12) 0.08702(10) 0.95227(10) 0.0445(6) Uani 1 1 d . . . . .
C178 C 0.53194(12) 0.07284(10) 0.96845(9) 0.0394(6) Uani 1 1 d . . . . .
C179 C 0.52513(11) 0.02478(10) 0.96027(8) 0.0356(5) Uani 1 1 d . . . . .
C180 C 0.57519(13) 0.01300(12) 0.97857(11) 0.0511(7) Uani 1 1 d . . . . .
H18A H 0.5591 -0.0204 0.9752 0.077 Uiso 1 1 calc R U . . .
H18B H 0.5947 0.0344 1.0087 0.077 Uiso 1 1 calc R U . . .
H18C H 0.6043 0.0173 0.9637 0.077 Uiso 1 1 calc R U . . .
C181 C 0.50414(14) 0.26256(13) 0.67841(12) 0.0595(8) Uani 1 1 d . . . . .
H18D H 0.4972 0.2293 0.6616 0.089 Uiso 1 1 calc R U . . .
H18E H 0.4884 0.2757 0.6597 0.089 Uiso 1 1 calc R U . . .
H18F H 0.4840 0.2633 0.6996 0.089 Uiso 1 1 calc R U . . .
C182 C 0.57031(15) 0.29234(11) 0.70044(9) 0.0479(7) Uani 1 1 d . . . . .
C183 C 0.61847(13) 0.28150(11) 0.71083(10) 0.0503(7) Uani 1 1 d . . . . .
C184 C 0.67030(15) 0.32465(12) 0.73511(11) 0.0581(8) Uani 1 1 d . . . . .
C185 C 0.73401(15) 0.33178(13) 0.75431(13) 0.0657(9) Uani 1 1 d . . . . .
H18G H 0.7596 0.3479 0.7411 0.099 Uiso 1 1 calc R U . . .
H18H H 0.7355 0.3005 0.7494 0.099 Uiso 1 1 calc R U . . .
H18I H 0.7481 0.3515 0.7848 0.099 Uiso 1 1 calc R U . . .
C186 C 0.60014(17) 0.24353(12) 0.77347(10) 0.0604(9) Uani 1 1 d . . . . .
H18J H 0.5721 0.2247 0.7836 0.091 Uiso 1 1 calc R U . . .
H18K H 0.5878 0.2681 0.7693 0.091 Uiso 1 1 calc R U . . .
H18L H 0.6402 0.2590 0.7944 0.091 Uiso 1 1 calc R U . . .
C187 C 0.60073(12) 0.20962(11) 0.73047(8) 0.0436(7) Uani 1 1 d . . . . .
C188 C 0.61503(12) 0.23115(11) 0.70114(10) 0.0503(7) Uani 1 1 d . . . . .
C189 C 0.62889(13) 0.20829(11) 0.66852(9) 0.0463(7) Uani 1 1 d . . . . .
C190 C 0.65688(17) 0.23647(13) 0.64364(11) 0.0631(9) Uani 1 1 d . . . . .
H19A H 0.6990 0.2421 0.6498 0.095 Uiso 1 1 calc R U . . .
H19B H 0.6533 0.2673 0.6524 0.095 Uiso 1 1 calc R U . . .
H19C H 0.6358 0.2176 0.6132 0.095 Uiso 1 1 calc R U . . .
C191 C 0.50039(13) 0.36226(13) 0.81022(10) 0.0540(8) Uani 1 1 d . . . . .
H19D H 0.4782 0.3762 0.7960 0.081 Uiso 1 1 calc R U . . .
H19E H 0.4927 0.3653 0.8369 0.081 Uiso 1 1 calc R U . . .
H19F H 0.4875 0.3283 0.7919 0.081 Uiso 1 1 calc R U . . .
C192 C 0.56693(14) 0.38883(10) 0.81934(9) 0.0435(6) Uani 1 1 d . . . . .
C193 C 0.61526(14) 0.40258(11) 0.85550(9) 0.0479(7) Uani 1 1 d . . . . .
C194 C 0.66799(14) 0.42224(13) 0.84641(11) 0.0598(8) Uani 1 1 d . . . . .
C195 C 0.73054(14) 0.44520(12) 0.87611(9) 0.0528(8) Uani 1 1 d . . . . .
H19G H 0.7366 0.4752 0.8988 0.079 Uiso 1 1 calc R U . . .
H19H H 0.7583 0.4520 0.8607 0.079 Uiso 1 1 calc R U . . .
H19I H 0.7377 0.4234 0.8883 0.079 Uiso 1 1 calc R U . . .
C196 C 0.61677(16) 0.48096(12) 0.91649(11) 0.0566(8) Uani 1 1 d . . . . .
H19J H 0.5817 0.4774 0.8956 0.085 Uiso 1 1 calc R U . . .
H19K H 0.6502 0.4856 0.9055 0.085 Uiso 1 1 calc R U . . .
H19L H 0.6274 0.5089 0.9429 0.085 Uiso 1 1 calc R U . . .
C197 C 0.60327(13) 0.43740(10) 0.92470(8) 0.0444(6) Uani 1 1 d . . . . .
C198 C 0.60858(13) 0.39842(11) 0.89434(8) 0.0460(7) Uani 1 1 d . . . . .
C199 C 0.60703(12) 0.35682(9) 0.90271(8) 0.0395(6) Uani 1 1 d . . . . .
C200 C 0.61914(17) 0.31945(12) 0.87367(12) 0.0611(9) Uani 1 1 d . . . . .
H20A H 0.6390 0.3056 0.8896 0.092 Uiso 1 1 calc R U . . .
H20B H 0.6450 0.3335 0.8596 0.092 Uiso 1 1 calc R U . . .
H20C H 0.5815 0.2942 0.8524 0.092 Uiso 1 1 calc R U . . .
C201 C 0.16557(17) 0.03643(13) 0.50546(10) 0.0571(8) Uani 1 1 d . . . . .
H20D H 0.1256 0.0220 0.4846 0.086 Uiso 1 1 calc R U . . .
H20E H 0.1949 0.0360 0.4907 0.086 Uiso 1 1 calc R U . . .
H20F H 0.1746 0.0697 0.5238 0.086 Uiso 1 1 calc R U . . .
C202 C 0.16812(14) 0.00823(11) 0.53195(9) 0.0496(7) Uani 1 1 d . . . . .
C203 C 0.16255(13) 0.01628(11) 0.57227(9) 0.0460(7) Uani 1 1 d . . . . .
C204 C 0.17121(14) -0.02037(11) 0.58170(10) 0.0482(7) Uani 1 1 d . . . . .
C205 C 0.17122(17) -0.02690(14) 0.62305(12) 0.0633(9) Uani 1 1 d . . . . .
H20G H 0.1644 -0.0009 0.6423 0.095 Uiso 1 1 calc R U . . .
H20H H 0.2098 -0.0261 0.6365 0.095 Uiso 1 1 calc R U . . .
H20I H 0.1395 -0.0578 0.6166 0.095 Uiso 1 1 calc R U . . .
C206 C 0.04556(14) 0.01108(14) 0.56946(10) 0.0609(9) Uani 1 1 d . . . . .
H20J H 0.0287 -0.0097 0.5829 0.091 Uiso 1 1 calc R U . . .
H20K H 0.0594 -0.0059 0.5477 0.091 Uiso 1 1 calc R U . . .
H20L H 0.0150 0.0197 0.5563 0.091 Uiso 1 1 calc R U . . .
C207 C 0.09684(13) 0.05557(11) 0.60215(10) 0.0474(7) Uani 1 1 d . . . . .
C208 C 0.15451(14) 0.05666(11) 0.60148(9) 0.0495(7) Uani 1 1 d . . . . .
C209 C 0.20379(14) 0.09961(11) 0.63134(10) 0.0481(7) Uani 1 1 d . . . . .
C210 C 0.26341(14) 0.10018(12) 0.62775(10) 0.0514(7) Uani 1 1 d . . . . .
H21A H 0.2934 0.1333 0.6412 0.077 Uiso 1 1 calc R U . . .
H21B H 0.2598 0.0861 0.5978 0.077 Uiso 1 1 calc R U . . .
H21C H 0.2755 0.0815 0.6419 0.077 Uiso 1 1 calc R U . . .
C211 C 0.35492(16) 0.03257(12) 0.50221(11) 0.0600(8) Uani 1 1 d . . . . .
H21D H 0.3733 0.0673 0.5195 0.090 Uiso 1 1 calc R U . . .
H21E H 0.3170 0.0241 0.4812 0.090 Uiso 1 1 calc R U . . .
H21F H 0.3816 0.0233 0.4877 0.090 Uiso 1 1 calc R U . . .
C212 C 0.34408(14) 0.00720(12) 0.52950(10) 0.0543(8) Uani 1 1 d . . . . .
C213 C 0.38041(15) 0.01151(12) 0.56824(10) 0.0543(8) Uani 1 1 d . . . . .
C214 C 0.34743(14) -0.02470(11) 0.57927(10) 0.0501(7) Uani 1 1 d . . . . .
C215 C 0.35995(16) -0.03408(13) 0.61753(10) 0.0570(8) Uani 1 1 d . . . . .
H21G H 0.3237 -0.0580 0.6169 0.085 Uiso 1 1 calc R U . . .
H21H H 0.3733 -0.0042 0.6428 0.085 Uiso 1 1 calc R U . . .
H21I H 0.3912 -0.0462 0.6183 0.085 Uiso 1 1 calc R U . . .
C216 C 0.39097(13) 0.09995(12) 0.62429(10) 0.0580(9) Uani 1 1 d . . . . .
H21J H 0.3851 0.1006 0.6510 0.087 Uiso 1 1 calc R U . . .
H21K H 0.3568 0.0736 0.6005 0.087 Uiso 1 1 calc R U . . .
H21L H 0.3945 0.1305 0.6228 0.087 Uiso 1 1 calc R U . . .
C217 C 0.44808(13) 0.09253(11) 0.62198(9) 0.0444(6) Uani 1 1 d . . . . .
C218 C 0.44124(13) 0.04722(11) 0.59313(9) 0.0463(7) Uani 1 1 d . . . . .
C219 C 0.49155(14) 0.03721(11) 0.58676(9) 0.0480(7) Uani 1 1 d . . . . .
C220 C 0.48082(15) -0.01020(11) 0.55474(9) 0.0497(7) Uani 1 1 d . . . . .
H22A H 0.5190 -0.0127 0.5556 0.074 Uiso 1 1 calc R U . . .
H22B H 0.4606 -0.0137 0.5265 0.074 Uiso 1 1 calc R U . . .
H22C H 0.4558 -0.0356 0.5609 0.074 Uiso 1 1 calc R U . . .
C221 C 0.68193(16) 0.02751(15) 0.77369(14) 0.0771(12) Uani 1 1 d . . . . .
H22D H 0.7198 0.0355 0.7680 0.116 Uiso 1 1 calc R U . . .
H22E H 0.6864 0.0207 0.7989 0.116 Uiso 1 1 calc R U . . .
H22F H 0.6705 0.0547 0.7785 0.116 Uiso 1 1 calc R U . . .
C222 C 0.63431(15) -0.01606(12) 0.73619(9) 0.0515(7) Uani 1 1 d . . . . .
C223 C 0.59325(14) -0.01494(12) 0.70330(10) 0.0505(7) Uani 1 1 d . . . . .
C224 C 0.55557(13) -0.06367(12) 0.67494(10) 0.0478(7) Uani 1 1 d . . . . .
C225 C 0.50986(17) -0.08286(16) 0.63219(10) 0.0651(10) Uani 1 1 d . . . . .
H22G H 0.4902 -0.1179 0.6210 0.098 Uiso 1 1 calc R U . . .
H22H H 0.5294 -0.0740 0.6128 0.098 Uiso 1 1 calc R U . . .
H22I H 0.4802 -0.0692 0.6348 0.098 Uiso 1 1 calc R U . . .
C226 C 0.49594(14) 0.00953(12) 0.71819(10) 0.0518(7) Uani 1 1 d . . . . .
H22J H 0.4704 0.0255 0.7275 0.078 Uiso 1 1 calc R U . . .
H22K H 0.5200 0.0074 0.7423 0.078 Uiso 1 1 calc R U . . .
H22L H 0.4711 -0.0228 0.6961 0.078 Uiso 1 1 calc R U . . .
C227 C 0.53693(14) 0.03838(12) 0.70069(10) 0.0520(7) Uani 1 1 d . . . . .
C228 C 0.58598(14) 0.02456(12) 0.69722(9) 0.0496(7) Uani 1 1 d . . . . .
C229 C 0.63227(13) 0.05621(11) 0.68779(10) 0.0480(7) Uani 1 1 d . . . . .
C230 C 0.67856(15) 0.03671(13) 0.67870(13) 0.0614(9) Uani 1 1 d . . . . .
H23A H 0.6866 0.0400 0.6535 0.092 Uiso 1 1 calc R U . . .
H23B H 0.6634 0.0028 0.6737 0.092 Uiso 1 1 calc R U . . .
H23C H 0.7154 0.0548 0.7030 0.092 Uiso 1 1 calc R U . . .
C231 C 0.60640(15) -0.05808(13) 0.85247(10) 0.0573(8) Uani 1 1 d . . . . .
H23D H 0.6434 -0.0625 0.8527 0.086 Uiso 1 1 calc R U . . .
H23E H 0.5906 -0.0688 0.8725 0.086 Uiso 1 1 calc R U . . .
H23F H 0.6145 -0.0240 0.8608 0.086 Uiso 1 1 calc R U . . .
C232 C 0.56111(14) -0.08716(14) 0.80838(9) 0.0549(8) Uani 1 1 d . . . . .
C233 C 0.50155(15) -0.09353(11) 0.79453(10) 0.0510(7) Uani 1 1 d . . . . .
C234 C 0.47983(14) -0.11957(12) 0.75102(9) 0.0509(7) Uani 1 1 d . . . . .
C235 C 0.41881(14) -0.13669(14) 0.71906(11) 0.0612(9) Uani 1 1 d . . . . .
H23G H 0.3932 -0.1256 0.7337 0.092 Uiso 1 1 calc R U . . .
H23H H 0.4009 -0.1718 0.7051 0.092 Uiso 1 1 calc R U . . .
H23I H 0.4230 -0.1237 0.6978 0.092 Uiso 1 1 calc R U . . .
C236 C 0.40132(15) -0.15210(11) 0.81297(10) 0.0516(8) Uani 1 1 d . . . . .
H23J H 0.3826 -0.1646 0.8311 0.077 Uiso 1 1 calc R U . . .
H23K H 0.4343 -0.1617 0.8104 0.077 Uiso 1 1 calc R U . . .
H23L H 0.3718 -0.1651 0.7848 0.077 Uiso 1 1 calc R U . . .
C237 C 0.42462(14) -0.09851(11) 0.83210(10) 0.0460(7) Uani 1 1 d . . . . .
C238 C 0.46779(14) -0.07045(11) 0.81857(9) 0.0464(7) Uani 1 1 d . . . . .
C239 C 0.48448(12) -0.01999(11) 0.83474(9) 0.0409(6) Uani 1 1 d . . . . .
C240 C 0.53122(14) 0.00942(11) 0.82156(10) 0.0481(7) Uani 1 1 d . . . . .
H24A H 0.5145 0.0263 0.8075 0.072 Uiso 1 1 calc R U . . .
H24B H 0.5438 -0.0118 0.8020 0.072 Uiso 1 1 calc R U . . .
H24C H 0.5657 0.0328 0.8467 0.072 Uiso 1 1 calc R U . . .
F1 F 0.89587(10) 0.80539(9) 0.00076(7) 0.0818(7) Uani 1 1 d . . . . .
F2 F 0.94944(10) 0.86202(8) 0.06783(7) 0.0707(6) Uani 1 1 d . . . . .
F3 F 1.02805(11) 0.89540(9) 0.04561(8) 0.0908(8) Uani 1 1 d . . . . .
F4 F 0.97488(10) 0.84363(8) -0.02008(7) 0.0756(6) Uani 1 1 d . . . . .
F5 F 0.99774(11) 0.81765(9) 0.02927(8) 0.0805(6) Uani 1 1 d . . . . .
F6 F 0.93412(11) 0.88837(9) 0.02315(8) 0.0816(7) Uani 1 1 d . . . . .
F7 F 0.87703(12) 0.48235(9) 0.19829(8) 0.0917(7) Uani 1 1 d . . . . .
F8 F 0.97649(11) 0.49701(9) 0.18443(8) 0.0820(6) Uani 1 1 d . . . . .
F9 F 0.92239(10) 0.47806(9) 0.11555(8) 0.0822(7) Uani 1 1 d . . . . .
F10 F 0.84261(10) 0.46482(10) 0.12777(9) 0.0926(8) Uani 1 1 d . . . . .
F11 F 0.91857(11) 0.53708(10) 0.17137(8) 0.0884(7) Uani 1 1 d . . . . .
F12 F 0.89451(13) 0.42815(9) 0.15178(8) 0.0912(8) Uani 1 1 d . . . . .
F13 F 0.32424(11) 0.81497(9) 0.18644(8) 0.0875(7) Uani 1 1 d . . . . .
F14 F 0.22423(11) 0.77008(9) 0.15471(9) 0.0868(7) Uani 1 1 d . . . . .
F15 F 0.24242(12) 0.73083(9) 0.09550(8) 0.0911(8) Uani 1 1 d . . . . .
F16 F 0.33824(11) 0.78357(10) 0.12229(8) 0.0892(7) Uani 1 1 d . . . . .
F17 F 0.28570(11) 0.73068(9) 0.15601(8) 0.0878(7) Uani 1 1 d . . . . .
F18 F 0.26723(10) 0.81468(9) 0.12762(9) 0.0857(7) Uani 1 1 d . . . . .
F19 F 0.40050(12) 0.66351(9) 0.44333(8) 0.0852(7) Uani 1 1 d . . . . .
F20 F 0.38000(11) 0.72269(9) 0.48762(8) 0.0843(7) Uani 1 1 d . . . . .
F21 F 0.33355(11) 0.72976(9) 0.42928(9) 0.0894(7) Uani 1 1 d . . . . .
F22 F 0.36904(11) 0.68246(9) 0.38848(8) 0.0830(7) Uani 1 1 d . . . . .
F23 F 0.30338(12) 0.65713(10) 0.43070(8) 0.0933(8) Uani 1 1 d . . . . .
F24 F 0.43563(11) 0.74276(9) 0.45443(8) 0.0846(7) Uani 1 1 d . . . . .
F25 F 0.20101(11) 0.82693(9) 0.70501(8) 0.0828(7) Uani 1 1 d . . . . .
F26 F 0.14606(12) 0.86457(10) 0.73302(8) 0.0892(7) Uani 1 1 d . . . . .
F27 F 0.16802(11) 0.91447(9) 0.70031(8) 0.0804(6) Uani 1 1 d . . . . .
F28 F 0.23935(11) 0.88779(10) 0.68365(9) 0.0877(7) Uani 1 1 d . . . . .
F29 F 0.24247(11) 0.90564(9) 0.75443(8) 0.0932(8) Uani 1 1 d . . . . .
F30 F 0.14093(11) 0.83349(9) 0.66037(8) 0.0905(7) Uani 1 1 d . . . . .
F31 F 0.27954(11) 0.61779(9) 0.58014(8) 0.0828(7) Uani 1 1 d . . . . .
F32 F 0.22450(12) 0.65908(9) 0.60548(8) 0.0888(7) Uani 1 1 d . . . . .
F33 F 0.21317(10) 0.67428(9) 0.54329(8) 0.0839(7) Uani 1 1 d . . . . .
F34 F 0.25215(11) 0.62374(9) 0.51575(8) 0.0828(7) Uani 1 1 d . . . . .
F35 F 0.18132(11) 0.60037(10) 0.54474(8) 0.0940(8) Uani 1 1 d . . . . .
F36 F 0.30608(11) 0.69619(9) 0.58761(8) 0.0904(7) Uani 1 1 d . . . . .
F37 F 0.40228(12) 0.49071(9) 0.53811(8) 0.0897(7) Uani 1 1 d . . . . .
F38 F 0.42604(12) 0.56074(10) 0.59533(9) 0.0930(8) Uani 1 1 d . . . . .
F39 F 0.37890(11) 0.59004(9) 0.55647(8) 0.0832(7) Uani 1 1 d . . . . .
F40 F 0.35074(11) 0.51902(10) 0.49569(8) 0.0903(7) Uani 1 1 d . . . . .
F41 F 0.33099(11) 0.51137(9) 0.55292(8) 0.0859(7) Uani 1 1 d . . . . .
F42 F 0.45089(10) 0.56546(9) 0.53663(8) 0.0843(7) Uani 1 1 d . . . . .
F43 F 0.52406(11) 0.56537(9) 0.67876(8) 0.0893(7) Uani 1 1 d . . . . .
F44 F 0.58812(12) 0.61132(10) 0.74841(8) 0.0931(8) Uani 1 1 d . . . . .
F45 F 0.65073(12) 0.66143(9) 0.72808(8) 0.0928(8) Uani 1 1 d . . . . .
F46 F 0.58583(11) 0.61923(9) 0.65904(8) 0.0848(7) Uani 1 1 d . . . . .
F47 F 0.54438(13) 0.64254(10) 0.70881(9) 0.0978(8) Uani 1 1 d . . . . .
F48 F 0.62400(12) 0.58176(10) 0.69471(8) 0.0873(7) Uani 1 1 d . . . . .
F49 F 0.27011(10) -0.00044(8) 0.05583(7) 0.0731(6) Uani 1 1 d . . . . .
F50 F 0.24252(9) 0.03591(9) 0.11195(7) 0.0700(6) Uani 1 1 d . . . . .
F51 F 0.18983(10) 0.06092(8) 0.06982(8) 0.0750(6) Uani 1 1 d . . . . .
F52 F 0.23196(10) 0.03778(8) 0.02016(7) 0.0680(5) Uani 1 1 d . . . . .
F53 F 0.16964(10) -0.01697(8) 0.04804(7) 0.0734(6) Uani 1 1 d . . . . .
F54 F 0.29463(10) 0.08166(9) 0.08990(7) 0.0786(6) Uani 1 1 d . . . . .
F55 F -0.01699(10) 0.13096(9) 0.21096(8) 0.0840(7) Uani 1 1 d . . . . .
F56 F 0.06887(11) 0.14072(10) 0.24312(8) 0.0903(8) Uani 1 1 d . . . . .
F57 F 0.12201(11) 0.15719(9) 0.19538(9) 0.0863(7) Uani 1 1 d . . . . .
F58 F 0.01042(12) 0.14285(9) 0.15406(8) 0.0911(7) Uani 1 1 d . . . . .
F59 F 0.03371(11) 0.08931(9) 0.17377(8) 0.0818(6) Uani 1 1 d . . . . .
F60 F 0.06131(12) 0.19994(9) 0.22276(8) 0.0958(8) Uani 1 1 d . . . . .
F61 F 0.74265(11) 0.80494(9) 0.68851(8) 0.0864(7) Uani 1 1 d . . . . .
F62 F 0.65802(11) 0.76329(9) 0.63100(8) 0.0841(7) Uani 1 1 d . . . . .
F63 F 0.61034(11) 0.71818(10) 0.66076(8) 0.0882(7) Uani 1 1 d . . . . .
F64 F 0.69863(12) 0.76005(10) 0.72258(8) 0.0897(7) Uani 1 1 d . . . . .
F65 F 0.65161(11) 0.80046(9) 0.69636(9) 0.0877(7) Uani 1 1 d . . . . .
F66 F 0.70590(12) 0.72549(9) 0.65922(8) 0.0876(7) Uani 1 1 d . . . . .
F67 F 0.26761(11) 0.16119(9) 0.55099(8) 0.0881(7) Uani 1 1 d . . . . .
F68 F 0.25540(11) 0.21002(10) 0.60842(9) 0.0883(7) Uani 1 1 d . . . . .
F69 F 0.18800(11) 0.22283(9) 0.56358(8) 0.0868(7) Uani 1 1 d . . . . .
F70 F 0.18952(11) 0.16228(9) 0.50685(8) 0.0846(7) Uani 1 1 d . . . . .
F71 F 0.17023(12) 0.14583(9) 0.55610(9) 0.0924(8) Uani 1 1 d . . . . .
F72 F 0.27476(10) 0.22979(9) 0.54655(7) 0.0826(7) Uani 1 1 d . . . . .
Fe1 Fe 0.55518(2) 0.38174(2) 0.97032(2) 0.04473(10) Uani 1 1 d . . . . .
Fe2 Fe 0.14232(2) 0.13070(2) 0.68511(2) 0.04492(10) Uani 1 1 d . . . . .
Fe3 Fe 0.41002(2) -0.01702(2) 0.88934(2) 0.03908(9) Uani 1 1 d . . . . .
Fe4 Fe 0.57067(2) 0.11359(2) 0.67060(2) 0.04555(10) Uani 1 1 d . . . . .
N1 N 0.26423(13) 0.46597(11) 0.78624(9) 0.0576(7) Uani 1 1 d . . . . .
N2 N 0.35698(11) 0.52214(9) 0.85399(8) 0.0445(5) Uani 1 1 d . . . . .
N3 N 0.12289(11) 0.40068(9) 0.86343(8) 0.0449(5) Uani 1 1 d . . . . .
N4 N 0.21602(10) 0.46367(9) 0.93378(7) 0.0410(5) Uani 1 1 d . . . . .
N5 N -0.00700(10) 0.02823(9) 0.87110(9) 0.0492(6) Uani 1 1 d . . . . .
N6 N 0.04704(10) -0.00355(8) 0.91978(8) 0.0426(5) Uani 1 1 d . . . . .
N7 N 0.23537(10) 0.16190(9) 0.99479(7) 0.0422(5) Uani 1 1 d . . . . .
N8 N 0.18637(12) 0.19488(10) 0.94698(8) 0.0508(6) Uani 1 1 d . . . . .
N9 N 0.80637(11) 0.18921(10) 1.02084(9) 0.0500(6) Uani 1 1 d . . . . .
N10 N 0.82947(12) 0.27848(11) 1.03937(11) 0.0641(8) Uani 1 1 d . . . . .
N11 N 0.74527(13) 0.29431(10) 1.16133(9) 0.0570(7) Uani 1 1 d . . . . .
N12 N 0.72937(12) 0.20582(10) 1.14535(9) 0.0525(6) Uani 1 1 d . . . . .
N13 N 0.50120(15) 0.43363(11) 0.74071(9) 0.0644(8) Uani 1 1 d . . . . .
N14 N 0.50579(14) 0.37657(11) 0.66120(9) 0.0629(8) Uani 1 1 d . . . . .
N15 N 0.75009(14) 0.51746(11) 0.79785(11) 0.0701(9) Uani 1 1 d . . . . .
N16 N 0.75619(14) 0.44568(10) 0.72721(10) 0.0622(7) Uani 1 1 d . . . . .
N17 N 0.13646(12) -0.08217(10) 0.42643(8) 0.0519(6) Uani 1 1 d . . . . .
N18 N 0.23759(11) -0.08834(10) 0.42422(8) 0.0529(7) Uani 1 1 d . . . . .
N19 N 0.14086(13) -0.14868(10) 0.54312(9) 0.0602(7) Uani 1 1 d . . . . .
N20 N 0.24421(12) -0.15371(10) 0.53668(10) 0.0597(7) Uani 1 1 d . . . . .
N21 N 0.68154(13) -0.13152(9) 0.78977(8) 0.0517(6) Uani 1 1 d . . . . .
N22 N 0.73101(12) -0.08056(10) 0.75329(8) 0.0533(6) Uani 1 1 d . . . . .
N23 N 0.49327(15) -0.22855(11) 0.67296(11) 0.0728(9) Uani 1 1 d . . . . .
N24 N 0.55147(14) -0.18937(11) 0.62867(9) 0.0640(8) Uani 1 1 d . . . . .
N25 N 0.33488(10) 0.43835(8) 0.87662(7) 0.0395(5) Uani 1 1 d . . . . .
N26 N 0.29714(11) 0.41929(9) 0.89670(8) 0.0424(5) Uani 1 1 d . . . . .
N27 N 0.24599(11) 0.38273(9) 0.80735(7) 0.0450(6) Uani 1 1 d . . . . .
N28 N 0.21474(11) 0.36631(8) 0.83236(7) 0.0437(5) Uani 1 1 d . . . . .
N29 N 0.10454(10) 0.06335(9) 0.85304(7) 0.0431(5) Uani 1 1 d . . . . .
N30 N 0.15597(10) 0.10761(8) 0.87144(7) 0.0375(5) Uani 1 1 d . . . . .
N31 N 0.15735(10) 0.03060(8) 0.89967(7) 0.0397(5) Uani 1 1 d . . . . .
N32 N 0.20603(11) 0.07477(9) 0.92297(8) 0.0470(6) Uani 1 1 d . . . . .
N33 N 0.70831(11) 0.26362(10) 1.03715(8) 0.0468(6) Uani 1 1 d . . . . .
N34 N 0.68791(12) 0.27172(9) 1.07305(8) 0.0468(6) Uani 1 1 d . . . . .
N35 N 0.68430(11) 0.17220(9) 1.01991(8) 0.0454(5) Uani 1 1 d . . . . .
N36 N 0.66479(10) 0.17616(9) 1.05527(8) 0.0431(5) Uani 1 1 d . . . . .
N37 N 0.59166(11) 0.34406(9) 0.71696(7) 0.0464(6) Uani 1 1 d . . . . .
N38 N 0.65396(12) 0.36290(10) 0.73787(7) 0.0517(6) Uani 1 1 d . . . . .
N39 N 0.58847(11) 0.39976(10) 0.78787(7) 0.0494(6) Uani 1 1 d . . . . .
N40 N 0.65195(12) 0.42154(10) 0.80597(8) 0.0514(6) Uani 1 1 d . . . . .
N41 N 0.18205(12) -0.03229(9) 0.51894(8) 0.0497(6) Uani 1 1 d . . . . .
N42 N 0.18469(12) -0.04963(10) 0.54956(8) 0.0534(6) Uani 1 1 d . . . . .
N43 N 0.28804(11) -0.03135(11) 0.51726(8) 0.0521(6) Uani 1 1 d . . . . .
N44 N 0.29068(11) -0.05042(9) 0.54830(8) 0.0485(6) Uani 1 1 d . . . . .
N45 N 0.62123(13) -0.06409(10) 0.72911(8) 0.0577(7) Uani 1 1 d . . . . .
N46 N 0.57400(13) -0.09336(10) 0.69096(9) 0.0588(7) Uani 1 1 d . . . . .
N47 N 0.57601(13) -0.10971(11) 0.77282(9) 0.0616(8) Uani 1 1 d . . . . .
N48 N 0.52426(12) -0.13135(11) 0.73652(9) 0.0606(7) Uani 1 1 d . . . . .
O1 O 0.48310(9) 0.35097(7) 0.91860(6) 0.0452(5) Uani 1 1 d . . . . .
O2 O 0.51580(9) 0.42098(8) 0.99768(6) 0.0503(5) Uani 1 1 d . . . . .
O3 O 0.62143(9) 0.40794(8) 1.02246(6) 0.0516(5) Uani 1 1 d . . . . .
O4 O 0.52321(10) 0.32761(9) 0.98664(8) 0.0581(6) Uani 1 1 d . . . . .
O5 O 0.59261(9) 0.43777(7) 0.95754(6) 0.0431(4) Uani 1 1 d . . . . .
O6 O 0.59738(9) 0.35146(7) 0.93471(6) 0.0441(4) Uani 1 1 d . . . . .
O7 O 0.12465(9) 0.18424(7) 0.67732(6) 0.0475(5) Uani 1 1 d . . . . .
O8 O 0.20682(9) 0.18056(8) 0.73950(6) 0.0499(5) Uani 1 1 d . . . . .
O9 O 0.08063(9) 0.12306(8) 0.71319(6) 0.0479(5) Uani 1 1 d . . . . .
O10 O 0.15834(9) 0.08129(8) 0.70200(6) 0.0481(5) Uani 1 1 d . . . . .
O11 O 0.20506(9) 0.13534(7) 0.65491(7) 0.0498(5) Uani 1 1 d . . . . .
O12 O 0.08473(10) 0.08561(8) 0.62704(7) 0.0548(5) Uani 1 1 d . . . . .
O13 O 0.34929(8) -0.03759(7) 0.91626(6) 0.0423(4) Uani 1 1 d . . . . .
O14 O 0.33531(9) -0.02412(9) 0.84224(7) 0.0550(6) Uani 1 1 d . . . . .
O15 O 0.47801(8) -0.01107(7) 0.93497(6) 0.0399(4) Uani 1 1 d . . . . .
O16 O 0.43700(8) 0.05305(7) 0.92657(6) 0.0419(4) Uani 1 1 d . . . . .
O17 O 0.46497(9) 0.00289(7) 0.85862(7) 0.0454(5) Uani 1 1 d . . . . .
O18 O 0.39589(9) -0.08425(7) 0.85378(6) 0.0448(4) Uani 1 1 d . . . . .
O19 O 0.59129(9) 0.16732(7) 0.72687(6) 0.0478(5) Uani 1 1 d . . . . .
O20 O 0.62146(9) 0.16324(8) 0.65416(6) 0.0469(5) Uani 1 1 d . . . . .
O21 O 0.49786(9) 0.12455(8) 0.64977(7) 0.0539(5) Uani 1 1 d . . . . .
O22 O 0.54562(9) 0.06267(9) 0.61162(7) 0.0572(6) Uani 1 1 d . . . . .
O23 O 0.52650(9) 0.07037(8) 0.69460(7) 0.0498(5) Uani 1 1 d . . . . .
O24 O 0.63839(9) 0.09450(8) 0.68460(7) 0.0507(5) Uani 1 1 d . . . . .
P1 P 0.96248(5) 0.84991(4) 0.02376(4) 0.0705(3) Uani 1 1 d . . . . .
P2 P 0.90420(6) 0.48135(5) 0.16114(4) 0.0862(3) Uani 1 1 d . . . . .
P3 P 0.28288(6) 0.77430(5) 0.14120(4) 0.0808(3) Uani 1 1 d . . . . .
P4 P 0.36922(6) 0.69778(4) 0.43738(4) 0.0762(3) Uani 1 1 d . . . . .
P5 P 0.19128(6) 0.87448(5) 0.70650(4) 0.0795(3) Uani 1 1 d . . . . .
P6 P 0.24512(5) 0.64523(4) 0.56232(4) 0.0776(3) Uani 1 1 d . . . . .
P7 P 0.39111(6) 0.54044(5) 0.54584(4) 0.0802(3) Uani 1 1 d . . . . .
P8 P 0.58678(6) 0.61308(5) 0.70291(4) 0.0798(3) Uani 1 1 d . . . . .
P9 P 0.23237(5) 0.03156(4) 0.06401(3) 0.0628(2) Uani 1 1 d . . . . .
P10 P 0.04638(6) 0.14431(5) 0.19859(4) 0.0841(3) Uani 1 1 d . . . . .
P11 P 0.67668(6) 0.76280(5) 0.67723(4) 0.0801(3) Uani 1 1 d . . . . .
P12 P 0.22555(6) 0.19092(5) 0.55683(4) 0.0802(3) Uani 1 1 d . . . . .
Pd1 Pd 0.29859(2) 0.45005(2) 0.83123(2) 0.04201(5) Uani 1 1 d . . . . .
Pd2 Pd 0.21590(2) 0.41297(2) 0.88323(2) 0.03940(5) Uani 1 1 d . . . . .
Pd3 Pd 0.07729(2) 0.02915(2) 0.88639(2) 0.04074(5) Uani 1 1 d . . . . .
Pd4 Pd 0.19316(2) 0.13292(2) 0.93164(2) 0.03974(5) Uani 1 1 d . . . . .
Pd5 Pd 0.75406(2) 0.22482(2) 1.02738(2) 0.04983(6) Uani 1 1 d . . . . .
Pd6 Pd 0.70571(2) 0.23371(2) 1.10639(2) 0.04576(5) Uani 1 1 d . . . . .
Pd7 Pd 0.55241(2) 0.38515(2) 0.72918(2) 0.04722(5) Uani 1 1 d . . . . .
Pd8 Pd 0.69691(2) 0.43054(2) 0.76792(2) 0.05659(7) Uani 1 1 d . . . . .
Pd9 Pd 0.21051(2) -0.05941(2) 0.47280(2) 0.04935(6) Uani 1 1 d . . . . .
Pd10 Pd 0.21561(2) -0.09929(2) 0.54477(2) 0.05212(6) Uani 1 1 d . . . . .
Pd11 Pd 0.64814(2) -0.09870(2) 0.76099(2) 0.05035(6) Uani 1 1 d . . . . .
Pd12 Pd 0.53108(2) -0.16187(2) 0.68015(2) 0.05414(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.386(3) . ?
C1 C2 1.390(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.435(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.414(3) . ?
C5 C6 1.473(5) . ?
C6 C7 1.349(5) . ?
C6 N2 1.392(3) . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(5) . ?
C9 H9 0.9500 . ?
C10 N2 1.402(3) . ?
C10 H10 0.9500 . ?
C11 N3 1.396(3) . ?
C11 C12 1.398(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.420(4) . ?
C14 H14 0.9500 . ?
C15 N3 1.374(3) . ?
C15 C16 1.460(4) . ?
C16 N4 1.373(3) . ?
C16 C17 1.377(4) . ?
C17 C18 1.383(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(4) . ?
C19 H19 0.9500 . ?
C20 N4 1.388(3) . ?
C20 H20 0.9500 . ?
C21 N5 1.360(3) . ?
C21 C22 1.432(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.354(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.405(4) . ?
C24 H24 0.9500 . ?
C25 N5 1.380(3) . ?
C25 C26 1.391(5) . ?
C26 N6 1.385(3) . ?
C26 C27 1.431(5) . ?
C27 C28 1.366(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(4) . ?
C29 H29 0.9500 . ?
C30 N6 1.409(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.334(5) . ?
C31 N7 1.364(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(5) . ?
C34 H34 0.9500 . ?
C35 N7 1.388(3) . ?
C35 C36 1.442(5) . ?
C36 N8 1.384(4) . ?
C36 C37 1.420(5) . ?
C37 C38 1.379(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.366(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.362(4) . ?
C39 H39 0.9500 . ?
C40 N8 1.400(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(4) . ?
C41 N9 1.401(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.352(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.403(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.399(5) . ?
C44 H44 0.9500 . ?
C45 N9 1.351(3) . ?
C45 C46 1.394(5) . ?
C46 N10 1.395(3) . ?
C46 C47 1.404(4) . ?
C47 C48 1.402(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.330(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.432(4) . ?
C49 H49 0.9500 . ?
C50 N10 1.377(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.356(5) . ?
C51 N11 1.385(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.367(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.427(5) . ?
C54 H54 0.9500 . ?
C55 N11 1.375(3) . ?
C55 C56 1.475(5) . ?
C56 C57 1.379(5) . ?
C56 N12 1.396(4) . ?
C57 C58 1.370(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.410(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.392(4) . ?
C59 H59 0.9500 . ?
C60 N12 1.416(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.386(5) . ?
C61 N13 1.410(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.375(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.405(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.409(5) . ?
C64 H64 0.9500 . ?
C65 N13 1.391(3) . ?
C65 C66 1.457(5) . ?
C66 N14 1.408(4) . ?
C66 C67 1.437(5) . ?
C67 C68 1.379(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.382(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.392(6) . ?
C69 H69 0.9500 . ?
C70 N14 1.379(4) . ?
C70 H70 0.9500 . ?
C71 N15 1.402(4) . ?
C71 C72 1.418(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.356(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.421(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.427(5) . ?
C74 H74 0.9500 . ?
C75 N15 1.348(4) . ?
C75 C76 1.510(5) . ?
C76 C77 1.381(6) . ?
C76 N16 1.408(4) . ?
C77 C78 1.381(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.410(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.395(5) . ?
C79 H79 0.9500 . ?
C80 N16 1.392(3) . ?
C80 H80 0.9500 . ?
C81 N17 1.391(3) . ?
C81 C82 1.424(4) . ?
C81 H81 0.9500 . ?
C82 C83 1.424(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.342(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.390(4) . ?
C84 H84 0.9500 . ?
C85 N17 1.377(3) . ?
C85 C86 1.406(4) . ?
C86 C87 1.405(4) . ?
C86 N18 1.406(3) . ?
C87 C88 1.333(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.402(5) . ?
C88 H88 0.9500 . ?
C89 C90 1.392(4) . ?
C89 H89 0.9500 . ?
C90 N18 1.365(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.382(5) . ?
C91 N19 1.398(4) . ?
C91 H91 0.9500 . ?
C92 C93 1.409(6) . ?
C92 H92 0.9500 . ?
C93 C94 1.377(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.383(5) . ?
C94 H94 0.9500 . ?
C95 N19 1.412(4) . ?
C95 C96 1.425(5) . ?
C96 N20 1.383(4) . ?
C96 C97 1.389(5) . ?
C97 C98 1.432(5) . ?
C97 H97 0.9500 . ?
C98 C99 1.428(5) . ?
C98 H98 0.9500 . ?
C99 C100 1.385(5) . ?
C99 H99 0.9500 . ?
C100 N20 1.395(3) . ?
C100 H100 0.9500 . ?
C101 C102 1.365(5) . ?
C101 N21 1.396(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.382(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.386(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.372(5) . ?
C104 H104 0.9500 . ?
C105 N21 1.366(4) . ?
C105 C106 1.449(5) . ?
C106 C107 1.366(5) . ?
C106 N22 1.382(3) . ?
C107 C108 1.402(6) . ?
C107 H107 0.9500 . ?
C108 C109 1.417(6) . ?
C108 H108 0.9500 . ?
C109 C110 1.394(5) . ?
C109 H109 0.9500 . ?
C110 N22 1.375(3) . ?
C110 H110 0.9500 . ?
C111 N23 1.394(4) . ?
C111 C112 1.395(5) . ?
C111 H111 0.9500 . ?
C112 C113 1.411(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.369(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.370(5) . ?
C114 H114 0.9500 . ?
C115 N23 1.395(3) . ?
C115 C116 1.411(5) . ?
C116 N24 1.355(4) . ?
C116 C117 1.395(5) . ?
C117 C118 1.390(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.383(5) . ?
C118 H118 0.9500 . ?
C119 C120 1.379(5) . ?
C119 H119 0.9500 . ?
C120 N24 1.358(3) . ?
C120 H120 0.9500 . ?
C121 C122 1.500(4) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 C123 1.408(4) . ?
C122 N25 1.469(3) . ?
C123 C124 1.424(4) . ?
C123 C128 1.479(4) . ?
C124 N26 1.398(3) . ?
C124 C125 1.524(4) . ?
C125 H123 0.9800 . ?
C125 H124 0.9800 . ?
C125 H125 0.9800 . ?
C126 C127 1.510(4) . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C127 O1 1.210(3) . ?
C127 C128 1.438(4) . ?
C128 C129 1.426(4) . ?
C129 O2 1.248(3) . ?
C129 C130 1.499(4) . ?
C130 H134 0.9800 . ?
C130 H135 0.9800 . ?
C130 H136 0.9800 . ?
C131 C132 1.509(4) . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 N27 1.415(3) . ?
C132 C133 1.426(4) . ?
C133 C134 1.406(4) . ?
C133 C138 1.488(4) . ?
C134 N28 1.438(3) . ?
C134 C135 1.523(4) . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C136 C137 1.492(4) . ?
C136 H13J 0.9800 . ?
C136 H13K 0.9800 . ?
C136 H13L 0.9800 . ?
C137 O8 1.245(3) . ?
C137 C138 1.442(4) . ?
C138 C139 1.394(4) . ?
C139 O7 1.252(3) . ?
C139 C140 1.492(5) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 C142 1.475(4) . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 C143 1.424(4) . ?
C142 N29 1.437(3) . ?
C143 C144 1.448(4) . ?
C143 C148 1.485(4) . ?
C144 N30 1.390(3) . ?
C144 C145 1.504(4) . ?
C145 H14G 0.9800 . ?
C145 H14H 0.9800 . ?
C145 H14I 0.9800 . ?
C146 C147 1.493(4) . ?
C146 H14J 0.9800 . ?
C146 H14K 0.9800 . ?
C146 H14L 0.9800 . ?
C147 O9 1.238(3) . ?
C147 C148 1.428(4) . ?
C148 C149 1.434(4) . ?
C149 O10 1.232(3) . ?
C149 C150 1.498(5) . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 C152 1.514(4) . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 C153 1.413(4) . ?
C152 N31 1.420(3) . ?
C153 C154 1.422(4) . ?
C153 C158 1.476(4) . ?
C154 N32 1.431(3) . ?
C154 C155 1.509(4) . ?
C155 H15G 0.9800 . ?
C155 H15H 0.9800 . ?
C155 H15I 0.9800 . ?
C156 C157 1.496(4) . ?
C156 H15J 0.9800 . ?
C156 H15K 0.9800 . ?
C156 H15L 0.9800 . ?
C157 O13 1.262(3) . ?
C157 C158 1.406(4) . ?
C158 C159 1.432(4) . ?
C159 O14 1.238(3) . ?
C159 C160 1.504(4) . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 C162 1.479(4) . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
C162 C163 1.423(4) . ?
C162 N33 1.424(3) . ?
C163 C164 1.426(5) . ?
C163 C168 1.445(4) . ?
C164 N34 1.426(3) . ?
C164 C165 1.488(4) . ?
C165 H16G 0.9800 . ?
C165 H16H 0.9800 . ?
C165 H16I 0.9800 . ?
C166 C167 1.500(5) . ?
C166 H16J 0.9800 . ?
C166 H16K 0.9800 . ?
C166 H16L 0.9800 . ?
C167 O4 1.198(3) . ?
C167 C168 1.432(4) . ?
C168 C169 1.429(4) . ?
C169 O3 1.220(3) . ?
C169 C170 1.472(4) . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 C172 1.500(4) . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C172 N35 1.397(3) . ?
C172 C173 1.437(4) . ?
C173 C174 1.391(4) . ?
C173 C178 1.500(4) . ?
C174 N36 1.415(3) . ?
C174 C175 1.510(4) . ?
C175 H17G 0.9800 . ?
C175 H17H 0.9800 . ?
C175 H17I 0.9800 . ?
C176 C177 1.500(4) . ?
C176 H17J 0.9800 . ?
C176 H17K 0.9800 . ?
C176 H17L 0.9800 . ?
C177 O16 1.260(3) . ?
C177 C178 1.463(4) . ?
C178 C179 1.428(4) . ?
C179 O15 1.261(3) . ?
C179 C180 1.511(4) . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C181 C182 1.513(4) . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C182 C183 1.375(4) . ?
C182 N37 1.447(3) . ?
C183 C184 1.419(5) . ?
C183 C188 1.517(4) . ?
C184 N38 1.398(3) . ?
C184 C185 1.520(5) . ?
C185 H18G 0.9800 . ?
C185 H18H 0.9800 . ?
C185 H18I 0.9800 . ?
C186 C187 1.564(4) . ?
C186 H18J 0.9800 . ?
C186 H18K 0.9800 . ?
C186 H18L 0.9800 . ?
C187 O19 1.268(3) . ?
C187 C188 1.464(5) . ?
C188 C189 1.326(4) . ?
C189 O20 1.311(3) . ?
C189 C190 1.565(5) . ?
C190 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C191 C192 1.526(4) . ?
C191 H19D 0.9800 . ?
C191 H19E 0.9800 . ?
C191 H19F 0.9800 . ?
C192 C193 1.412(4) . ?
C192 N39 1.422(3) . ?
C193 C194 1.421(5) . ?
C193 C198 1.459(4) . ?
C194 N40 1.400(3) . ?
C194 C195 1.494(4) . ?
C195 H19G 0.9800 . ?
C195 H19H 0.9800 . ?
C195 H19I 0.9800 . ?
C196 C197 1.476(4) . ?
C196 H19J 0.9800 . ?
C196 H19K 0.9800 . ?
C196 H19L 0.9800 . ?
C197 O5 1.238(3) . ?
C197 C198 1.427(4) . ?
C198 C199 1.456(4) . ?
C199 O6 1.255(3) . ?
C199 C200 1.465(4) . ?
C200 H20A 0.9800 . ?
C200 H20B 0.9800 . ?
C200 H20C 0.9800 . ?
C201 C202 1.509(5) . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
C202 C203 1.407(4) . ?
C202 N41 1.415(4) . ?
C203 C204 1.395(4) . ?
C203 C208 1.475(4) . ?
C204 N42 1.396(4) . ?
C204 C205 1.544(5) . ?
C205 H20G 0.9800 . ?
C205 H20H 0.9800 . ?
C205 H20I 0.9800 . ?
C206 C207 1.494(4) . ?
C206 H20J 0.9800 . ?
C206 H20K 0.9800 . ?
C206 H20L 0.9800 . ?
C207 O12 1.241(4) . ?
C207 C208 1.439(4) . ?
C208 C209 1.423(4) . ?
C209 O11 1.169(4) . ?
C209 C210 1.518(5) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 C212 1.467(5) . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C212 N43 1.421(4) . ?
C212 C213 1.428(5) . ?
C213 C214 1.419(5) . ?
C213 C218 1.463(4) . ?
C214 N44 1.404(4) . ?
C214 C215 1.477(5) . ?
C215 H21G 0.9800 . ?
C215 H21H 0.9800 . ?
C215 H21I 0.9800 . ?
C216 C217 1.536(4) . ?
C216 H21J 0.9800 . ?
C216 H21K 0.9800 . ?
C216 H21L 0.9800 . ?
C217 O21 1.281(3) . ?
C217 C218 1.418(4) . ?
C218 C219 1.436(4) . ?
C219 O22 1.285(4) . ?
C219 C220 1.480(4) . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C221 C222 1.509(5) . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
C221 H22F 0.9800 . ?
C222 N45 1.403(4) . ?
C222 C223 1.414(5) . ?
C223 C228 1.419(5) . ?
C223 C224 1.429(4) . ?
C224 N46 1.408(4) . ?
C224 C225 1.502(4) . ?
C225 H22G 0.9800 . ?
C225 H22H 0.9800 . ?
C225 H22I 0.9800 . ?
C226 C227 1.524(5) . ?
C226 H22J 0.9800 . ?
C226 H22K 0.9800 . ?
C226 H22L 0.9800 . ?
C227 O23 1.213(4) . ?
C227 C228 1.446(4) . ?
C228 C229 1.457(4) . ?
C229 O24 1.241(4) . ?
C229 C230 1.522(4) . ?
C230 H23A 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
C231 C232 1.514(4) . ?
C231 H23D 0.9800 . ?
C231 H23E 0.9800 . ?
C231 H23F 0.9800 . ?
C232 C233 1.402(5) . ?
C232 N47 1.417(4) . ?
C233 C234 1.385(4) . ?
C233 C238 1.502(4) . ?
C234 N48 1.417(4) . ?
C234 C235 1.521(4) . ?
C235 H23G 0.9800 . ?
C235 H23H 0.9800 . ?
C235 H23I 0.9800 . ?
C236 C237 1.496(4) . ?
C236 H23J 0.9800 . ?
C236 H23K 0.9800 . ?
C236 H23L 0.9800 . ?
C237 O18 1.229(3) . ?
C237 C238 1.443(4) . ?
C238 C239 1.423(4) . ?
C239 O17 1.216(3) . ?
C239 C240 1.513(4) . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
F1 P1 1.647(2) . ?
F2 P1 1.603(2) . ?
F3 P1 1.644(3) . ?
F4 P1 1.601(2) . ?
F5 P1 1.596(3) . ?
F6 P1 1.616(3) . ?
F7 P2 1.588(3) . ?
F8 P2 1.670(3) . ?
F9 P2 1.739(3) . ?
F10 P2 1.558(3) . ?
F11 P2 1.616(3) . ?
F12 P2 1.566(3) . ?
F13 P3 1.579(3) . ?
F14 P3 1.610(3) . ?
F15 P3 1.613(3) . ?
F16 P3 1.639(3) . ?
F17 P3 1.669(3) . ?
F18 P3 1.655(3) . ?
F19 P4 1.585(3) . ?
F20 P4 1.620(3) . ?
F21 P4 1.619(3) . ?
F22 P4 1.636(3) . ?
F23 P4 1.668(3) . ?
F24 P4 1.661(3) . ?
F25 P5 1.614(3) . ?
F26 P5 1.626(3) . ?
F27 P5 1.631(3) . ?
F28 P5 1.601(3) . ?
F29 P5 1.664(3) . ?
F30 P5 1.659(3) . ?
F31 P6 1.600(3) . ?
F32 P6 1.675(3) . ?
F33 P6 1.626(3) . ?
F34 P6 1.635(3) . ?
F35 P6 1.615(3) . ?
F36 P6 1.664(3) . ?
F37 P7 1.660(3) . ?
F38 P7 1.600(3) . ?
F39 P7 1.660(3) . ?
F40 P7 1.648(3) . ?
F41 P7 1.618(3) . ?
F42 P7 1.612(3) . ?
F43 P8 1.634(3) . ?
F44 P8 1.623(3) . ?
F45 P8 1.662(3) . ?
F46 P8 1.624(3) . ?
F47 P8 1.633(3) . ?
F48 P8 1.576(3) . ?
F49 P9 1.603(2) . ?
F50 P9 1.617(2) . ?
F51 P9 1.634(2) . ?
F52 P9 1.626(2) . ?
F53 P9 1.665(2) . ?
F54 P9 1.667(2) . ?
F55 P10 1.690(3) . ?
F56 P10 1.621(3) . ?
F57 P10 1.842(3) . ?
F58 P10 1.634(3) . ?
F59 P10 1.595(3) . ?
F60 P10 1.596(3) . ?
F61 P11 1.648(3) . ?
F62 P11 1.618(3) . ?
F63 P11 1.657(3) . ?
F64 P11 1.632(3) . ?
F65 P11 1.562(3) . ?
F66 P11 1.621(3) . ?
F67 P12 1.632(3) . ?
F68 P12 1.649(3) . ?
F69 P12 1.594(3) . ?
F70 P12 1.609(3) . ?
F71 P12 1.652(3) . ?
F72 P12 1.649(3) . ?
Fe1 O3 1.946(2) . ?
Fe1 O2 1.968(2) . ?
Fe1 O4 1.994(2) . ?
Fe1 O5 1.995(2) . ?
Fe1 O1 2.0011(19) . ?
Fe1 O6 2.006(2) . ?
Fe2 O9 1.987(2) . ?
Fe2 O10 1.997(2) . ?
Fe2 O7 2.000(2) . ?
Fe2 O12 2.001(2) . ?
Fe2 O8 2.012(2) . ?
Fe2 O11 2.059(2) . ?
Fe3 O17 1.9909(19) . ?
Fe3 O18 1.995(2) . ?
Fe3 O13 1.9992(19) . ?
Fe3 O16 2.015(2) . ?
Fe3 O15 2.0176(18) . ?
Fe3 O14 2.146(2) . ?
Fe4 O19 2.0071(19) . ?
Fe4 O24 2.009(2) . ?
Fe4 O21 2.013(2) . ?
Fe4 O23 2.013(2) . ?
Fe4 O22 2.015(2) . ?
Fe4 O20 2.032(2) . ?
N1 Pd1 1.954(3) . ?
N2 Pd1 2.093(2) . ?
N3 Pd2 2.164(2) . ?
N4 Pd2 1.992(2) . ?
N5 Pd3 2.064(2) . ?
N6 Pd3 1.932(2) . ?
N7 Pd4 2.022(2) . ?
N8 Pd4 1.966(3) . ?
N9 Pd5 1.996(3) . ?
N10 Pd5 1.974(3) . ?
N11 Pd6 2.036(3) . ?
N12 Pd6 1.971(3) . ?
N13 Pd7 2.304(3) . ?
N14 Pd7 2.345(3) . ?
N15 Pd8 2.435(3) . ?
N16 Pd8 2.312(3) . ?
N17 Pd9 1.962(3) . ?
N18 Pd9 2.023(2) . ?
N19 Pd10 2.017(3) . ?
N20 Pd10 2.055(3) . ?
N21 Pd11 1.946(3) . ?
N22 Pd11 2.070(3) . ?
N23 Pd12 1.964(3) . ?
N24 Pd12 1.990(3) . ?
N25 N26 1.398(3) . ?
N25 Pd1 1.895(2) . ?
N26 Pd2 1.926(2) . ?
N27 N28 1.410(3) . ?
N27 Pd1 1.934(3) . ?
N28 Pd2 1.922(2) . ?
N29 N30 1.426(3) . ?
N29 Pd3 1.939(2) . ?
N30 Pd4 1.921(2) . ?
N31 N32 1.396(3) . ?
N31 Pd3 1.951(2) . ?
N32 Pd4 1.940(3) . ?
N33 N34 1.436(3) . ?
N33 Pd5 1.943(3) . ?
N34 Pd6 2.043(2) . ?
N35 N36 1.411(3) . ?
N35 Pd5 1.915(2) . ?
N36 Pd6 1.915(3) . ?
N37 N38 1.420(4) . ?
N37 Pd7 1.878(3) . ?
N38 Pd8 1.903(3) . ?
N39 N40 1.429(4) . ?
N39 Pd7 1.928(2) . ?
N40 Pd8 1.949(3) . ?
N41 N42 1.371(4) . ?
N41 Pd9 1.963(2) . ?
N42 Pd10 1.963(3) . ?
N43 N44 1.423(4) . ?
N43 Pd9 1.962(3) . ?
N44 Pd10 1.988(3) . ?
N45 N46 1.401(4) . ?
N45 Pd11 1.993(3) . ?
N46 Pd12 1.996(3) . ?
N47 N48 1.421(4) . ?
N47 Pd11 1.884(3) . ?
N48 Pd12 1.983(3) . ?
Pd1 Pd2 3.2323(3) . ?
Pd5 Pd6 3.2197(4) . ?
Pd7 Pd8 3.2500(4) . ?
Pd9 Pd10 3.2027(4) . ?
Pd11 Pd12 3.1826(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.0(3) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C1 C2 C3 117.4(4) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 N1 118.7(3) . . ?
C4 C5 C6 126.1(3) . . ?
N1 C5 C6 115.2(2) . . ?
C7 C6 N2 120.2(3) . . ?
C7 C6 C5 127.5(3) . . ?
N2 C6 C5 112.0(3) . . ?
C6 C7 C8 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 118.7(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 120.0(3) . . ?
N2 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
N3 C11 C12 120.3(3) . . ?
N3 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
N3 C15 C14 119.3(3) . . ?
N3 C15 C16 114.6(2) . . ?
C14 C15 C16 125.9(3) . . ?
N4 C16 C17 121.0(3) . . ?
N4 C16 C15 118.6(2) . . ?
C17 C16 C15 119.6(3) . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 118.8(3) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
N4 C20 C19 120.1(3) . . ?
N4 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
N5 C21 C22 119.3(3) . . ?
N5 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 123.0(3) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C25 C24 C23 116.2(3) . . ?
C25 C24 H24 121.9 . . ?
C23 C24 H24 121.9 . . ?
N5 C25 C26 116.3(2) . . ?
N5 C25 C24 121.6(3) . . ?
C26 C25 C24 122.0(3) . . ?
N6 C26 C25 117.2(2) . . ?
N6 C26 C27 118.9(3) . . ?
C25 C26 C27 123.1(3) . . ?
C28 C27 C26 119.0(3) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 122.0(4) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 N6 118.5(3) . . ?
C29 C30 H30 120.8 . . ?
N6 C30 H30 120.8 . . ?
C32 C31 N7 123.5(3) . . ?
C32 C31 H31 118.2 . . ?
N7 C31 H31 118.2 . . ?
C31 C32 C33 120.9(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 117.8(3) . . ?
C34 C33 H33 121.1 . . ?
C32 C33 H33 121.1 . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
N7 C35 C34 121.4(3) . . ?
N7 C35 C36 115.6(3) . . ?
C34 C35 C36 123.0(3) . . ?
N8 C36 C37 118.8(3) . . ?
N8 C36 C35 113.1(3) . . ?
C37 C36 C35 127.9(3) . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 121.1(3) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 N8 120.1(3) . . ?
C39 C40 H40 120.0 . . ?
N8 C40 H40 120.0 . . ?
C42 C41 N9 118.6(3) . . ?
C42 C41 H41 120.7 . . ?
N9 C41 H41 120.7 . . ?
C43 C42 C41 120.9(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 120.4(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 119.2(3) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
N9 C45 C46 116.1(3) . . ?
N9 C45 C44 119.3(3) . . ?
C46 C45 C44 124.6(3) . . ?
C45 C46 N10 114.8(2) . . ?
C45 C46 C47 125.9(3) . . ?
N10 C46 C47 118.7(3) . . ?
C48 C47 C46 121.4(4) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C49 C48 C47 118.2(3) . . ?
C49 C48 H48 120.9 . . ?
C47 C48 H48 120.9 . . ?
C48 C49 C50 122.7(4) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 H49 118.6 . . ?
N10 C50 C49 118.3(3) . . ?
N10 C50 H50 120.9 . . ?
C49 C50 H50 120.9 . . ?
C52 C51 N11 120.4(3) . . ?
C52 C51 H51 119.8 . . ?
N11 C51 H51 119.8 . . ?
C51 C52 C53 121.1(4) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C52 C53 C54 119.2(4) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C53 C54 C55 120.9(3) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
N11 C55 C54 116.9(3) . . ?
N11 C55 C56 117.1(3) . . ?
C54 C55 C56 125.2(3) . . ?
C57 C56 N12 121.4(3) . . ?
C57 C56 C55 127.6(3) . . ?
N12 C56 C55 111.0(3) . . ?
C58 C57 C56 120.0(3) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.4(3) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C60 C59 C58 119.9(3) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 N12 119.5(3) . . ?
C59 C60 H60 120.3 . . ?
N12 C60 H60 120.3 . . ?
C62 C61 N13 121.5(3) . . ?
C62 C61 H61 119.2 . . ?
N13 C61 H61 119.2 . . ?
C63 C62 C61 118.9(4) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 C64 121.3(4) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.3 . . ?
C63 C64 C65 119.6(3) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
N13 C65 C64 119.4(3) . . ?
N13 C65 C66 118.1(3) . . ?
C64 C65 C66 122.4(3) . . ?
N14 C66 C67 119.5(3) . . ?
N14 C66 C65 121.8(3) . . ?
C67 C66 C65 118.7(4) . . ?
C68 C67 C66 118.6(4) . . ?
C68 C67 H67 120.7 . . ?
C66 C67 H67 120.7 . . ?
C67 C68 C69 121.0(4) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C68 C69 C70 120.8(4) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
N14 C70 C69 120.1(4) . . ?
N14 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
N15 C71 C72 120.0(3) . . ?
N15 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C73 C72 C71 121.5(4) . . ?
C73 C72 H72 119.2 . . ?
C71 C72 H72 119.2 . . ?
C72 C73 C74 118.4(4) . . ?
C72 C73 H73 120.8 . . ?
C74 C73 H73 120.8 . . ?
C73 C74 C75 119.3(4) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
N15 C75 C74 121.5(3) . . ?
N15 C75 C76 116.1(3) . . ?
C74 C75 C76 120.5(3) . . ?
C77 C76 N16 119.3(3) . . ?
C77 C76 C75 120.2(4) . . ?
N16 C76 C75 120.1(3) . . ?
C78 C77 C76 121.6(4) . . ?
C78 C77 H77 119.2 . . ?
C76 C77 H77 119.2 . . ?
C77 C78 C79 119.8(4) . . ?
C77 C78 H78 120.1 . . ?
C79 C78 H78 120.1 . . ?
C80 C79 C78 118.5(4) . . ?
C80 C79 H79 120.8 . . ?
C78 C79 H79 120.8 . . ?
N16 C80 C79 121.5(4) . . ?
N16 C80 H80 119.3 . . ?
C79 C80 H80 119.3 . . ?
N17 C81 C82 119.3(3) . . ?
N17 C81 H81 120.4 . . ?
C82 C81 H81 120.4 . . ?
C81 C82 C83 117.4(3) . . ?
C81 C82 H82 121.3 . . ?
C83 C82 H82 121.3 . . ?
C84 C83 C82 122.0(3) . . ?
C84 C83 H83 119.0 . . ?
C82 C83 H83 119.0 . . ?
C83 C84 C85 119.9(3) . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
N17 C85 C84 120.6(3) . . ?
N17 C85 C86 118.7(2) . . ?
C84 C85 C86 120.7(3) . . ?
C87 C86 C85 129.2(3) . . ?
C87 C86 N18 117.9(3) . . ?
C85 C86 N18 112.9(3) . . ?
C88 C87 C86 120.4(3) . . ?
C88 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
C87 C88 C89 122.4(3) . . ?
C87 C88 H88 118.8 . . ?
C89 C88 H88 118.8 . . ?
C90 C89 C88 117.7(3) . . ?
C90 C89 H89 121.1 . . ?
C88 C89 H89 121.1 . . ?
N18 C90 C89 120.5(3) . . ?
N18 C90 H90 119.7 . . ?
C89 C90 H90 119.7 . . ?
C92 C91 N19 120.9(3) . . ?
C92 C91 H91 119.5 . . ?
N19 C91 H91 119.5 . . ?
C91 C92 C93 119.3(4) . . ?
C91 C92 H92 120.3 . . ?
C93 C92 H92 120.3 . . ?
C94 C93 C92 119.4(4) . . ?
C94 C93 H93 120.3 . . ?
C92 C93 H93 120.3 . . ?
C93 C94 C95 122.0(4) . . ?
C93 C94 H94 119.0 . . ?
C95 C94 H94 119.0 . . ?
C94 C95 N19 118.7(3) . . ?
C94 C95 C96 127.2(4) . . ?
N19 C95 C96 113.5(3) . . ?
N20 C96 C97 119.5(3) . . ?
N20 C96 C95 118.9(3) . . ?
C97 C96 C95 120.6(4) . . ?
C96 C97 C98 121.2(3) . . ?
C96 C97 H97 119.4 . . ?
C98 C97 H97 119.4 . . ?
C99 C98 C97 117.0(3) . . ?
C99 C98 H98 121.5 . . ?
C97 C98 H98 121.5 . . ?
C100 C99 C98 121.1(3) . . ?
C100 C99 H99 119.5 . . ?
C98 C99 H99 119.5 . . ?
C99 C100 N20 119.7(3) . . ?
C99 C100 H100 120.2 . . ?
N20 C100 H100 120.2 . . ?
C102 C101 N21 122.3(3) . . ?
C102 C101 H101 118.9 . . ?
N21 C101 H101 118.9 . . ?
C101 C102 C103 119.9(4) . . ?
C101 C102 H102 120.1 . . ?
C103 C102 H102 120.1 . . ?
C102 C103 C104 118.7(4) . . ?
C102 C103 H103 120.6 . . ?
C104 C103 H103 120.6 . . ?
C105 C104 C103 120.1(4) . . ?
C105 C104 H104 119.9 . . ?
C103 C104 H104 119.9 . . ?
N21 C105 C104 122.3(3) . . ?
N21 C105 C106 108.6(2) . . ?
C104 C105 C106 129.0(3) . . ?
C107 C106 N22 121.6(3) . . ?
C107 C106 C105 118.7(3) . . ?
N22 C106 C105 119.7(3) . . ?
C106 C107 C108 119.5(4) . . ?
C106 C107 H107 120.2 . . ?
C108 C107 H107 120.2 . . ?
C107 C108 C109 118.2(3) . . ?
C107 C108 H108 120.9 . . ?
C109 C108 H108 120.9 . . ?
C110 C109 C108 121.5(4) . . ?
C110 C109 H109 119.3 . . ?
C108 C109 H109 119.3 . . ?
N22 C110 C109 118.1(3) . . ?
N22 C110 H110 121.0 . . ?
C109 C110 H110 121.0 . . ?
N23 C111 C112 120.5(3) . . ?
N23 C111 H111 119.7 . . ?
C112 C111 H111 119.7 . . ?
C111 C112 C113 117.5(4) . . ?
C111 C112 H112 121.3 . . ?
C113 C112 H112 121.3 . . ?
C114 C113 C112 121.7(4) . . ?
C114 C113 H113 119.1 . . ?
C112 C113 H113 119.1 . . ?
C113 C114 C115 120.3(4) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 H114 119.9 . . ?
C114 C115 N23 119.8(3) . . ?
C114 C115 C116 122.4(3) . . ?
N23 C115 C116 117.0(3) . . ?
N24 C116 C117 119.1(3) . . ?
N24 C116 C115 115.7(3) . . ?
C117 C116 C115 124.2(4) . . ?
C118 C117 C116 120.6(4) . . ?
C118 C117 H117 119.7 . . ?
C116 C117 H117 119.7 . . ?
C119 C118 C117 118.1(3) . . ?
C119 C118 H118 120.9 . . ?
C117 C118 H118 120.9 . . ?
C120 C119 C118 120.8(3) . . ?
C120 C119 H119 119.6 . . ?
C118 C119 H119 119.6 . . ?
N24 C120 C119 119.8(3) . . ?
N24 C120 H120 120.1 . . ?
C119 C120 H120 120.1 . . ?
C122 C121 H12A 109.5 . . ?
C122 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C122 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C123 C122 N25 106.6(2) . . ?
C123 C122 C121 126.1(3) . . ?
N25 C122 C121 126.6(2) . . ?
C122 C123 C124 107.9(2) . . ?
C122 C123 C128 119.2(3) . . ?
C124 C123 C128 130.9(3) . . ?
N26 C124 C123 109.1(2) . . ?
N26 C124 C125 125.4(2) . . ?
C123 C124 C125 125.3(2) . . ?
C124 C125 H123 109.5 . . ?
C124 C125 H124 109.5 . . ?
H123 C125 H124 109.5 . . ?
C124 C125 H125 109.5 . . ?
H123 C125 H125 109.5 . . ?
H124 C125 H125 109.5 . . ?
C127 C126 H12D 109.5 . . ?
C127 C126 H12E 109.5 . . ?
H12D C126 H12E 109.5 . . ?
C127 C126 H12F 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
O1 C127 C128 127.5(2) . . ?
O1 C127 C126 114.0(2) . . ?
C128 C127 C126 118.5(2) . . ?
C129 C128 C127 116.8(2) . . ?
C129 C128 C123 119.1(2) . . ?
C127 C128 C123 123.9(3) . . ?
O2 C129 C128 127.2(2) . . ?
O2 C129 C130 115.2(2) . . ?
C128 C129 C130 117.3(2) . . ?
C129 C130 H134 109.5 . . ?
C129 C130 H135 109.5 . . ?
H134 C130 H135 109.5 . . ?
C129 C130 H136 109.5 . . ?
H134 C130 H136 109.5 . . ?
H135 C130 H136 109.5 . . ?
C132 C131 H13D 109.5 . . ?
C132 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C132 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
N27 C132 C133 106.7(2) . . ?
N27 C132 C131 120.9(3) . . ?
C133 C132 C131 132.1(3) . . ?
C134 C133 C132 109.2(3) . . ?
C134 C133 C138 123.5(3) . . ?
C132 C133 C138 127.3(3) . . ?
C133 C134 N28 107.4(2) . . ?
C133 C134 C135 128.6(3) . . ?
N28 C134 C135 124.0(2) . . ?
C134 C135 H13G 109.5 . . ?
C134 C135 H13H 109.5 . . ?
H13G C135 H13H 109.5 . . ?
C134 C135 H13I 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
C137 C136 H13J 109.5 . . ?
C137 C136 H13K 109.5 . . ?
H13J C136 H13K 109.5 . . ?
C137 C136 H13L 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
O8 C137 C138 130.4(2) . . ?
O8 C137 C136 115.0(2) . . ?
C138 C137 C136 114.5(2) . . ?
C139 C138 C137 115.0(3) . . ?
C139 C138 C133 126.1(3) . . ?
C137 C138 C133 118.7(2) . . ?
O7 C139 C138 131.5(3) . . ?
O7 C139 C140 112.8(2) . . ?
C138 C139 C140 115.2(3) . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C142 C141 H14D 109.5 . . ?
C142 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C142 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C143 C142 N29 108.4(2) . . ?
C143 C142 C141 127.7(3) . . ?
N29 C142 C141 123.9(3) . . ?
C142 C143 C144 106.5(2) . . ?
C142 C143 C148 131.0(3) . . ?
C144 C143 C148 122.5(2) . . ?
N30 C144 C143 109.0(2) . . ?
N30 C144 C145 121.5(2) . . ?
C143 C144 C145 129.4(3) . . ?
C144 C145 H14G 109.5 . . ?
C144 C145 H14H 109.5 . . ?
H14G C145 H14H 109.5 . . ?
C144 C145 H14I 109.5 . . ?
H14G C145 H14I 109.5 . . ?
H14H C145 H14I 109.5 . . ?
C147 C146 H14J 109.5 . . ?
C147 C146 H14K 109.5 . . ?
H14J C146 H14K 109.5 . . ?
C147 C146 H14L 109.5 . . ?
H14J C146 H14L 109.5 . . ?
H14K C146 H14L 109.5 . . ?
O9 C147 C148 128.2(2) . . ?
O9 C147 C146 117.2(2) . . ?
C148 C147 C146 113.5(3) . . ?
C147 C148 C149 117.1(3) . . ?
C147 C148 C143 120.2(2) . . ?
C149 C148 C143 122.1(3) . . ?
O10 C149 C148 124.2(3) . . ?
O10 C149 C150 116.8(3) . . ?
C148 C149 C150 117.5(3) . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C152 C151 H15D 109.5 . . ?
C152 C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C152 C151 H15F 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C153 C152 N31 106.8(2) . . ?
C153 C152 C151 131.5(3) . . ?
N31 C152 C151 121.7(2) . . ?
C152 C153 C154 109.2(3) . . ?
C152 C153 C158 130.0(3) . . ?
C154 C153 C158 120.6(3) . . ?
C153 C154 N32 106.6(2) . . ?
C153 C154 C155 128.9(3) . . ?
N32 C154 C155 124.3(2) . . ?
C154 C155 H15G 109.5 . . ?
C154 C155 H15H 109.5 . . ?
H15G C155 H15H 109.5 . . ?
C154 C155 H15I 109.5 . . ?
H15G C155 H15I 109.5 . . ?
H15H C155 H15I 109.5 . . ?
C157 C156 H15J 109.5 . . ?
C157 C156 H15K 109.5 . . ?
H15J C156 H15K 109.5 . . ?
C157 C156 H15L 109.5 . . ?
H15J C156 H15L 109.5 . . ?
H15K C156 H15L 109.5 . . ?
O13 C157 C158 130.9(2) . . ?
O13 C157 C156 112.5(2) . . ?
C158 C157 C156 116.2(3) . . ?
C157 C158 C159 118.4(3) . . ?
C157 C158 C153 120.8(2) . . ?
C159 C158 C153 120.8(3) . . ?
O14 C159 C158 124.6(3) . . ?
O14 C159 C160 114.2(2) . . ?
C158 C159 C160 118.9(2) . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C162 C161 H16D 109.5 . . ?
C162 C161 H16E 109.5 . . ?
H16D C161 H16E 109.5 . . ?
C162 C161 H16F 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
C163 C162 N33 106.4(2) . . ?
C163 C162 C161 125.3(3) . . ?
N33 C162 C161 128.3(3) . . ?
C162 C163 C164 110.0(3) . . ?
C162 C163 C168 127.4(3) . . ?
C164 C163 C168 122.5(3) . . ?
C163 C164 N34 106.8(2) . . ?
C163 C164 C165 138.7(3) . . ?
N34 C164 C165 114.5(3) . . ?
C164 C165 H16G 109.5 . . ?
C164 C165 H16H 109.5 . . ?
H16G C165 H16H 109.5 . . ?
C164 C165 H16I 109.5 . . ?
H16G C165 H16I 109.5 . . ?
H16H C165 H16I 109.5 . . ?
C167 C166 H16J 109.5 . . ?
C167 C166 H16K 109.5 . . ?
H16J C166 H16K 109.5 . . ?
C167 C166 H16L 109.5 . . ?
H16J C166 H16L 109.5 . . ?
H16K C166 H16L 109.5 . . ?
O4 C167 C168 138.9(3) . . ?
O4 C167 C166 112.6(3) . . ?
C168 C167 C166 108.5(3) . . ?
C169 C168 C167 107.0(3) . . ?
C169 C168 C163 127.1(3) . . ?
C167 C168 C163 123.9(3) . . ?
O3 C169 C168 125.6(3) . . ?
O3 C169 C170 118.5(3) . . ?
C168 C169 C170 114.4(3) . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C172 C171 H17D 109.5 . . ?
C172 C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
C172 C171 H17F 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
N35 C172 C173 107.9(2) . . ?
N35 C172 C171 123.1(2) . . ?
C173 C172 C171 128.9(3) . . ?
C174 C173 C172 107.2(3) . . ?
C174 C173 C178 127.5(3) . . ?
C172 C173 C178 125.2(3) . . ?
C173 C174 N36 109.1(2) . . ?
C173 C174 C175 129.7(3) . . ?
N36 C174 C175 121.2(2) . . ?
C174 C175 H17G 109.5 . . ?
C174 C175 H17H 109.5 . . ?
H17G C175 H17H 109.5 . . ?
C174 C175 H17I 109.5 . . ?
H17G C175 H17I 109.5 . . ?
H17H C175 H17I 109.5 . . ?
C177 C176 H17J 109.5 . . ?
C177 C176 H17K 109.5 . . ?
H17J C176 H17K 109.5 . . ?
C177 C176 H17L 109.5 . . ?
H17J C176 H17L 109.5 . . ?
H17K C176 H17L 109.5 . . ?
O16 C177 C178 115.6(2) . . ?
O16 C177 C176 123.4(2) . . ?
C178 C177 C176 120.8(3) . . ?
C179 C178 C177 125.7(3) . . ?
C179 C178 C173 117.6(2) . . ?
C177 C178 C173 116.7(2) . . ?
O15 C179 C178 122.2(2) . . ?
O15 C179 C180 115.0(2) . . ?
C178 C179 C180 122.6(3) . . ?
C179 C180 H18A 109.5 . . ?
C179 C180 H18B 109.5 . . ?
H18A C180 H18B 109.5 . . ?
C179 C180 H18C 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C182 C181 H18D 109.5 . . ?
C182 C181 H18E 109.5 . . ?
H18D C181 H18E 109.5 . . ?
C182 C181 H18F 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
C183 C182 N37 107.7(3) . . ?
C183 C182 C181 133.9(3) . . ?
N37 C182 C181 118.3(2) . . ?
C182 C183 C184 109.4(3) . . ?
C182 C183 C188 124.7(3) . . ?
C184 C183 C188 125.7(3) . . ?
N38 C184 C183 107.6(3) . . ?
N38 C184 C185 122.8(3) . . ?
C183 C184 C185 129.6(3) . . ?
C184 C185 H18G 109.5 . . ?
C184 C185 H18H 109.5 . . ?
H18G C185 H18H 109.5 . . ?
C184 C185 H18I 109.5 . . ?
H18G C185 H18I 109.5 . . ?
H18H C185 H18I 109.5 . . ?
C187 C186 H18J 109.5 . . ?
C187 C186 H18K 109.5 . . ?
H18J C186 H18K 109.5 . . ?
C187 C186 H18L 109.5 . . ?
H18J C186 H18L 109.5 . . ?
H18K C186 H18L 109.5 . . ?
O19 C187 C188 128.9(2) . . ?
O19 C187 C186 114.4(3) . . ?
C188 C187 C186 116.6(3) . . ?
C189 C188 C187 120.2(3) . . ?
C189 C188 C183 120.9(3) . . ?
C187 C188 C183 118.7(3) . . ?
O20 C189 C188 126.5(3) . . ?
O20 C189 C190 114.7(2) . . ?
C188 C189 C190 118.7(3) . . ?
C189 C190 H19A 109.5 . . ?
C189 C190 H19B 109.5 . . ?
H19A C190 H19B 109.5 . . ?
C189 C190 H19C 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C192 C191 H19D 109.5 . . ?
C192 C191 H19E 109.5 . . ?
H19D C191 H19E 109.5 . . ?
C192 C191 H19F 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?
C193 C192 N39 109.9(2) . . ?
C193 C192 C191 129.1(3) . . ?
N39 C192 C191 120.8(2) . . ?
C192 C193 C194 106.6(3) . . ?
C192 C193 C198 123.8(3) . . ?
C194 C193 C198 129.5(3) . . ?
N40 C194 C193 108.7(2) . . ?
N40 C194 C195 124.2(3) . . ?
C193 C194 C195 126.7(3) . . ?
C194 C195 H19G 109.5 . . ?
C194 C195 H19H 109.5 . . ?
H19G C195 H19H 109.5 . . ?
C194 C195 H19I 109.5 . . ?
H19G C195 H19I 109.5 . . ?
H19H C195 H19I 109.5 . . ?
C197 C196 H19J 109.5 . . ?
C197 C196 H19K 109.5 . . ?
H19J C196 H19K 109.5 . . ?
C197 C196 H19L 109.5 . . ?
H19J C196 H19L 109.5 . . ?
H19K C196 H19L 109.5 . . ?
O5 C197 C198 124.9(3) . . ?
O5 C197 C196 120.0(2) . . ?
C198 C197 C196 114.9(3) . . ?
C197 C198 C199 120.1(3) . . ?
C197 C198 C193 117.0(3) . . ?
C199 C198 C193 122.9(3) . . ?
O6 C199 C198 123.4(2) . . ?
O6 C199 C200 116.9(2) . . ?
C198 C199 C200 119.8(3) . . ?
C199 C200 H20A 109.5 . . ?
C199 C200 H20B 109.5 . . ?
H20A C200 H20B 109.5 . . ?
C199 C200 H20C 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
C202 C201 H20D 109.5 . . ?
C202 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C202 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C203 C202 N41 107.4(3) . . ?
C203 C202 C201 131.1(3) . . ?
N41 C202 C201 121.4(3) . . ?
C204 C203 C202 105.9(3) . . ?
C204 C203 C208 124.9(3) . . ?
C202 C203 C208 129.0(3) . . ?
C203 C204 N42 110.8(3) . . ?
C203 C204 C205 126.3(3) . . ?
N42 C204 C205 122.8(3) . . ?
C204 C205 H20G 109.5 . . ?
C204 C205 H20H 109.5 . . ?
H20G C205 H20H 109.5 . . ?
C204 C205 H20I 109.5 . . ?
H20G C205 H20I 109.5 . . ?
H20H C205 H20I 109.5 . . ?
C207 C206 H20J 109.5 . . ?
C207 C206 H20K 109.5 . . ?
H20J C206 H20K 109.5 . . ?
C207 C206 H20L 109.5 . . ?
H20J C206 H20L 109.5 . . ?
H20K C206 H20L 109.5 . . ?
O12 C207 C208 128.6(3) . . ?
O12 C207 C206 116.9(3) . . ?
C208 C207 C206 114.5(3) . . ?
C209 C208 C207 115.2(3) . . ?
C209 C208 C203 121.9(3) . . ?
C207 C208 C203 122.9(3) . . ?
O11 C209 C208 130.4(3) . . ?
O11 C209 C210 116.0(3) . . ?
C208 C209 C210 113.2(3) . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C212 C211 H21D 109.5 . . ?
C212 C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C212 C211 H21F 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
N43 C212 C213 107.3(3) . . ?
N43 C212 C211 119.5(3) . . ?
C213 C212 C211 133.1(3) . . ?
C214 C213 C212 108.5(3) . . ?
C214 C213 C218 124.9(3) . . ?
C212 C213 C218 126.6(3) . . ?
N44 C214 C213 107.5(3) . . ?
N44 C214 C215 119.9(3) . . ?
C213 C214 C215 132.0(3) . . ?
C214 C215 H21G 109.5 . . ?
C214 C215 H21H 109.5 . . ?
H21G C215 H21H 109.5 . . ?
C214 C215 H21I 109.5 . . ?
H21G C215 H21I 109.5 . . ?
H21H C215 H21I 109.5 . . ?
C217 C216 H21J 109.5 . . ?
C217 C216 H21K 109.5 . . ?
H21J C216 H21K 109.5 . . ?
C217 C216 H21L 109.5 . . ?
H21J C216 H21L 109.5 . . ?
H21K C216 H21L 109.5 . . ?
O21 C217 C218 123.7(3) . . ?
O21 C217 C216 118.4(3) . . ?
C218 C217 C216 117.2(3) . . ?
C217 C218 C219 121.9(3) . . ?
C217 C218 C213 117.2(3) . . ?
C219 C218 C213 120.8(3) . . ?
O22 C219 C218 124.8(3) . . ?
O22 C219 C220 115.3(3) . . ?
C218 C219 C220 118.8(3) . . ?
C219 C220 H22A 109.5 . . ?
C219 C220 H22B 109.5 . . ?
H22A C220 H22B 109.5 . . ?
C219 C220 H22C 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
C222 C221 H22D 109.5 . . ?
C222 C221 H22E 109.5 . . ?
H22D C221 H22E 109.5 . . ?
C222 C221 H22F 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
N45 C222 C223 108.6(3) . . ?
N45 C222 C221 126.2(3) . . ?
C223 C222 C221 125.1(3) . . ?
C222 C223 C228 130.4(3) . . ?
C222 C223 C224 106.9(3) . . ?
C228 C223 C224 122.7(3) . . ?
N46 C224 C223 107.8(3) . . ?
N46 C224 C225 122.7(3) . . ?
C223 C224 C225 128.9(3) . . ?
C224 C225 H22G 109.5 . . ?
C224 C225 H22H 109.5 . . ?
H22G C225 H22H 109.5 . . ?
C224 C225 H22I 109.5 . . ?
H22G C225 H22I 109.5 . . ?
H22H C225 H22I 109.5 . . ?
C227 C226 H22J 109.5 . . ?
C227 C226 H22K 109.5 . . ?
H22J C226 H22K 109.5 . . ?
C227 C226 H22L 109.5 . . ?
H22J C226 H22L 109.5 . . ?
H22K C226 H22L 109.5 . . ?
O23 C227 C228 130.4(3) . . ?
O23 C227 C226 117.5(3) . . ?
C228 C227 C226 112.0(3) . . ?
C223 C228 C227 126.4(3) . . ?
C223 C228 C229 119.0(3) . . ?
C227 C228 C229 114.6(3) . . ?
O24 C229 C228 130.9(3) . . ?
O24 C229 C230 116.5(3) . . ?
C228 C229 C230 112.6(3) . . ?
C229 C230 H23A 109.5 . . ?
C229 C230 H23B 109.5 . . ?
H23A C230 H23B 109.5 . . ?
C229 C230 H23C 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C232 C231 H23D 109.5 . . ?
C232 C231 H23E 109.5 . . ?
H23D C231 H23E 109.5 . . ?
C232 C231 H23F 109.5 . . ?
H23D C231 H23F 109.5 . . ?
H23E C231 H23F 109.5 . . ?
C233 C232 N47 108.7(3) . . ?
C233 C232 C231 128.6(3) . . ?
N47 C232 C231 122.6(3) . . ?
C234 C233 C232 107.2(3) . . ?
C234 C233 C238 122.8(3) . . ?
C232 C233 C238 129.1(3) . . ?
C233 C234 N48 110.3(3) . . ?
C233 C234 C235 130.8(3) . . ?
N48 C234 C235 118.9(3) . . ?
C234 C235 H23G 109.5 . . ?
C234 C235 H23H 109.5 . . ?
H23G C235 H23H 109.5 . . ?
C234 C235 H23I 109.5 . . ?
H23G C235 H23I 109.5 . . ?
H23H C235 H23I 109.5 . . ?
C237 C236 H23J 109.5 . . ?
C237 C236 H23K 109.5 . . ?
H23J C236 H23K 109.5 . . ?
C237 C236 H23L 109.5 . . ?
H23J C236 H23L 109.5 . . ?
H23K C236 H23L 109.5 . . ?
O18 C237 C238 126.8(3) . . ?
O18 C237 C236 111.6(3) . . ?
C238 C237 C236 120.6(3) . . ?
C239 C238 C237 118.6(3) . . ?
C239 C238 C233 121.5(3) . . ?
C237 C238 C233 119.0(3) . . ?
O17 C239 C238 126.8(3) . . ?
O17 C239 C240 114.9(3) . . ?
C238 C239 C240 118.3(2) . . ?
C239 C240 H24A 109.5 . . ?
C239 C240 H24B 109.5 . . ?
H24A C240 H24B 109.5 . . ?
C239 C240 H24C 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
O3 Fe1 O2 92.48(9) . . ?
O3 Fe1 O4 84.47(10) . . ?
O2 Fe1 O4 97.53(10) . . ?
O3 Fe1 O5 91.37(9) . . ?
O2 Fe1 O5 83.13(9) . . ?
O4 Fe1 O5 175.82(9) . . ?
O3 Fe1 O1 175.06(10) . . ?
O2 Fe1 O1 86.79(8) . . ?
O4 Fe1 O1 90.78(9) . . ?
O5 Fe1 O1 93.39(9) . . ?
O3 Fe1 O6 93.02(9) . . ?
O2 Fe1 O6 166.37(9) . . ?
O4 Fe1 O6 95.41(9) . . ?
O5 Fe1 O6 84.28(8) . . ?
O1 Fe1 O6 88.76(8) . . ?
O9 Fe2 O10 85.89(9) . . ?
O9 Fe2 O7 86.90(9) . . ?
O10 Fe2 O7 170.76(8) . . ?
O9 Fe2 O12 94.37(9) . . ?
O10 Fe2 O12 96.95(9) . . ?
O7 Fe2 O12 89.36(9) . . ?
O9 Fe2 O8 92.51(9) . . ?
O10 Fe2 O8 87.30(9) . . ?
O7 Fe2 O8 87.25(8) . . ?
O12 Fe2 O8 172.15(10) . . ?
O9 Fe2 O11 177.44(9) . . ?
O10 Fe2 O11 92.18(9) . . ?
O7 Fe2 O11 95.18(9) . . ?
O12 Fe2 O11 84.18(9) . . ?
O8 Fe2 O11 89.08(9) . . ?
O17 Fe3 O18 86.32(8) . . ?
O17 Fe3 O13 175.18(9) . . ?
O18 Fe3 O13 93.42(8) . . ?
O17 Fe3 O16 87.86(8) . . ?
O18 Fe3 O16 171.63(8) . . ?
O13 Fe3 O16 92.87(8) . . ?
O17 Fe3 O15 90.78(9) . . ?
O18 Fe3 O15 91.75(8) . . ?
O13 Fe3 O15 94.04(8) . . ?
O16 Fe3 O15 82.31(8) . . ?
O17 Fe3 O14 91.59(9) . . ?
O18 Fe3 O14 88.50(9) . . ?
O13 Fe3 O14 83.59(8) . . ?
O16 Fe3 O14 97.68(9) . . ?
O15 Fe3 O14 177.63(8) . . ?
O19 Fe4 O24 98.79(9) . . ?
O19 Fe4 O21 88.50(9) . . ?
O24 Fe4 O21 172.50(9) . . ?
O19 Fe4 O23 85.79(9) . . ?
O24 Fe4 O23 87.81(9) . . ?
O21 Fe4 O23 90.96(9) . . ?
O19 Fe4 O22 174.48(10) . . ?
O24 Fe4 O22 86.28(9) . . ?
O21 Fe4 O22 86.51(9) . . ?
O23 Fe4 O22 96.65(10) . . ?
O19 Fe4 O20 87.45(9) . . ?
O24 Fe4 O20 90.43(9) . . ?
O21 Fe4 O20 91.69(9) . . ?
O23 Fe4 O20 172.68(9) . . ?
O22 Fe4 O20 90.33(9) . . ?
C1 N1 C5 121.1(2) . . ?
C1 N1 Pd1 122.39(17) . . ?
C5 N1 Pd1 116.54(18) . . ?
C6 N2 C10 119.4(2) . . ?
C6 N2 Pd1 113.77(15) . . ?
C10 N2 Pd1 126.03(16) . . ?
C15 N3 C11 119.8(2) . . ?
C15 N3 Pd2 110.89(14) . . ?
C11 N3 Pd2 128.23(16) . . ?
C16 N4 C20 119.74(18) . . ?
C16 N4 Pd2 114.03(14) . . ?
C20 N4 Pd2 126.23(14) . . ?
C21 N5 C25 121.0(2) . . ?
C21 N5 Pd3 129.20(16) . . ?
C25 N5 Pd3 109.84(16) . . ?
C26 N6 C30 121.5(2) . . ?
C26 N6 Pd3 113.19(14) . . ?
C30 N6 Pd3 125.32(14) . . ?
C31 N7 C35 116.7(2) . . ?
C31 N7 Pd4 130.42(16) . . ?
C35 N7 Pd4 112.48(14) . . ?
C36 N8 C40 119.9(2) . . ?
C36 N8 Pd4 115.49(17) . . ?
C40 N8 Pd4 124.25(16) . . ?
C45 N9 C41 121.6(2) . . ?
C45 N9 Pd5 113.27(15) . . ?
C41 N9 Pd5 124.72(15) . . ?
C50 N10 C46 120.5(2) . . ?
C50 N10 Pd5 126.35(18) . . ?
C46 N10 Pd5 112.53(18) . . ?
C55 N11 C51 121.4(2) . . ?
C55 N11 Pd6 113.04(17) . . ?
C51 N11 Pd6 124.21(16) . . ?
C56 N12 C60 118.8(2) . . ?
C56 N12 Pd6 117.82(16) . . ?
C60 N12 Pd6 123.39(16) . . ?
C65 N13 C61 119.3(2) . . ?
C65 N13 Pd7 112.48(16) . . ?
C61 N13 Pd7 128.15(18) . . ?
C70 N14 C66 120.0(2) . . ?
C70 N14 Pd7 129.3(2) . . ?
C66 N14 Pd7 107.78(15) . . ?
C75 N15 C71 119.0(2) . . ?
C75 N15 Pd8 112.16(18) . . ?
C71 N15 Pd8 128.79(19) . . ?
C80 N16 C76 119.2(2) . . ?
C80 N16 Pd8 126.49(18) . . ?
C76 N16 Pd8 112.07(17) . . ?
C85 N17 C81 120.69(18) . . ?
C85 N17 Pd9 113.06(15) . . ?
C81 N17 Pd9 125.97(16) . . ?
C90 N18 C86 120.99(19) . . ?
C90 N18 Pd9 125.88(16) . . ?
C86 N18 Pd9 113.12(15) . . ?
C91 N19 C95 119.5(2) . . ?
C91 N19 Pd10 127.32(19) . . ?
C95 N19 Pd10 111.76(17) . . ?
C96 N20 C100 121.5(2) . . ?
C96 N20 Pd10 109.65(17) . . ?
C100 N20 Pd10 126.34(18) . . ?
C105 N21 C101 116.7(2) . . ?
C105 N21 Pd11 121.51(17) . . ?
C101 N21 Pd11 121.76(17) . . ?
C110 N22 C106 121.1(2) . . ?
C110 N22 Pd11 128.48(17) . . ?
C106 N22 Pd11 110.44(16) . . ?
C111 N23 C115 120.1(2) . . ?
C111 N23 Pd12 131.6(2) . . ?
C115 N23 Pd12 108.32(19) . . ?
C116 N24 C120 121.5(2) . . ?
C116 N24 Pd12 107.80(16) . . ?
C120 N24 Pd12 128.61(19) . . ?
N26 N25 C122 107.84(18) . . ?
N26 N25 Pd1 115.80(17) . . ?
C122 N25 Pd1 136.09(14) . . ?
N25 N26 C124 108.41(18) . . ?
N25 N26 Pd2 121.35(18) . . ?
C124 N26 Pd2 130.23(14) . . ?
N28 N27 C132 109.4(2) . . ?
N28 N27 Pd1 117.44(17) . . ?
C132 N27 Pd1 132.26(16) . . ?
N27 N28 C134 107.39(18) . . ?
N27 N28 Pd2 118.47(17) . . ?
C134 N28 Pd2 134.13(16) . . ?
N30 N29 C142 107.33(18) . . ?
N30 N29 Pd3 121.74(17) . . ?
C142 N29 Pd3 130.72(15) . . ?
C144 N30 N29 108.72(17) . . ?
C144 N30 Pd4 135.47(15) . . ?
N29 N30 Pd4 115.80(17) . . ?
N32 N31 C152 109.21(18) . . ?
N32 N31 Pd3 118.99(18) . . ?
C152 N31 Pd3 131.30(14) . . ?
N31 N32 C154 108.20(19) . . ?
N31 N32 Pd4 118.48(18) . . ?
C154 N32 Pd4 129.53(16) . . ?
C162 N33 N34 108.87(19) . . ?
C162 N33 Pd5 130.54(15) . . ?
N34 N33 Pd5 120.54(18) . . ?
C164 N34 N33 107.87(19) . . ?
C164 N34 Pd6 138.50(17) . . ?
N33 N34 Pd6 112.61(17) . . ?
C172 N35 N36 108.46(19) . . ?
C172 N35 Pd5 133.50(16) . . ?
N36 N35 Pd5 116.71(19) . . ?
N35 N36 C174 107.39(19) . . ?
N35 N36 Pd6 119.60(18) . . ?
C174 N36 Pd6 131.07(16) . . ?
N38 N37 C182 106.7(2) . . ?
N38 N37 Pd7 118.37(19) . . ?
C182 N37 Pd7 131.83(16) . . ?
C184 N38 N37 108.6(2) . . ?
C184 N38 Pd8 132.22(18) . . ?
N37 N38 Pd8 118.8(2) . . ?
C192 N39 N40 105.82(18) . . ?
C192 N39 Pd7 134.65(16) . . ?
N40 N39 Pd7 119.05(18) . . ?
C194 N40 N39 108.9(2) . . ?
C194 N40 Pd8 132.50(17) . . ?
N39 N40 Pd8 116.91(17) . . ?
N42 N41 C202 109.7(2) . . ?
N42 N41 Pd9 116.58(18) . . ?
C202 N41 Pd9 132.7(2) . . ?
N41 N42 C204 106.1(3) . . ?
N41 N42 Pd10 119.06(19) . . ?
C204 N42 Pd10 134.0(2) . . ?
C212 N43 N44 107.6(2) . . ?
C212 N43 Pd9 136.4(2) . . ?
N44 N43 Pd9 115.78(19) . . ?
C214 N44 N43 109.0(2) . . ?
C214 N44 Pd10 132.7(2) . . ?
N43 N44 Pd10 117.71(18) . . ?
N46 N45 C222 108.2(3) . . ?
N46 N45 Pd11 115.2(2) . . ?
C222 N45 Pd11 136.3(2) . . ?
N45 N46 C224 108.4(3) . . ?
N45 N46 Pd12 117.2(2) . . ?
C224 N46 Pd12 131.0(2) . . ?
C232 N47 N48 107.7(2) . . ?
C232 N47 Pd11 133.3(2) . . ?
N48 N47 Pd11 114.6(2) . . ?
C234 N48 N47 106.0(2) . . ?
C234 N48 Pd12 135.0(2) . . ?
N47 N48 Pd12 118.38(19) . . ?
C127 O1 Fe1 129.48(12) . . ?
C129 O2 Fe1 129.38(13) . . ?
C169 O3 Fe1 127.51(15) . . ?
C167 O4 Fe1 111.40(16) . . ?
C197 O5 Fe1 127.99(13) . . ?
C199 O6 Fe1 127.42(13) . . ?
C139 O7 Fe2 126.71(14) . . ?
C137 O8 Fe2 126.94(14) . . ?
C147 O9 Fe2 125.52(13) . . ?
C149 O10 Fe2 128.24(14) . . ?
C209 O11 Fe2 117.9(2) . . ?
C207 O12 Fe2 121.3(2) . . ?
C157 O13 Fe3 120.28(13) . . ?
C159 O14 Fe3 116.17(14) . . ?
C179 O15 Fe3 130.68(13) . . ?
C177 O16 Fe3 136.19(13) . . ?
C239 O17 Fe3 130.7(2) . . ?
C237 O18 Fe3 129.0(2) . . ?
C187 O19 Fe4 121.57(14) . . ?
C189 O20 Fe4 124.25(13) . . ?
C217 O21 Fe4 126.1(2) . . ?
C219 O22 Fe4 125.13(19) . . ?
C227 O23 Fe4 127.1(2) . . ?
C229 O24 Fe4 123.8(2) . . ?
F5 P1 F4 88.14(13) . . ?
F5 P1 F2 98.07(14) . . ?
F4 P1 F2 173.14(15) . . ?
F5 P1 F6 172.54(16) . . ?
F4 P1 F6 94.27(14) . . ?
F2 P1 F6 79.21(13) . . ?
F5 P1 F3 86.09(15) . . ?
F4 P1 F3 85.36(13) . . ?
F2 P1 F3 92.14(13) . . ?
F6 P1 F3 87.07(15) . . ?
F5 P1 F1 95.85(15) . . ?
F4 P1 F1 93.50(13) . . ?
F2 P1 F1 88.78(12) . . ?
F6 P1 F1 91.05(14) . . ?
F3 P1 F1 177.72(17) . . ?
F10 P2 F12 91.52(17) . . ?
F10 P2 F7 93.23(15) . . ?
F12 P2 F7 88.53(15) . . ?
F10 P2 F11 91.46(16) . . ?
F12 P2 F11 176.45(17) . . ?
F7 P2 F11 93.24(16) . . ?
F10 P2 F8 163.18(16) . . ?
F12 P2 F8 87.66(15) . . ?
F7 P2 F8 103.54(15) . . ?
F11 P2 F8 88.93(14) . . ?
F10 P2 F9 77.54(13) . . ?
F12 P2 F9 92.41(14) . . ?
F7 P2 F9 170.74(16) . . ?
F11 P2 F9 86.34(14) . . ?
F8 P2 F9 85.71(13) . . ?
F13 P3 F14 91.33(14) . . ?
F13 P3 F15 176.74(18) . . ?
F14 P3 F15 90.09(15) . . ?
F13 P3 F16 91.70(15) . . ?
F14 P3 F16 169.31(17) . . ?
F15 P3 F16 87.42(14) . . ?
F13 P3 F18 89.65(15) . . ?
F14 P3 F18 80.69(14) . . ?
F15 P3 F18 93.48(15) . . ?
F16 P3 F18 89.08(14) . . ?
F13 P3 F17 92.68(15) . . ?
F14 P3 F17 88.43(15) . . ?
F15 P3 F17 84.43(14) . . ?
F16 P3 F17 101.66(16) . . ?
F18 P3 F17 168.92(15) . . ?
F19 P4 F21 176.38(16) . . ?
F19 P4 F20 92.33(14) . . ?
F21 P4 F20 89.59(15) . . ?
F19 P4 F22 90.58(14) . . ?
F21 P4 F22 88.12(15) . . ?
F20 P4 F22 168.74(15) . . ?
F19 P4 F24 89.89(15) . . ?
F21 P4 F24 93.51(14) . . ?
F20 P4 F24 78.36(14) . . ?
F22 P4 F24 90.78(14) . . ?
F19 P4 F23 90.76(15) . . ?
F21 P4 F23 86.17(15) . . ?
F20 P4 F23 89.81(14) . . ?
F22 P4 F23 101.03(15) . . ?
F24 P4 F23 168.17(15) . . ?
F28 P5 F25 92.64(15) . . ?
F28 P5 F26 175.55(17) . . ?
F25 P5 F26 88.93(15) . . ?
F28 P5 F27 91.14(14) . . ?
F25 P5 F27 167.90(15) . . ?
F26 P5 F27 88.15(15) . . ?
F28 P5 F30 90.71(16) . . ?
F25 P5 F30 78.65(14) . . ?
F26 P5 F30 93.68(15) . . ?
F27 P5 F30 89.82(14) . . ?
F28 P5 F29 92.49(16) . . ?
F25 P5 F29 89.58(14) . . ?
F26 P5 F29 83.36(15) . . ?
F27 P5 F29 101.73(15) . . ?
F30 P5 F29 167.94(16) . . ?
F31 P6 F35 92.77(16) . . ?
F31 P6 F33 176.81(15) . . ?
F35 P6 F33 89.64(15) . . ?
F31 P6 F34 92.48(14) . . ?
F35 P6 F34 88.39(14) . . ?
F33 P6 F34 85.51(15) . . ?
F31 P6 F36 90.23(15) . . ?
F35 P6 F36 169.08(17) . . ?
F33 P6 F36 87.78(14) . . ?
F34 P6 F36 101.97(15) . . ?
F31 P6 F32 89.73(14) . . ?
F35 P6 F32 80.69(14) . . ?
F33 P6 F32 92.71(15) . . ?
F34 P6 F32 168.95(15) . . ?
F36 P6 F32 88.84(15) . . ?
F38 P7 F42 92.32(15) . . ?
F38 P7 F41 89.49(15) . . ?
F42 P7 F41 175.59(16) . . ?
F38 P7 F40 175.95(16) . . ?
F42 P7 F40 91.47(15) . . ?
F41 P7 F40 86.82(14) . . ?
F38 P7 F37 89.52(15) . . ?
F42 P7 F37 92.19(15) . . ?
F41 P7 F37 83.81(15) . . ?
F40 P7 F37 91.74(14) . . ?
F38 P7 F39 87.63(14) . . ?
F42 P7 F39 90.49(14) . . ?
F41 P7 F39 93.60(14) . . ?
F40 P7 F39 90.93(14) . . ?
F37 P7 F39 176.17(15) . . ?
F48 P8 F44 92.59(15) . . ?
F48 P8 F46 91.15(14) . . ?
F44 P8 F46 175.39(16) . . ?
F48 P8 F47 176.16(17) . . ?
F44 P8 F47 88.85(16) . . ?
F46 P8 F47 87.59(15) . . ?
F48 P8 F43 91.54(16) . . ?
F44 P8 F43 91.47(15) . . ?
F46 P8 F43 91.13(15) . . ?
F47 P8 F43 84.86(15) . . ?
F48 P8 F45 88.26(15) . . ?
F44 P8 F45 87.76(15) . . ?
F46 P8 F45 89.66(15) . . ?
F47 P8 F45 95.36(16) . . ?
F43 P8 F45 179.19(17) . . ?
F49 P9 F50 91.50(12) . . ?
F49 P9 F52 91.08(12) . . ?
F50 P9 F52 168.90(14) . . ?
F49 P9 F51 175.99(14) . . ?
F50 P9 F51 90.23(13) . . ?
F52 P9 F51 87.90(12) . . ?
F49 P9 F53 91.54(13) . . ?
F50 P9 F53 88.94(12) . . ?
F52 P9 F53 101.78(13) . . ?
F51 P9 F53 84.88(12) . . ?
F49 P9 F54 91.16(13) . . ?
F50 P9 F54 79.58(12) . . ?
F52 P9 F54 89.58(13) . . ?
F51 P9 F54 92.71(13) . . ?
F53 P9 F54 168.27(13) . . ?
F59 P10 F60 177.66(17) . . ?
F59 P10 F56 89.67(15) . . ?
F60 P10 F56 91.09(16) . . ?
F59 P10 F58 88.41(14) . . ?
F60 P10 F58 91.28(15) . . ?
F56 P10 F58 168.54(16) . . ?
F59 P10 F55 93.40(14) . . ?
F60 P10 F55 88.92(15) . . ?
F56 P10 F55 78.71(14) . . ?
F58 P10 F55 90.12(15) . . ?
F59 P10 F57 85.52(14) . . ?
F60 P10 F57 92.27(14) . . ?
F56 P10 F57 88.97(13) . . ?
F58 P10 F57 102.14(15) . . ?
F55 P10 F57 167.65(15) . . ?
F65 P11 F62 92.41(15) . . ?
F65 P11 F66 177.12(18) . . ?
F62 P11 F66 89.20(15) . . ?
F65 P11 F64 91.94(15) . . ?
F62 P11 F64 175.54(16) . . ?
F66 P11 F64 86.41(15) . . ?
F65 P11 F61 92.31(14) . . ?
F62 P11 F61 88.54(14) . . ?
F66 P11 F61 85.34(14) . . ?
F64 P11 F61 90.30(15) . . ?
F65 P11 F63 91.20(15) . . ?
F62 P11 F63 86.53(14) . . ?
F66 P11 F63 91.28(15) . . ?
F64 P11 F63 94.37(14) . . ?
F61 P11 F63 174.06(15) . . ?
F69 P12 F70 92.73(14) . . ?
F69 P12 F67 176.56(16) . . ?
F70 P12 F67 89.01(14) . . ?
F69 P12 F68 91.18(14) . . ?
F70 P12 F68 168.59(16) . . ?
F67 P12 F68 87.67(14) . . ?
F69 P12 F72 91.79(15) . . ?
F70 P12 F72 88.78(13) . . ?
F67 P12 F72 85.28(15) . . ?
F68 P12 F72 101.82(14) . . ?
F69 P12 F71 90.02(15) . . ?
F70 P12 F71 79.12(14) . . ?
F67 P12 F71 93.23(15) . . ?
F68 P12 F71 90.16(15) . . ?
F72 P12 F71 167.84(15) . . ?
N25 Pd1 N27 85.01(10) . . ?
N25 Pd1 N1 176.74(12) . . ?
N27 Pd1 N1 98.25(11) . . ?
N25 Pd1 N2 96.65(10) . . ?
N27 Pd1 N2 176.73(9) . . ?
N1 Pd1 N2 80.12(11) . . ?
N25 Pd1 Pd2 62.94(7) . . ?
N27 Pd1 Pd2 61.73(7) . . ?
N1 Pd1 Pd2 118.41(9) . . ?
N2 Pd1 Pd2 121.54(6) . . ?
N28 Pd2 N26 77.41(11) . . ?
N28 Pd2 N4 176.29(10) . . ?
N26 Pd2 N4 104.08(10) . . ?
N28 Pd2 N3 97.93(10) . . ?
N26 Pd2 N3 175.28(10) . . ?
N4 Pd2 N3 80.61(9) . . ?
N28 Pd2 Pd1 61.64(7) . . ?
N26 Pd2 Pd1 59.57(7) . . ?
N4 Pd2 Pd1 116.04(7) . . ?
N3 Pd2 Pd1 118.99(7) . . ?
N6 Pd3 N29 176.99(10) . . ?
N6 Pd3 N31 98.90(10) . . ?
N29 Pd3 N31 83.86(10) . . ?
N6 Pd3 N5 82.61(10) . . ?
N29 Pd3 N5 94.64(10) . . ?
N31 Pd3 N5 178.47(11) . . ?
N30 Pd4 N32 88.24(10) . . ?
N30 Pd4 N8 98.08(10) . . ?
N32 Pd4 N8 173.52(10) . . ?
N30 Pd4 N7 177.38(10) . . ?
N32 Pd4 N7 92.77(10) . . ?
N8 Pd4 N7 80.85(10) . . ?
N35 Pd5 N33 86.63(11) . . ?
N35 Pd5 N10 175.06(12) . . ?
N33 Pd5 N10 95.55(12) . . ?
N35 Pd5 N9 96.72(11) . . ?
N33 Pd5 N9 175.65(12) . . ?
N10 Pd5 N9 80.89(12) . . ?
N35 Pd5 Pd6 62.45(8) . . ?
N33 Pd5 Pd6 63.15(7) . . ?
N10 Pd5 Pd6 114.64(10) . . ?
N9 Pd5 Pd6 116.00(7) . . ?
N36 Pd6 N12 98.97(11) . . ?
N36 Pd6 N11 177.12(11) . . ?
N12 Pd6 N11 81.01(11) . . ?
N36 Pd6 N34 89.02(10) . . ?
N12 Pd6 N34 171.98(11) . . ?
N11 Pd6 N34 91.03(10) . . ?
N36 Pd6 Pd5 61.17(7) . . ?
N12 Pd6 Pd5 119.96(8) . . ?
N11 Pd6 Pd5 121.34(8) . . ?
N34 Pd6 Pd5 63.50(7) . . ?
N37 Pd7 N39 86.21(11) . . ?
N37 Pd7 N13 177.15(10) . . ?
N39 Pd7 N13 96.50(11) . . ?
N37 Pd7 N14 101.26(11) . . ?
N39 Pd7 N14 172.26(12) . . ?
N13 Pd7 N14 76.06(11) . . ?
N37 Pd7 Pd8 61.38(8) . . ?
N39 Pd7 Pd8 61.82(8) . . ?
N13 Pd7 Pd8 120.69(8) . . ?
N14 Pd7 Pd8 120.01(8) . . ?
N38 Pd8 N40 83.09(11) . . ?
N38 Pd8 N16 100.41(10) . . ?
N40 Pd8 N16 175.69(12) . . ?
N38 Pd8 N15 172.93(11) . . ?
N40 Pd8 N15 102.36(11) . . ?
N16 Pd8 N15 74.36(10) . . ?
N38 Pd8 Pd7 60.40(9) . . ?
N40 Pd8 Pd7 62.11(8) . . ?
N16 Pd8 Pd7 121.80(8) . . ?
N15 Pd8 Pd7 118.03(8) . . ?
N43 Pd9 N17 174.03(12) . . ?
N43 Pd9 N41 85.27(10) . . ?
N17 Pd9 N41 96.48(11) . . ?
N43 Pd9 N18 96.21(10) . . ?
N17 Pd9 N18 82.08(10) . . ?
N41 Pd9 N18 178.49(11) . . ?
N43 Pd9 Pd10 64.04(8) . . ?
N17 Pd9 Pd10 121.81(9) . . ?
N41 Pd9 Pd10 62.71(8) . . ?
N18 Pd9 Pd10 117.70(9) . . ?
N42 Pd10 N44 85.13(11) . . ?
N42 Pd10 N19 95.59(12) . . ?
N44 Pd10 N19 178.06(12) . . ?
N42 Pd10 N20 176.86(12) . . ?
N44 Pd10 N20 96.57(11) . . ?
N19 Pd10 N20 82.80(12) . . ?
N42 Pd10 Pd9 61.65(8) . . ?
N44 Pd10 Pd9 62.37(7) . . ?
N19 Pd10 Pd9 119.55(9) . . ?
N20 Pd10 Pd9 116.84(9) . . ?
N47 Pd11 N21 100.51(13) . . ?
N47 Pd11 N45 85.61(14) . . ?
N21 Pd11 N45 173.85(12) . . ?
N47 Pd11 N22 174.48(11) . . ?
N21 Pd11 N22 79.61(11) . . ?
N45 Pd11 N22 94.37(12) . . ?
N47 Pd11 Pd12 65.12(8) . . ?
N21 Pd11 Pd12 118.09(8) . . ?
N45 Pd11 Pd12 63.78(8) . . ?
N22 Pd11 Pd12 119.77(7) . . ?
N23 Pd12 N48 96.68(14) . . ?
N23 Pd12 N24 85.38(13) . . ?
N48 Pd12 N24 170.85(13) . . ?
N23 Pd12 N46 175.99(14) . . ?
N48 Pd12 N46 81.53(13) . . ?
N24 Pd12 N46 95.83(12) . . ?
N23 Pd12 Pd11 113.16(11) . . ?
N48 Pd12 Pd11 60.25(8) . . ?
N24 Pd12 Pd11 110.75(9) . . ?
N46 Pd12 Pd11 62.84(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.7(6) . . . . ?
C1 C2 C3 C4 2.4(7) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C3 C4 C5 N1 1.2(5) . . . . ?
C3 C4 C5 C6 -177.3(4) . . . . ?
C4 C5 C6 C7 -5.2(6) . . . . ?
N1 C5 C6 C7 176.3(3) . . . . ?
C4 C5 C6 N2 168.6(3) . . . . ?
N1 C5 C6 N2 -10.0(4) . . . . ?
N2 C6 C7 C8 -1.8(5) . . . . ?
C5 C6 C7 C8 171.5(4) . . . . ?
C6 C7 C8 C9 1.4(5) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C9 C10 N2 -1.2(5) . . . . ?
N3 C11 C12 C13 -1.3(6) . . . . ?
C11 C12 C13 C14 3.0(6) . . . . ?
C12 C13 C14 C15 -3.9(6) . . . . ?
C13 C14 C15 N3 3.0(6) . . . . ?
C13 C14 C15 C16 -171.1(4) . . . . ?
N3 C15 C16 N4 3.9(4) . . . . ?
C14 C15 C16 N4 178.2(3) . . . . ?
N3 C15 C16 C17 173.4(3) . . . . ?
C14 C15 C16 C17 -12.3(6) . . . . ?
N4 C16 C17 C18 0.6(6) . . . . ?
C15 C16 C17 C18 -168.6(4) . . . . ?
C16 C17 C18 C19 1.4(7) . . . . ?
C17 C18 C19 C20 -3.1(6) . . . . ?
C18 C19 C20 N4 2.8(5) . . . . ?
N5 C21 C22 C23 1.6(5) . . . . ?
C21 C22 C23 C24 -1.4(5) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
C23 C24 C25 N5 0.6(5) . . . . ?
C23 C24 C25 C26 178.9(3) . . . . ?
N5 C25 C26 N6 5.7(4) . . . . ?
C24 C25 C26 N6 -172.8(3) . . . . ?
N5 C25 C26 C27 174.8(3) . . . . ?
C24 C25 C26 C27 -3.6(5) . . . . ?
N6 C26 C27 C28 -0.9(5) . . . . ?
C25 C26 C27 C28 -169.9(3) . . . . ?
C26 C27 C28 C29 -0.5(6) . . . . ?
C27 C28 C29 C30 1.9(6) . . . . ?
C28 C29 C30 N6 -1.8(5) . . . . ?
N7 C31 C32 C33 0.1(6) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C32 C33 C34 C35 1.7(6) . . . . ?
C33 C34 C35 N7 -2.1(5) . . . . ?
C33 C34 C35 C36 178.4(3) . . . . ?
N7 C35 C36 N8 3.8(4) . . . . ?
C34 C35 C36 N8 -176.7(3) . . . . ?
N7 C35 C36 C37 178.7(3) . . . . ?
C34 C35 C36 C37 -1.7(6) . . . . ?
N8 C36 C37 C38 3.4(5) . . . . ?
C35 C36 C37 C38 -171.3(3) . . . . ?
C36 C37 C38 C39 -1.1(5) . . . . ?
C37 C38 C39 C40 -1.9(5) . . . . ?
C38 C39 C40 N8 2.6(5) . . . . ?
N9 C41 C42 C43 -1.8(5) . . . . ?
C41 C42 C43 C44 2.0(5) . . . . ?
C42 C43 C44 C45 -0.8(6) . . . . ?
C43 C44 C45 N9 -0.5(5) . . . . ?
C43 C44 C45 C46 180.0(4) . . . . ?
N9 C45 C46 N10 4.5(4) . . . . ?
C44 C45 C46 N10 -175.9(3) . . . . ?
N9 C45 C46 C47 175.7(3) . . . . ?
C44 C45 C46 C47 -4.8(6) . . . . ?
C45 C46 C47 C48 -170.7(4) . . . . ?
N10 C46 C47 C48 0.1(5) . . . . ?
C46 C47 C48 C49 -3.5(6) . . . . ?
C47 C48 C49 C50 4.3(6) . . . . ?
C48 C49 C50 N10 -1.7(5) . . . . ?
N11 C51 C52 C53 0.9(7) . . . . ?
C51 C52 C53 C54 -0.6(7) . . . . ?
C52 C53 C54 C55 1.4(7) . . . . ?
C53 C54 C55 N11 -2.3(6) . . . . ?
C53 C54 C55 C56 167.0(4) . . . . ?
N11 C55 C56 C57 178.9(4) . . . . ?
C54 C55 C56 C57 9.6(7) . . . . ?
N11 C55 C56 N12 -0.2(5) . . . . ?
C54 C55 C56 N12 -169.5(4) . . . . ?
N12 C56 C57 C58 -1.0(6) . . . . ?
C55 C56 C57 C58 -180.0(4) . . . . ?
C56 C57 C58 C59 0.8(6) . . . . ?
C57 C58 C59 C60 0.3(6) . . . . ?
C58 C59 C60 N12 -1.3(5) . . . . ?
N13 C61 C62 C63 -2.0(6) . . . . ?
C61 C62 C63 C64 2.5(6) . . . . ?
C62 C63 C64 C65 -1.7(7) . . . . ?
C63 C64 C65 N13 0.3(5) . . . . ?
C63 C64 C65 C66 -176.7(4) . . . . ?
N13 C65 C66 N14 -10.9(5) . . . . ?
C64 C65 C66 N14 166.1(3) . . . . ?
N13 C65 C66 C67 170.8(3) . . . . ?
C64 C65 C66 C67 -12.2(6) . . . . ?
N14 C66 C67 C68 -1.3(6) . . . . ?
C65 C66 C67 C68 176.9(4) . . . . ?
C66 C67 C68 C69 2.6(6) . . . . ?
C67 C68 C69 C70 -3.6(6) . . . . ?
C68 C69 C70 N14 3.3(6) . . . . ?
N15 C71 C72 C73 1.7(6) . . . . ?
C71 C72 C73 C74 -2.2(7) . . . . ?
C72 C73 C74 C75 2.9(7) . . . . ?
C73 C74 C75 N15 -3.4(7) . . . . ?
C73 C74 C75 C76 160.3(4) . . . . ?
N15 C75 C76 C77 159.3(4) . . . . ?
C74 C75 C76 C77 -5.3(7) . . . . ?
N15 C75 C76 N16 -28.1(6) . . . . ?
C74 C75 C76 N16 167.3(4) . . . . ?
N16 C76 C77 C78 3.9(8) . . . . ?
C75 C76 C77 C78 176.5(5) . . . . ?
C76 C77 C78 C79 -3.6(8) . . . . ?
C77 C78 C79 C80 3.2(7) . . . . ?
C78 C79 C80 N16 -3.3(7) . . . . ?
N17 C81 C82 C83 0.9(6) . . . . ?
C81 C82 C83 C84 -0.4(6) . . . . ?
C82 C83 C84 C85 0.8(6) . . . . ?
C83 C84 C85 N17 -1.7(5) . . . . ?
C83 C84 C85 C86 179.6(3) . . . . ?
N17 C85 C86 C87 -179.0(3) . . . . ?
C84 C85 C86 C87 -0.3(6) . . . . ?
N17 C85 C86 N18 4.0(4) . . . . ?
C84 C85 C86 N18 -177.2(3) . . . . ?
C85 C86 C87 C88 -178.2(4) . . . . ?
N18 C86 C87 C88 -1.4(5) . . . . ?
C86 C87 C88 C89 2.5(6) . . . . ?
C87 C88 C89 C90 -2.7(6) . . . . ?
C88 C89 C90 N18 1.8(5) . . . . ?
N19 C91 C92 C93 2.3(5) . . . . ?
C91 C92 C93 C94 -4.6(6) . . . . ?
C92 C93 C94 C95 5.6(6) . . . . ?
C93 C94 C95 N19 -4.1(6) . . . . ?
C93 C94 C95 C96 -174.2(4) . . . . ?
C94 C95 C96 N20 -169.7(4) . . . . ?
N19 C95 C96 N20 19.8(5) . . . . ?
C94 C95 C96 C97 21.6(6) . . . . ?
N19 C95 C96 C97 -148.9(3) . . . . ?
N20 C96 C97 C98 3.5(5) . . . . ?
C95 C96 C97 C98 172.2(4) . . . . ?
C96 C97 C98 C99 -1.1(5) . . . . ?
C97 C98 C99 C100 -1.5(5) . . . . ?
C98 C99 C100 N20 1.6(5) . . . . ?
N21 C101 C102 C103 -1.0(6) . . . . ?
C101 C102 C103 C104 -0.1(6) . . . . ?
C102 C103 C104 C105 0.2(6) . . . . ?
C103 C104 C105 N21 0.8(6) . . . . ?
C103 C104 C105 C106 177.5(4) . . . . ?
N21 C105 C106 C107 178.6(3) . . . . ?
C104 C105 C106 C107 1.5(6) . . . . ?
N21 C105 C106 N22 -3.0(4) . . . . ?
C104 C105 C106 N22 179.9(3) . . . . ?
N22 C106 C107 C108 0.4(6) . . . . ?
C105 C106 C107 C108 178.8(3) . . . . ?
C106 C107 C108 C109 -0.3(6) . . . . ?
C107 C108 C109 C110 1.0(6) . . . . ?
C108 C109 C110 N22 -1.7(5) . . . . ?
N23 C111 C112 C113 -1.8(6) . . . . ?
C111 C112 C113 C114 2.9(7) . . . . ?
C112 C113 C114 C115 -1.3(8) . . . . ?
C113 C114 C115 N23 -1.6(7) . . . . ?
C113 C114 C115 C116 -170.8(4) . . . . ?
C114 C115 C116 N24 -166.8(4) . . . . ?
N23 C115 C116 N24 23.8(5) . . . . ?
C114 C115 C116 C117 2.0(7) . . . . ?
N23 C115 C116 C117 -167.4(4) . . . . ?
N24 C116 C117 C118 0.4(6) . . . . ?
C115 C116 C117 C118 -168.1(4) . . . . ?
C116 C117 C118 C119 0.8(6) . . . . ?
C117 C118 C119 C120 -1.6(6) . . . . ?
C118 C119 C120 N24 1.1(6) . . . . ?
N25 C122 C123 C124 -3.8(3) . . . . ?
C121 C122 C123 C124 -174.8(3) . . . . ?
N25 C122 C123 C128 161.8(2) . . . . ?
C121 C122 C123 C128 -9.3(5) . . . . ?
C122 C123 C124 N26 3.1(3) . . . . ?
C128 C123 C124 N26 -160.2(3) . . . . ?
C122 C123 C124 C125 -172.5(3) . . . . ?
C128 C123 C124 C125 24.3(5) . . . . ?
O1 C127 C128 C129 -14.2(4) . . . . ?
C126 C127 C128 C129 168.2(3) . . . . ?
O1 C127 C128 C123 169.3(3) . . . . ?
C126 C127 C128 C123 -8.3(4) . . . . ?
C122 C123 C128 C129 116.9(3) . . . . ?
C124 C123 C128 C129 -81.4(4) . . . . ?
C122 C123 C128 C127 -66.7(4) . . . . ?
C124 C123 C128 C127 95.1(4) . . . . ?
C127 C128 C129 O2 17.7(5) . . . . ?
C123 C128 C129 O2 -165.6(3) . . . . ?
C127 C128 C129 C130 -156.0(3) . . . . ?
C123 C128 C129 C130 20.7(4) . . . . ?
N27 C132 C133 C134 0.4(3) . . . . ?
C131 C132 C133 C134 173.5(4) . . . . ?
N27 C132 C133 C138 -177.3(3) . . . . ?
C131 C132 C133 C138 -4.2(6) . . . . ?
C132 C133 C134 N28 -0.3(3) . . . . ?
C138 C133 C134 N28 177.5(2) . . . . ?
C132 C133 C134 C135 176.6(3) . . . . ?
C138 C133 C134 C135 -5.6(5) . . . . ?
O8 C137 C138 C139 -8.7(5) . . . . ?
C136 C137 C138 C139 174.4(3) . . . . ?
O8 C137 C138 C133 176.3(3) . . . . ?
C136 C137 C138 C133 -0.7(4) . . . . ?
C134 C133 C138 C139 108.7(4) . . . . ?
C132 C133 C138 C139 -73.9(5) . . . . ?
C134 C133 C138 C137 -76.8(4) . . . . ?
C132 C133 C138 C137 100.5(4) . . . . ?
C137 C138 C139 O7 2.6(5) . . . . ?
C133 C138 C139 O7 177.2(3) . . . . ?
C137 C138 C139 C140 173.5(3) . . . . ?
C133 C138 C139 C140 -11.8(5) . . . . ?
N29 C142 C143 C144 -0.1(3) . . . . ?
C141 C142 C143 C144 -179.8(3) . . . . ?
N29 C142 C143 C148 -178.7(2) . . . . ?
C141 C142 C143 C148 1.6(5) . . . . ?
C142 C143 C144 N30 1.4(3) . . . . ?
C148 C143 C144 N30 -179.9(2) . . . . ?
C142 C143 C144 C145 177.5(3) . . . . ?
C148 C143 C144 C145 -3.7(4) . . . . ?
O9 C147 C148 C149 -23.3(5) . . . . ?
C146 C147 C148 C149 169.0(3) . . . . ?
O9 C147 C148 C143 165.4(3) . . . . ?
C146 C147 C148 C143 -2.3(4) . . . . ?
C142 C143 C148 C147 79.4(4) . . . . ?
C144 C143 C148 C147 -99.0(3) . . . . ?
C142 C143 C148 C149 -91.5(4) . . . . ?
C144 C143 C148 C149 90.1(3) . . . . ?
C147 C148 C149 O10 17.3(4) . . . . ?
C143 C148 C149 O10 -171.5(2) . . . . ?
C147 C148 C149 C150 -177.0(3) . . . . ?
C143 C148 C149 C150 -5.8(4) . . . . ?
N31 C152 C153 C154 0.8(3) . . . . ?
C151 C152 C153 C154 177.4(3) . . . . ?
N31 C152 C153 C158 -173.6(3) . . . . ?
C151 C152 C153 C158 3.0(5) . . . . ?
C152 C153 C154 N32 -0.2(3) . . . . ?
C158 C153 C154 N32 174.8(2) . . . . ?
C152 C153 C154 C155 175.5(3) . . . . ?
C158 C153 C154 C155 -9.4(5) . . . . ?
O13 C157 C158 C159 3.1(5) . . . . ?
C156 C157 C158 C159 -169.8(3) . . . . ?
O13 C157 C158 C153 -176.1(3) . . . . ?
C156 C157 C158 C153 11.0(4) . . . . ?
C152 C153 C158 C157 -90.9(4) . . . . ?
C154 C153 C158 C157 95.3(4) . . . . ?
C152 C153 C158 C159 90.0(4) . . . . ?
C154 C153 C158 C159 -83.9(4) . . . . ?
C157 C158 C159 O14 11.6(4) . . . . ?
C153 C158 C159 O14 -169.3(2) . . . . ?
C157 C158 C159 C160 173.5(3) . . . . ?
C153 C158 C159 C160 -7.3(4) . . . . ?
N33 C162 C163 C164 -1.9(4) . . . . ?
C161 C162 C163 C164 179.4(3) . . . . ?
N33 C162 C163 C168 -179.5(3) . . . . ?
C161 C162 C163 C168 1.8(6) . . . . ?
C162 C163 C164 N34 2.8(4) . . . . ?
C168 C163 C164 N34 -179.4(3) . . . . ?
C162 C163 C164 C165 -175.7(4) . . . . ?
C168 C163 C164 C165 2.0(7) . . . . ?
O4 C167 C168 C169 5.8(6) . . . . ?
C166 C167 C168 C169 -176.0(3) . . . . ?
O4 C167 C168 C163 170.5(4) . . . . ?
C166 C167 C168 C163 -11.2(4) . . . . ?
C162 C163 C168 C169 -102.4(4) . . . . ?
C164 C163 C168 C169 80.2(4) . . . . ?
C162 C163 C168 C167 95.9(4) . . . . ?
C164 C163 C168 C167 -81.4(4) . . . . ?
C167 C168 C169 O3 -29.5(4) . . . . ?
C163 C168 C169 O3 166.4(3) . . . . ?
C167 C168 C169 C170 164.7(3) . . . . ?
C163 C168 C169 C170 0.6(5) . . . . ?
N35 C172 C173 C174 -1.4(3) . . . . ?
C171 C172 C173 C174 -177.7(4) . . . . ?
N35 C172 C173 C178 174.1(2) . . . . ?
C171 C172 C173 C178 -2.3(5) . . . . ?
C172 C173 C174 N36 1.6(3) . . . . ?
C178 C173 C174 N36 -173.8(2) . . . . ?
C172 C173 C174 C175 -175.8(3) . . . . ?
C178 C173 C174 C175 8.8(5) . . . . ?
O16 C177 C178 C179 -5.4(4) . . . . ?
C176 C177 C178 C179 179.6(3) . . . . ?
O16 C177 C178 C173 177.2(2) . . . . ?
C176 C177 C178 C173 2.2(4) . . . . ?
C174 C173 C178 C179 -93.7(4) . . . . ?
C172 C173 C178 C179 91.7(3) . . . . ?
C174 C173 C178 C177 83.9(4) . . . . ?
C172 C173 C178 C177 -90.6(4) . . . . ?
C177 C178 C179 O15 5.5(4) . . . . ?
C173 C178 C179 O15 -177.1(2) . . . . ?
C177 C178 C179 C180 -179.3(3) . . . . ?
C173 C178 C179 C180 -1.9(4) . . . . ?
N37 C182 C183 C184 2.3(3) . . . . ?
C181 C182 C183 C184 -174.7(3) . . . . ?
N37 C182 C183 C188 177.1(3) . . . . ?
C181 C182 C183 C188 0.1(6) . . . . ?
C182 C183 C184 N38 -2.9(4) . . . . ?
C188 C183 C184 N38 -177.7(3) . . . . ?
C182 C183 C184 C185 179.4(3) . . . . ?
C188 C183 C184 C185 4.7(6) . . . . ?
O19 C187 C188 C189 -10.7(4) . . . . ?
C186 C187 C188 C189 165.6(3) . . . . ?
O19 C187 C188 C183 174.1(2) . . . . ?
C186 C187 C188 C183 -9.5(4) . . . . ?
C182 C183 C188 C189 100.7(4) . . . . ?
C184 C183 C188 C189 -85.3(4) . . . . ?
C182 C183 C188 C187 -84.1(4) . . . . ?
C184 C183 C188 C187 89.8(4) . . . . ?
C187 C188 C189 O20 13.1(5) . . . . ?
C183 C188 C189 O20 -171.9(2) . . . . ?
C187 C188 C189 C190 -167.1(3) . . . . ?
C183 C188 C189 C190 7.9(4) . . . . ?
N39 C192 C193 C194 -0.3(3) . . . . ?
C191 C192 C193 C194 174.6(3) . . . . ?
N39 C192 C193 C198 177.0(2) . . . . ?
C191 C192 C193 C198 -8.1(5) . . . . ?
C192 C193 C194 N40 1.5(4) . . . . ?
C198 C193 C194 N40 -175.6(3) . . . . ?
C192 C193 C194 C195 175.0(3) . . . . ?
C198 C193 C194 C195 -2.1(6) . . . . ?
O5 C197 C198 C199 -5.9(4) . . . . ?
C196 C197 C198 C199 168.9(3) . . . . ?
O5 C197 C198 C193 173.9(3) . . . . ?
C196 C197 C198 C193 -11.2(4) . . . . ?
C192 C193 C198 C197 -86.3(4) . . . . ?
C194 C193 C198 C197 90.3(4) . . . . ?
C192 C193 C198 C199 93.5(4) . . . . ?
C194 C193 C198 C199 -89.9(4) . . . . ?
C197 C198 C199 O6 4.7(4) . . . . ?
C193 C198 C199 O6 -175.2(2) . . . . ?
C197 C198 C199 C200 -173.2(3) . . . . ?
C193 C198 C199 C200 7.0(4) . . . . ?
N41 C202 C203 C204 -2.0(4) . . . . ?
C201 C202 C203 C204 -177.5(3) . . . . ?
N41 C202 C203 C208 173.1(3) . . . . ?
C201 C202 C203 C208 -2.5(6) . . . . ?
C202 C203 C204 N42 2.7(4) . . . . ?
C208 C203 C204 N42 -172.6(3) . . . . ?
C202 C203 C204 C205 178.3(3) . . . . ?
C208 C203 C204 C205 2.9(5) . . . . ?
O12 C207 C208 C209 -5.3(5) . . . . ?
C206 C207 C208 C209 177.6(3) . . . . ?
O12 C207 C208 C203 174.4(3) . . . . ?
C206 C207 C208 C203 -2.7(5) . . . . ?
C204 C203 C208 C209 86.7(4) . . . . ?
C202 C203 C208 C209 -87.6(4) . . . . ?
C204 C203 C208 C207 -92.9(4) . . . . ?
C202 C203 C208 C207 92.8(4) . . . . ?
C207 C208 C209 O11 -4.7(5) . . . . ?
C203 C208 C209 O11 175.7(3) . . . . ?
C207 C208 C209 C210 -176.8(3) . . . . ?
C203 C208 C209 C210 3.6(5) . . . . ?
N43 C212 C213 C214 1.2(4) . . . . ?
C211 C212 C213 C214 -176.5(4) . . . . ?
N43 C212 C213 C218 -178.3(3) . . . . ?
C211 C212 C213 C218 4.1(6) . . . . ?
C212 C213 C214 N44 -1.5(4) . . . . ?
C218 C213 C214 N44 177.9(3) . . . . ?
C212 C213 C214 C215 -172.7(3) . . . . ?
C218 C213 C214 C215 6.7(6) . . . . ?
O21 C217 C218 C219 -13.2(5) . . . . ?
C216 C217 C218 C219 176.7(3) . . . . ?
O21 C217 C218 C213 169.9(3) . . . . ?
C216 C217 C218 C213 -0.2(4) . . . . ?
C214 C213 C218 C217 -95.0(4) . . . . ?
C212 C213 C218 C217 84.3(4) . . . . ?
C214 C213 C218 C219 88.0(4) . . . . ?
C212 C213 C218 C219 -92.6(4) . . . . ?
C217 C218 C219 O22 15.6(5) . . . . ?
C213 C218 C219 O22 -167.6(3) . . . . ?
C217 C218 C219 C220 -177.3(3) . . . . ?
C213 C218 C219 C220 -0.5(5) . . . . ?
N45 C222 C223 C228 176.6(3) . . . . ?
C221 C222 C223 C228 -0.4(6) . . . . ?
N45 C222 C223 C224 -1.8(4) . . . . ?
C221 C222 C223 C224 -178.8(3) . . . . ?
C222 C223 C224 N46 0.2(4) . . . . ?
C228 C223 C224 N46 -178.3(3) . . . . ?
C222 C223 C224 C225 -171.3(3) . . . . ?
C228 C223 C224 C225 10.1(5) . . . . ?
C222 C223 C228 C227 -109.8(4) . . . . ?
C224 C223 C228 C227 68.4(4) . . . . ?
C222 C223 C228 C229 68.2(5) . . . . ?
C224 C223 C228 C229 -113.7(3) . . . . ?
O23 C227 C228 C223 -177.1(3) . . . . ?
C226 C227 C228 C223 8.2(4) . . . . ?
O23 C227 C228 C229 4.8(5) . . . . ?
C226 C227 C228 C229 -169.8(3) . . . . ?
C223 C228 C229 O24 -173.5(3) . . . . ?
C227 C228 C229 O24 4.7(5) . . . . ?
C223 C228 C229 C230 9.4(4) . . . . ?
C227 C228 C229 C230 -172.4(3) . . . . ?
N47 C232 C233 C234 -0.1(4) . . . . ?
C231 C232 C233 C234 174.9(4) . . . . ?
N47 C232 C233 C238 -169.7(3) . . . . ?
C231 C232 C233 C238 5.3(6) . . . . ?
C232 C233 C234 N48 1.6(4) . . . . ?
C238 C233 C234 N48 172.0(3) . . . . ?
C232 C233 C234 C235 -179.5(4) . . . . ?
C238 C233 C234 C235 -9.1(6) . . . . ?
O18 C237 C238 C239 6.8(5) . . . . ?
C236 C237 C238 C239 174.2(3) . . . . ?
O18 C237 C238 C233 175.9(3) . . . . ?
C236 C237 C238 C233 -16.7(5) . . . . ?
C234 C233 C238 C239 -105.3(4) . . . . ?
C232 C233 C238 C239 62.9(5) . . . . ?
C234 C233 C238 C237 86.0(4) . . . . ?
C232 C233 C238 C237 -105.8(4) . . . . ?
C237 C238 C239 O17 -1.9(5) . . . . ?
C233 C238 C239 O17 -170.7(3) . . . . ?
C237 C238 C239 C240 178.0(3) . . . . ?
C233 C238 C239 C240 9.3(4) . . . . ?
C2 C1 N1 C5 2.3(5) . . . . ?
C2 C1 N1 Pd1 -178.8(3) . . . . ?
C4 C5 N1 C1 -1.5(4) . . . . ?
C6 C5 N1 C1 177.1(3) . . . . ?
C4 C5 N1 Pd1 179.6(2) . . . . ?
C6 C5 N1 Pd1 -1.8(3) . . . . ?
C7 C6 N2 C10 0.8(4) . . . . ?
C5 C6 N2 C10 -173.5(3) . . . . ?
C7 C6 N2 Pd1 -169.4(3) . . . . ?
C5 C6 N2 Pd1 16.4(3) . . . . ?
C9 C10 N2 C6 0.7(4) . . . . ?
C9 C10 N2 Pd1 169.5(2) . . . . ?
C14 C15 N3 C11 -1.2(4) . . . . ?
C16 C15 N3 C11 173.5(3) . . . . ?
C14 C15 N3 Pd2 -170.1(3) . . . . ?
C16 C15 N3 Pd2 4.6(3) . . . . ?
C12 C11 N3 C15 0.4(5) . . . . ?
C12 C11 N3 Pd2 167.2(3) . . . . ?
C17 C16 N4 C20 -0.9(4) . . . . ?
C15 C16 N4 C20 168.5(3) . . . . ?
C17 C16 N4 Pd2 179.5(3) . . . . ?
C15 C16 N4 Pd2 -11.1(3) . . . . ?
C19 C20 N4 C16 -0.9(4) . . . . ?
C19 C20 N4 Pd2 178.6(2) . . . . ?
C22 C21 N5 C25 -0.7(4) . . . . ?
C22 C21 N5 Pd3 179.4(2) . . . . ?
C26 C25 N5 C21 -178.9(3) . . . . ?
C24 C25 N5 C21 -0.4(4) . . . . ?
C26 C25 N5 Pd3 1.1(3) . . . . ?
C24 C25 N5 Pd3 179.6(2) . . . . ?
C25 C26 N6 C30 170.5(2) . . . . ?
C27 C26 N6 C30 0.9(4) . . . . ?
C25 C26 N6 Pd3 -9.9(3) . . . . ?
C27 C26 N6 Pd3 -179.6(2) . . . . ?
C29 C30 N6 C26 0.5(4) . . . . ?
C29 C30 N6 Pd3 -179.0(2) . . . . ?
C32 C31 N7 C35 -0.5(4) . . . . ?
C32 C31 N7 Pd4 171.2(3) . . . . ?
C34 C35 N7 C31 1.5(4) . . . . ?
C36 C35 N7 C31 -179.0(3) . . . . ?
C34 C35 N7 Pd4 -171.7(3) . . . . ?
C36 C35 N7 Pd4 7.8(3) . . . . ?
C37 C36 N8 C40 -2.7(4) . . . . ?
C35 C36 N8 C40 172.7(3) . . . . ?
C37 C36 N8 Pd4 170.3(2) . . . . ?
C35 C36 N8 Pd4 -14.3(3) . . . . ?
C39 C40 N8 C36 -0.2(4) . . . . ?
C39 C40 N8 Pd4 -172.6(2) . . . . ?
C46 C45 N9 C41 -179.7(3) . . . . ?
C44 C45 N9 C41 0.8(4) . . . . ?
C46 C45 N9 Pd5 7.3(4) . . . . ?
C44 C45 N9 Pd5 -172.2(3) . . . . ?
C42 C41 N9 C45 0.4(4) . . . . ?
C42 C41 N9 Pd5 172.5(2) . . . . ?
C49 C50 N10 C46 -1.8(4) . . . . ?
C49 C50 N10 Pd5 -171.9(2) . . . . ?
C45 C46 N10 C50 174.4(3) . . . . ?
C47 C46 N10 C50 2.5(4) . . . . ?
C45 C46 N10 Pd5 -14.2(3) . . . . ?
C47 C46 N10 Pd5 173.9(3) . . . . ?
C54 C55 N11 C51 2.6(5) . . . . ?
C56 C55 N11 C51 -167.6(3) . . . . ?
C54 C55 N11 Pd6 170.0(3) . . . . ?
C56 C55 N11 Pd6 -0.2(4) . . . . ?
C52 C51 N11 C55 -2.0(5) . . . . ?
C52 C51 N11 Pd6 -167.9(3) . . . . ?
C57 C56 N12 C60 0.0(5) . . . . ?
C55 C56 N12 C60 179.1(3) . . . . ?
C57 C56 N12 Pd6 -178.6(3) . . . . ?
C55 C56 N12 Pd6 0.5(4) . . . . ?
C59 C60 N12 C56 1.2(4) . . . . ?
C59 C60 N12 Pd6 179.6(2) . . . . ?
C64 C65 N13 C61 0.2(4) . . . . ?
C66 C65 N13 C61 177.3(3) . . . . ?
C64 C65 N13 Pd7 177.2(3) . . . . ?
C66 C65 N13 Pd7 -5.7(3) . . . . ?
C62 C61 N13 C65 0.6(5) . . . . ?
C62 C61 N13 Pd7 -175.8(3) . . . . ?
C69 C70 N14 C66 -2.0(5) . . . . ?
C69 C70 N14 Pd7 156.2(3) . . . . ?
C67 C66 N14 C70 1.1(5) . . . . ?
C65 C66 N14 C70 -177.2(3) . . . . ?
C67 C66 N14 Pd7 -161.4(3) . . . . ?
C65 C66 N14 Pd7 20.4(4) . . . . ?
C74 C75 N15 C71 2.9(5) . . . . ?
C76 C75 N15 C71 -161.5(3) . . . . ?
C74 C75 N15 Pd8 -175.5(3) . . . . ?
C76 C75 N15 Pd8 20.1(5) . . . . ?
C72 C71 N15 C75 -2.0(5) . . . . ?
C72 C71 N15 Pd8 176.0(2) . . . . ?
C79 C80 N16 C76 3.7(5) . . . . ?
C79 C80 N16 Pd8 165.2(3) . . . . ?
C77 C76 N16 C80 -3.9(6) . . . . ?
C75 C76 N16 C80 -176.5(4) . . . . ?
C77 C76 N16 Pd8 -167.9(4) . . . . ?
C75 C76 N16 Pd8 19.5(5) . . . . ?
C84 C85 N17 C81 2.2(4) . . . . ?
C86 C85 N17 C81 -179.1(3) . . . . ?
C84 C85 N17 Pd9 176.5(2) . . . . ?
C86 C85 N17 Pd9 -4.8(3) . . . . ?
C82 C81 N17 C85 -1.8(5) . . . . ?
C82 C81 N17 Pd9 -175.3(2) . . . . ?
C89 C90 N18 C86 -0.8(4) . . . . ?
C89 C90 N18 Pd9 178.2(2) . . . . ?
C87 C86 N18 C90 0.5(4) . . . . ?
C85 C86 N18 C90 177.9(3) . . . . ?
C87 C86 N18 Pd9 -178.6(3) . . . . ?
C85 C86 N18 Pd9 -1.3(3) . . . . ?
C92 C91 N19 C95 -0.8(4) . . . . ?
C92 C91 N19 Pd10 -165.9(2) . . . . ?
C94 C95 N19 C91 1.6(5) . . . . ?
C96 C95 N19 C91 173.0(3) . . . . ?
C94 C95 N19 Pd10 168.9(3) . . . . ?
C96 C95 N19 Pd10 -19.7(4) . . . . ?
C97 C96 N20 C100 -3.5(5) . . . . ?
C95 C96 N20 C100 -172.3(3) . . . . ?
C97 C96 N20 Pd10 159.5(3) . . . . ?
C95 C96 N20 Pd10 -9.4(4) . . . . ?
C99 C100 N20 C96 0.9(4) . . . . ?
C99 C100 N20 Pd10 -159.0(2) . . . . ?
C104 C105 N21 C101 -1.8(4) . . . . ?
C106 C105 N21 C101 -179.2(2) . . . . ?
C104 C105 N21 Pd11 -178.7(3) . . . . ?
C106 C105 N21 Pd11 4.0(3) . . . . ?
C102 C101 N21 C105 2.0(4) . . . . ?
C102 C101 N21 Pd11 178.8(3) . . . . ?
C109 C110 N22 C106 1.8(4) . . . . ?
C109 C110 N22 Pd11 -178.7(2) . . . . ?
C107 C106 N22 C110 -1.2(4) . . . . ?
C105 C106 N22 C110 -179.6(3) . . . . ?
C107 C106 N22 Pd11 179.3(3) . . . . ?
C105 C106 N22 Pd11 0.9(3) . . . . ?
C112 C111 N23 C115 -1.0(5) . . . . ?
C112 C111 N23 Pd12 178.8(3) . . . . ?
C114 C115 N23 C111 2.8(5) . . . . ?
C116 C115 N23 C111 172.5(3) . . . . ?
C114 C115 N23 Pd12 -177.0(3) . . . . ?
C116 C115 N23 Pd12 -7.3(4) . . . . ?
C117 C116 N24 C120 -0.9(5) . . . . ?
C115 C116 N24 C120 168.5(3) . . . . ?
C117 C116 N24 Pd12 164.1(3) . . . . ?
C115 C116 N24 Pd12 -26.4(4) . . . . ?
C119 C120 N24 C116 0.1(4) . . . . ?
C119 C120 N24 Pd12 -161.5(2) . . . . ?
C123 C122 N25 N26 3.3(2) . . . . ?
C121 C122 N25 N26 174.2(3) . . . . ?
C123 C122 N25 Pd1 -170.15(17) . . . . ?
C121 C122 N25 Pd1 0.8(4) . . . . ?
C122 N25 N26 C124 -1.4(2) . . . . ?
Pd1 N25 N26 C124 173.52(13) . . . . ?
C122 N25 N26 Pd2 177.81(13) . . . . ?
Pd1 N25 N26 Pd2 -7.3(3) . . . . ?
C123 C124 N26 N25 -1.0(2) . . . . ?
C125 C124 N26 N25 174.6(2) . . . . ?
C123 C124 N26 Pd2 179.90(14) . . . . ?
C125 C124 N26 Pd2 -4.6(3) . . . . ?
C133 C132 N27 N28 -0.3(3) . . . . ?
C131 C132 N27 N28 -174.3(3) . . . . ?
C133 C132 N27 Pd1 168.06(16) . . . . ?
C131 C132 N27 Pd1 -6.0(4) . . . . ?
C132 N27 N28 C134 0.1(2) . . . . ?
Pd1 N27 N28 C134 -170.20(14) . . . . ?
C132 N27 N28 Pd2 -179.21(14) . . . . ?
Pd1 N27 N28 Pd2 10.5(3) . . . . ?
C133 C134 N28 N27 0.1(3) . . . . ?
C135 C134 N28 N27 -177.0(3) . . . . ?
C133 C134 N28 Pd2 179.30(17) . . . . ?
C135 C134 N28 Pd2 2.2(4) . . . . ?
C143 C142 N29 N30 -1.1(2) . . . . ?
C141 C142 N29 N30 178.6(3) . . . . ?
C143 C142 N29 Pd3 -175.76(15) . . . . ?
C141 C142 N29 Pd3 3.9(4) . . . . ?
C143 C144 N30 N29 -2.1(2) . . . . ?
C145 C144 N30 N29 -178.6(2) . . . . ?
C143 C144 N30 Pd4 179.20(15) . . . . ?
C145 C144 N30 Pd4 2.7(3) . . . . ?
C142 N29 N30 C144 2.0(2) . . . . ?
Pd3 N29 N30 C144 177.21(13) . . . . ?
C142 N29 N30 Pd4 -179.01(13) . . . . ?
Pd3 N29 N30 Pd4 -3.8(3) . . . . ?
C153 C152 N31 N32 -1.2(2) . . . . ?
C151 C152 N31 N32 -178.2(2) . . . . ?
C153 C152 N31 Pd3 170.45(15) . . . . ?
C151 C152 N31 Pd3 -6.6(4) . . . . ?
C152 N31 N32 C154 1.0(2) . . . . ?
Pd3 N31 N32 C154 -171.76(13) . . . . ?
C152 N31 N32 Pd4 161.19(14) . . . . ?
Pd3 N31 N32 Pd4 -11.6(3) . . . . ?
C153 C154 N32 N31 -0.5(2) . . . . ?
C155 C154 N32 N31 -176.5(2) . . . . ?
C153 C154 N32 Pd4 -157.73(15) . . . . ?
C155 C154 N32 Pd4 26.3(4) . . . . ?
C163 C162 N33 N34 0.2(3) . . . . ?
C161 C162 N33 N34 178.9(3) . . . . ?
C163 C162 N33 Pd5 177.38(16) . . . . ?
C161 C162 N33 Pd5 -3.9(4) . . . . ?
C163 C164 N34 N33 -2.6(3) . . . . ?
C165 C164 N34 N33 176.3(2) . . . . ?
C163 C164 N34 Pd6 -169.5(2) . . . . ?
C165 C164 N34 Pd6 9.4(4) . . . . ?
C162 N33 N34 C164 1.5(3) . . . . ?
Pd5 N33 N34 C164 -175.99(16) . . . . ?
C162 N33 N34 Pd6 172.18(14) . . . . ?
Pd5 N33 N34 Pd6 -5.3(3) . . . . ?
C173 C172 N35 N36 0.7(2) . . . . ?
C171 C172 N35 N36 177.3(3) . . . . ?
C173 C172 N35 Pd5 -165.27(17) . . . . ?
C171 C172 N35 Pd5 11.3(4) . . . . ?
C172 N35 N36 C174 0.3(2) . . . . ?
Pd5 N35 N36 C174 168.90(13) . . . . ?
C172 N35 N36 Pd6 -165.60(14) . . . . ?
Pd5 N35 N36 Pd6 3.0(3) . . . . ?
C173 C174 N36 N35 -1.1(2) . . . . ?
C175 C174 N36 N35 176.5(2) . . . . ?
C173 C174 N36 Pd6 162.49(15) . . . . ?
C175 C174 N36 Pd6 -19.8(3) . . . . ?
C183 C182 N37 N38 -0.8(2) . . . . ?
C181 C182 N37 N38 176.7(2) . . . . ?
C183 C182 N37 Pd7 -159.80(16) . . . . ?
C181 C182 N37 Pd7 17.7(3) . . . . ?
C183 C184 N38 N37 2.4(3) . . . . ?
C185 C184 N38 N37 -179.8(3) . . . . ?
C183 C184 N38 Pd8 175.07(15) . . . . ?
C185 C184 N38 Pd8 -7.1(4) . . . . ?
C182 N37 N38 C184 -1.0(2) . . . . ?
Pd7 N37 N38 C184 161.32(15) . . . . ?
C182 N37 N38 Pd8 -174.83(13) . . . . ?
Pd7 N37 N38 Pd8 -12.5(3) . . . . ?
C193 C192 N39 N40 -0.9(2) . . . . ?
C191 C192 N39 N40 -176.3(2) . . . . ?
C193 C192 N39 Pd7 170.64(19) . . . . ?
C191 C192 N39 Pd7 -4.8(3) . . . . ?
C193 C194 N40 N39 -2.1(3) . . . . ?
C195 C194 N40 N39 -175.8(3) . . . . ?
C193 C194 N40 Pd8 -166.49(18) . . . . ?
C195 C194 N40 Pd8 19.8(5) . . . . ?
C192 N39 N40 C194 1.8(3) . . . . ?
Pd7 N39 N40 C194 -171.32(17) . . . . ?
C192 N39 N40 Pd8 169.00(15) . . . . ?
Pd7 N39 N40 Pd8 -4.1(3) . . . . ?
C203 C202 N41 N42 0.5(4) . . . . ?
C201 C202 N41 N42 176.6(3) . . . . ?
C203 C202 N41 Pd9 -167.2(2) . . . . ?
C201 C202 N41 Pd9 8.9(5) . . . . ?
C202 N41 N42 C204 1.1(3) . . . . ?
Pd9 N41 N42 C204 171.1(2) . . . . ?
C202 N41 N42 Pd10 -170.3(2) . . . . ?
Pd9 N41 N42 Pd10 -0.3(3) . . . . ?
C203 C204 N42 N41 -2.4(3) . . . . ?
C205 C204 N42 N41 -178.1(3) . . . . ?
C203 C204 N42 Pd10 167.1(2) . . . . ?
C205 C204 N42 Pd10 -8.6(5) . . . . ?
C213 C212 N43 N44 -0.4(3) . . . . ?
C211 C212 N43 N44 177.7(3) . . . . ?
C213 C212 N43 Pd9 173.8(2) . . . . ?
C211 C212 N43 Pd9 -8.2(5) . . . . ?
C213 C214 N44 N43 1.3(3) . . . . ?
C215 C214 N44 N43 173.8(3) . . . . ?
C213 C214 N44 Pd10 -169.6(2) . . . . ?
C215 C214 N44 Pd10 2.9(5) . . . . ?
C212 N43 N44 C214 -0.5(3) . . . . ?
Pd9 N43 N44 C214 -176.1(2) . . . . ?
C212 N43 N44 Pd10 171.9(2) . . . . ?
Pd9 N43 N44 Pd10 -3.7(3) . . . . ?
C223 C222 N45 N46 2.7(4) . . . . ?
C221 C222 N45 N46 179.7(3) . . . . ?
C223 C222 N45 Pd11 -171.5(3) . . . . ?
C221 C222 N45 Pd11 5.5(6) . . . . ?
C222 N45 N46 C224 -2.6(4) . . . . ?
Pd11 N45 N46 C224 173.0(2) . . . . ?
C222 N45 N46 Pd12 -163.8(2) . . . . ?
Pd11 N45 N46 Pd12 11.8(3) . . . . ?
C223 C224 N46 N45 1.5(4) . . . . ?
C225 C224 N46 N45 173.6(3) . . . . ?
C223 C224 N46 Pd12 159.2(2) . . . . ?
C225 C224 N46 Pd12 -28.6(5) . . . . ?
C233 C232 N47 N48 -1.4(4) . . . . ?
C231 C232 N47 N48 -176.7(3) . . . . ?
C233 C232 N47 Pd11 152.8(3) . . . . ?
C231 C232 N47 Pd11 -22.6(6) . . . . ?
C233 C234 N48 N47 -2.4(4) . . . . ?
C235 C234 N48 N47 178.5(3) . . . . ?
C233 C234 N48 Pd12 -173.6(3) . . . . ?
C235 C234 N48 Pd12 7.3(5) . . . . ?
C232 N47 N48 C234 2.3(4) . . . . ?
Pd11 N47 N48 C234 -157.3(2) . . . . ?
C232 N47 N48 Pd12 175.2(2) . . . . ?
Pd11 N47 N48 Pd12 15.6(3) . . . . ?
C128 C127 O1 Fe1 -2.0(4) . . . . ?
C126 C127 O1 Fe1 175.74(16) . . . . ?
C128 C129 O2 Fe1 -4.7(5) . . . . ?
C130 C129 O2 Fe1 169.08(17) . . . . ?
C168 C169 O3 Fe1 0.8(4) . . . . ?
C170 C169 O3 Fe1 166.1(2) . . . . ?
C168 C167 O4 Fe1 38.4(5) . . . . ?
C166 C167 O4 Fe1 -139.8(2) . . . . ?
C198 C197 O5 Fe1 -21.1(4) . . . . ?
C196 C197 O5 Fe1 164.3(2) . . . . ?
C198 C199 O6 Fe1 23.1(3) . . . . ?
C200 C199 O6 Fe1 -159.0(2) . . . . ?
C138 C139 O7 Fe2 11.8(4) . . . . ?
C140 C139 O7 Fe2 -159.3(2) . . . . ?
C138 C137 O8 Fe2 -0.7(4) . . . . ?
C136 C137 O8 Fe2 176.26(19) . . . . ?
C148 C147 O9 Fe2 -3.9(4) . . . . ?
C146 C147 O9 Fe2 163.39(19) . . . . ?
C148 C149 O10 Fe2 14.5(4) . . . . ?
C150 C149 O10 Fe2 -151.2(2) . . . . ?
C208 C209 O11 Fe2 39.2(5) . . . . ?
C210 C209 O11 Fe2 -148.9(2) . . . . ?
C208 C207 O12 Fe2 -23.8(5) . . . . ?
C206 C207 O12 Fe2 153.2(2) . . . . ?
C158 C157 O13 Fe3 23.9(4) . . . . ?
C156 C157 O13 Fe3 -162.97(18) . . . . ?
C158 C159 O14 Fe3 -46.0(3) . . . . ?
C160 C159 O14 Fe3 151.24(19) . . . . ?
C178 C179 O15 Fe3 17.0(3) . . . . ?
C180 C179 O15 Fe3 -158.51(16) . . . . ?
C178 C177 O16 Fe3 -18.9(4) . . . . ?
C176 C177 O16 Fe3 156.1(2) . . . . ?
C238 C239 O17 Fe3 6.9(5) . . . . ?
C240 C239 O17 Fe3 -173.1(2) . . . . ?
C238 C237 O18 Fe3 -16.0(5) . . . . ?
C236 C237 O18 Fe3 175.7(2) . . . . ?
C188 C187 O19 Fe4 -18.4(3) . . . . ?
C186 C187 O19 Fe4 165.24(18) . . . . ?
C188 C189 O20 Fe4 13.7(4) . . . . ?
C190 C189 O20 Fe4 -166.10(19) . . . . ?
C218 C217 O21 Fe4 -18.2(4) . . . . ?
C216 C217 O21 Fe4 151.9(2) . . . . ?
C218 C219 O22 Fe4 13.5(5) . . . . ?
C220 C219 O22 Fe4 -153.9(2) . . . . ?
C228 C227 O23 Fe4 7.2(5) . . . . ?
C226 C227 O23 Fe4 -178.40(19) . . . . ?
C228 C229 O24 Fe4 -23.8(5) . . . . ?
C230 C229 O24 Fe4 153.2(2) . . . . ?
N26 N25 Pd1 N27 -56.56(19) . . . . ?
C122 N25 Pd1 N27 116.5(2) . . . . ?
N26 N25 Pd1 N2 126.28(18) . . . . ?
C122 N25 Pd1 N2 -60.7(2) . . . . ?
N26 N25 Pd1 Pd2 4.15(15) . . . . ?
C122 N25 Pd1 Pd2 177.2(2) . . . . ?
N38 N37 Pd7 N39 -52.5(2) . . . . ?
C182 N37 Pd7 N39 104.5(2) . . . . ?
N38 N37 Pd7 N14 125.44(19) . . . . ?
C182 N37 Pd7 N14 -77.5(2) . . . . ?
N38 N37 Pd7 Pd8 7.26(16) . . . . ?
C182 N37 Pd7 Pd8 164.3(2) . . . . ?
C232 N47 Pd11 N21 81.6(4) . . . . ?
N48 N47 Pd11 N21 -125.6(2) . . . . ?
C232 N47 Pd11 N45 -99.1(4) . . . . ?
N48 N47 Pd11 N45 53.7(2) . . . . ?
C232 N47 Pd11 Pd12 -162.2(4) . . . . ?
N48 N47 Pd11 Pd12 -9.4(2) . . . . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.055



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

data_jxf1_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1524845'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C264 H288 Fe4 N48 O24 Pd12, 12(F6 P),14(C2 H3 N)'
_chemical_formula_sum            'C292 H330 F72 Fe4 N62 O24 P12 Pd12'
_chemical_formula_weight         8331.9785

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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'
F F 0.0230 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3560 1.0510 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0140 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1250 0.1210 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.7270 1.2510 '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                   25.6021(15)
_cell_length_b                   26.9162(12)
_cell_length_c                   36.6641(13)
_cell_angle_alpha                68.991(2)
_cell_angle_beta                 73.112(2)
_cell_angle_gamma                64.351(3)
_cell_volume                     20985.3(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8712
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      30.02

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             8032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.039
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.8001
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchroton radiation'
_diffrn_measurement_device_type  'mar ccd'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            282863
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         0.679
_diffrn_reflns_theta_max         31.260
_diffrn_reflns_theta_full        28.689
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             93208
_reflns_number_gt                77559
_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       marccd
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.05P)²+1.22P] 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         93208
_refine_ls_number_parameters     4198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.953
_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
C1 C 0.29381(8) 1.14602(8) -0.07456(5) 0.0441(3) Uani 1 1 d . . . . .
H1 H 0.3240 1.1210 -0.0600 0.053 Uiso 1 1 calc R U . . .
C2 C 0.30513(8) 1.18508(8) -0.10978(6) 0.0459(3) Uani 1 1 d . . . . .
H2 H 0.3423 1.1871 -0.1186 0.055 Uiso 1 1 calc R U . . .
C3 C 0.25971(8) 1.22130(8) -0.13164(5) 0.0446(3) Uani 1 1 d . . . . .
C4 C 0.20468(8) 1.21827(8) -0.11835(6) 0.0485(4) Uani 1 1 d . . . . .
H4 H 0.1747 1.2418 -0.1333 0.058 Uiso 1 1 calc R U . . .
C5 C 0.19445(8) 1.17980(8) -0.08254(6) 0.0495(4) Uani 1 1 d . . . . .
C6 C 0.14071(8) 1.17056(8) -0.06460(6) 0.0487(4) Uani 1 1 d . . . . .
C7 C 0.08929(9) 1.20819(8) -0.07940(6) 0.0477(4) Uani 1 1 d . . . . .
H7 H 0.0891 1.2410 -0.0998 0.057 Uiso 1 1 calc R U . . .
C8 C 0.03805(8) 1.19681(8) -0.06363(6) 0.0474(4) Uani 1 1 d . . . . .
C9 C 0.03882(8) 1.14798(8) -0.03335(6) 0.0466(3) Uani 1 1 d . . . . .
H9 H 0.0045 1.1405 -0.0228 0.056 Uiso 1 1 calc R U . . .
C10 C 0.08971(8) 1.11023(8) -0.01848(5) 0.0499(4) Uani 1 1 d . . . . .
H10 H 0.0897 1.0771 0.0016 0.060 Uiso 1 1 calc R U . . .
C11 C 0.27359(9) 1.26033(9) -0.17060(6) 0.0481(4) Uani 1 1 d . . . . .
H11A H 0.2432 1.2976 -0.1732 0.072 Uiso 1 1 calc R U . . .
H11B H 0.2761 1.2455 -0.1915 0.072 Uiso 1 1 calc R U . . .
H11C H 0.3104 1.2630 -0.1722 0.072 Uiso 1 1 calc R U . . .
C12 C -0.01608(9) 1.23446(8) -0.08243(6) 0.0490(4) Uani 1 1 d . . . . .
H12A H -0.0135 1.2233 -0.1052 0.074 Uiso 1 1 calc R U . . .
H12B H -0.0192 1.2736 -0.0904 0.074 Uiso 1 1 calc R U . . .
H12C H -0.0501 1.2305 -0.0637 0.074 Uiso 1 1 calc R U . . .
C13 C 0.40289(8) 0.93873(8) -0.07544(5) 0.0452(3) Uani 1 1 d . . . . .
H13 H 0.4068 0.9623 -0.0638 0.054 Uiso 1 1 calc R U . . .
C14 C 0.44770(9) 0.91584(8) -0.10428(5) 0.0501(4) Uani 1 1 d . . . . .
H14 H 0.4818 0.9238 -0.1117 0.060 Uiso 1 1 calc R U . . .
C15 C 0.44113(9) 0.88103(8) -0.12194(6) 0.0524(4) Uani 1 1 d . . . . .
C16 C 0.39041(9) 0.86875(8) -0.11079(6) 0.0504(4) Uani 1 1 d . . . . .
H16 H 0.3861 0.8452 -0.1222 0.061 Uiso 1 1 calc R U . . .
C17 C 0.34587(8) 0.89226(8) -0.08216(5) 0.0451(3) Uani 1 1 d . . . . .
C18 C 0.28966(8) 0.88619(8) -0.06956(5) 0.0454(3) Uani 1 1 d . . . . .
C19 C 0.27028(8) 0.85858(8) -0.08639(6) 0.0458(3) Uani 1 1 d . . . . .
H19 H 0.2953 0.8406 -0.1058 0.055 Uiso 1 1 calc R U . . .
C20 C 0.21333(9) 0.85855(8) -0.07366(6) 0.0468(3) Uani 1 1 d . . . . .
C21 C 0.17548(8) 0.88599(8) -0.04498(6) 0.0454(3) Uani 1 1 d . . . . .
H21 H 0.1375 0.8860 -0.0368 0.055 Uiso 1 1 calc R U . . .
C22 C 0.19450(8) 0.91353(8) -0.02844(5) 0.0460(3) Uani 1 1 d . . . . .
H22 H 0.1690 0.9323 -0.0095 0.055 Uiso 1 1 calc R U . . .
C23 C 0.49176(8) 0.85339(8) -0.15054(5) 0.0463(3) Uani 1 1 d . . . . .
H23A H 0.5202 0.8207 -0.1361 0.070 Uiso 1 1 calc R U . . .
H23B H 0.5096 0.8804 -0.1675 0.070 Uiso 1 1 calc R U . . .
H23C H 0.4777 0.8414 -0.1663 0.070 Uiso 1 1 calc R U . . .
C24 C 0.19488(8) 0.82449(8) -0.08812(6) 0.0465(3) Uani 1 1 d . . . . .
H24A H 0.1547 0.8293 -0.0770 0.070 Uiso 1 1 calc R U . . .
H24B H 0.2192 0.7848 -0.0802 0.070 Uiso 1 1 calc R U . . .
H24C H 0.1988 0.8374 -0.1165 0.070 Uiso 1 1 calc R U . . .
C25 C 0.60036(8) 0.98100(8) 0.39558(6) 0.0486(4) Uani 1 1 d . . . . .
H25 H 0.5703 0.9676 0.4010 0.058 Uiso 1 1 calc R U . . .
C26 C 0.60606(8) 1.00372(8) 0.42368(5) 0.0459(3) Uani 1 1 d . . . . .
H26 H 0.5818 1.0037 0.4481 0.055 Uiso 1 1 calc R U . . .
C27 C 0.64993(8) 1.02547(8) 0.41176(6) 0.0466(3) Uani 1 1 d . . . . .
C28 C 0.69109(8) 1.01633(8) 0.37724(6) 0.0461(3) Uani 1 1 d . . . . .
H28 H 0.7236 1.0265 0.3713 0.055 Uiso 1 1 calc R U . . .
C29 C 0.68457(8) 0.99413(8) 0.35368(5) 0.0440(3) Uani 1 1 d . . . . .
C30 C 0.72510(8) 0.98823(8) 0.31656(5) 0.0463(3) Uani 1 1 d . . . . .
C31 C 0.77720(9) 0.99951(8) 0.30305(6) 0.0479(4) Uani 1 1 d . . . . .
H31 H 0.7859 1.0180 0.3163 0.058 Uiso 1 1 calc R U . . .
C32 C 0.81536(8) 0.98367(8) 0.27073(6) 0.0467(3) Uani 1 1 d . . . . .
C33 C 0.79954(8) 0.96005(8) 0.24963(6) 0.0459(3) Uani 1 1 d . . . . .
H33 H 0.8247 0.9502 0.2272 0.055 Uiso 1 1 calc R U . . .
C34 C 0.74734(8) 0.95087(8) 0.26117(5) 0.0456(3) Uani 1 1 d . . . . .
H34 H 0.7374 0.9351 0.2466 0.055 Uiso 1 1 calc R U . . .
C35 C 0.65762(8) 1.04972(8) 0.44008(6) 0.0468(3) Uani 1 1 d . . . . .
H35A H 0.6204 1.0762 0.4490 0.070 Uiso 1 1 calc R U . . .
H35B H 0.6846 1.0692 0.4270 0.070 Uiso 1 1 calc R U . . .
H35C H 0.6728 1.0192 0.4624 0.070 Uiso 1 1 calc R U . . .
C36 C 0.87107(8) 0.99608(8) 0.25678(5) 0.0459(3) Uani 1 1 d . . . . .
H36A H 0.8933 0.9811 0.2345 0.069 Uiso 1 1 calc R U . . .
H36B H 0.8939 0.9784 0.2778 0.069 Uiso 1 1 calc R U . . .
H36C H 0.8614 1.0367 0.2491 0.069 Uiso 1 1 calc R U . . .
C37 C 0.60138(8) 0.78901(8) 0.42775(5) 0.0469(4) Uani 1 1 d . . . . .
H37 H 0.5734 0.8256 0.4268 0.056 Uiso 1 1 calc R U . . .
C38 C 0.61109(8) 0.74803(8) 0.46420(6) 0.0504(4) Uani 1 1 d . . . . .
H38 H 0.5885 0.7567 0.4876 0.060 Uiso 1 1 calc R U . . .
C39 C 0.65499(8) 0.69413(8) 0.46498(6) 0.0460(3) Uani 1 1 d . . . . .
C40 C 0.68643(8) 0.68005(8) 0.43081(6) 0.0455(3) Uani 1 1 d . . . . .
H40 H 0.7145 0.6435 0.4316 0.055 Uiso 1 1 calc R U . . .
C41 C 0.67626(8) 0.72085(8) 0.39455(5) 0.0441(3) Uani 1 1 d . . . . .
C42 C 0.70913(8) 0.71384(8) 0.35745(5) 0.0433(3) Uani 1 1 d . . . . .
C43 C 0.75371(8) 0.66375(8) 0.35214(6) 0.0510(4) Uani 1 1 d . . . . .
H43 H 0.7619 0.6315 0.3736 0.061 Uiso 1 1 calc R U . . .
C44 C 0.78722(9) 0.66106(8) 0.31426(6) 0.0502(4) Uani 1 1 d . . . . .
C45 C 0.77440(8) 0.70981(8) 0.28183(5) 0.0462(3) Uani 1 1 d . . . . .
H45 H 0.7970 0.7087 0.2570 0.055 Uiso 1 1 calc R U . . .
C46 C 0.72810(8) 0.75919(8) 0.28720(5) 0.0448(3) Uani 1 1 d . . . . .
H46 H 0.7187 0.7909 0.2656 0.054 Uiso 1 1 calc R U . . .
C47 C 0.66777(9) 0.65200(9) 0.50512(6) 0.0534(4) Uani 1 1 d . . . . .
H47A H 0.6667 0.6163 0.5062 0.080 Uiso 1 1 calc R U . . .
H47B H 0.6387 0.6672 0.5257 0.080 Uiso 1 1 calc R U . . .
H47C H 0.7059 0.6460 0.5087 0.080 Uiso 1 1 calc R U . . .
C48 C 0.84308(10) 0.61095(10) 0.30920(6) 0.0589(5) Uani 1 1 d . . . . .
H48A H 0.8433 0.5979 0.2880 0.088 Uiso 1 1 calc R U . . .
H48B H 0.8457 0.5806 0.3333 0.088 Uiso 1 1 calc R U . . .
H48C H 0.8760 0.6224 0.3031 0.088 Uiso 1 1 calc R U . . .
C49 C 0.37272(8) 0.54136(8) 0.61667(5) 0.0439(3) Uani 1 1 d . . . . .
H49 H 0.4003 0.5435 0.5937 0.053 Uiso 1 1 calc R U . . .
C50 C 0.36463(8) 0.48950(8) 0.63725(5) 0.0478(4) Uani 1 1 d . . . . .
H50 H 0.3863 0.4576 0.6275 0.057 Uiso 1 1 calc R U . . .
C51 C 0.32458(8) 0.48551(8) 0.67195(6) 0.0455(3) Uani 1 1 d . . . . .
C52 C 0.29123(8) 0.53379(8) 0.68635(5) 0.0461(3) Uani 1 1 d . . . . .
H52 H 0.2641 0.5315 0.7095 0.055 Uiso 1 1 calc R U . . .
C53 C 0.29940(8) 0.58671(8) 0.66487(5) 0.0451(3) Uani 1 1 d . . . . .
C54 C 0.26858(8) 0.63917(8) 0.67630(6) 0.0498(4) Uani 1 1 d . . . . .
C55 C 0.23094(9) 0.64469(8) 0.71184(6) 0.0475(4) Uani 1 1 d . . . . .
H55 H 0.2215 0.6136 0.7290 0.057 Uiso 1 1 calc R U . . .
C56 C 0.20734(8) 0.69593(8) 0.72196(5) 0.0458(3) Uani 1 1 d . . . . .
C57 C 0.21910(8) 0.74408(8) 0.69535(5) 0.0456(3) Uani 1 1 d . . . . .
H57 H 0.2027 0.7789 0.7016 0.055 Uiso 1 1 calc R U . . .
C58 C 0.25631(8) 0.73834(8) 0.65896(6) 0.0505(4) Uani 1 1 d . . . . .
H58 H 0.2648 0.7696 0.6411 0.061 Uiso 1 1 calc R U . . .
C59 C 0.31559(8) 0.43001(8) 0.69376(6) 0.0514(4) Uani 1 1 d . . . . .
H59A H 0.3260 0.4077 0.6756 0.077 Uiso 1 1 calc R U . . .
H59B H 0.2751 0.4378 0.7056 0.077 Uiso 1 1 calc R U . . .
H59C H 0.3399 0.4091 0.7140 0.077 Uiso 1 1 calc R U . . .
C60 C 0.16558(9) 0.70150(8) 0.75996(5) 0.0463(3) Uani 1 1 d . . . . .
H60A H 0.1874 0.6881 0.7811 0.070 Uiso 1 1 calc R U . . .
H60B H 0.1421 0.6790 0.7655 0.070 Uiso 1 1 calc R U . . .
H60C H 0.1405 0.7409 0.7575 0.070 Uiso 1 1 calc R U . . .
C61 C 0.42358(8) 0.79844(8) 0.61485(6) 0.0462(3) Uani 1 1 d . . . . .
H61 H 0.3908 0.8180 0.6022 0.055 Uiso 1 1 calc R U . . .
C62 C 0.43436(8) 0.82358(8) 0.63807(5) 0.0452(3) Uani 1 1 d . . . . .
H62 H 0.4089 0.8597 0.6408 0.054 Uiso 1 1 calc R U . . .
C63 C 0.48291(8) 0.79435(8) 0.65680(5) 0.0447(3) Uani 1 1 d . . . . .
C64 C 0.52210(9) 0.73988(8) 0.65274(6) 0.0468(3) Uani 1 1 d . . . . .
H64 H 0.5552 0.7205 0.6651 0.056 Uiso 1 1 calc R U . . .
C65 C 0.51033(8) 0.71542(8) 0.62982(5) 0.0440(3) Uani 1 1 d . . . . .
C66 C 0.54597(8) 0.65855(8) 0.62475(6) 0.0458(3) Uani 1 1 d . . . . .
C67 C 0.59155(9) 0.62102(8) 0.64502(6) 0.0465(3) Uani 1 1 d . . . . .
H67 H 0.6032 0.6329 0.6612 0.056 Uiso 1 1 calc R U . . .
C68 C 0.62068(8) 0.56490(8) 0.64148(6) 0.0468(3) Uani 1 1 d . . . . .
C69 C 0.60414(8) 0.54772(8) 0.61719(6) 0.0465(3) Uani 1 1 d . . . . .
H69 H 0.6239 0.5107 0.6144 0.056 Uiso 1 1 calc R U . . .
C70 C 0.55661(8) 0.58651(8) 0.59620(5) 0.0432(3) Uani 1 1 d . . . . .
H70 H 0.5449 0.5749 0.5799 0.052 Uiso 1 1 calc R U . . .
C71 C 0.49785(8) 0.82352(8) 0.67847(5) 0.0455(3) Uani 1 1 d . . . . .
H71A H 0.5308 0.8339 0.6631 0.068 Uiso 1 1 calc R U . . .
H71B H 0.5076 0.7979 0.7037 0.068 Uiso 1 1 calc R U . . .
H71C H 0.4647 0.8573 0.6823 0.068 Uiso 1 1 calc R U . . .
C72 C 0.66580(9) 0.52156(9) 0.66767(6) 0.0544(5) Uani 1 1 d . . . . .
H72A H 0.6602 0.4857 0.6772 0.082 Uiso 1 1 calc R U . . .
H72B H 0.6613 0.5351 0.6897 0.082 Uiso 1 1 calc R U . . .
H72C H 0.7045 0.5164 0.6527 0.082 Uiso 1 1 calc R U . . .
C73 C -0.00595(9) 0.85574(9) 0.45057(6) 0.0535(4) Uani 1 1 d . . . . .
H73 H -0.0088 0.8520 0.4270 0.064 Uiso 1 1 calc R U . . .
C74 C -0.04367(8) 0.90428(8) 0.46297(6) 0.0466(3) Uani 1 1 d . . . . .
H74 H -0.0722 0.9328 0.4481 0.056 Uiso 1 1 calc R U . . .
C75 C -0.03811(8) 0.90975(8) 0.49878(5) 0.0475(4) Uani 1 1 d . . . . .
C76 C 0.00407(8) 0.86683(8) 0.52123(5) 0.0470(4) Uani 1 1 d . . . . .
H76 H 0.0075 0.8703 0.5447 0.056 Uiso 1 1 calc R U . . .
C77 C 0.04125(9) 0.81845(9) 0.50800(6) 0.0516(4) Uani 1 1 d . . . . .
C78 C 0.08605(7) 0.77331(8) 0.53060(5) 0.0453(3) Uani 1 1 d . . . . .
C79 C 0.09250(8) 0.76740(8) 0.56809(5) 0.0462(4) Uani 1 1 d . . . . .
H79 H 0.0693 0.7963 0.5806 0.055 Uiso 1 1 calc R U . . .
C80 C 0.13504(8) 0.71672(8) 0.58747(5) 0.0456(3) Uani 1 1 d . . . . .
C81 C 0.16953(8) 0.67381(8) 0.56814(5) 0.0445(3) Uani 1 1 d . . . . .
H81 H 0.1975 0.6405 0.5805 0.053 Uiso 1 1 calc R U . . .
C82 C 0.16163(8) 0.68139(8) 0.52987(5) 0.0443(3) Uani 1 1 d . . . . .
H82 H 0.1844 0.6530 0.5168 0.053 Uiso 1 1 calc R U . . .
C83 C -0.07873(8) 0.96356(8) 0.51179(6) 0.0475(3) Uani 1 1 d . . . . .
H83A H -0.0655 0.9645 0.5334 0.071 Uiso 1 1 calc R U . . .
H83B H -0.1179 0.9635 0.5202 0.071 Uiso 1 1 calc R U . . .
H83C H -0.0785 0.9966 0.4900 0.071 Uiso 1 1 calc R U . . .
C84 C 0.14233(8) 0.70834(8) 0.62899(5) 0.0465(3) Uani 1 1 d . . . . .
H84A H 0.1496 0.7400 0.6298 0.070 Uiso 1 1 calc R U . . .
H84B H 0.1748 0.6735 0.6366 0.070 Uiso 1 1 calc R U . . .
H84C H 0.1071 0.7062 0.6470 0.070 Uiso 1 1 calc R U . . .
C85 C -0.05424(8) 0.69669(8) 0.44042(6) 0.0471(3) Uani 1 1 d . . . . .
H85 H -0.0451 0.7260 0.4203 0.056 Uiso 1 1 calc R U . . .
C86 C -0.11250(9) 0.69886(9) 0.45083(6) 0.0488(4) Uani 1 1 d . . . . .
H86 H -0.1420 0.7292 0.4377 0.059 Uiso 1 1 calc R U . . .
C87 C -0.12487(9) 0.65460(9) 0.48119(6) 0.0502(4) Uani 1 1 d . . . . .
C88 C -0.08085(9) 0.60861(9) 0.50106(6) 0.0488(4) Uani 1 1 d . . . . .
H88 H -0.0902 0.5793 0.5211 0.059 Uiso 1 1 calc R U . . .
C89 C -0.02289(8) 0.60608(8) 0.49115(5) 0.0439(3) Uani 1 1 d . . . . .
C90 C 0.02770(8) 0.55694(8) 0.50752(6) 0.0462(3) Uani 1 1 d . . . . .
C91 C 0.02934(10) 0.50731(10) 0.53849(6) 0.0561(5) Uani 1 1 d . . . . .
H91 H -0.0048 0.4996 0.5497 0.067 Uiso 1 1 calc R U . . .
C92 C 0.08071(9) 0.47011(8) 0.55235(5) 0.0472(4) Uani 1 1 d . . . . .
C93 C 0.13221(9) 0.48123(8) 0.53620(6) 0.0482(4) Uani 1 1 d . . . . .
H93 H 0.1670 0.4558 0.5457 0.058 Uiso 1 1 calc R U . . .
C94 C 0.13123(9) 0.53114(8) 0.50545(6) 0.0484(4) Uani 1 1 d . . . . .
H94 H 0.1653 0.5392 0.4946 0.058 Uiso 1 1 calc R U . . .
C95 C -0.18900(9) 0.65998(9) 0.49577(6) 0.0493(4) Uani 1 1 d . . . . .
H95A H -0.2143 0.6987 0.4855 0.074 Uiso 1 1 calc R U . . .
H95B H -0.1966 0.6501 0.5242 0.074 Uiso 1 1 calc R U . . .
H95C H -0.1964 0.6346 0.4868 0.074 Uiso 1 1 calc R U . . .
C96 C 0.08229(9) 0.41772(9) 0.58709(6) 0.0508(4) Uani 1 1 d . . . . .
H96A H 0.0565 0.4295 0.6099 0.076 Uiso 1 1 calc R U . . .
H96B H 0.1216 0.3970 0.5928 0.076 Uiso 1 1 calc R U . . .
H96C H 0.0697 0.3936 0.5805 0.076 Uiso 1 1 calc R U . . .
C97 C -0.03068(8) 1.26403(8) 0.17747(6) 0.0469(3) Uani 1 1 d . . . . .
H97 H -0.0143 1.2243 0.1829 0.056 Uiso 1 1 calc R U . . .
C98 C -0.07350(9) 1.29516(9) 0.15258(6) 0.0533(4) Uani 1 1 d . . . . .
H98 H -0.0845 1.2766 0.1408 0.064 Uiso 1 1 calc R U . . .
C99 C -0.09881(9) 1.35369(9) 0.14601(6) 0.0518(4) Uani 1 1 d . . . . .
C100 C -0.08078(8) 1.38209(9) 0.16178(6) 0.0511(4) Uani 1 1 d . . . . .
H100 H -0.0971 1.4218 0.1560 0.061 Uiso 1 1 calc R U . . .
C101 C -0.03723(8) 1.35040(8) 0.18679(6) 0.0471(3) Uani 1 1 d . . . . .
C102 C -0.01536(8) 1.37703(8) 0.20530(6) 0.0474(4) Uani 1 1 d . . . . .
C103 C -0.02824(9) 1.43547(8) 0.19641(6) 0.0506(4) Uani 1 1 d . . . . .
H103 H -0.0502 1.4608 0.1765 0.061 Uiso 1 1 calc R U . . .
C104 C -0.00845(9) 1.45564(9) 0.21710(6) 0.0517(4) Uani 1 1 d . . . . .
C105 C 0.02567(9) 1.41729(9) 0.24672(6) 0.0497(4) Uani 1 1 d . . . . .
H105 H 0.0398 1.4308 0.2604 0.060 Uiso 1 1 calc R U . . .
C106 C 0.03813(8) 1.35945(9) 0.25541(6) 0.0487(4) Uani 1 1 d . . . . .
H106 H 0.0599 1.3342 0.2755 0.058 Uiso 1 1 calc R U . . .
C107 C -0.14698(8) 1.38742(9) 0.12129(6) 0.0501(4) Uani 1 1 d . . . . .
H10A H -0.1303 1.3919 0.0938 0.075 Uiso 1 1 calc R U . . .
H10B H -0.1682 1.4244 0.1261 0.075 Uiso 1 1 calc R U . . .
H10C H -0.1733 1.3675 0.1282 0.075 Uiso 1 1 calc R U . . .
C108 C -0.02412(9) 1.51889(9) 0.20848(6) 0.0523(4) Uani 1 1 d . . . . .
H10D H 0.0035 1.5307 0.1868 0.079 Uiso 1 1 calc R U . . .
H10E H -0.0230 1.5274 0.2315 0.079 Uiso 1 1 calc R U . . .
H10F H -0.0629 1.5390 0.2017 0.079 Uiso 1 1 calc R U . . .
C109 C 0.16065(8) 1.19747(8) 0.11833(6) 0.0455(3) Uani 1 1 d . . . . .
H109 H 0.1317 1.1820 0.1308 0.055 Uiso 1 1 calc R U . . .
C110 C 0.17503(8) 1.21117(8) 0.07733(6) 0.0465(3) Uani 1 1 d . . . . .
H110 H 0.1558 1.2047 0.0625 0.056 Uiso 1 1 calc R U . . .
C111 C 0.21819(8) 1.23459(8) 0.05838(6) 0.0466(3) Uani 1 1 d . . . . .
C112 C 0.24643(8) 1.24438(8) 0.08087(6) 0.0466(4) Uani 1 1 d . . . . .
H112 H 0.2751 1.2601 0.0684 0.056 Uiso 1 1 calc R U . . .
C113 C 0.23188(8) 1.23072(8) 0.12171(6) 0.0463(3) Uani 1 1 d . . . . .
C114 C 0.25193(8) 1.24684(7) 0.14675(5) 0.0450(3) Uani 1 1 d . . . . .
C115 C 0.29215(8) 1.27364(8) 0.13574(6) 0.0464(3) Uani 1 1 d . . . . .
H115 H 0.3106 1.2812 0.1096 0.056 Uiso 1 1 calc R U . . .
C116 C 0.30501(8) 1.28921(8) 0.16326(6) 0.0466(3) Uani 1 1 d . . . . .
C117 C 0.27626(9) 1.27814(8) 0.20287(6) 0.0508(4) Uani 1 1 d . . . . .
H117 H 0.2840 1.2888 0.2216 0.061 Uiso 1 1 calc R U . . .
C118 C 0.23665(8) 1.25135(8) 0.21341(5) 0.0463(3) Uani 1 1 d . . . . .
H118 H 0.2178 1.2438 0.2395 0.056 Uiso 1 1 calc R U . . .
C119 C 0.23386(8) 1.24926(8) 0.01410(6) 0.0466(3) Uani 1 1 d . . . . .
H11D H 0.2133 1.2364 0.0035 0.070 Uiso 1 1 calc R U . . .
H11E H 0.2754 1.2308 0.0068 0.070 Uiso 1 1 calc R U . . .
H11F H 0.2229 1.2900 0.0036 0.070 Uiso 1 1 calc R U . . .
C120 C 0.34971(9) 1.31692(9) 0.15155(6) 0.0482(4) Uani 1 1 d . . . . .
H12D H 0.3678 1.3179 0.1245 0.072 Uiso 1 1 calc R U . . .
H12E H 0.3791 1.2953 0.1684 0.072 Uiso 1 1 calc R U . . .
H12F H 0.3306 1.3553 0.1542 0.072 Uiso 1 1 calc R U . . .
C121 C 0.44957(8) 0.70524(8) 0.06108(5) 0.0448(3) Uani 1 1 d . . . . .
H121 H 0.4761 0.7181 0.0641 0.054 Uiso 1 1 calc R U . . .
C122 C 0.42397(8) 0.72962(8) 0.02664(5) 0.0467(3) Uani 1 1 d . . . . .
H122 H 0.4340 0.7585 0.0066 0.056 Uiso 1 1 calc R U . . .
C123 C 0.38410(9) 0.71117(8) 0.02221(5) 0.0465(3) Uani 1 1 d . . . . .
C124 C 0.36919(8) 0.66754(8) 0.05239(6) 0.0466(3) Uani 1 1 d . . . . .
H124 H 0.3422 0.6550 0.0497 0.056 Uiso 1 1 calc R U . . .
C125 C 0.39482(8) 0.64311(8) 0.08625(5) 0.0449(3) Uani 1 1 d . . . . .
C126 C 0.38470(8) 0.59613(9) 0.12004(5) 0.0472(4) Uani 1 1 d . . . . .
C127 C 0.34722(9) 0.56959(8) 0.12301(6) 0.0482(4) Uani 1 1 d . . . . .
H127 H 0.3235 0.5834 0.1038 0.058 Uiso 1 1 calc R U . . .
C128 C 0.34497(9) 0.52264(9) 0.15440(6) 0.0482(4) Uani 1 1 d . . . . .
C129 C 0.37998(9) 0.50189(8) 0.18328(6) 0.0486(4) Uani 1 1 d . . . . .
H129 H 0.3783 0.4703 0.2044 0.058 Uiso 1 1 calc R U . . .
C130 C 0.41733(9) 0.52833(8) 0.18053(5) 0.0463(3) Uani 1 1 d . . . . .
H130 H 0.4408 0.5145 0.1998 0.056 Uiso 1 1 calc R U . . .
C131 C 0.35462(9) 0.73965(8) -0.01395(6) 0.0477(3) Uani 1 1 d . . . . .
H13A H 0.3263 0.7769 -0.0125 0.071 Uiso 1 1 calc R U . . .
H13B H 0.3353 0.7169 -0.0152 0.071 Uiso 1 1 calc R U . . .
H13C H 0.3835 0.7433 -0.0372 0.071 Uiso 1 1 calc R U . . .
C132 C 0.29978(9) 0.49685(9) 0.15922(6) 0.0504(4) Uani 1 1 d . . . . .
H13D H 0.2760 0.5190 0.1387 0.076 Uiso 1 1 calc R U . . .
H13E H 0.2753 0.4972 0.1846 0.076 Uiso 1 1 calc R U . . .
H13F H 0.3197 0.4581 0.1573 0.076 Uiso 1 1 calc R U . . .
C133 C 0.66424(9) 0.62500(8) 0.05420(6) 0.0482(4) Uani 1 1 d . . . . .
H133 H 0.6450 0.6577 0.0633 0.058 Uiso 1 1 calc R U . . .
C134 C 0.69122(8) 0.62934(9) 0.01453(6) 0.0522(4) Uani 1 1 d . . . . .
H134 H 0.6894 0.6648 -0.0030 0.063 Uiso 1 1 calc R U . . .
C135 C 0.72065(9) 0.58002(9) 0.00178(6) 0.0522(4) Uani 1 1 d . . . . .
C136 C 0.72299(9) 0.52693(9) 0.02788(6) 0.0510(4) Uani 1 1 d . . . . .
H136 H 0.7429 0.4939 0.0193 0.061 Uiso 1 1 calc R U . . .
C137 C 0.69514(8) 0.52386(8) 0.06699(5) 0.0470(4) Uani 1 1 d . . . . .
C138 C 0.68994(8) 0.47423(8) 0.09682(5) 0.0458(3) Uani 1 1 d . . . . .
C139 C 0.71936(8) 0.42026(8) 0.09102(5) 0.0458(3) Uani 1 1 d . . . . .
H139 H 0.7453 0.4150 0.0678 0.055 Uiso 1 1 calc R U . . .
C140 C 0.70966(9) 0.37348(8) 0.12056(6) 0.0468(3) Uani 1 1 d . . . . .
C141 C 0.67030(9) 0.38057(8) 0.15559(6) 0.0476(4) Uani 1 1 d . . . . .
H141 H 0.6637 0.3494 0.1750 0.057 Uiso 1 1 calc R U . . .
C142 C 0.64119(8) 0.43564(8) 0.16075(5) 0.0456(3) Uani 1 1 d . . . . .
H142 H 0.6154 0.4411 0.1840 0.055 Uiso 1 1 calc R U . . .
C143 C 0.74316(10) 0.58550(9) -0.04168(6) 0.0589(5) Uani 1 1 d . . . . .
H14A H 0.7813 0.5877 -0.0480 0.088 Uiso 1 1 calc R U . . .
H14B H 0.7168 0.6196 -0.0568 0.088 Uiso 1 1 calc R U . . .
H14C H 0.7457 0.5527 -0.0480 0.088 Uiso 1 1 calc R U . . .
C144 C 0.73557(9) 0.31514(8) 0.11229(6) 0.0481(4) Uani 1 1 d . . . . .
H14D H 0.7239 0.2880 0.1349 0.072 Uiso 1 1 calc R U . . .
H14E H 0.7776 0.3026 0.1069 0.072 Uiso 1 1 calc R U . . .
H14F H 0.7215 0.3180 0.0898 0.072 Uiso 1 1 calc R U . . .
C145 C 0.06598(8) 0.92006(8) 0.10337(5) 0.0476(3) Uani 1 1 d . . . . .
H14G H 0.0401 0.8993 0.1157 0.071 Uiso 1 1 calc R U . . .
H14H H 0.0975 0.9007 0.0856 0.071 Uiso 1 1 calc R U . . .
H14I H 0.0446 0.9580 0.0889 0.071 Uiso 1 1 calc R U . . .
C146 C 0.09082(8) 0.92342(8) 0.13487(5) 0.0447(3) Uani 1 1 d . . . . .
C147 C 0.13579(8) 0.94421(8) 0.12414(5) 0.0445(3) Uani 1 1 d . . . . .
C148 C 0.16145(8) 0.94119(8) 0.15553(5) 0.0460(3) Uani 1 1 d . . . . .
C149 C 0.21946(8) 0.94918(8) 0.14375(5) 0.0462(3) Uani 1 1 d . . . . .
H14J H 0.2132 0.9888 0.1309 0.069 Uiso 1 1 calc R U . . .
H14K H 0.2453 0.9265 0.1259 0.069 Uiso 1 1 calc R U . . .
H14L H 0.2368 0.9373 0.1669 0.069 Uiso 1 1 calc R U . . .
C150 C 0.12238(8) 1.07040(8) 0.07706(6) 0.0468(3) Uani 1 1 d . . . . .
H15A H 0.1397 1.0990 0.0665 0.070 Uiso 1 1 calc R U . . .
H15B H 0.1207 1.0571 0.1053 0.070 Uiso 1 1 calc R U . . .
H15C H 0.0834 1.0866 0.0708 0.070 Uiso 1 1 calc R U . . .
C151 C 0.15988(8) 1.01996(8) 0.05877(5) 0.0458(3) Uani 1 1 d . . . . .
C152 C 0.15845(8) 0.96456(8) 0.08503(5) 0.0448(3) Uani 1 1 d . . . . .
C153 C 0.20389(8) 0.93330(8) 0.05665(5) 0.0447(3) Uani 1 1 d . . . . .
C154 C 0.22411(9) 0.86905(8) 0.06661(5) 0.0462(3) Uani 1 1 d . . . . .
H15D H 0.2335 0.8577 0.0428 0.069 Uiso 1 1 calc R U . . .
H15E H 0.1934 0.8568 0.0843 0.069 Uiso 1 1 calc R U . . .
H15F H 0.2583 0.8517 0.0791 0.069 Uiso 1 1 calc R U . . .
C155 C 0.30491(8) 1.10117(8) 0.03416(5) 0.0452(3) Uani 1 1 d . . . . .
H15G H 0.3235 1.1255 0.0140 0.068 Uiso 1 1 calc R U . . .
H15H H 0.3143 1.0950 0.0593 0.068 Uiso 1 1 calc R U . . .
H15I H 0.2631 1.1191 0.0350 0.068 Uiso 1 1 calc R U . . .
C156 C 0.32639(8) 1.04509(8) 0.02499(5) 0.0443(3) Uani 1 1 d . . . . .
C157 C 0.37255(8) 0.99646(8) 0.03770(5) 0.0443(3) Uani 1 1 d . . . . .
C158 C 0.36844(8) 0.95649(8) 0.02084(5) 0.0442(3) Uani 1 1 d . . . . .
C159 C 0.40879(8) 0.89545(8) 0.02658(5) 0.0453(3) Uani 1 1 d . . . . .
H15J H 0.3865 0.8712 0.0393 0.068 Uiso 1 1 calc R U . . .
H15K H 0.4366 0.8871 0.0428 0.068 Uiso 1 1 calc R U . . .
H15L H 0.4293 0.8887 0.0013 0.068 Uiso 1 1 calc R U . . .
C160 C 0.35783(8) 0.92587(8) 0.11630(5) 0.0450(3) Uani 1 1 d . . . . .
H16A H 0.3709 0.8864 0.1170 0.067 Uiso 1 1 calc R U . . .
H16B H 0.3302 0.9488 0.0982 0.067 Uiso 1 1 calc R U . . .
H16C H 0.3393 0.9306 0.1423 0.067 Uiso 1 1 calc R U . . .
C161 C 0.40901(8) 0.94417(8) 0.10304(6) 0.0452(3) Uani 1 1 d . . . . .
C162 C 0.41496(8) 0.98198(8) 0.06435(5) 0.0436(3) Uani 1 1 d . . . . .
C163 C 0.45544(8) 1.00998(8) 0.05302(5) 0.0445(3) Uani 1 1 d . . . . .
C164 C 0.45599(8) 1.05834(8) 0.01770(5) 0.0442(3) Uani 1 1 d . . . . .
H16D H 0.4310 1.0936 0.0244 0.066 Uiso 1 1 calc R U . . .
H16E H 0.4419 1.0552 -0.0027 0.066 Uiso 1 1 calc R U . . .
H16F H 0.4953 1.0577 0.0084 0.066 Uiso 1 1 calc R U . . .
C165 C 0.47198(8) 0.98470(8) 0.22409(5) 0.0441(3) Uani 1 1 d . . . . .
H16G H 0.4827 0.9548 0.2477 0.066 Uiso 1 1 calc R U . . .
H16H H 0.4321 0.9933 0.2224 0.066 Uiso 1 1 calc R U . . .
H16I H 0.4757 1.0183 0.2248 0.066 Uiso 1 1 calc R U . . .
C166 C 0.51191(8) 0.96554(8) 0.18861(5) 0.0456(3) Uani 1 1 d . . . . .
C167 C 0.57514(8) 0.94260(8) 0.18530(5) 0.0459(3) Uani 1 1 d . . . . .
C168 C 0.60796(8) 0.93777(8) 0.15081(5) 0.0439(3) Uani 1 1 d . . . . .
C169 C 0.67258(8) 0.92894(8) 0.14212(5) 0.0442(3) Uani 1 1 d . . . . .
H16J H 0.6774 0.9584 0.1482 0.066 Uiso 1 1 calc R U . . .
H16K H 0.6872 0.9306 0.1146 0.066 Uiso 1 1 calc R U . . .
H16L H 0.6940 0.8922 0.1580 0.066 Uiso 1 1 calc R U . . .
C170 C 0.58741(8) 0.82959(8) 0.25328(5) 0.0460(3) Uani 1 1 d . . . . .
H17A H 0.5531 0.8299 0.2729 0.069 Uiso 1 1 calc R U . . .
H17B H 0.6192 0.7939 0.2606 0.069 Uiso 1 1 calc R U . . .
H17C H 0.5792 0.8340 0.2281 0.069 Uiso 1 1 calc R U . . .
C171 C 0.60420(8) 0.87787(8) 0.25051(6) 0.0455(3) Uani 1 1 d . . . . .
C172 C 0.59901(8) 0.92694(8) 0.22232(5) 0.0451(3) Uani 1 1 d . . . . .
C173 C 0.61408(8) 0.95881(8) 0.23687(5) 0.0450(3) Uani 1 1 d . . . . .
C174 C 0.61421(8) 1.01898(8) 0.21651(5) 0.0450(3) Uani 1 1 d . . . . .
H17D H 0.5958 1.0417 0.2350 0.067 Uiso 1 1 calc R U . . .
H17E H 0.5929 1.0360 0.1947 0.067 Uiso 1 1 calc R U . . .
H17F H 0.6539 1.0172 0.2070 0.067 Uiso 1 1 calc R U . . .
C175 C 0.48685(8) 1.04685(8) 0.33815(5) 0.0455(3) Uani 1 1 d . . . . .
H17G H 0.5202 1.0562 0.3224 0.068 Uiso 1 1 calc R U . . .
H17H H 0.4743 1.0605 0.3613 0.068 Uiso 1 1 calc R U . . .
H17I H 0.4555 1.0646 0.3229 0.068 Uiso 1 1 calc R U . . .
C176 C 0.50352(8) 0.98283(8) 0.35047(5) 0.0448(3) Uani 1 1 d . . . . .
C177 C 0.46275(8) 0.95175(8) 0.36863(5) 0.0454(3) Uani 1 1 d . . . . .
C178 C 0.49609(8) 0.89716(8) 0.37077(5) 0.0443(3) Uani 1 1 d . . . . .
C179 C 0.47396(8) 0.84906(8) 0.38320(5) 0.0458(3) Uani 1 1 d . . . . .
H17J H 0.4746 0.8396 0.3602 0.069 Uiso 1 1 calc R U . . .
H17K H 0.4345 0.8608 0.3972 0.069 Uiso 1 1 calc R U . . .
H17L H 0.4987 0.8162 0.4002 0.069 Uiso 1 1 calc R U . . .
C180 C 0.37849(9) 0.99273(8) 0.31791(6) 0.0503(4) Uani 1 1 d . . . . .
H18A H 0.3982 0.9532 0.3178 0.075 Uiso 1 1 calc R U . . .
H18B H 0.4051 1.0126 0.3046 0.075 Uiso 1 1 calc R U . . .
H18C H 0.3453 1.0098 0.3044 0.075 Uiso 1 1 calc R U . . .
C181 C 0.35793(8) 0.99685(8) 0.36012(6) 0.0483(4) Uani 1 1 d . . . . .
C182 C 0.39891(8) 0.97790(8) 0.38346(6) 0.0471(4) Uani 1 1 d . . . . .
C183 C 0.38030(8) 0.98994(8) 0.42288(6) 0.0465(4) Uani 1 1 d . . . . .
C184 C 0.42457(8) 0.98587(8) 0.44379(6) 0.0476(3) Uani 1 1 d . . . . .
H18D H 0.4329 1.0204 0.4332 0.071 Uiso 1 1 calc R U . . .
H18E H 0.4600 0.9538 0.4401 0.071 Uiso 1 1 calc R U . . .
H18F H 0.4094 0.9809 0.4715 0.071 Uiso 1 1 calc R U . . .
C185 C 0.21550(8) 0.94364(8) 0.54932(5) 0.0440(3) Uani 1 1 d . . . . .
H18G H 0.2246 0.9686 0.5576 0.066 Uiso 1 1 calc R U . . .
H18H H 0.2286 0.9057 0.5666 0.066 Uiso 1 1 calc R U . . .
H18I H 0.1738 0.9573 0.5503 0.066 Uiso 1 1 calc R U . . .
C186 C 0.24560(8) 0.94264(8) 0.50811(5) 0.0449(3) Uani 1 1 d . . . . .
C187 C 0.28601(8) 0.89125(8) 0.49955(5) 0.0467(4) Uani 1 1 d . . . . .
C188 C 0.29720(8) 0.88982(8) 0.45818(5) 0.0449(3) Uani 1 1 d . . . . .
C189 C 0.33090(8) 0.83127(7) 0.45100(5) 0.0443(3) Uani 1 1 d . . . . .
H18J H 0.3230 0.8314 0.4269 0.066 Uiso 1 1 calc R U . . .
H18K H 0.3189 0.8033 0.4727 0.066 Uiso 1 1 calc R U . . .
H18L H 0.3722 0.8219 0.4488 0.066 Uiso 1 1 calc R U . . .
C190 C 0.22520(8) 0.80339(8) 0.56235(5) 0.0448(3) Uani 1 1 d . . . . .
H19A H 0.2219 0.7801 0.5492 0.067 Uiso 1 1 calc R U . . .
H19B H 0.2014 0.8427 0.5521 0.067 Uiso 1 1 calc R U . . .
H19C H 0.2121 0.7912 0.5902 0.067 Uiso 1 1 calc R U . . .
C191 C 0.28830(8) 0.79748(8) 0.55540(5) 0.0441(3) Uani 1 1 d . . . . .
C192 C 0.31209(8) 0.83938(8) 0.52987(5) 0.0436(3) Uani 1 1 d . . . . .
C193 C 0.37141(8) 0.81178(8) 0.53531(5) 0.0451(3) Uani 1 1 d . . . . .
C194 C 0.41773(8) 0.83521(8) 0.50911(6) 0.0484(4) Uani 1 1 d . . . . .
H19D H 0.4420 0.8342 0.5252 0.073 Uiso 1 1 calc R U . . .
H19E H 0.3991 0.8740 0.4944 0.073 Uiso 1 1 calc R U . . .
H19F H 0.4415 0.8123 0.4911 0.073 Uiso 1 1 calc R U . . .
C195 C 0.53280(8) 0.64818(8) 0.49290(6) 0.0507(4) Uani 1 1 d . . . . .
H19X H 0.5366 0.6527 0.4652 0.076 Uiso 1 1 calc R U . . .
H19Y H 0.5658 0.6161 0.5032 0.076 Uiso 1 1 calc R U . . .
H19Z H 0.5315 0.6822 0.4966 0.076 Uiso 1 1 calc R U . . .
C196 C 0.47710(8) 0.63790(8) 0.51433(5) 0.0474(4) Uani 1 1 d . . . . .
C197 C 0.44546(8) 0.63016(8) 0.49525(5) 0.0451(3) Uani 1 1 d . . . . .
C198 C 0.39358(8) 0.63459(8) 0.52469(5) 0.0436(3) Uani 1 1 d . . . . .
C199 C 0.33952(8) 0.62810(8) 0.52026(5) 0.0468(3) Uani 1 1 d . . . . .
H19J H 0.3372 0.5924 0.5377 0.070 Uiso 1 1 calc R U . . .
H19K H 0.3425 0.6287 0.4934 0.070 Uiso 1 1 calc R U . . .
H19L H 0.3049 0.6591 0.5269 0.070 Uiso 1 1 calc R U . . .
C200 C 0.39254(8) 0.71430(8) 0.42737(5) 0.0452(3) Uani 1 1 d . . . . .
H20A H 0.4189 0.7327 0.4246 0.068 Uiso 1 1 calc R U . . .
H20B H 0.3657 0.7162 0.4518 0.068 Uiso 1 1 calc R U . . .
H20C H 0.3709 0.7334 0.4056 0.068 Uiso 1 1 calc R U . . .
C201 C 0.42778(8) 0.65163(8) 0.42746(5) 0.0446(3) Uani 1 1 d . . . . .
C202 C 0.45972(8) 0.61294(8) 0.45783(5) 0.0438(3) Uani 1 1 d . . . . .
C203 C 0.50568(8) 0.56236(8) 0.45220(5) 0.0437(3) Uani 1 1 d . . . . .
C204 C 0.55365(8) 0.53288(8) 0.47715(5) 0.0458(3) Uani 1 1 d . . . . .
H20D H 0.5803 0.4979 0.4705 0.069 Uiso 1 1 calc R U . . .
H20E H 0.5367 0.5244 0.5046 0.069 Uiso 1 1 calc R U . . .
H20F H 0.5745 0.5575 0.4722 0.069 Uiso 1 1 calc R U . . .
C205 C 0.32926(8) 0.52227(8) 0.47035(6) 0.0458(3) Uani 1 1 d . . . . .
H20G H 0.3417 0.4821 0.4733 0.069 Uiso 1 1 calc R U . . .
H20H H 0.2872 0.5392 0.4735 0.069 Uiso 1 1 calc R U . . .
H20I H 0.3425 0.5277 0.4901 0.069 Uiso 1 1 calc R U . . .
C206 C 0.35447(8) 0.54976(8) 0.43053(5) 0.0447(3) Uani 1 1 d . . . . .
C207 C 0.31731(8) 0.59265(8) 0.40687(6) 0.0450(3) Uani 1 1 d . . . . .
C208 C 0.34200(8) 0.61086(8) 0.36556(5) 0.0446(3) Uani 1 1 d . . . . .
C209 C 0.30339(8) 0.65356(8) 0.33718(6) 0.0458(3) Uani 1 1 d . . . . .
H20J H 0.2935 0.6910 0.3397 0.069 Uiso 1 1 calc R U . . .
H20K H 0.2682 0.6460 0.3424 0.069 Uiso 1 1 calc R U . . .
H20L H 0.3231 0.6517 0.3108 0.069 Uiso 1 1 calc R U . . .
C210 C 0.24823(8) 0.71088(8) 0.43068(5) 0.0453(3) Uani 1 1 d . . . . .
H21A H 0.2309 0.7468 0.4123 0.068 Uiso 1 1 calc R U . . .
H21B H 0.2901 0.6973 0.4232 0.068 Uiso 1 1 calc R U . . .
H21C H 0.2380 0.7159 0.4568 0.068 Uiso 1 1 calc R U . . .
C211 C 0.22605(8) 0.66869(8) 0.43022(5) 0.0441(3) Uani 1 1 d . . . . .
C212 C 0.25249(8) 0.61871(8) 0.41810(6) 0.0459(3) Uani 1 1 d . . . . .
C213 C 0.20697(8) 0.59801(8) 0.42159(6) 0.0462(3) Uani 1 1 d . . . . .
C214 C 0.21463(8) 0.54855(8) 0.40882(6) 0.0470(3) Uani 1 1 d . . . . .
H21D H 0.1772 0.5457 0.4128 0.070 Uiso 1 1 calc R U . . .
H21E H 0.2403 0.5141 0.4241 0.070 Uiso 1 1 calc R U . . .
H21F H 0.2314 0.5538 0.3813 0.070 Uiso 1 1 calc R U . . .
C215 C 0.08862(8) 0.85022(8) 0.36583(5) 0.0454(3) Uani 1 1 d . . . . .
H21G H 0.0545 0.8840 0.3595 0.068 Uiso 1 1 calc R U . . .
H21H H 0.1207 0.8517 0.3445 0.068 Uiso 1 1 calc R U . . .
H21I H 0.0989 0.8482 0.3896 0.068 Uiso 1 1 calc R U . . .
C216 C 0.07513(8) 0.79566(8) 0.37214(6) 0.0461(3) Uani 1 1 d . . . . .
C217 C 0.06053(8) 0.78075(8) 0.34365(6) 0.0453(3) Uani 1 1 d . . . . .
C218 C 0.05576(8) 0.72801(8) 0.36668(6) 0.0460(3) Uani 1 1 d . . . . .
C219 C 0.04802(8) 0.68813(8) 0.35188(5) 0.0467(3) Uani 1 1 d . . . . .
H21J H 0.0791 0.6515 0.3578 0.070 Uiso 1 1 calc R U . . .
H21K H 0.0490 0.7026 0.3238 0.070 Uiso 1 1 calc R U . . .
H21L H 0.0109 0.6842 0.3644 0.070 Uiso 1 1 calc R U . . .
C220 C 0.17190(8) 0.75541(8) 0.29219(5) 0.0463(3) Uani 1 1 d . . . . .
H22A H 0.2045 0.7531 0.2709 0.069 Uiso 1 1 calc R U . . .
H22B H 0.1653 0.7201 0.3015 0.069 Uiso 1 1 calc R U . . .
H22C H 0.1803 0.7623 0.3134 0.069 Uiso 1 1 calc R U . . .
C221 C 0.11705(8) 0.80437(8) 0.27746(6) 0.0450(3) Uani 1 1 d . . . . .
C222 C 0.06212(8) 0.81505(8) 0.30145(5) 0.0445(3) Uani 1 1 d . . . . .
C223 C 0.01128(8) 0.85069(8) 0.28812(5) 0.0449(3) Uani 1 1 d . . . . .
C224 C -0.04899(8) 0.85350(8) 0.31108(6) 0.0473(3) Uani 1 1 d . . . . .
H22D H -0.0684 0.8882 0.3192 0.071 Uiso 1 1 calc R U . . .
H22E H -0.0452 0.8212 0.3340 0.071 Uiso 1 1 calc R U . . .
H22F H -0.0716 0.8528 0.2946 0.071 Uiso 1 1 calc R U . . .
C225 C 0.13708(9) 1.04689(8) 0.35165(6) 0.0471(3) Uani 1 1 d . . . . .
H22G H 0.1648 1.0144 0.3423 0.071 Uiso 1 1 calc R U . . .
H22H H 0.1254 1.0795 0.3295 0.071 Uiso 1 1 calc R U . . .
H22I H 0.1032 1.0385 0.3674 0.071 Uiso 1 1 calc R U . . .
C226 C 0.16513(8) 1.05986(8) 0.37654(5) 0.0437(3) Uani 1 1 d . . . . .
C227 C 0.16803(8) 1.11353(8) 0.36202(6) 0.0455(3) Uani 1 1 d . . . . .
C228 C 0.19110(8) 1.13197(8) 0.38491(5) 0.0453(3) Uani 1 1 d . . . . .
C229 C 0.18343(8) 1.19234(8) 0.37693(5) 0.0463(3) Uani 1 1 d . . . . .
H22J H 0.1430 1.2142 0.3847 0.069 Uiso 1 1 calc R U . . .
H22K H 0.1950 1.2075 0.3492 0.069 Uiso 1 1 calc R U . . .
H22L H 0.2074 1.1946 0.3917 0.069 Uiso 1 1 calc R U . . .
C230 C 0.04311(8) 1.21792(8) 0.33827(6) 0.0473(3) Uani 1 1 d . . . . .
H23D H 0.0284 1.2589 0.3287 0.071 Uiso 1 1 calc R U . . .
H23E H 0.0516 1.2068 0.3645 0.071 Uiso 1 1 calc R U . . .
H23F H 0.0141 1.2039 0.3388 0.071 Uiso 1 1 calc R U . . .
C231 C 0.09826(8) 1.19317(8) 0.31132(6) 0.0457(3) Uani 1 1 d . . . . .
C232 C 0.14967(8) 1.15265(8) 0.32258(6) 0.0442(3) Uani 1 1 d . . . . .
C233 C 0.18170(8) 1.14936(8) 0.28610(6) 0.0449(3) Uani 1 1 d . . . . .
C234 C 0.24528(8) 1.10921(8) 0.28089(6) 0.0466(3) Uani 1 1 d . . . . .
H23G H 0.2489 1.0810 0.2691 0.070 Uiso 1 1 calc R U . . .
H23H H 0.2580 1.0906 0.3062 0.070 Uiso 1 1 calc R U . . .
H23I H 0.2692 1.1307 0.2640 0.070 Uiso 1 1 calc R U . . .
C235 C 0.17736(8) 1.06140(8) 0.19061(5) 0.0448(3) Uani 1 1 d . . . . .
H23J H 0.1927 1.0821 0.1656 0.067 Uiso 1 1 calc R U . . .
H23K H 0.1684 1.0327 0.1868 0.067 Uiso 1 1 calc R U . . .
H23L H 0.2060 1.0434 0.2080 0.067 Uiso 1 1 calc R U . . .
C236 C 0.12315(8) 1.10160(8) 0.20845(5) 0.0449(3) Uani 1 1 d . . . . .
C237 C 0.06878(8) 1.09038(8) 0.22784(5) 0.0453(3) Uani 1 1 d . . . . .
C238 C 0.02883(8) 1.13863(8) 0.24004(5) 0.0452(3) Uani 1 1 d . . . . .
C239 C -0.03171(8) 1.15229(8) 0.26490(6) 0.0465(3) Uani 1 1 d . . . . .
H23M H -0.0345 1.1722 0.2829 0.070 Uiso 1 1 calc R U . . .
H23N H -0.0382 1.1174 0.2796 0.070 Uiso 1 1 calc R U . . .
H23O H -0.0608 1.1759 0.2479 0.070 Uiso 1 1 calc R U . . .
C240 C 0.10197(8) 0.98785(8) 0.29493(6) 0.0462(3) Uani 1 1 d . . . . .
H24D H 0.1114 0.9502 0.3129 0.069 Uiso 1 1 calc R U . . .
H24E H 0.0725 1.0151 0.3085 0.069 Uiso 1 1 calc R U . . .
H24F H 0.1366 0.9972 0.2851 0.069 Uiso 1 1 calc R U . . .
C241 C 0.07916(8) 0.98948(8) 0.26101(5) 0.0452(3) Uani 1 1 d . . . . .
C242 C 0.05812(8) 1.03794(8) 0.23139(6) 0.0456(3) Uani 1 1 d . . . . .
C243 C 0.02636(8) 1.04100(8) 0.20556(6) 0.0463(3) Uani 1 1 d . . . . .
C244 C 0.00065(8) 1.09485(8) 0.17412(5) 0.0458(3) Uani 1 1 d . . . . .
H24G H -0.0181 1.0871 0.1587 0.069 Uiso 1 1 calc R U . . .
H24H H 0.0314 1.1077 0.1572 0.069 Uiso 1 1 calc R U . . .
H24I H -0.0277 1.1241 0.1865 0.069 Uiso 1 1 calc R U . . .
C245 C 0.53127(8) 0.64354(8) 0.26690(5) 0.0455(3) Uani 1 1 d . . . . .
H24J H 0.5206 0.6760 0.2765 0.068 Uiso 1 1 calc R U . . .
H24K H 0.5078 0.6536 0.2473 0.068 Uiso 1 1 calc R U . . .
H24L H 0.5720 0.6320 0.2553 0.068 Uiso 1 1 calc R U . . .
C246 C 0.52102(8) 0.59497(8) 0.30072(6) 0.0458(3) Uani 1 1 d . . . . .
C247 C 0.52253(8) 0.54905(8) 0.29265(5) 0.0457(3) Uani 1 1 d . . . . .
C248 C 0.52247(8) 0.49910(8) 0.32359(5) 0.0442(3) Uani 1 1 d . . . . .
C249 C 0.53723(8) 0.44459(8) 0.31342(6) 0.0469(3) Uani 1 1 d . . . . .
H24M H 0.5542 0.4124 0.3344 0.070 Uiso 1 1 calc R U . . .
H24N H 0.5648 0.4435 0.2893 0.070 Uiso 1 1 calc R U . . .
H24O H 0.5021 0.4431 0.3101 0.070 Uiso 1 1 calc R U . . .
C250 C 0.42293(8) 0.60197(8) 0.24554(5) 0.0453(3) Uani 1 1 d . . . . .
H25A H 0.4088 0.5723 0.2628 0.068 Uiso 1 1 calc R U . . .
H25B H 0.4010 0.6228 0.2240 0.068 Uiso 1 1 calc R U . . .
H25C H 0.4181 0.6276 0.2600 0.068 Uiso 1 1 calc R U . . .
C251 C 0.48680(8) 0.57564(8) 0.22959(5) 0.0447(3) Uani 1 1 d . . . . .
C252 C 0.52964(8) 0.54891(8) 0.25052(6) 0.0446(3) Uani 1 1 d . . . . .
C253 C 0.58035(8) 0.53226(8) 0.22324(5) 0.0445(3) Uani 1 1 d . . . . .
C254 C 0.64364(8) 0.50385(8) 0.22850(5) 0.0451(3) Uani 1 1 d . . . . .
H25D H 0.6660 0.4842 0.2084 0.068 Uiso 1 1 calc R U . . .
H25E H 0.6471 0.4769 0.2541 0.068 Uiso 1 1 calc R U . . .
H25F H 0.6584 0.5323 0.2263 0.068 Uiso 1 1 calc R U . . .
C255 C 0.53151(8) 0.76815(8) 0.19987(5) 0.0451(3) Uani 1 1 d . . . . .
H25G H 0.5327 0.7820 0.2203 0.068 Uiso 1 1 calc R U . . .
H25H H 0.5621 0.7312 0.2005 0.068 Uiso 1 1 calc R U . . .
H25I H 0.4941 0.7650 0.2041 0.068 Uiso 1 1 calc R U . . .
C256 C 0.54035(8) 0.80932(8) 0.16013(5) 0.0435(3) Uani 1 1 d . . . . .
C257 C 0.54605(8) 0.79549(8) 0.12600(5) 0.0437(3) Uani 1 1 d . . . . .
C258 C 0.56160(8) 0.82998(8) 0.08929(5) 0.0446(3) Uani 1 1 d . . . . .
C259 C 0.58389(8) 0.80866(8) 0.05297(5) 0.0438(3) Uani 1 1 d . . . . .
H25J H 0.5537 0.8263 0.0368 0.066 Uiso 1 1 calc R U . . .
H25K H 0.5947 0.7679 0.0606 0.066 Uiso 1 1 calc R U . . .
H25L H 0.6176 0.8182 0.0382 0.066 Uiso 1 1 calc R U . . .
C260 C 0.43491(8) 0.76600(8) 0.13654(6) 0.0450(3) Uani 1 1 d . . . . .
H26A H 0.4185 0.7662 0.1160 0.068 Uiso 1 1 calc R U . . .
H26B H 0.4324 0.8040 0.1332 0.068 Uiso 1 1 calc R U . . .
H26C H 0.4135 0.7531 0.1619 0.068 Uiso 1 1 calc R U . . .
C261 C 0.49840(8) 0.72615(8) 0.13424(5) 0.0436(3) Uani 1 1 d . . . . .
C262 C 0.54665(8) 0.73795(8) 0.12890(5) 0.0447(3) Uani 1 1 d . . . . .
C263 C 0.59479(8) 0.68623(8) 0.13003(6) 0.0454(3) Uani 1 1 d . . . . .
C264 C 0.65911(8) 0.66937(8) 0.12974(5) 0.0457(3) Uani 1 1 d . . . . .
H26D H 0.6698 0.6419 0.1543 0.069 Uiso 1 1 calc R U . . .
H26E H 0.6669 0.7026 0.1266 0.069 Uiso 1 1 calc R U . . .
H26F H 0.6817 0.6529 0.1082 0.069 Uiso 1 1 calc R U . . .
C265 C 0.93175(18) 0.02347(17) 0.14085(11) 0.0882(9) Uani 1 1 d . . . . .
H26G H 0.9301 -0.0069 0.1338 0.132 Uiso 1 1 calc R U . . .
H26H H 0.8937 0.0435 0.1537 0.132 Uiso 1 1 calc R U . . .
H26I H 0.9597 0.0077 0.1585 0.132 Uiso 1 1 calc R U . . .
C266 C 0.94970(18) 0.06345(16) 0.10487(11) 0.0937(11) Uani 1 1 d . . . . .
C267 C 0.23673(18) 0.87100(16) 0.25277(10) 0.0872(9) Uani 1 1 d . . . . .
H26J H 0.2711 0.8518 0.2364 0.131 Uiso 1 1 calc R U . . .
H26K H 0.2330 0.9099 0.2474 0.131 Uiso 1 1 calc R U . . .
H26L H 0.2027 0.8704 0.2471 0.131 Uiso 1 1 calc R U . . .
C268 C 0.24175(16) 0.84253(15) 0.29333(10) 0.0798(7) Uani 1 1 d . . . . .
C269 C 0.27826(16) 0.90880(16) 0.35097(10) 0.0814(8) Uani 1 1 d . . . . .
H26M H 0.2664 0.9342 0.3672 0.122 Uiso 1 1 calc R U . . .
H26N H 0.3189 0.8847 0.3516 0.122 Uiso 1 1 calc R U . . .
H26O H 0.2548 0.8855 0.3608 0.122 Uiso 1 1 calc R U . . .
C270 C 0.27040(17) 0.94131(16) 0.31148(11) 0.0817(8) Uani 1 1 d . . . . .
C271 C 0.38962(15) 0.90109(15) 0.22059(10) 0.0790(7) Uani 1 1 d . . . . .
H27A H 0.3855 0.8718 0.2139 0.118 Uiso 1 1 calc R U . . .
H27B H 0.4172 0.9153 0.2004 0.118 Uiso 1 1 calc R U . . .
H27C H 0.3523 0.9318 0.2226 0.118 Uiso 1 1 calc R U . . .
C272 C 0.40933(16) 0.87891(16) 0.25591(10) 0.0820(8) Uani 1 1 d . . . . .
C273 C 0.95688(15) 0.66039(17) 0.91926(11) 0.0829(8) Uani 1 1 d . . . . .
H27X H 0.9886 0.6273 0.9128 0.124 Uiso 1 1 calc R U . . .
H27Y H 0.9717 0.6807 0.9281 0.124 Uiso 1 1 calc R U . . .
H27Z H 0.9391 0.6850 0.8962 0.124 Uiso 1 1 calc R U . . .
C274 C 0.91390(18) 0.64272(17) 0.95018(12) 0.0889(10) Uani 1 1 d . . . . .
C275 C 0.37002(16) 0.09950(16) 0.15731(11) 0.0837(8) Uani 1 1 d . . . . .
H27D H 0.3461 0.1373 0.1602 0.125 Uiso 1 1 calc R U . . .
H27E H 0.4051 0.1004 0.1387 0.125 Uiso 1 1 calc R U . . .
H27F H 0.3804 0.0742 0.1825 0.125 Uiso 1 1 calc R U . . .
C276 C 0.33552(17) 0.07793(16) 0.14211(12) 0.0836(8) Uani 1 1 d . . . . .
F1 F 0.61983(6) 0.69736(5) 0.70694(4) 0.0518(2) Uani 1 1 d . . . . .
F2 F 0.71177(6) 0.67772(6) 0.71847(4) 0.0530(2) Uani 1 1 d . . . . .
F3 F 0.64191(6) 0.64140(5) 0.77351(4) 0.0523(2) Uani 1 1 d . . . . .
F4 F 0.71996(6) 0.57828(6) 0.74403(4) 0.0534(2) Uani 1 1 d . . . . .
F5 F 0.62721(6) 0.60624(5) 0.73031(3) 0.0511(2) Uani 1 1 d . . . . .
F6 F 0.70096(6) 0.62931(5) 0.68174(4) 0.0520(2) Uani 1 1 d . . . . .
F7 F 0.23791(5) 0.54098(5) 0.61053(3) 0.0489(2) Uani 1 1 d . . . . .
F8 F 0.28674(5) 0.43932(5) 0.61255(4) 0.0491(2) Uani 1 1 d . . . . .
F9 F 0.19504(5) 0.46979(5) 0.60135(3) 0.0497(2) Uani 1 1 d . . . . .
F10 F 0.25998(5) 0.45990(5) 0.55874(4) 0.0492(2) Uani 1 1 d . . . . .
F11 F 0.21748(5) 0.54568(5) 0.55246(3) 0.0479(2) Uani 1 1 d . . . . .
F12 F 0.30079(5) 0.51128(5) 0.56510(3) 0.0475(2) Uani 1 1 d . . . . .
F13 F 0.09682(5) 0.19991(5) 0.83068(4) 0.0509(2) Uani 1 1 d . . . . .
F14 F 0.18638(5) 0.14024(5) 0.84466(4) 0.0500(2) Uani 1 1 d . . . . .
F15 F 0.14121(5) 0.12825(5) 0.80436(4) 0.0507(2) Uani 1 1 d . . . . .
F16 F 0.22279(6) 0.15297(5) 0.78047(4) 0.0510(2) Uani 1 1 d . . . . .
F17 F 0.12799(6) 0.21705(5) 0.76218(4) 0.0515(2) Uani 1 1 d . . . . .
F18 F 0.17711(5) 0.22948(5) 0.80417(3) 0.0504(2) Uani 1 1 d . . . . .
F19 F 0.78960(6) 0.92331(6) 0.43860(4) 0.0558(3) Uani 1 1 d . . . . .
F20 F 0.82496(6) 0.89880(6) 0.37427(4) 0.0544(3) Uani 1 1 d . . . . .
F21 F 0.81715(6) 0.83881(5) 0.43248(4) 0.0532(2) Uani 1 1 d . . . . .
F22 F 0.90327(6) 0.83979(6) 0.40130(4) 0.0536(3) Uani 1 1 d . . . . .
F23 F 0.87550(6) 0.85010(6) 0.44964(4) 0.0559(3) Uani 1 1 d . . . . .
F24 F 0.87207(6) 0.92616(6) 0.39560(4) 0.0540(3) Uani 1 1 d . . . . .
F25 F 0.45434(5) 0.19501(5) 0.45410(3) 0.0490(2) Uani 1 1 d . . . . .
F26 F 0.37313(5) 0.17320(5) 0.47783(4) 0.0503(2) Uani 1 1 d . . . . .
F27 F 0.42737(5) 0.14619(5) 0.42997(4) 0.0506(2) Uani 1 1 d . . . . .
F28 F 0.43157(5) 0.08636(5) 0.48408(4) 0.0506(2) Uani 1 1 d . . . . .
F29 F 0.50879(5) 0.10606(5) 0.45987(4) 0.0499(2) Uani 1 1 d . . . . .
F30 F 0.44883(5) 0.12935(5) 0.51258(3) 0.0485(2) Uani 1 1 d . . . . .
F31 F 0.90880(5) 0.13046(5) 0.37615(3) 0.0480(2) Uani 1 1 d . . . . .
F32 F 0.99275(5) 0.06240(5) 0.35949(3) 0.0470(2) Uani 1 1 d . . . . .
F33 F 0.91802(5) 0.03990(5) 0.40744(3) 0.0475(2) Uani 1 1 d . . . . .
F34 F 1.00398(5) 0.02105(5) 0.42384(3) 0.0484(2) Uani 1 1 d . . . . .
F35 F 0.91751(5) 0.09623(5) 0.43905(3) 0.0465(2) Uani 1 1 d . . . . .
F36 F 0.99671(5) 0.11265(5) 0.39489(3) 0.0474(2) Uani 1 1 d . . . . .
F37 F 0.87081(6) 0.14355(6) 0.23343(4) 0.0534(2) Uani 1 1 d . . . . .
F38 F 0.78397(5) 0.13487(5) 0.24450(4) 0.0498(2) Uani 1 1 d . . . . .
F39 F 0.84293(5) 0.12785(5) 0.18654(4) 0.0506(2) Uani 1 1 d . . . . .
F40 F 0.76038(6) 0.20176(5) 0.18816(4) 0.0517(2) Uani 1 1 d . . . . .
F41 F 0.84633(5) 0.20716(5) 0.17674(4) 0.0508(2) Uani 1 1 d . . . . .
F42 F 0.78013(6) 0.22257(6) 0.23349(4) 0.0529(2) Uani 1 1 d . . . . .
F43 F 0.60548(5) 0.29126(5) 0.16773(4) 0.0510(2) Uani 1 1 d . . . . .
F44 F 0.55843(6) 0.24607(5) 0.16449(4) 0.0520(2) Uani 1 1 d . . . . .
F45 F 0.63962(5) 0.23876(5) 0.12336(4) 0.0507(2) Uani 1 1 d . . . . .
F46 F 0.55388(5) 0.26347(5) 0.10986(4) 0.0514(2) Uani 1 1 d . . . . .
F47 F 0.59237(6) 0.33158(5) 0.09390(4) 0.0521(2) Uani 1 1 d . . . . .
F48 F 0.50914(6) 0.33616(5) 0.14107(4) 0.0520(2) Uani 1 1 d . . . . .
F49 F 0.48541(5) 0.22926(5) 0.05232(3) 0.0468(2) Uani 1 1 d . . . . .
F50 F 0.41492(5) 0.19647(5) 0.08934(3) 0.0478(2) Uani 1 1 d . . . . .
F51 F 0.46868(5) 0.16859(5) 0.03615(3) 0.0475(2) Uani 1 1 d . . . . .
F52 F 0.37436(5) 0.22612(5) 0.03189(3) 0.0471(2) Uani 1 1 d . . . . .
F53 F 0.44611(5) 0.25916(5) -0.00127(3) 0.0473(2) Uani 1 1 d . . . . .
F54 F 0.38855(5) 0.28745(5) 0.05218(3) 0.0489(2) Uani 1 1 d . . . . .
F55 F 0.84478(6) 0.42900(5) -0.01871(4) 0.0517(2) Uani 1 1 d . . . . .
F56 F 0.93968(6) 0.40045(6) -0.03347(4) 0.0557(3) Uani 1 1 d . . . . .
F57 F 0.88825(6) 0.44722(5) 0.01300(4) 0.0528(2) Uani 1 1 d . . . . .
F58 F 0.93941(6) 0.36095(5) 0.02510(4) 0.0512(2) Uani 1 1 d . . . . .
F59 F 0.84129(6) 0.39628(6) 0.03634(4) 0.0545(3) Uani 1 1 d . . . . .
F60 F 0.89879(6) 0.34311(6) -0.00176(4) 0.0557(3) Uani 1 1 d . . . . .
F61 F 0.72250(5) 0.58666(5) 0.20415(3) 0.0494(2) Uani 1 1 d . . . . .
F62 F 0.81346(5) 0.57461(5) 0.21432(3) 0.0499(2) Uani 1 1 d . . . . .
F63 F 0.79275(5) 0.49590(5) 0.22400(3) 0.0491(2) Uani 1 1 d . . . . .
F64 F 0.85216(5) 0.52089(5) 0.16409(4) 0.0497(2) Uani 1 1 d . . . . .
F65 F 0.76303(5) 0.53460(5) 0.15956(3) 0.0482(2) Uani 1 1 d . . . . .
F66 F 0.78669(5) 0.60630(5) 0.14883(4) 0.0494(2) Uani 1 1 d . . . . .
F67 F 0.89771(7) 0.63437(8) 0.86172(5) 0.0346(3) Uani 0.5 1 d . . P . .
F68 F 0.86240(8) 0.62408(8) 0.92412(5) 0.0346(3) Uani 0.5 1 d . . P . .
F69 F 0.94809(8) 0.57962(7) 0.90775(5) 0.0344(3) Uani 0.5 1 d . . P . .
F70 F 0.88072(8) 0.54447(8) 0.93844(5) 0.0354(3) Uani 0.5 1 d . . P . .
F71 F 0.92110(8) 0.54908(7) 0.87488(5) 0.0337(3) Uani 0.5 1 d . . P . .
F72 F 0.83894(8) 0.59379(8) 0.88619(5) 0.0356(3) Uani 0.5 1 d . . P . .
F73 F 1.03964(10) 0.01621(10) 0.01491(7) 0.0910(5) Uani 1 1 d . . . . .
F74 F 0.96365(10) -0.00643(9) 0.04357(6) 0.0859(5) Uani 1 1 d . . . . .
F75 F 0.96014(11) 0.06279(10) -0.01139(7) 0.0927(6) Uani 1 1 d . . . . .
Fe1 Fe 0.52203(2) 0.92949(2) 0.11869(2) 0.04419(5) Uani 1 1 d . . . . .
Fe2 Fe 0.25439(2) 1.01347(2) 0.42338(2) 0.04457(5) Uani 1 1 d . . . . .
Fe3 Fe 0.46367(2) 0.56613(2) 0.38167(2) 0.04453(5) Uani 1 1 d . . . . .
Fe4 Fe 0.06798(2) 0.91612(2) 0.22015(2) 0.04497(5) Uani 1 1 d . . . . .
N1 N 0.23868(7) 1.14376(7) -0.06087(5) 0.0445(3) Uani 1 1 d . . . . .
N2 N 0.14115(7) 1.12157(7) -0.03341(5) 0.0457(3) Uani 1 1 d . . . . .
N3 N 0.35224(7) 0.92570(7) -0.06435(5) 0.0443(3) Uani 1 1 d . . . . .
N4 N 0.25148(7) 0.91292(7) -0.04026(5) 0.0446(3) Uani 1 1 d . . . . .
N5 N 0.63849(7) 0.97920(7) 0.36148(5) 0.0444(3) Uani 1 1 d . . . . .
N6 N 0.70995(7) 0.96554(7) 0.29472(5) 0.0455(3) Uani 1 1 d . . . . .
N7 N 0.63394(7) 0.77438(7) 0.39299(5) 0.0451(3) Uani 1 1 d . . . . .
N8 N 0.69505(7) 0.76236(7) 0.32466(5) 0.0456(3) Uani 1 1 d . . . . .
N9 N 0.28019(7) 0.68690(7) 0.64954(5) 0.0462(3) Uani 1 1 d . . . . .
N10 N 0.33963(7) 0.58938(7) 0.63052(5) 0.0448(3) Uani 1 1 d . . . . .
N11 N 0.46134(7) 0.74476(7) 0.61065(5) 0.0450(3) Uani 1 1 d . . . . .
N12 N 0.52817(7) 0.64148(7) 0.60025(4) 0.0435(3) Uani 1 1 d . . . . .
N13 N 0.11983(7) 0.73128(7) 0.51157(5) 0.0450(3) Uani 1 1 d . . . . .
N14 N 0.03617(7) 0.81252(7) 0.47312(5) 0.0455(3) Uani 1 1 d . . . . .
N15 N 0.07850(7) 0.56857(7) 0.49133(5) 0.0468(3) Uani 1 1 d . . . . .
N16 N -0.00996(7) 0.65079(7) 0.46013(5) 0.0445(3) Uani 1 1 d . . . . .
N17 N 0.01867(7) 1.33835(7) 0.23465(5) 0.0471(3) Uani 1 1 d . . . . .
N18 N -0.01237(7) 1.29172(7) 0.19407(5) 0.0463(3) Uani 1 1 d . . . . .
N19 N 0.22461(7) 1.23564(7) 0.18603(5) 0.0455(3) Uani 1 1 d . . . . .
N20 N 0.18879(7) 1.20650(7) 0.14079(5) 0.0450(3) Uani 1 1 d . . . . .
N21 N 0.43471(7) 0.66170(7) 0.09065(5) 0.0448(3) Uani 1 1 d . . . . .
N22 N 0.41976(7) 0.57579(7) 0.14877(5) 0.0459(3) Uani 1 1 d . . . . .
N23 N 0.66623(8) 0.57195(7) 0.07996(5) 0.0472(3) Uani 1 1 d . . . . .
N24 N 0.65037(7) 0.48233(7) 0.13142(5) 0.0449(3) Uani 1 1 d . . . . .
N25 N 0.19015(7) 1.01809(7) 0.02770(5) 0.0455(3) Uani 1 1 d . . . . .
N26 N 0.21870(7) 0.96602(7) 0.02568(5) 0.0455(3) Uani 1 1 d . . . . .
N27 N 0.29924(7) 1.03605(7) 0.00249(4) 0.0444(3) Uani 1 1 d . . . . .
N28 N 0.32811(7) 0.98065(7) -0.00041(5) 0.0445(3) Uani 1 1 d . . . . .
N29 N 0.62766(7) 0.92924(7) 0.27279(5) 0.0447(3) Uani 1 1 d . . . . .
N30 N 0.62006(7) 0.87938(7) 0.28196(5) 0.0453(3) Uani 1 1 d . . . . .
N31 N 0.55478(7) 0.94461(7) 0.34328(5) 0.0448(3) Uani 1 1 d . . . . .
N32 N 0.55044(7) 0.89425(7) 0.35574(5) 0.0451(3) Uani 1 1 d . . . . .
N33 N 0.32785(7) 0.75560(7) 0.57294(5) 0.0449(3) Uani 1 1 d . . . . .
N34 N 0.38165(7) 0.76333(7) 0.55804(5) 0.0446(3) Uani 1 1 d . . . . .
N35 N 0.39609(7) 0.65053(7) 0.55399(5) 0.0452(3) Uani 1 1 d . . . . .
N36 N 0.44613(7) 0.65886(7) 0.54431(5) 0.0446(3) Uani 1 1 d . . . . .
N37 N 0.05930(7) 1.17228(7) 0.23162(5) 0.0451(3) Uani 1 1 d . . . . .
N38 N 0.11391(7) 1.14970(7) 0.21139(5) 0.0453(3) Uani 1 1 d . . . . .
N39 N 0.09641(7) 1.21368(7) 0.27492(5) 0.0449(3) Uani 1 1 d . . . . .
N40 N 0.15154(7) 1.18465(7) 0.25965(5) 0.0450(3) Uani 1 1 d . . . . .
N41 N 0.50520(7) 0.57539(7) 0.19093(5) 0.0450(3) Uani 1 1 d . . . . .
N42 N 0.56381(7) 0.55011(7) 0.18846(5) 0.0448(3) Uani 1 1 d . . . . .
N43 N 0.51429(7) 0.67552(7) 0.13002(5) 0.0452(3) Uani 1 1 d . . . . .
N44 N 0.57447(7) 0.64907(7) 0.12877(5) 0.0451(3) Uani 1 1 d . . . . .
N45 N 0.16018(7) 0.63122(7) 0.43853(5) 0.0458(3) Uani 1 1 d . . . . .
N46 N 0.17131(7) 0.67194(7) 0.44533(5) 0.0455(3) Uani 1 1 d . . . . .
N47 N 0.06362(7) 0.71320(7) 0.40266(5) 0.0459(3) Uani 1 1 d . . . . .
N48 N 0.07174(7) 0.75938(7) 0.40701(5) 0.0449(3) Uani 1 1 d . . . . .
N49 N 0.96953(14) 0.09125(13) 0.07679(9) 0.0834(7) Uani 1 1 d . . . . .
N50 N 0.24633(14) 0.81500(13) 0.32674(9) 0.0820(7) Uani 1 1 d . . . . .
N51 N 0.26103(14) 0.96849(13) 0.27685(9) 0.0821(7) Uani 1 1 d . . . . .
N52 N 0.42408(14) 0.85894(14) 0.28820(9) 0.0837(7) Uani 1 1 d . . . . .
N53 N 0.88055(14) 0.62488(14) 0.97434(10) 0.0863(7) Uani 1 1 d . . . . .
N54 N 0.31098(14) 0.06006(14) 0.13856(10) 0.0850(7) Uani 1 1 d . . . . .
O1 O 0.49399(6) 0.99734(6) 0.07329(4) 0.0440(2) Uani 1 1 d . . . . .
O2 O 0.44514(6) 0.92333(6) 0.12642(4) 0.0443(2) Uani 1 1 d . . . . .
O3 O 0.48495(6) 0.96959(6) 0.15414(4) 0.0477(3) Uani 1 1 d . . . . .
O4 O 0.59441(6) 0.94227(6) 0.11624(4) 0.0441(2) Uani 1 1 d . . . . .
O5 O 0.53734(6) 0.85819(6) 0.16321(4) 0.0442(2) Uani 1 1 d . . . . .
O6 O 0.56347(6) 0.87920(6) 0.08198(4) 0.0446(2) Uani 1 1 d . . . . .
O7 O 0.30148(6) 1.01975(6) 0.36793(4) 0.0446(2) Uani 1 1 d . . . . .
O8 O 0.32709(6) 1.01158(6) 0.43747(4) 0.0449(2) Uani 1 1 d . . . . .
O9 O 0.18649(6) 1.02011(6) 0.40262(4) 0.0445(2) Uani 1 1 d . . . . .
O10 O 0.21270(6) 1.09907(6) 0.41472(4) 0.0457(3) Uani 1 1 d . . . . .
O11 O 0.28707(6) 0.92877(6) 0.42824(4) 0.0453(2) Uani 1 1 d . . . . .
O12 O 0.22489(6) 0.99127(6) 0.48110(4) 0.0445(2) Uani 1 1 d . . . . .
O13 O 0.42721(6) 0.64156(6) 0.39615(4) 0.0451(2) Uani 1 1 d . . . . .
O14 O 0.51043(6) 0.53834(6) 0.42680(4) 0.0477(3) Uani 1 1 d . . . . .
O15 O 0.51009(6) 0.60561(6) 0.33447(4) 0.0456(2) Uani 1 1 d . . . . .
O16 O 0.50839(6) 0.49814(6) 0.35972(4) 0.0445(2) Uani 1 1 d . . . . .
O17 O 0.39594(6) 0.60014(6) 0.34929(4) 0.0453(2) Uani 1 1 d . . . . .
O18 O 0.41110(6) 0.52928(6) 0.42451(4) 0.0446(2) Uani 1 1 d . . . . .
O19 O 0.00651(6) 0.88614(6) 0.25299(4) 0.0450(2) Uani 1 1 d . . . . .
O20 O 0.12522(6) 0.83485(6) 0.24142(4) 0.0451(2) Uani 1 1 d . . . . .
O21 O 0.06543(6) 0.90470(6) 0.17098(4) 0.0448(2) Uani 1 1 d . . . . .
O22 O 0.14391(6) 0.92909(6) 0.19142(4) 0.0458(2) Uani 1 1 d . . . . .
O23 O 0.01669(6) 0.99935(6) 0.20494(4) 0.0462(3) Uani 1 1 d . . . . .
O24 O 0.07772(6) 0.94023(6) 0.26453(4) 0.0450(2) Uani 1 1 d . . . . .
P1 P 0.67276(2) 0.64106(2) 0.72600(2) 0.04869(9) Uani 1 1 d . . . . .
P2 P 0.24600(2) 0.49743(2) 0.58357(2) 0.04592(9) Uani 1 1 d . . . . .
P3 P 0.15837(2) 0.17812(2) 0.80421(2) 0.04837(9) Uani 1 1 d . . . . .
P4 P 0.84401(2) 0.88330(2) 0.41276(2) 0.04811(9) Uani 1 1 d . . . . .
P5 P 0.44156(2) 0.13906(2) 0.46994(2) 0.04805(9) Uani 1 1 d . . . . .
P6 P 0.95463(2) 0.07862(2) 0.39847(2) 0.04572(9) Uani 1 1 d . . . . .
P7 P 0.81632(2) 0.17024(2) 0.20918(2) 0.04871(9) Uani 1 1 d . . . . .
P8 P 0.57251(2) 0.28647(2) 0.13270(2) 0.04883(9) Uani 1 1 d . . . . .
P9 P 0.43099(2) 0.22926(2) 0.04259(2) 0.04558(9) Uani 1 1 d . . . . .
P10 P 0.89318(2) 0.39498(2) 0.00382(2) 0.04922(10) Uani 1 1 d . . . . .
P11 P 0.78752(2) 0.55354(2) 0.18776(2) 0.04740(9) Uani 1 1 d . . . . .
P12 P 0.89014(3) 0.58578(3) 0.89846(2) 0.03469(14) Uani 0.5 1 d . . P . .
P13 P 1.0000 0.0000 0.0000 0.0823(3) Uani 1 2 d S . P . .
Pd1 Pd 0.21910(2) 1.07995(2) -0.01500(2) 0.04474(3) Uani 1 1 d . . . . .
Pd2 Pd 0.28614(2) 0.94863(2) -0.01981(2) 0.04475(3) Uani 1 1 d . . . . .
Pd3 Pd 0.63369(2) 0.95152(2) 0.31775(2) 0.04459(3) Uani 1 1 d . . . . .
Pd4 Pd 0.62362(2) 0.82792(2) 0.33798(2) 0.04465(3) Uani 1 1 d . . . . .
Pd5 Pd 0.33688(2) 0.67087(2) 0.60085(2) 0.04454(3) Uani 1 1 d . . . . .
Pd6 Pd 0.45490(2) 0.70017(2) 0.57790(2) 0.04438(3) Uani 1 1 d . . . . .
Pd7 Pd 0.10142(2) 0.74270(2) 0.45845(2) 0.04483(3) Uani 1 1 d . . . . .
Pd8 Pd 0.07523(2) 0.64130(2) 0.44677(2) 0.04508(3) Uani 1 1 d . . . . .
Pd9 Pd 0.04015(2) 1.25289(2) 0.23631(2) 0.04546(3) Uani 1 1 d . . . . .
Pd10 Pd 0.17065(2) 1.19333(2) 0.19982(2) 0.04508(3) Uani 1 1 d . . . . .
Pd11 Pd 0.47004(2) 0.62116(2) 0.14157(2) 0.04454(3) Uani 1 1 d . . . . .
Pd12 Pd 0.61268(2) 0.56208(2) 0.13264(2) 0.04450(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3744(19) . ?
C1 C2 1.389(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.395(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(3) . ?
C3 C11 1.491(2) . ?
C4 C5 1.388(2) . ?
C4 H4 0.9300 . ?
C5 N1 1.3687(18) . ?
C5 C6 1.429(3) . ?
C6 C7 1.386(3) . ?
C6 N2 1.3999(19) . ?
C7 C8 1.389(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.380(3) . ?
C8 C12 1.503(2) . ?
C9 C10 1.377(3) . ?
C9 H9 0.9300 . ?
C10 N2 1.392(2) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N3 1.3983(19) . ?
C13 C14 1.401(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.400(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(3) . ?
C15 C23 1.506(2) . ?
C16 C17 1.400(2) . ?
C16 H16 0.9300 . ?
C17 N3 1.3688(19) . ?
C17 C18 1.440(3) . ?
C18 N4 1.4009(19) . ?
C18 C19 1.416(3) . ?
C19 C20 1.396(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(3) . ?
C20 C24 1.488(3) . ?
C21 C22 1.400(3) . ?
C21 H21 0.9300 . ?
C22 N4 1.3903(19) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N5 1.3458(18) . ?
C25 C26 1.440(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.413(2) . ?
C27 C35 1.503(3) . ?
C28 C29 1.293(3) . ?
C28 H28 0.9300 . ?
C29 N5 1.3293(19) . ?
C29 C30 1.465(2) . ?
C30 N6 1.379(2) . ?
C30 C31 1.406(3) . ?
C31 C32 1.367(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.387(3) . ?
C32 C36 1.508(3) . ?
C33 C34 1.381(3) . ?
C33 H33 0.9300 . ?
C34 N6 1.3866(18) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N7 1.3899(18) . ?
C37 C38 1.401(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.395(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.361(3) . ?
C39 C47 1.523(2) . ?
C40 C41 1.396(2) . ?
C40 H40 0.9300 . ?
C41 N7 1.3707(18) . ?
C41 C42 1.405(2) . ?
C42 C43 1.373(2) . ?
C42 N8 1.4141(18) . ?
C43 C44 1.413(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.407(2) . ?
C44 C48 1.501(2) . ?
C45 C46 1.378(2) . ?
C45 H45 0.9300 . ?
C46 N8 1.3983(18) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 N10 1.3854(18) . ?
C49 C50 1.402(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.386(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.402(3) . ?
C51 C59 1.502(2) . ?
C52 C53 1.432(3) . ?
C52 H52 0.9300 . ?
C53 N10 1.3775(19) . ?
C53 C54 1.435(3) . ?
C54 C55 1.391(3) . ?
C54 N9 1.3995(19) . ?
C55 C56 1.386(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.408(3) . ?
C56 C60 1.501(2) . ?
C57 C58 1.412(2) . ?
C57 H57 0.9300 . ?
C58 N9 1.378(2) . ?
C58 H58 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 N11 1.3818(18) . ?
C61 C62 1.404(3) . ?
C61 H61 0.9300 . ?
C62 C63 1.378(2) . ?
C62 H62 0.9300 . ?
C63 C64 1.405(3) . ?
C63 C71 1.509(2) . ?
C64 C65 1.395(3) . ?
C64 H64 0.9300 . ?
C65 N11 1.3957(17) . ?
C65 C66 1.451(2) . ?
C66 C67 1.371(2) . ?
C66 N12 1.3932(19) . ?
C67 C68 1.401(3) . ?
C67 H67 0.9300 . ?
C68 C69 1.367(3) . ?
C68 C72 1.514(2) . ?
C69 C70 1.425(2) . ?
C69 H69 0.9300 . ?
C70 N12 1.3797(18) . ?
C70 H70 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.387(3) . ?
C73 N14 1.3938(18) . ?
C73 H73 0.9300 . ?
C74 C75 1.425(3) . ?
C74 H74 0.9300 . ?
C75 C76 1.390(3) . ?
C75 C83 1.520(2) . ?
C76 C77 1.396(3) . ?
C76 H76 0.9300 . ?
C77 N14 1.392(2) . ?
C77 C78 1.450(2) . ?
C78 N13 1.3720(18) . ?
C78 C79 1.376(3) . ?
C79 C80 1.421(2) . ?
C79 H79 0.9300 . ?
C80 C81 1.399(3) . ?
C80 C84 1.512(2) . ?
C81 C82 1.406(2) . ?
C81 H81 0.9300 . ?
C82 N13 1.3876(17) . ?
C82 H82 0.9300 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 N16 1.3990(18) . ?
C85 C86 1.408(3) . ?
C85 H85 0.9300 . ?
C86 C87 1.389(3) . ?
C86 H86 0.9300 . ?
C87 C88 1.399(3) . ?
C87 C95 1.530(3) . ?
C88 C89 1.398(3) . ?
C88 H88 0.9300 . ?
C89 N16 1.4128(18) . ?
C89 C90 1.479(2) . ?
C90 N15 1.3829(19) . ?
C90 C91 1.403(3) . ?
C91 C92 1.369(3) . ?
C91 H91 0.9300 . ?
C92 C93 1.393(3) . ?
C92 C96 1.518(2) . ?
C93 C94 1.406(3) . ?
C93 H93 0.9300 . ?
C94 N15 1.3998(19) . ?
C94 H94 0.9300 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 N18 1.393(2) . ?
C97 C98 1.405(2) . ?
C97 H97 0.9300 . ?
C98 C99 1.376(3) . ?
C98 H98 0.9300 . ?
C99 C100 1.382(3) . ?
C99 C107 1.5021(18) . ?
C100 C101 1.4217(18) . ?
C100 H100 0.9300 . ?
C101 N18 1.3774(19) . ?
C101 C102 1.485(3) . ?
C102 C103 1.391(3) . ?
C102 N17 1.3991(18) . ?
C103 C104 1.372(3) . ?
C103 H103 0.9300 . ?
C104 C105 1.405(3) . ?
C104 C108 1.502(3) . ?
C105 C106 1.378(3) . ?
C105 H105 0.9300 . ?
C106 N17 1.388(2) . ?
C106 H106 0.9300 . ?
C107 H10A 0.9600 . ?
C107 H10B 0.9600 . ?
C107 H10C 0.9600 . ?
C108 H10D 0.9600 . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
C109 N20 1.3770(19) . ?
C109 C110 1.389(3) . ?
C109 H109 0.9300 . ?
C110 C111 1.394(3) . ?
C110 H110 0.9300 . ?
C111 C112 1.392(3) . ?
C111 C119 1.501(3) . ?
C112 C113 1.384(2) . ?
C112 H112 0.9300 . ?
C113 N20 1.4066(19) . ?
C113 C114 1.431(3) . ?
C114 C115 1.392(3) . ?
C114 N19 1.3930(19) . ?
C115 C116 1.385(3) . ?
C115 H115 0.9300 . ?
C116 C117 1.413(2) . ?
C116 C120 1.508(3) . ?
C117 C118 1.380(3) . ?
C117 H117 0.9300 . ?
C118 N19 1.3706(19) . ?
C118 H118 0.9300 . ?
C119 H11D 0.9600 . ?
C119 H11E 0.9600 . ?
C119 H11F 0.9600 . ?
C120 H12D 0.9600 . ?
C120 H12E 0.9600 . ?
C120 H12F 0.9600 . ?
C121 N21 1.3890(19) . ?
C121 C122 1.403(2) . ?
C121 H121 0.9300 . ?
C122 C123 1.381(3) . ?
C122 H122 0.9300 . ?
C123 C124 1.400(3) . ?
C123 C131 1.506(2) . ?
C124 C125 1.385(2) . ?
C124 H124 0.9300 . ?
C125 N21 1.3838(19) . ?
C125 C126 1.475(2) . ?
C126 C127 1.385(3) . ?
C126 N22 1.388(2) . ?
C127 C128 1.381(3) . ?
C127 H127 0.9300 . ?
C128 C129 1.390(3) . ?
C128 C132 1.530(3) . ?
C129 C130 1.383(3) . ?
C129 H129 0.9300 . ?
C130 N22 1.3970(18) . ?
C130 H130 0.9300 . ?
C131 H13A 0.9600 . ?
C131 H13B 0.9600 . ?
C131 H13C 0.9600 . ?
C132 H13D 0.9600 . ?
C132 H13E 0.9600 . ?
C132 H13F 0.9600 . ?
C133 N23 1.3897(19) . ?
C133 C134 1.404(3) . ?
C133 H133 0.9300 . ?
C134 C135 1.387(3) . ?
C134 H134 0.9300 . ?
C135 C136 1.393(2) . ?
C135 C143 1.505(3) . ?
C136 C137 1.394(3) . ?
C136 H136 0.9300 . ?
C137 N23 1.363(2) . ?
C137 C138 1.421(2) . ?
C138 C139 1.380(3) . ?
C138 N24 1.3941(19) . ?
C139 C140 1.399(3) . ?
C139 H139 0.9300 . ?
C140 C141 1.400(3) . ?
C140 C144 1.523(3) . ?
C141 C142 1.397(3) . ?
C141 H141 0.9300 . ?
C142 N24 1.3894(19) . ?
C142 H142 0.9300 . ?
C143 H14A 0.9600 . ?
C143 H14B 0.9600 . ?
C143 H14C 0.9600 . ?
C144 H14D 0.9600 . ?
C144 H14E 0.9600 . ?
C144 H14F 0.9600 . ?
C145 C146 1.516(2) . ?
C145 H14G 0.9600 . ?
C145 H14H 0.9600 . ?
C145 H14I 0.9600 . ?
C146 O21 1.3169(18) . ?
C146 C147 1.389(3) . ?
C147 C152 1.386(2) . ?
C147 C148 1.445(3) . ?
C148 O22 1.2308(18) . ?
C148 C149 1.509(3) . ?
C149 H14J 0.9600 . ?
C149 H14K 0.9600 . ?
C149 H14L 0.9600 . ?
C150 C151 1.538(3) . ?
C150 H15A 0.9600 . ?
C150 H15B 0.9600 . ?
C150 H15C 0.9600 . ?
C151 N25 1.1812(19) . ?
C151 C152 1.466(3) . ?
C152 C153 1.490(2) . ?
C153 N26 1.2372(19) . ?
C153 C154 1.508(2) . ?
C154 H15D 0.9600 . ?
C154 H15E 0.9600 . ?
C154 H15F 0.9600 . ?
C155 C156 1.494(2) . ?
C155 H15G 0.9600 . ?
C155 H15H 0.9600 . ?
C155 H15I 0.9600 . ?
C156 N27 1.3586(18) . ?
C156 C157 1.368(2) . ?
C157 C158 1.471(3) . ?
C157 C162 1.504(2) . ?
C158 N28 1.2723(17) . ?
C158 C159 1.490(2) . ?
C159 H15J 0.9600 . ?
C159 H15K 0.9600 . ?
C159 H15L 0.9600 . ?
C160 C161 1.488(3) . ?
C160 H16A 0.9600 . ?
C160 H16B 0.9600 . ?
C160 H16C 0.9600 . ?
C161 O2 1.2536(18) . ?
C161 C162 1.430(2) . ?
C162 C163 1.420(3) . ?
C163 O1 1.2636(17) . ?
C163 C164 1.473(2) . ?
C164 H16D 0.9600 . ?
C164 H16E 0.9600 . ?
C164 H16F 0.9600 . ?
C165 C166 1.501(2) . ?
C165 H16G 0.9600 . ?
C165 H16H 0.9600 . ?
C165 H16I 0.9600 . ?
C166 C167 1.446(2) . ?
C166 O3 1.558(2) . ?
C167 C168 1.314(2) . ?
C167 C172 1.498(2) . ?
C168 O4 1.3603(18) . ?
C168 C169 1.518(2) . ?
C169 H16J 0.9600 . ?
C169 H16K 0.9600 . ?
C169 H16L 0.9600 . ?
C170 C171 1.499(3) . ?
C170 H17A 0.9600 . ?
C170 H17B 0.9600 . ?
C170 H17C 0.9600 . ?
C171 C172 1.334(3) . ?
C171 N30 1.3474(18) . ?
C172 C173 1.379(3) . ?
C173 N29 1.3278(18) . ?
C173 C174 1.522(2) . ?
C174 H17D 0.9600 . ?
C174 H17E 0.9600 . ?
C174 H17F 0.9600 . ?
C175 C176 1.507(2) . ?
C175 H17G 0.9600 . ?
C175 H17H 0.9600 . ?
C175 H17I 0.9600 . ?
C176 N31 1.2943(18) . ?
C176 C177 1.478(3) . ?
C177 C178 1.328(3) . ?
C177 C182 1.492(2) . ?
C178 N32 1.3179(18) . ?
C178 C179 1.506(3) . ?
C179 H17J 0.9600 . ?
C179 H17K 0.9600 . ?
C179 H17L 0.9600 . ?
C180 C181 1.511(3) . ?
C180 H18A 0.9600 . ?
C180 H18B 0.9600 . ?
C180 H18C 0.9600 . ?
C181 O7 1.2906(18) . ?
C181 C182 1.356(3) . ?
C182 C183 1.491(3) . ?
C183 O8 1.2626(17) . ?
C183 C184 1.491(3) . ?
C184 H18D 0.9600 . ?
C184 H18E 0.9600 . ?
C184 H18F 0.9600 . ?
C185 C186 1.487(2) . ?
C185 H18G 0.9600 . ?
C185 H18H 0.9600 . ?
C185 H18I 0.9600 . ?
C186 O12 1.3227(18) . ?
C186 C187 1.402(2) . ?
C187 C192 1.464(2) . ?
C187 C188 1.471(2) . ?
C188 O11 1.2148(18) . ?
C188 C189 1.512(2) . ?
C189 H18J 0.9600 . ?
C189 H18K 0.9600 . ?
C189 H18L 0.9600 . ?
C190 C191 1.506(2) . ?
C190 H19A 0.9600 . ?
C190 H19B 0.9600 . ?
C190 H19C 0.9600 . ?
C191 N33 1.2570(17) . ?
C191 C192 1.423(3) . ?
C192 C193 1.411(2) . ?
C193 N34 1.2309(18) . ?
C193 C194 1.509(2) . ?
C194 H19D 0.9600 . ?
C194 H19E 0.9600 . ?
C194 H19F 0.9600 . ?
C195 C196 1.504(3) . ?
C195 H19X 0.9600 . ?
C195 H19Y 0.9600 . ?
C195 H19Z 0.9600 . ?
C196 N36 1.3060(19) . ?
C196 C197 1.330(3) . ?
C197 C198 1.437(2) . ?
C197 C202 1.4996(18) . ?
C198 N35 1.3179(18) . ?
C198 C199 1.527(3) . ?
C199 H19J 0.9600 . ?
C199 H19K 0.9600 . ?
C199 H19L 0.9600 . ?
C200 C201 1.5298(18) . ?
C200 H20A 0.9600 . ?
C200 H20B 0.9600 . ?
C200 H20C 0.9600 . ?
C201 O13 1.276(2) . ?
C201 C202 1.398(2) . ?
C202 C203 1.398(2) . ?
C203 O14 1.264(2) . ?
C203 C204 1.505(2) . ?
C204 H20D 0.9600 . ?
C204 H20E 0.9600 . ?
C204 H20F 0.9600 . ?
C205 C206 1.479(2) . ?
C205 H20G 0.9600 . ?
C205 H20H 0.9600 . ?
C205 H20I 0.9600 . ?
C206 O18 1.290(2) . ?
C206 C207 1.342(2) . ?
C207 C208 1.454(2) . ?
C207 C212 1.489(2) . ?
C208 O17 1.283(2) . ?
C208 C209 1.462(2) . ?
C209 H20J 0.9600 . ?
C209 H20K 0.9600 . ?
C209 H20L 0.9600 . ?
C210 C211 1.480(3) . ?
C210 H21A 0.9600 . ?
C210 H21B 0.9600 . ?
C210 H21C 0.9600 . ?
C211 N46 1.325(2) . ?
C211 C212 1.389(3) . ?
C212 C213 1.452(3) . ?
C213 N45 1.288(3) . ?
C213 C214 1.482(3) . ?
C214 H21D 0.9600 . ?
C214 H21E 0.9600 . ?
C214 H21F 0.9600 . ?
C215 C216 1.574(3) . ?
C215 H21G 0.9600 . ?
C215 H21H 0.9600 . ?
C215 H21I 0.9600 . ?
C216 N48 1.307(2) . ?
C216 C217 1.432(3) . ?
C217 C218 1.405(3) . ?
C217 C222 1.490(2) . ?
C218 N47 1.283(2) . ?
C218 C219 1.466(3) . ?
C219 H21J 0.9600 . ?
C219 H21K 0.9600 . ?
C219 H21L 0.9600 . ?
C220 C221 1.526(2) . ?
C220 H22A 0.9600 . ?
C220 H22B 0.9600 . ?
C220 H22C 0.9600 . ?
C221 O20 1.294(2) . ?
C221 C222 1.395(3) . ?
C222 C223 1.344(2) . ?
C223 O19 1.301(2) . ?
C223 C224 1.512(2) . ?
C224 H22D 0.9600 . ?
C224 H22E 0.9600 . ?
C224 H22F 0.9600 . ?
C225 C226 1.515(3) . ?
C225 H22G 0.9600 . ?
C225 H22H 0.9600 . ?
C225 H22I 0.9600 . ?
C226 O9 1.193(2) . ?
C226 C227 1.376(3) . ?
C227 C228 1.463(3) . ?
C227 C232 1.515(2) . ?
C228 O10 1.232(2) . ?
C228 C229 1.477(3) . ?
C229 H22J 0.9600 . ?
C229 H22K 0.9600 . ?
C229 H22L 0.9600 . ?
C230 C231 1.504(3) . ?
C230 H23D 0.9600 . ?
C230 H23E 0.9600 . ?
C230 H23F 0.9600 . ?
C231 N39 1.254(2) . ?
C231 C232 1.357(2) . ?
C232 C233 1.362(3) . ?
C233 N40 1.256(2) . ?
C233 C234 1.516(2) . ?
C234 H23G 0.9600 . ?
C234 H23H 0.9600 . ?
C234 H23I 0.9600 . ?
C235 C236 1.485(2) . ?
C235 H23J 0.9600 . ?
C235 H23K 0.9600 . ?
C235 H23L 0.9600 . ?
C236 N38 1.250(3) . ?
C236 C237 1.473(3) . ?
C237 C238 1.390(3) . ?
C237 C242 1.505(3) . ?
C238 N37 1.340(3) . ?
C238 C239 1.515(3) . ?
C239 H23M 0.9600 . ?
C239 H23N 0.9600 . ?
C239 H23O 0.9600 . ?
C240 C241 1.500(2) . ?
C240 H24D 0.9600 . ?
C240 H24E 0.9600 . ?
C240 H24F 0.9600 . ?
C241 O24 1.301(2) . ?
C241 C242 1.374(2) . ?
C242 C243 1.378(3) . ?
C243 O23 1.257(2) . ?
C243 C244 1.510(2) . ?
C244 H24G 0.9600 . ?
C244 H24H 0.9600 . ?
C244 H24I 0.9600 . ?
C245 C246 1.504(2) . ?
C245 H24J 0.9600 . ?
C245 H24K 0.9600 . ?
C245 H24L 0.9600 . ?
C246 O15 1.294(2) . ?
C246 C247 1.353(3) . ?
C247 C248 1.415(2) . ?
C247 C252 1.503(2) . ?
C248 O16 1.262(2) . ?
C248 C249 1.505(3) . ?
C249 H24M 0.9600 . ?
C249 H24N 0.9600 . ?
C249 H24O 0.9600 . ?
C250 C251 1.502(2) . ?
C250 H25A 0.9600 . ?
C250 H25B 0.9600 . ?
C250 H25C 0.9600 . ?
C251 C252 1.311(3) . ?
C251 N41 1.359(2) . ?
C252 C253 1.396(3) . ?
C253 N42 1.317(2) . ?
C253 C254 1.500(2) . ?
C254 H25D 0.9600 . ?
C254 H25E 0.9600 . ?
C254 H25F 0.9600 . ?
C255 C256 1.507(2) . ?
C255 H25G 0.9600 . ?
C255 H25H 0.9600 . ?
C255 H25I 0.9600 . ?
C256 O5 1.328(2) . ?
C256 C257 1.381(2) . ?
C257 C258 1.394(2) . ?
C257 C262 1.507(2) . ?
C258 O6 1.274(2) . ?
C258 C259 1.501(2) . ?
C259 H25J 0.9600 . ?
C259 H25K 0.9600 . ?
C259 H25L 0.9600 . ?
C260 C261 1.509(2) . ?
C260 H26A 0.9600 . ?
C260 H26B 0.9600 . ?
C260 H26C 0.9600 . ?
C261 N43 1.297(2) . ?
C261 C262 1.349(3) . ?
C262 C263 1.401(2) . ?
C263 N44 1.331(3) . ?
C263 C264 1.505(2) . ?
C264 H26D 0.9600 . ?
C264 H26E 0.9600 . ?
C264 H26F 0.9600 . ?
C265 C266 1.472(5) . ?
C265 H26G 0.9600 . ?
C265 H26H 0.9600 . ?
C265 H26I 0.9600 . ?
C266 N49 1.162(5) . ?
C267 C268 1.422(4) . ?
C267 H26J 0.9600 . ?
C267 H26K 0.9600 . ?
C267 H26L 0.9600 . ?
C268 N50 1.192(4) . ?
C269 C270 1.418(5) . ?
C269 H26M 0.9600 . ?
C269 H26N 0.9600 . ?
C269 H26O 0.9600 . ?
C270 N51 1.250(4) . ?
C271 C272 1.361(4) . ?
C271 H27A 0.9600 . ?
C271 H27B 0.9600 . ?
C271 H27C 0.9600 . ?
C272 N52 1.209(4) . ?
C273 C274 1.436(5) . ?
C273 H27X 0.9600 . ?
C273 H27Y 0.9600 . ?
C273 H27Z 0.9600 . ?
C274 N53 1.164(5) . ?
C275 C276 1.546(5) . ?
C275 H27D 0.9600 . ?
C275 H27E 0.9600 . ?
C275 H27F 0.9600 . ?
C276 N54 0.998(5) . ?
F1 P1 1.6231(13) . ?
F2 P1 1.5952(14) . ?
F3 P1 1.6923(14) . ?
F4 P1 1.6274(13) . ?
F5 P1 1.7310(14) . ?
F6 P1 1.6567(13) . ?
F7 P2 1.7018(13) . ?
F8 P2 1.6442(12) . ?
F9 P2 1.6371(13) . ?
F10 P2 1.4611(13) . ?
F11 P2 1.4566(11) . ?
F12 P2 1.5115(12) . ?
F13 P3 1.5775(13) . ?
F14 P3 1.6291(13) . ?
F15 P3 1.5805(14) . ?
F16 P3 1.5994(13) . ?
F17 P3 1.7058(13) . ?
F18 P3 1.6475(14) . ?
F19 P4 1.6320(14) . ?
F20 P4 1.4853(13) . ?
F21 P4 1.4943(14) . ?
F22 P4 1.5148(13) . ?
F23 P4 1.5555(13) . ?
F24 P4 1.4753(14) . ?
F25 P5 1.5497(13) . ?
F26 P5 1.5812(13) . ?
F27 P5 1.5372(12) . ?
F28 P5 1.4339(14) . ?
F29 P5 1.5588(13) . ?
F30 P5 1.5430(12) . ?
F31 P6 1.5216(12) . ?
F32 P6 1.5664(12) . ?
F33 P6 1.5791(13) . ?
F34 P6 1.6783(12) . ?
F35 P6 1.6234(12) . ?
F36 P6 1.6439(13) . ?
F37 P7 1.6273(13) . ?
F38 P7 1.5638(13) . ?
F39 P7 1.4604(13) . ?
F40 P7 1.5765(13) . ?
F41 P7 1.5082(14) . ?
F42 P7 1.7109(14) . ?
F43 P8 1.7947(13) . ?
F44 P8 1.3628(14) . ?
F45 P8 1.6678(13) . ?
F46 P8 1.4736(13) . ?
F47 P8 1.6225(14) . ?
F48 P8 1.6254(13) . ?
F49 P9 1.5355(12) . ?
F50 P9 1.6451(12) . ?
F51 P9 1.5597(12) . ?
F52 P9 1.6500(13) . ?
F53 P9 1.5372(12) . ?
F54 P9 1.5677(12) . ?
F55 P10 1.4582(13) . ?
F56 P10 1.5395(14) . ?
F57 P10 1.5060(14) . ?
F58 P10 1.3908(12) . ?
F59 P10 1.5023(14) . ?
F60 P10 1.4234(14) . ?
F61 P11 1.5637(13) . ?
F62 P11 1.6758(13) . ?
F63 P11 1.6236(13) . ?
F64 P11 1.6484(13) . ?
F65 P11 1.6595(13) . ?
F66 P11 1.6101(13) . ?
F67 P12 1.539(2) . ?
F68 P12 1.4578(19) . ?
F69 P12 1.5442(19) . ?
F70 P12 1.5171(19) . ?
F71 P12 1.3740(19) . ?
F72 P12 1.4127(19) . ?
F73 P13 1.548(2) . ?
F74 P13 1.589(2) . ?
F75 P13 1.523(2) . ?
Fe1 O3 1.7772(14) . ?
Fe1 O2 1.9770(14) . ?
Fe1 O5 1.9939(14) . ?
Fe1 O4 1.9982(14) . ?
Fe1 O1 2.0001(13) . ?
Fe1 O6 2.0006(14) . ?
Fe2 O12 1.9904(14) . ?
Fe2 O9 2.0089(14) . ?
Fe2 O11 2.0182(14) . ?
Fe2 O10 2.0229(14) . ?
Fe2 O7 2.0301(14) . ?
Fe2 O8 2.0474(14) . ?
Fe3 O16 2.0035(14) . ?
Fe3 O18 2.0181(14) . ?
Fe3 O15 2.0288(15) . ?
Fe3 O13 2.0296(14) . ?
Fe3 O14 2.0540(14) . ?
Fe3 O17 2.0730(14) . ?
Fe4 O21 1.9574(14) . ?
Fe4 O19 1.9697(14) . ?
Fe4 O23 2.0092(14) . ?
Fe4 O22 2.0359(14) . ?
Fe4 O20 2.0511(14) . ?
Fe4 O24 2.0652(14) . ?
N1 Pd1 2.0529(17) . ?
N2 Pd1 1.9996(16) . ?
N3 Pd2 2.0308(16) . ?
N4 Pd2 1.9788(16) . ?
N5 Pd3 2.0475(16) . ?
N6 Pd3 2.0294(17) . ?
N7 Pd4 2.0276(16) . ?
N8 Pd4 2.0004(16) . ?
N9 Pd5 1.9961(17) . ?
N10 Pd5 2.0491(17) . ?
N11 Pd6 2.0565(17) . ?
N12 Pd6 2.0211(15) . ?
N13 Pd7 2.0220(16) . ?
N14 Pd7 2.0240(16) . ?
N15 Pd8 2.0378(17) . ?
N16 Pd8 2.0122(16) . ?
N17 Pd9 2.1025(17) . ?
N18 Pd9 2.0324(16) . ?
N19 Pd10 2.0010(17) . ?
N20 Pd10 2.0086(16) . ?
N21 Pd11 2.0395(16) . ?
N22 Pd11 2.0372(17) . ?
N23 Pd12 2.0224(17) . ?
N24 Pd12 1.9473(16) . ?
N25 N26 1.288(2) . ?
N25 Pd1 2.0731(17) . ?
N26 Pd2 2.0419(17) . ?
N27 N28 1.377(2) . ?
N27 Pd1 2.0345(16) . ?
N28 Pd2 2.0220(17) . ?
N29 N30 1.348(2) . ?
N29 Pd3 2.0092(16) . ?
N30 Pd4 2.0260(16) . ?
N31 N32 1.310(2) . ?
N31 Pd3 2.0232(17) . ?
N32 Pd4 2.0860(16) . ?
N33 N34 1.403(2) . ?
N33 Pd5 2.0761(16) . ?
N34 Pd6 2.0206(16) . ?
N35 N36 1.321(2) . ?
N35 Pd5 1.9980(16) . ?
N36 Pd6 2.0402(16) . ?
N37 N38 1.364(2) . ?
N37 Pd9 2.0677(17) . ?
N38 Pd10 2.1051(18) . ?
N39 N40 1.348(2) . ?
N39 Pd9 1.9975(16) . ?
N40 Pd10 2.0526(16) . ?
N41 N42 1.343(2) . ?
N41 Pd11 1.9978(16) . ?
N42 Pd12 2.0604(17) . ?
N43 N44 1.384(2) . ?
N43 Pd11 2.0776(17) . ?
N44 Pd12 2.0782(17) . ?
N45 N46 1.361(2) . ?
N45 Pd8 2.0152(17) . ?
N46 Pd7 2.0658(17) . ?
N47 N48 1.414(2) . ?
N47 Pd8 1.9967(17) . ?
N48 Pd7 2.0656(16) . ?
P13 F75 1.523(2) 2_755 ?
P13 F73 1.547(2) 2_755 ?
P13 F74 1.589(2) 2_755 ?
Pd1 Pd2 3.2387(3) . ?
Pd3 Pd4 3.2474(3) . ?
Pd5 Pd6 3.2512(3) . ?
Pd9 Pd10 3.1347(3) . ?
Pd11 Pd12 3.2594(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
N1 C1 C2 120.96(15) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C1 C2 C3 118.74(18) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 120.36(17) . . ?
C4 C3 C11 121.55(17) . . ?
C2 C3 C11 117.99(17) . . ?
C3 C4 C5 119.44(18) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.83(17) . . ?
N1 C5 C6 112.21(15) . . ?
C4 C5 C6 126.92(17) . . ?
C7 C6 N2 120.42(16) . . ?
C7 C6 C5 120.12(17) . . ?
N2 C6 C5 119.37(15) . . ?
C6 C7 C8 119.84(18) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 119.64(17) . . ?
C9 C8 C12 120.40(18) . . ?
C7 C8 C12 119.65(17) . . ?
C10 C9 C8 121.00(18) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 N2 120.08(16) . . ?
C9 C10 H10 120.0 . . ?
N2 C10 H10 120.0 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 119.08(17) . . ?
N3 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 120.07(19) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.17(17) . . ?
C16 C15 C23 120.7(2) . . ?
C14 C15 C23 118.90(19) . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N3 C17 C16 121.10(17) . . ?
N3 C17 C18 113.70(15) . . ?
C16 C17 C18 125.16(19) . . ?
N4 C18 C19 119.52(16) . . ?
N4 C18 C17 115.95(15) . . ?
C19 C18 C17 124.42(17) . . ?
C20 C19 C18 119.55(17) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.43(18) . . ?
C21 C20 C24 119.67(18) . . ?
C19 C20 C24 119.66(17) . . ?
C20 C21 C22 120.07(18) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
N4 C22 C21 120.12(16) . . ?
N4 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 120.13(17) . . ?
N5 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 115.20(17) . . ?
C27 C26 H26 122.4 . . ?
C25 C26 H26 122.4 . . ?
C26 C27 C28 119.77(18) . . ?
C26 C27 C35 117.21(17) . . ?
C28 C27 C35 122.24(18) . . ?
C29 C28 C27 121.48(19) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 N5 120.39(16) . . ?
C28 C29 C30 121.40(18) . . ?
N5 C29 C30 118.08(16) . . ?
N6 C30 C31 119.13(15) . . ?
N6 C30 C29 113.10(15) . . ?
C31 C30 C29 127.64(18) . . ?
C32 C31 C30 120.98(19) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 118.55(18) . . ?
C31 C32 C36 120.13(18) . . ?
C33 C32 C36 121.15(17) . . ?
C34 C33 C32 121.63(18) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 N6 119.11(16) . . ?
C33 C34 H34 120.4 . . ?
N6 C34 H34 120.4 . . ?
C27 C35 H35A 109.5 . . ?
C27 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C27 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C37 C38 119.37(16) . . ?
N7 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 119.32(18) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C40 C39 C38 120.88(17) . . ?
C40 C39 C47 120.92(18) . . ?
C38 C39 C47 118.19(18) . . ?
C39 C40 C41 119.54(17) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
N7 C41 C40 120.68(16) . . ?
N7 C41 C42 113.81(15) . . ?
C40 C41 C42 125.37(17) . . ?
C43 C42 C41 123.58(17) . . ?
C43 C42 N8 120.00(16) . . ?
C41 C42 N8 116.40(15) . . ?
C42 C43 C44 120.28(18) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 119.74(17) . . ?
C45 C44 C48 118.37(17) . . ?
C43 C44 C48 120.91(18) . . ?
C46 C45 C44 119.47(17) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 N8 121.11(15) . . ?
C45 C46 H46 119.4 . . ?
N8 C46 H46 119.4 . . ?
C39 C47 H47A 109.5 . . ?
C39 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C39 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N10 C49 C50 119.98(16) . . ?
N10 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.45(19) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 119.94(18) . . ?
C50 C51 C59 120.35(18) . . ?
C52 C51 C59 119.70(18) . . ?
C51 C52 C53 119.16(17) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
N10 C53 C52 119.63(16) . . ?
N10 C53 C54 115.36(15) . . ?
C52 C53 C54 125.01(17) . . ?
C55 C54 N9 119.40(17) . . ?
C55 C54 C53 124.93(18) . . ?
N9 C54 C53 115.62(15) . . ?
C56 C55 C54 120.84(19) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C57 120.09(17) . . ?
C55 C56 C60 120.04(17) . . ?
C57 C56 C60 119.71(17) . . ?
C56 C57 C58 118.53(18) . . ?
C56 C57 H57 120.7 . . ?
C58 C57 H57 120.7 . . ?
N9 C58 C57 120.75(16) . . ?
N9 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C51 C59 H59A 109.5 . . ?
C51 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C51 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N11 C61 C62 120.45(15) . . ?
N11 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C63 C62 C61 119.57(17) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 120.95(17) . . ?
C62 C63 C71 119.64(17) . . ?
C64 C63 C71 119.10(16) . . ?
C65 C64 C63 118.59(17) . . ?
C65 C64 H64 120.7 . . ?
C63 C64 H64 120.7 . . ?
C64 C65 N11 120.87(15) . . ?
C64 C65 C66 123.83(16) . . ?
N11 C65 C66 115.28(15) . . ?
C67 C66 N12 120.46(16) . . ?
C67 C66 C65 123.36(17) . . ?
N12 C66 C65 115.96(14) . . ?
C66 C67 C68 120.40(18) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C69 C68 C67 119.80(17) . . ?
C69 C68 C72 119.71(18) . . ?
C67 C68 C72 120.16(17) . . ?
C68 C69 C70 119.99(17) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
N12 C70 C69 119.41(15) . . ?
N12 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
C63 C71 H71A 109.5 . . ?
C63 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C63 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C68 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N14 120.49(17) . . ?
C74 C73 H73 119.8 . . ?
N14 C73 H73 119.8 . . ?
C73 C74 C75 119.04(17) . . ?
C73 C74 H74 120.5 . . ?
C75 C74 H74 120.5 . . ?
C76 C75 C74 120.57(17) . . ?
C76 C75 C83 120.61(18) . . ?
C74 C75 C83 118.81(17) . . ?
C75 C76 C77 118.99(18) . . ?
C75 C76 H76 120.5 . . ?
C77 C76 H76 120.5 . . ?
N14 C77 C76 121.00(16) . . ?
N14 C77 C78 118.84(16) . . ?
C76 C77 C78 120.16(18) . . ?
N13 C78 C79 121.34(15) . . ?
N13 C78 C77 111.07(15) . . ?
C79 C78 C77 127.24(17) . . ?
C78 C79 C80 119.30(17) . . ?
C78 C79 H79 120.3 . . ?
C80 C79 H79 120.3 . . ?
C81 C80 C79 119.47(17) . . ?
C81 C80 C84 119.90(16) . . ?
C79 C80 C84 120.62(17) . . ?
C80 C81 C82 119.57(16) . . ?
C80 C81 H81 120.2 . . ?
C82 C81 H81 120.2 . . ?
N13 C82 C81 119.84(15) . . ?
N13 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C75 C83 H83A 109.5 . . ?
C75 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C75 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C84 H84A 109.5 . . ?
C80 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C80 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N16 C85 C86 120.58(16) . . ?
N16 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C87 C86 C85 118.44(18) . . ?
C87 C86 H86 120.8 . . ?
C85 C86 H86 120.8 . . ?
C86 C87 C88 121.30(19) . . ?
C86 C87 C95 118.63(17) . . ?
C88 C87 C95 119.75(18) . . ?
C89 C88 C87 120.83(19) . . ?
C89 C88 H88 119.6 . . ?
C87 C88 H88 119.6 . . ?
C88 C89 N16 118.13(15) . . ?
C88 C89 C90 125.00(18) . . ?
N16 C89 C90 116.50(15) . . ?
N15 C90 C91 119.34(16) . . ?
N15 C90 C89 109.95(15) . . ?
C91 C90 C89 130.18(18) . . ?
C92 C91 C90 120.7(2) . . ?
C92 C91 H91 119.7 . . ?
C90 C91 H91 119.7 . . ?
C91 C92 C93 120.51(18) . . ?
C91 C92 C96 121.00(19) . . ?
C93 C92 C96 118.40(17) . . ?
C92 C93 C94 119.57(17) . . ?
C92 C93 H93 120.2 . . ?
C94 C93 H93 120.2 . . ?
N15 C94 C93 119.33(17) . . ?
N15 C94 H94 120.3 . . ?
C93 C94 H94 120.3 . . ?
C87 C95 H95A 109.5 . . ?
C87 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C87 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C92 C96 H96A 109.5 . . ?
C92 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C92 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N18 C97 C98 121.00(17) . . ?
N18 C97 H97 119.5 . . ?
C98 C97 H97 119.5 . . ?
C99 C98 C97 118.7(2) . . ?
C99 C98 H98 120.7 . . ?
C97 C98 H98 120.7 . . ?
C98 C99 C100 121.21(18) . . ?
C98 C99 C107 119.52(19) . . ?
C100 C99 C107 119.27(17) . . ?
C99 C100 C101 119.79(17) . . ?
C99 C100 H100 120.1 . . ?
C101 C100 H100 120.1 . . ?
N18 C101 C100 119.35(15) . . ?
N18 C101 C102 116.93(14) . . ?
C100 C101 C102 123.70(15) . . ?
C103 C102 N17 120.62(17) . . ?
C103 C102 C101 124.89(17) . . ?
N17 C102 C101 114.45(15) . . ?
C104 C103 C102 119.87(18) . . ?
C104 C103 H103 120.1 . . ?
C102 C103 H103 120.1 . . ?
C103 C104 C105 120.12(19) . . ?
C103 C104 C108 119.88(18) . . ?
C105 C104 C108 120.0(2) . . ?
C106 C105 C104 119.64(19) . . ?
C106 C105 H105 120.2 . . ?
C104 C105 H105 120.2 . . ?
C105 C106 N17 120.94(16) . . ?
C105 C106 H106 119.5 . . ?
N17 C106 H106 119.5 . . ?
C99 C107 H10A 109.5 . . ?
C99 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C99 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C104 C108 H10D 109.5 . . ?
C104 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C104 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
N20 C109 C110 120.74(16) . . ?
N20 C109 H109 119.6 . . ?
C110 C109 H109 119.6 . . ?
C109 C110 C111 120.12(18) . . ?
C109 C110 H110 119.9 . . ?
C111 C110 H110 119.9 . . ?
C112 C111 C110 119.47(17) . . ?
C112 C111 C119 120.38(17) . . ?
C110 C111 C119 120.15(18) . . ?
C113 C112 C111 120.18(18) . . ?
C113 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
C112 C113 N20 120.26(17) . . ?
C112 C113 C114 124.03(18) . . ?
N20 C113 C114 115.13(15) . . ?
C115 C114 N19 119.11(16) . . ?
C115 C114 C113 127.56(17) . . ?
N19 C114 C113 113.26(15) . . ?
C116 C115 C114 120.81(18) . . ?
C116 C115 H115 119.6 . . ?
C114 C115 H115 119.6 . . ?
C115 C116 C117 119.22(19) . . ?
C115 C116 C120 120.81(17) . . ?
C117 C116 C120 119.97(18) . . ?
C118 C117 C116 119.4(2) . . ?
C118 C117 H117 120.3 . . ?
C116 C117 H117 120.3 . . ?
N19 C118 C117 120.99(16) . . ?
N19 C118 H118 119.5 . . ?
C117 C118 H118 119.5 . . ?
C111 C119 H11D 109.5 . . ?
C111 C119 H11E 109.5 . . ?
H11D C119 H11E 109.5 . . ?
C111 C119 H11F 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C116 C120 H12D 109.5 . . ?
C116 C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C116 C120 H12F 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
N21 C121 C122 119.02(16) . . ?
N21 C121 H121 120.5 . . ?
C122 C121 H121 120.5 . . ?
C123 C122 C121 120.76(18) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C122 C123 C124 119.60(17) . . ?
C122 C123 C131 120.28(17) . . ?
C124 C123 C131 120.06(18) . . ?
C125 C124 C123 119.69(18) . . ?
C125 C124 H124 120.2 . . ?
C123 C124 H124 120.2 . . ?
N21 C125 C124 120.63(16) . . ?
N21 C125 C126 113.33(14) . . ?
C124 C125 C126 126.04(18) . . ?
C127 C126 N22 120.01(16) . . ?
C127 C126 C125 125.01(18) . . ?
N22 C126 C125 114.78(16) . . ?
C128 C127 C126 120.10(18) . . ?
C128 C127 H127 119.9 . . ?
C126 C127 H127 119.9 . . ?
C127 C128 C129 120.30(19) . . ?
C127 C128 C132 119.53(17) . . ?
C129 C128 C132 119.94(18) . . ?
C130 C129 C128 119.84(18) . . ?
C130 C129 H129 120.1 . . ?
C128 C129 H129 120.1 . . ?
C129 C130 N22 119.98(15) . . ?
C129 C130 H130 120.0 . . ?
N22 C130 H130 120.0 . . ?
C123 C131 H13A 109.5 . . ?
C123 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C123 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C128 C132 H13D 109.5 . . ?
C128 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C128 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
N23 C133 C134 120.07(16) . . ?
N23 C133 H133 120.0 . . ?
C134 C133 H133 120.0 . . ?
C135 C134 C133 119.12(18) . . ?
C135 C134 H134 120.4 . . ?
C133 C134 H134 120.4 . . ?
C134 C135 C136 120.48(18) . . ?
C134 C135 C143 118.85(18) . . ?
C136 C135 C143 120.2(2) . . ?
C135 C136 C137 119.3(2) . . ?
C135 C136 H136 120.4 . . ?
C137 C136 H136 120.4 . . ?
N23 C137 C136 120.85(15) . . ?
N23 C137 C138 112.18(15) . . ?
C136 C137 C138 126.89(19) . . ?
C139 C138 N24 120.58(16) . . ?
C139 C138 C137 121.87(17) . . ?
N24 C138 C137 117.38(15) . . ?
C138 C139 C140 119.19(17) . . ?
C138 C139 H139 120.4 . . ?
C140 C139 H139 120.4 . . ?
C139 C140 C141 121.22(18) . . ?
C139 C140 C144 119.48(17) . . ?
C141 C140 C144 118.75(17) . . ?
C142 C141 C140 118.42(18) . . ?
C142 C141 H141 120.8 . . ?
C140 C141 H141 120.8 . . ?
N24 C142 C141 120.64(16) . . ?
N24 C142 H142 119.7 . . ?
C141 C142 H142 119.7 . . ?
C135 C143 H14A 109.5 . . ?
C135 C143 H14B 109.5 . . ?
H14A C143 H14B 109.5 . . ?
C135 C143 H14C 109.5 . . ?
H14A C143 H14C 109.5 . . ?
H14B C143 H14C 109.5 . . ?
C140 C144 H14D 109.5 . . ?
C140 C144 H14E 109.5 . . ?
H14D C144 H14E 109.5 . . ?
C140 C144 H14F 109.5 . . ?
H14D C144 H14F 109.5 . . ?
H14E C144 H14F 109.5 . . ?
C146 C145 H14G 109.5 . . ?
C146 C145 H14H 109.5 . . ?
H14G C145 H14H 109.5 . . ?
C146 C145 H14I 109.5 . . ?
H14G C145 H14I 109.5 . . ?
H14H C145 H14I 109.5 . . ?
O21 C146 C147 127.20(16) . . ?
O21 C146 C145 112.58(15) . . ?
C147 C146 C145 120.22(16) . . ?
C152 C147 C146 122.73(17) . . ?
C152 C147 C148 119.64(17) . . ?
C146 C147 C148 117.55(16) . . ?
O22 C148 C147 128.10(17) . . ?
O22 C148 C149 114.85(16) . . ?
C147 C148 C149 116.86(15) . . ?
C148 C149 H14J 109.5 . . ?
C148 C149 H14K 109.5 . . ?
H14J C149 H14K 109.5 . . ?
C148 C149 H14L 109.5 . . ?
H14J C149 H14L 109.5 . . ?
H14K C149 H14L 109.5 . . ?
C151 C150 H15A 109.5 . . ?
C151 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C151 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
N25 C151 C152 114.90(16) . . ?
N25 C151 C150 131.25(17) . . ?
C152 C151 C150 113.83(16) . . ?
C147 C152 C151 136.28(18) . . ?
C147 C152 C153 130.40(17) . . ?
C151 C152 C153 91.97(15) . . ?
N26 C153 C152 112.39(15) . . ?
N26 C153 C154 127.63(16) . . ?
C152 C153 C154 119.90(16) . . ?
C153 C154 H15D 109.5 . . ?
C153 C154 H15E 109.5 . . ?
H15D C154 H15E 109.5 . . ?
C153 C154 H15F 109.5 . . ?
H15D C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
C156 C155 H15G 109.5 . . ?
C156 C155 H15H 109.5 . . ?
H15G C155 H15H 109.5 . . ?
C156 C155 H15I 109.5 . . ?
H15G C155 H15I 109.5 . . ?
H15H C155 H15I 109.5 . . ?
N27 C156 C157 110.45(15) . . ?
N27 C156 C155 121.82(14) . . ?
C157 C156 C155 127.70(17) . . ?
C156 C157 C158 101.14(16) . . ?
C156 C157 C162 132.62(17) . . ?
C158 C157 C162 126.06(16) . . ?
N28 C158 C157 112.21(14) . . ?
N28 C158 C159 124.09(16) . . ?
C157 C158 C159 123.64(16) . . ?
C158 C159 H15J 109.5 . . ?
C158 C159 H15K 109.5 . . ?
H15J C159 H15K 109.5 . . ?
C158 C159 H15L 109.5 . . ?
H15J C159 H15L 109.5 . . ?
H15K C159 H15L 109.5 . . ?
C161 C160 H16A 109.5 . . ?
C161 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C161 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
O2 C161 C162 124.70(17) . . ?
O2 C161 C160 116.87(15) . . ?
C162 C161 C160 118.38(16) . . ?
C163 C162 C161 120.83(16) . . ?
C163 C162 C157 120.69(16) . . ?
C161 C162 C157 118.12(16) . . ?
O1 C163 C162 123.23(16) . . ?
O1 C163 C164 112.13(15) . . ?
C162 C163 C164 124.59(16) . . ?
C163 C164 H16D 109.5 . . ?
C163 C164 H16E 109.5 . . ?
H16D C164 H16E 109.5 . . ?
C163 C164 H16F 109.5 . . ?
H16D C164 H16F 109.5 . . ?
H16E C164 H16F 109.5 . . ?
C166 C165 H16G 109.5 . . ?
C166 C165 H16H 109.5 . . ?
H16G C165 H16H 109.5 . . ?
C166 C165 H16I 109.5 . . ?
H16G C165 H16I 109.5 . . ?
H16H C165 H16I 109.5 . . ?
C167 C166 C165 122.27(17) . . ?
C167 C166 O3 118.21(14) . . ?
C165 C166 O3 119.52(14) . . ?
C168 C167 C166 119.62(18) . . ?
C168 C167 C172 124.02(18) . . ?
C166 C167 C172 116.34(15) . . ?
C167 C168 O4 131.35(17) . . ?
C167 C168 C169 122.83(17) . . ?
O4 C168 C169 105.72(13) . . ?
C168 C169 H16J 109.5 . . ?
C168 C169 H16K 109.5 . . ?
H16J C169 H16K 109.5 . . ?
C168 C169 H16L 109.5 . . ?
H16J C169 H16L 109.5 . . ?
H16K C169 H16L 109.5 . . ?
C171 C170 H17A 109.5 . . ?
C171 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C171 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C172 C171 N30 109.42(16) . . ?
C172 C171 C170 129.81(17) . . ?
N30 C171 C170 120.14(15) . . ?
C171 C172 C173 105.76(17) . . ?
C171 C172 C167 123.55(18) . . ?
C173 C172 C167 130.39(17) . . ?
N29 C173 C172 109.26(15) . . ?
N29 C173 C174 123.83(15) . . ?
C172 C173 C174 126.90(17) . . ?
C173 C174 H17D 109.5 . . ?
C173 C174 H17E 109.5 . . ?
H17D C174 H17E 109.5 . . ?
C173 C174 H17F 109.5 . . ?
H17D C174 H17F 109.5 . . ?
H17E C174 H17F 109.5 . . ?
C176 C175 H17G 109.5 . . ?
C176 C175 H17H 109.5 . . ?
H17G C175 H17H 109.5 . . ?
C176 C175 H17I 109.5 . . ?
H17G C175 H17I 109.5 . . ?
H17H C175 H17I 109.5 . . ?
N31 C176 C177 106.02(15) . . ?
N31 C176 C175 127.23(16) . . ?
C177 C176 C175 126.31(16) . . ?
C178 C177 C176 105.13(16) . . ?
C178 C177 C182 129.34(18) . . ?
C176 C177 C182 125.39(17) . . ?
N32 C178 C177 107.58(16) . . ?
N32 C178 C179 126.53(15) . . ?
C177 C178 C179 125.45(17) . . ?
C178 C179 H17J 109.5 . . ?
C178 C179 H17K 109.5 . . ?
H17J C179 H17K 109.5 . . ?
C178 C179 H17L 109.5 . . ?
H17J C179 H17L 109.5 . . ?
H17K C179 H17L 109.5 . . ?
C181 C180 H18A 109.5 . . ?
C181 C180 H18B 109.5 . . ?
H18A C180 H18B 109.5 . . ?
C181 C180 H18C 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
O7 C181 C182 129.87(17) . . ?
O7 C181 C180 111.73(17) . . ?
C182 C181 C180 118.39(17) . . ?
C181 C182 C183 119.04(16) . . ?
C181 C182 C177 121.34(17) . . ?
C183 C182 C177 119.20(17) . . ?
O8 C183 C184 116.35(16) . . ?
O8 C183 C182 122.72(17) . . ?
C184 C183 C182 120.15(16) . . ?
C183 C184 H18D 109.5 . . ?
C183 C184 H18E 109.5 . . ?
H18D C184 H18E 109.5 . . ?
C183 C184 H18F 109.5 . . ?
H18D C184 H18F 109.5 . . ?
H18E C184 H18F 109.5 . . ?
C186 C185 H18G 109.5 . . ?
C186 C185 H18H 109.5 . . ?
H18G C185 H18H 109.5 . . ?
C186 C185 H18I 109.5 . . ?
H18G C185 H18I 109.5 . . ?
H18H C185 H18I 109.5 . . ?
O12 C186 C187 124.49(16) . . ?
O12 C186 C185 114.20(14) . . ?
C187 C186 C185 120.65(16) . . ?
C186 C187 C192 123.31(16) . . ?
C186 C187 C188 116.22(16) . . ?
C192 C187 C188 120.21(16) . . ?
O11 C188 C187 130.16(16) . . ?
O11 C188 C189 114.20(15) . . ?
C187 C188 C189 115.44(15) . . ?
C188 C189 H18J 109.5 . . ?
C188 C189 H18K 109.5 . . ?
H18J C189 H18K 109.5 . . ?
C188 C189 H18L 109.5 . . ?
H18J C189 H18L 109.5 . . ?
H18K C189 H18L 109.5 . . ?
C191 C190 H19A 109.5 . . ?
C191 C190 H19B 109.5 . . ?
H19A C190 H19B 109.5 . . ?
C191 C190 H19C 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
N33 C191 C192 109.00(15) . . ?
N33 C191 C190 125.03(16) . . ?
C192 C191 C190 125.87(16) . . ?
C193 C192 C191 101.43(15) . . ?
C193 C192 C187 128.08(17) . . ?
C191 C192 C187 129.23(17) . . ?
N34 C193 C192 112.31(16) . . ?
N34 C193 C194 124.72(16) . . ?
C192 C193 C194 121.72(17) . . ?
C193 C194 H19D 109.5 . . ?
C193 C194 H19E 109.5 . . ?
H19D C194 H19E 109.5 . . ?
C193 C194 H19F 109.5 . . ?
H19D C194 H19F 109.5 . . ?
H19E C194 H19F 109.5 . . ?
C196 C195 H19X 109.5 . . ?
C196 C195 H19Y 109.5 . . ?
H19X C195 H19Y 109.5 . . ?
C196 C195 H19Z 109.5 . . ?
H19X C195 H19Z 109.5 . . ?
H19Y C195 H19Z 109.5 . . ?
N36 C196 C197 113.46(16) . . ?
N36 C196 C195 120.55(17) . . ?
C197 C196 C195 120.13(17) . . ?
C196 C197 C198 98.39(16) . . ?
C196 C197 C202 132.89(16) . . ?
C198 C197 C202 128.11(16) . . ?
N35 C198 C197 111.68(15) . . ?
N35 C198 C199 124.07(15) . . ?
C197 C198 C199 123.93(16) . . ?
C198 C199 H19J 109.5 . . ?
C198 C199 H19K 109.5 . . ?
H19J C199 H19K 109.5 . . ?
C198 C199 H19L 109.5 . . ?
H19J C199 H19L 109.5 . . ?
H19K C199 H19L 109.5 . . ?
C201 C200 H20A 109.5 . . ?
C201 C200 H20B 109.5 . . ?
H20A C200 H20B 109.5 . . ?
C201 C200 H20C 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
O13 C201 C202 126.25(17) . . ?
O13 C201 C200 112.23(14) . . ?
C202 C201 C200 121.34(15) . . ?
C201 C202 C203 120.89(17) . . ?
C201 C202 C197 117.13(14) . . ?
C203 C202 C197 121.83(14) . . ?
O14 C203 C202 124.13(16) . . ?
O14 C203 C204 115.61(16) . . ?
C202 C203 C204 120.26(16) . . ?
C203 C204 H20D 109.5 . . ?
C203 C204 H20E 109.5 . . ?
H20D C204 H20E 109.5 . . ?
C203 C204 H20F 109.5 . . ?
H20D C204 H20F 109.5 . . ?
H20E C204 H20F 109.5 . . ?
C206 C205 H20G 109.5 . . ?
C206 C205 H20H 109.5 . . ?
H20G C205 H20H 109.5 . . ?
C206 C205 H20I 109.5 . . ?
H20G C205 H20I 109.5 . . ?
H20H C205 H20I 109.5 . . ?
O18 C206 C207 129.33(18) . . ?
O18 C206 C205 112.64(16) . . ?
C207 C206 C205 117.97(17) . . ?
C206 C207 C208 116.55(17) . . ?
C206 C207 C212 125.83(18) . . ?
C208 C207 C212 117.26(16) . . ?
O17 C208 C207 129.40(16) . . ?
O17 C208 C209 110.27(16) . . ?
C207 C208 C209 119.79(17) . . ?
C208 C209 H20J 109.5 . . ?
C208 C209 H20K 109.5 . . ?
H20J C209 H20K 109.5 . . ?
C208 C209 H20L 109.5 . . ?
H20J C209 H20L 109.5 . . ?
H20K C209 H20L 109.5 . . ?
C211 C210 H21A 109.5 . . ?
C211 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C211 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
N46 C211 C212 104.53(17) . . ?
N46 C211 C210 122.16(17) . . ?
C212 C211 C210 133.21(18) . . ?
C211 C212 C213 107.94(17) . . ?
C211 C212 C207 121.90(18) . . ?
C213 C212 C207 130.02(17) . . ?
N45 C213 C212 104.80(17) . . ?
N45 C213 C214 128.85(19) . . ?
C212 C213 C214 126.34(17) . . ?
C213 C214 H21D 109.5 . . ?
C213 C214 H21E 109.5 . . ?
H21D C214 H21E 109.5 . . ?
C213 C214 H21F 109.5 . . ?
H21D C214 H21F 109.5 . . ?
H21E C214 H21F 109.5 . . ?
C216 C215 H21G 109.5 . . ?
C216 C215 H21H 109.5 . . ?
H21G C215 H21H 109.5 . . ?
C216 C215 H21I 109.5 . . ?
H21G C215 H21I 109.5 . . ?
H21H C215 H21I 109.5 . . ?
N48 C216 C217 110.93(18) . . ?
N48 C216 C215 121.42(17) . . ?
C217 C216 C215 127.46(16) . . ?
C218 C217 C216 99.72(16) . . ?
C218 C217 C222 138.37(18) . . ?
C216 C217 C222 121.24(17) . . ?
N47 C218 C217 115.04(18) . . ?
N47 C218 C219 119.44(18) . . ?
C217 C218 C219 125.29(17) . . ?
C218 C219 H21J 109.5 . . ?
C218 C219 H21K 109.5 . . ?
H21J C219 H21K 109.5 . . ?
C218 C219 H21L 109.5 . . ?
H21J C219 H21L 109.5 . . ?
H21K C219 H21L 109.5 . . ?
C221 C220 H22A 109.5 . . ?
C221 C220 H22B 109.5 . . ?
H22A C220 H22B 109.5 . . ?
C221 C220 H22C 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
O20 C221 C222 122.81(17) . . ?
O20 C221 C220 115.34(16) . . ?
C222 C221 C220 121.85(17) . . ?
C223 C222 C221 124.05(18) . . ?
C223 C222 C217 119.01(17) . . ?
C221 C222 C217 116.74(16) . . ?
O19 C223 C222 125.27(18) . . ?
O19 C223 C224 109.74(16) . . ?
C222 C223 C224 124.93(17) . . ?
C223 C224 H22D 109.5 . . ?
C223 C224 H22E 109.5 . . ?
H22D C224 H22E 109.5 . . ?
C223 C224 H22F 109.5 . . ?
H22D C224 H22F 109.5 . . ?
H22E C224 H22F 109.5 . . ?
C226 C225 H22G 109.5 . . ?
C226 C225 H22H 109.5 . . ?
H22G C225 H22H 109.5 . . ?
C226 C225 H22I 109.5 . . ?
H22G C225 H22I 109.5 . . ?
H22H C225 H22I 109.5 . . ?
O9 C226 C227 130.73(19) . . ?
O9 C226 C225 114.73(17) . . ?
C227 C226 C225 113.96(16) . . ?
C226 C227 C228 118.67(17) . . ?
C226 C227 C232 121.44(17) . . ?
C228 C227 C232 119.86(17) . . ?
O10 C228 C227 121.72(18) . . ?
O10 C228 C229 115.47(17) . . ?
C227 C228 C229 122.39(16) . . ?
C228 C229 H22J 109.5 . . ?
C228 C229 H22K 109.5 . . ?
H22J C229 H22K 109.5 . . ?
C228 C229 H22L 109.5 . . ?
H22J C229 H22L 109.5 . . ?
H22K C229 H22L 109.5 . . ?
C231 C230 H23D 109.5 . . ?
C231 C230 H23E 109.5 . . ?
H23D C230 H23E 109.5 . . ?
C231 C230 H23F 109.5 . . ?
H23D C230 H23F 109.5 . . ?
H23E C230 H23F 109.5 . . ?
N39 C231 C232 117.68(19) . . ?
N39 C231 C230 115.93(17) . . ?
C232 C231 C230 126.35(17) . . ?
C231 C232 C233 98.80(17) . . ?
C231 C232 C227 134.07(18) . . ?
C233 C232 C227 126.47(17) . . ?
N40 C233 C232 110.20(17) . . ?
N40 C233 C234 128.00(18) . . ?
C232 C233 C234 121.75(16) . . ?
C233 C234 H23G 109.5 . . ?
C233 C234 H23H 109.5 . . ?
H23G C234 H23H 109.5 . . ?
C233 C234 H23I 109.5 . . ?
H23G C234 H23I 109.5 . . ?
H23H C234 H23I 109.5 . . ?
C236 C235 H23J 109.5 . . ?
C236 C235 H23K 109.5 . . ?
H23J C235 H23K 109.5 . . ?
C236 C235 H23L 109.5 . . ?
H23J C235 H23L 109.5 . . ?
H23K C235 H23L 109.5 . . ?
N38 C236 C237 106.01(17) . . ?
N38 C236 C235 128.99(18) . . ?
C237 C236 C235 124.97(17) . . ?
C238 C237 C236 106.79(17) . . ?
C238 C237 C242 127.16(18) . . ?
C236 C237 C242 125.97(17) . . ?
N37 C238 C237 104.69(17) . . ?
N37 C238 C239 120.82(17) . . ?
C237 C238 C239 133.42(18) . . ?
C238 C239 H23M 109.5 . . ?
C238 C239 H23N 109.5 . . ?
H23M C239 H23N 109.5 . . ?
C238 C239 H23O 109.5 . . ?
H23M C239 H23O 109.5 . . ?
H23N C239 H23O 109.5 . . ?
C241 C240 H24D 109.5 . . ?
C241 C240 H24E 109.5 . . ?
H24D C240 H24E 109.5 . . ?
C241 C240 H24F 109.5 . . ?
H24D C240 H24F 109.5 . . ?
H24E C240 H24F 109.5 . . ?
O24 C241 C242 123.77(18) . . ?
O24 C241 C240 111.71(16) . . ?
C242 C241 C240 124.34(18) . . ?
C241 C242 C243 122.81(19) . . ?
C241 C242 C237 118.43(17) . . ?
C243 C242 C237 118.74(17) . . ?
O23 C243 C242 124.04(17) . . ?
O23 C243 C244 112.72(16) . . ?
C242 C243 C244 123.22(18) . . ?
C243 C244 H24G 109.5 . . ?
C243 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C243 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C246 C245 H24J 109.5 . . ?
C246 C245 H24K 109.5 . . ?
H24J C245 H24K 109.5 . . ?
C246 C245 H24L 109.5 . . ?
H24J C245 H24L 109.5 . . ?
H24K C245 H24L 109.5 . . ?
O15 C246 C247 129.64(18) . . ?
O15 C246 C245 111.43(17) . . ?
C247 C246 C245 118.90(17) . . ?
C246 C247 C248 120.00(17) . . ?
C246 C247 C252 120.20(17) . . ?
C248 C247 C252 119.57(17) . . ?
O16 C248 C247 123.27(17) . . ?
O16 C248 C249 117.49(17) . . ?
C247 C248 C249 119.18(17) . . ?
C248 C249 H24M 109.5 . . ?
C248 C249 H24N 109.5 . . ?
H24M C249 H24N 109.5 . . ?
C248 C249 H24O 109.5 . . ?
H24M C249 H24O 109.5 . . ?
H24N C249 H24O 109.5 . . ?
C251 C250 H25A 109.5 . . ?
C251 C250 H25B 109.5 . . ?
H25A C250 H25B 109.5 . . ?
C251 C250 H25C 109.5 . . ?
H25A C250 H25C 109.5 . . ?
H25B C250 H25C 109.5 . . ?
C252 C251 N41 113.10(17) . . ?
C252 C251 C250 125.47(17) . . ?
N41 C251 C250 121.36(16) . . ?
C251 C252 C253 104.78(17) . . ?
C251 C252 C247 123.77(17) . . ?
C253 C252 C247 130.37(17) . . ?
N42 C253 C252 106.99(16) . . ?
N42 C253 C254 122.55(17) . . ?
C252 C253 C254 130.29(17) . . ?
C253 C254 H25D 109.5 . . ?
C253 C254 H25E 109.5 . . ?
H25D C254 H25E 109.5 . . ?
C253 C254 H25F 109.5 . . ?
H25D C254 H25F 109.5 . . ?
H25E C254 H25F 109.5 . . ?
C256 C255 H25G 109.5 . . ?
C256 C255 H25H 109.5 . . ?
H25G C255 H25H 109.5 . . ?
C256 C255 H25I 109.5 . . ?
H25G C255 H25I 109.5 . . ?
H25H C255 H25I 109.5 . . ?
O5 C256 C257 127.62(17) . . ?
O5 C256 C255 112.49(15) . . ?
C257 C256 C255 119.71(17) . . ?
C256 C257 C258 119.66(17) . . ?
C256 C257 C262 119.49(16) . . ?
C258 C257 C262 119.85(16) . . ?
O6 C258 C257 127.41(17) . . ?
O6 C258 C259 111.51(16) . . ?
C257 C258 C259 120.89(17) . . ?
C258 C259 H25J 109.5 . . ?
C258 C259 H25K 109.5 . . ?
H25J C259 H25K 109.5 . . ?
C258 C259 H25L 109.5 . . ?
H25J C259 H25L 109.5 . . ?
H25K C259 H25L 109.5 . . ?
C261 C260 H26A 109.5 . . ?
C261 C260 H26B 109.5 . . ?
H26A C260 H26B 109.5 . . ?
C261 C260 H26C 109.5 . . ?
H26A C260 H26C 109.5 . . ?
H26B C260 H26C 109.5 . . ?
N43 C261 C262 109.14(17) . . ?
N43 C261 C260 120.94(17) . . ?
C262 C261 C260 128.86(17) . . ?
C261 C262 C263 106.74(17) . . ?
C261 C262 C257 124.84(17) . . ?
C263 C262 C257 128.22(17) . . ?
N44 C263 C262 106.04(17) . . ?
N44 C263 C264 120.71(17) . . ?
C262 C263 C264 133.12(18) . . ?
C263 C264 H26D 109.5 . . ?
C263 C264 H26E 109.5 . . ?
H26D C264 H26E 109.5 . . ?
C263 C264 H26F 109.5 . . ?
H26D C264 H26F 109.5 . . ?
H26E C264 H26F 109.5 . . ?
C266 C265 H26G 109.5 . . ?
C266 C265 H26H 109.5 . . ?
H26G C265 H26H 109.5 . . ?
C266 C265 H26I 109.5 . . ?
H26G C265 H26I 109.5 . . ?
H26H C265 H26I 109.5 . . ?
N49 C266 C265 173.2(4) . . ?
C268 C267 H26J 109.5 . . ?
C268 C267 H26K 109.5 . . ?
H26J C267 H26K 109.5 . . ?
C268 C267 H26L 109.5 . . ?
H26J C267 H26L 109.5 . . ?
H26K C267 H26L 109.5 . . ?
N50 C268 C267 175.0(4) . . ?
C270 C269 H26M 109.5 . . ?
C270 C269 H26N 109.5 . . ?
H26M C269 H26N 109.5 . . ?
C270 C269 H26O 109.5 . . ?
H26M C269 H26O 109.5 . . ?
H26N C269 H26O 109.5 . . ?
N51 C270 C269 176.1(4) . . ?
C272 C271 H27A 109.5 . . ?
C272 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C272 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
N52 C272 C271 176.6(4) . . ?
C274 C273 H27X 109.5 . . ?
C274 C273 H27Y 109.5 . . ?
H27X C273 H27Y 109.5 . . ?
C274 C273 H27Z 109.5 . . ?
H27X C273 H27Z 109.5 . . ?
H27Y C273 H27Z 109.5 . . ?
N53 C274 C273 175.1(4) . . ?
C276 C275 H27D 109.5 . . ?
C276 C275 H27E 109.5 . . ?
H27D C275 H27E 109.5 . . ?
C276 C275 H27F 109.5 . . ?
H27D C275 H27F 109.5 . . ?
H27E C275 H27F 109.5 . . ?
N54 C276 C275 167.5(5) . . ?
O3 Fe1 O2 83.18(6) . . ?
O3 Fe1 O5 88.62(6) . . ?
O2 Fe1 O5 83.84(5) . . ?
O3 Fe1 O4 88.87(6) . . ?
O2 Fe1 O4 172.04(6) . . ?
O5 Fe1 O4 96.19(5) . . ?
O3 Fe1 O1 93.26(6) . . ?
O2 Fe1 O1 85.48(5) . . ?
O5 Fe1 O1 168.86(6) . . ?
O4 Fe1 O1 94.83(5) . . ?
O3 Fe1 O6 175.77(6) . . ?
O2 Fe1 O6 95.35(6) . . ?
O5 Fe1 O6 87.28(6) . . ?
O4 Fe1 O6 92.60(6) . . ?
O1 Fe1 O6 90.57(5) . . ?
O12 Fe2 O9 98.86(6) . . ?
O12 Fe2 O11 85.09(6) . . ?
O9 Fe2 O11 88.00(6) . . ?
O12 Fe2 O10 96.99(6) . . ?
O9 Fe2 O10 83.79(6) . . ?
O11 Fe2 O10 171.74(6) . . ?
O12 Fe2 O7 166.58(5) . . ?
O9 Fe2 O7 89.56(5) . . ?
O11 Fe2 O7 84.78(6) . . ?
O10 Fe2 O7 94.28(6) . . ?
O12 Fe2 O8 88.11(5) . . ?
O9 Fe2 O8 172.88(6) . . ?
O11 Fe2 O8 94.07(6) . . ?
O10 Fe2 O8 93.98(6) . . ?
O7 Fe2 O8 83.86(5) . . ?
O16 Fe3 O18 94.57(6) . . ?
O16 Fe3 O15 84.79(6) . . ?
O18 Fe3 O15 173.53(6) . . ?
O16 Fe3 O13 170.03(6) . . ?
O18 Fe3 O13 95.39(6) . . ?
O15 Fe3 O13 85.27(6) . . ?
O16 Fe3 O14 97.12(6) . . ?
O18 Fe3 O14 82.50(6) . . ?
O15 Fe3 O14 103.97(6) . . ?
O13 Fe3 O14 84.57(6) . . ?
O16 Fe3 O17 94.87(5) . . ?
O18 Fe3 O17 84.75(6) . . ?
O15 Fe3 O17 88.89(6) . . ?
O13 Fe3 O17 85.67(5) . . ?
O14 Fe3 O17 163.12(6) . . ?
O21 Fe4 O19 95.92(6) . . ?
O21 Fe4 O23 92.55(6) . . ?
O19 Fe4 O23 98.08(6) . . ?
O21 Fe4 O22 85.85(6) . . ?
O19 Fe4 O22 167.13(6) . . ?
O23 Fe4 O22 94.57(6) . . ?
O21 Fe4 O20 95.96(6) . . ?
O19 Fe4 O20 84.85(6) . . ?
O23 Fe4 O20 170.67(6) . . ?
O22 Fe4 O20 82.29(6) . . ?
O21 Fe4 O24 168.50(6) . . ?
O19 Fe4 O24 94.69(6) . . ?
O23 Fe4 O24 81.57(6) . . ?
O22 Fe4 O24 84.78(5) . . ?
O20 Fe4 O24 89.38(5) . . ?
C5 N1 C1 119.64(12) . . ?
C5 N1 Pd1 114.53(10) . . ?
C1 N1 Pd1 124.81(9) . . ?
C10 N2 C6 118.99(11) . . ?
C10 N2 Pd1 129.67(10) . . ?
C6 N2 Pd1 111.24(10) . . ?
C17 N3 C13 120.43(11) . . ?
C17 N3 Pd2 114.62(10) . . ?
C13 N3 Pd2 124.83(10) . . ?
C22 N4 C18 120.28(11) . . ?
C22 N4 Pd2 125.73(10) . . ?
C18 N4 Pd2 113.97(10) . . ?
C29 N5 C25 122.08(12) . . ?
C29 N5 Pd3 113.41(9) . . ?
C25 N5 Pd3 124.49(10) . . ?
C30 N6 C34 120.37(12) . . ?
C30 N6 Pd3 114.80(9) . . ?
C34 N6 Pd3 124.71(10) . . ?
C41 N7 C37 120.12(11) . . ?
C41 N7 Pd4 115.68(10) . . ?
C37 N7 Pd4 124.19(10) . . ?
C46 N8 C42 119.32(11) . . ?
C46 N8 Pd4 127.14(10) . . ?
C42 N8 Pd4 113.39(9) . . ?
C58 N9 C54 120.30(12) . . ?
C58 N9 Pd5 125.43(11) . . ?
C54 N9 Pd5 114.12(10) . . ?
C53 N10 C49 120.83(12) . . ?
C53 N10 Pd5 113.21(9) . . ?
C49 N10 Pd5 125.56(10) . . ?
C61 N11 C65 119.55(12) . . ?
C61 N11 Pd6 127.22(10) . . ?
C65 N11 Pd6 113.23(9) . . ?
C70 N12 C66 119.93(11) . . ?
C70 N12 Pd6 125.62(10) . . ?
C66 N12 Pd6 114.12(9) . . ?
C78 N13 C82 120.47(11) . . ?
C78 N13 Pd7 117.21(9) . . ?
C82 N13 Pd7 122.14(10) . . ?
C77 N14 C73 119.89(12) . . ?
C77 N14 Pd7 111.94(9) . . ?
C73 N14 Pd7 127.68(10) . . ?
C90 N15 C94 120.56(12) . . ?
C90 N15 Pd8 118.88(10) . . ?
C94 N15 Pd8 120.56(10) . . ?
C85 N16 C89 120.71(11) . . ?
C85 N16 Pd8 124.39(10) . . ?
C89 N16 Pd8 114.89(9) . . ?
C106 N17 C102 118.78(12) . . ?
C106 N17 Pd9 128.90(10) . . ?
C102 N17 Pd9 111.99(10) . . ?
C101 N18 C97 119.88(11) . . ?
C101 N18 Pd9 113.73(10) . . ?
C97 N18 Pd9 125.66(10) . . ?
C118 N19 C114 120.50(12) . . ?
C118 N19 Pd10 123.04(10) . . ?
C114 N19 Pd10 116.41(10) . . ?
C109 N20 C113 119.22(11) . . ?
C109 N20 Pd10 126.06(10) . . ?
C113 N20 Pd10 114.58(10) . . ?
C125 N21 C121 120.31(11) . . ?
C125 N21 Pd11 116.52(10) . . ?
C121 N21 Pd11 123.17(10) . . ?
C126 N22 C130 119.77(12) . . ?
C126 N22 Pd11 115.48(10) . . ?
C130 N22 Pd11 124.72(10) . . ?
C137 N23 C133 120.18(12) . . ?
C137 N23 Pd12 114.72(10) . . ?
C133 N23 Pd12 123.44(10) . . ?
C142 N24 C138 119.94(11) . . ?
C142 N24 Pd12 126.60(10) . . ?
C138 N24 Pd12 113.47(9) . . ?
C151 N25 N26 111.20(15) . . ?
C151 N25 Pd1 129.78(12) . . ?
N26 N25 Pd1 116.82(12) . . ?
C153 N26 N25 109.30(14) . . ?
C153 N26 Pd2 130.14(11) . . ?
N25 N26 Pd2 119.74(13) . . ?
C156 N27 N28 108.77(12) . . ?
C156 N27 Pd1 132.17(10) . . ?
N28 N27 Pd1 117.30(12) . . ?
C158 N28 N27 107.24(13) . . ?
C158 N28 Pd2 131.88(11) . . ?
N27 N28 Pd2 117.33(11) . . ?
C173 N29 N30 107.51(13) . . ?
C173 N29 Pd3 133.08(11) . . ?
N30 N29 Pd3 116.76(12) . . ?
C171 N30 N29 107.97(13) . . ?
C171 N30 Pd4 132.29(11) . . ?
N29 N30 Pd4 119.23(12) . . ?
C176 N31 N32 108.92(14) . . ?
C176 N31 Pd3 131.33(11) . . ?
N32 N31 Pd3 119.75(12) . . ?
N31 N32 C178 112.32(13) . . ?
N31 N32 Pd4 115.93(12) . . ?
C178 N32 Pd4 130.21(11) . . ?
C191 N33 N34 109.67(13) . . ?
C191 N33 Pd5 132.27(11) . . ?
N34 N33 Pd5 113.44(11) . . ?
C193 N34 N33 107.17(13) . . ?
C193 N34 Pd6 133.91(11) . . ?
N33 N34 Pd6 118.85(11) . . ?
C198 N35 N36 105.53(13) . . ?
C198 N35 Pd5 131.68(11) . . ?
N36 N35 Pd5 122.26(12) . . ?
C196 N36 N35 108.11(13) . . ?
C196 N36 Pd6 137.07(11) . . ?
N35 N36 Pd6 114.81(12) . . ?
C238 N37 N38 110.66(16) . . ?
C238 N37 Pd9 135.28(13) . . ?
N38 N37 Pd9 113.60(13) . . ?
C236 N38 N37 111.51(17) . . ?
C236 N38 Pd10 131.60(14) . . ?
N37 N38 Pd10 115.92(13) . . ?
C231 N39 N40 101.12(15) . . ?
C231 N39 Pd9 141.71(15) . . ?
N40 N39 Pd9 114.00(12) . . ?
C233 N40 N39 112.16(16) . . ?
C233 N40 Pd10 128.93(14) . . ?
N39 N40 Pd10 118.07(12) . . ?
N42 N41 C251 103.05(15) . . ?
N42 N41 Pd11 119.55(12) . . ?
C251 N41 Pd11 134.06(13) . . ?
C253 N42 N41 111.88(16) . . ?
C253 N42 Pd12 129.45(14) . . ?
N41 N42 Pd12 116.81(12) . . ?
C261 N43 N44 108.08(16) . . ?
C261 N43 Pd11 133.48(14) . . ?
N44 N43 Pd11 115.31(12) . . ?
C263 N44 N43 108.34(16) . . ?
C263 N44 Pd12 132.93(13) . . ?
N43 N44 Pd12 118.16(12) . . ?
C213 N45 N46 110.84(17) . . ?
C213 N45 Pd8 131.31(15) . . ?
N46 N45 Pd8 116.76(12) . . ?
C211 N46 N45 111.12(16) . . ?
C211 N46 Pd7 126.47(14) . . ?
N45 N46 Pd7 118.77(12) . . ?
C218 N47 N48 105.45(16) . . ?
C218 N47 Pd8 134.84(15) . . ?
N48 N47 Pd8 119.23(12) . . ?
C216 N48 N47 108.14(16) . . ?
C216 N48 Pd7 133.18(14) . . ?
N47 N48 Pd7 114.98(11) . . ?
C163 O1 Fe1 129.98(9) . . ?
C161 O2 Fe1 130.07(9) . . ?
C166 O3 Fe1 124.99(8) . . ?
C168 O4 Fe1 117.99(8) . . ?
C256 O5 Fe1 122.30(11) . . ?
C258 O6 Fe1 123.65(12) . . ?
C181 O7 Fe2 124.46(9) . . ?
C183 O8 Fe2 128.42(10) . . ?
C226 O9 Fe2 122.11(13) . . ?
C228 O10 Fe2 124.26(13) . . ?
C188 O11 Fe2 127.22(9) . . ?
C186 O12 Fe2 129.41(9) . . ?
C201 O13 Fe3 128.94(12) . . ?
C203 O14 Fe3 130.47(12) . . ?
C246 O15 Fe3 119.41(13) . . ?
C248 O16 Fe3 126.28(12) . . ?
C208 O17 Fe3 122.66(12) . . ?
C206 O18 Fe3 126.18(12) . . ?
C223 O19 Fe4 123.26(12) . . ?
C221 O20 Fe4 123.02(12) . . ?
C146 O21 Fe4 128.18(9) . . ?
C148 O22 Fe4 128.10(9) . . ?
C243 O23 Fe4 127.06(12) . . ?
C241 O24 Fe4 125.61(12) . . ?
F2 P1 F1 91.78(7) . . ?
F2 P1 F4 98.00(7) . . ?
F1 P1 F4 169.80(8) . . ?
F2 P1 F6 90.92(7) . . ?
F1 P1 F6 89.45(7) . . ?
F4 P1 F6 87.50(7) . . ?
F2 P1 F3 98.74(7) . . ?
F1 P1 F3 94.97(7) . . ?
F4 P1 F3 86.45(7) . . ?
F6 P1 F3 169.22(7) . . ?
F2 P1 F5 174.42(7) . . ?
F1 P1 F5 83.26(7) . . ?
F4 P1 F5 86.84(7) . . ?
F6 P1 F5 86.49(7) . . ?
F3 P1 F5 84.28(6) . . ?
F11 P2 F10 88.67(7) . . ?
F11 P2 F12 87.03(7) . . ?
F10 P2 F12 93.42(7) . . ?
F11 P2 F9 98.53(7) . . ?
F10 P2 F9 76.31(7) . . ?
F12 P2 F9 168.12(7) . . ?
F11 P2 F8 170.34(7) . . ?
F10 P2 F8 84.08(7) . . ?
F12 P2 F8 87.04(7) . . ?
F9 P2 F8 85.97(6) . . ?
F11 P2 F7 92.34(6) . . ?
F10 P2 F7 173.28(7) . . ?
F12 P2 F7 80.00(7) . . ?
F9 P2 F7 110.07(7) . . ?
F8 P2 F7 94.13(6) . . ?
F13 P3 F15 87.19(7) . . ?
F13 P3 F16 175.57(7) . . ?
F15 P3 F16 92.70(7) . . ?
F13 P3 F14 88.47(7) . . ?
F15 P3 F14 91.44(7) . . ?
F16 P3 F14 87.10(7) . . ?
F13 P3 F18 93.33(7) . . ?
F15 P3 F18 179.25(7) . . ?
F16 P3 F18 86.73(7) . . ?
F14 P3 F18 88.04(7) . . ?
F13 P3 F17 90.86(7) . . ?
F15 P3 F17 87.50(7) . . ?
F16 P3 F17 93.56(7) . . ?
F14 P3 F17 178.77(7) . . ?
F18 P3 F17 93.03(6) . . ?
F24 P4 F20 89.43(8) . . ?
F24 P4 F21 176.37(8) . . ?
F20 P4 F21 94.19(8) . . ?
F24 P4 F22 86.87(8) . . ?
F20 P4 F22 93.74(8) . . ?
F21 P4 F22 92.60(8) . . ?
F24 P4 F23 97.07(8) . . ?
F20 P4 F23 162.87(8) . . ?
F21 P4 F23 79.38(8) . . ?
F22 P4 F23 70.92(7) . . ?
F24 P4 F19 92.72(8) . . ?
F20 P4 F19 105.64(7) . . ?
F21 P4 F19 86.58(8) . . ?
F22 P4 F19 160.62(8) . . ?
F23 P4 F19 89.93(7) . . ?
F28 P5 F27 87.45(7) . . ?
F28 P5 F30 86.98(7) . . ?
F27 P5 F30 172.42(8) . . ?
F28 P5 F25 178.21(8) . . ?
F27 P5 F25 92.34(7) . . ?
F30 P5 F25 93.38(7) . . ?
F28 P5 F29 90.53(7) . . ?
F27 P5 F29 95.38(7) . . ?
F30 P5 F29 89.82(7) . . ?
F25 P5 F29 87.72(7) . . ?
F28 P5 F26 89.83(7) . . ?
F27 P5 F26 81.69(7) . . ?
F30 P5 F26 93.14(7) . . ?
F25 P5 F26 91.90(7) . . ?
F29 P5 F26 177.03(7) . . ?
F31 P6 F32 92.53(7) . . ?
F31 P6 F33 91.90(7) . . ?
F32 P6 F33 95.29(7) . . ?
F31 P6 F35 88.42(6) . . ?
F32 P6 F35 177.32(7) . . ?
F33 P6 F35 87.17(6) . . ?
F31 P6 F36 95.47(7) . . ?
F32 P6 F36 88.00(6) . . ?
F33 P6 F36 171.79(7) . . ?
F35 P6 F36 89.42(6) . . ?
F31 P6 F34 178.73(8) . . ?
F32 P6 F34 88.38(6) . . ?
F33 P6 F34 87.14(6) . . ?
F35 P6 F34 90.71(6) . . ?
F36 P6 F34 85.44(6) . . ?
F39 P7 F41 88.43(8) . . ?
F39 P7 F38 95.40(7) . . ?
F41 P7 F38 176.13(8) . . ?
F39 P7 F40 92.26(7) . . ?
F41 P7 F40 89.73(7) . . ?
F38 P7 F40 90.69(7) . . ?
F39 P7 F37 94.32(7) . . ?
F41 P7 F37 89.97(7) . . ?
F38 P7 F37 89.18(7) . . ?
F40 P7 F37 173.39(8) . . ?
F39 P7 F42 175.02(7) . . ?
F41 P7 F42 91.47(7) . . ?
F38 P7 F42 84.76(7) . . ?
F40 P7 F42 82.76(7) . . ?
F37 P7 F42 90.65(7) . . ?
F44 P8 F46 84.73(8) . . ?
F44 P8 F47 176.67(8) . . ?
F46 P8 F47 93.95(7) . . ?
F44 P8 F48 92.56(8) . . ?
F46 P8 F48 96.47(7) . . ?
F47 P8 F48 90.62(7) . . ?
F44 P8 F45 90.41(7) . . ?
F46 P8 F45 86.32(7) . . ?
F47 P8 F45 86.45(7) . . ?
F48 P8 F45 176.10(7) . . ?
F44 P8 F43 82.04(7) . . ?
F46 P8 F43 162.18(7) . . ?
F47 P8 F43 98.59(7) . . ?
F48 P8 F43 96.00(6) . . ?
F45 P8 F43 81.90(6) . . ?
F49 P9 F53 91.37(7) . . ?
F49 P9 F51 88.29(7) . . ?
F53 P9 F51 92.46(7) . . ?
F49 P9 F54 95.09(7) . . ?
F53 P9 F54 92.28(7) . . ?
F51 P9 F54 174.11(8) . . ?
F49 P9 F50 88.99(6) . . ?
F53 P9 F50 179.20(7) . . ?
F51 P9 F50 86.83(6) . . ?
F54 P9 F50 88.40(6) . . ?
F49 P9 F52 177.25(7) . . ?
F53 P9 F52 88.86(6) . . ?
F51 P9 F52 88.97(6) . . ?
F54 P9 F52 87.64(6) . . ?
F50 P9 F52 90.75(6) . . ?
F58 P10 F60 85.48(8) . . ?
F58 P10 F55 178.14(9) . . ?
F60 P10 F55 92.66(8) . . ?
F58 P10 F59 101.10(8) . . ?
F60 P10 F59 94.01(9) . . ?
F55 P10 F59 78.98(8) . . ?
F58 P10 F57 90.93(8) . . ?
F60 P10 F57 175.45(8) . . ?
F55 P10 F57 90.92(7) . . ?
F59 P10 F57 83.92(8) . . ?
F58 P10 F56 87.30(8) . . ?
F60 P10 F56 87.89(9) . . ?
F55 P10 F56 92.67(8) . . ?
F59 P10 F56 171.50(8) . . ?
F57 P10 F56 94.75(8) . . ?
F61 P11 F66 91.18(7) . . ?
F61 P11 F63 93.76(7) . . ?
F66 P11 F63 173.90(7) . . ?
F61 P11 F64 171.01(7) . . ?
F66 P11 F64 83.34(6) . . ?
F63 P11 F64 91.31(6) . . ?
F61 P11 F65 89.03(6) . . ?
F66 P11 F65 81.71(6) . . ?
F63 P11 F65 94.79(6) . . ?
F64 P11 F65 83.15(6) . . ?
F61 P11 F62 91.94(7) . . ?
F66 P11 F62 95.78(7) . . ?
F63 P11 F62 87.63(6) . . ?
F64 P11 F62 95.68(7) . . ?
F65 P11 F62 177.33(7) . . ?
F71 P12 F72 87.36(11) . . ?
F71 P12 F68 174.80(12) . . ?
F72 P12 F68 97.82(11) . . ?
F71 P12 F70 101.48(11) . . ?
F72 P12 F70 95.59(11) . . ?
F68 P12 F70 78.61(11) . . ?
F71 P12 F67 87.15(11) . . ?
F72 P12 F67 87.83(11) . . ?
F68 P12 F67 92.52(11) . . ?
F70 P12 F67 170.83(11) . . ?
F71 P12 F69 90.25(11) . . ?
F72 P12 F69 174.58(12) . . ?
F68 P12 F69 84.55(10) . . ?
F70 P12 F69 89.66(10) . . ?
F67 P12 F69 87.19(10) . . ?
F75 P13 F75 180.0 2_755 . ?
F75 P13 F73 89.92(13) 2_755 2_755 ?
F75 P13 F73 90.08(13) . 2_755 ?
F75 P13 F73 90.08(13) 2_755 . ?
F75 P13 F73 89.92(13) . . ?
F73 P13 F73 180.00(9) 2_755 . ?
F75 P13 F74 89.56(12) 2_755 2_755 ?
F75 P13 F74 90.44(12) . 2_755 ?
F73 P13 F74 86.72(12) 2_755 2_755 ?
F73 P13 F74 93.28(12) . 2_755 ?
F75 P13 F74 90.45(12) 2_755 . ?
F75 P13 F74 89.56(12) . . ?
F73 P13 F74 93.28(12) 2_755 . ?
F73 P13 F74 86.72(12) . . ?
F74 P13 F74 180.0 2_755 . ?
N2 Pd1 N27 178.16(7) . . ?
N2 Pd1 N1 81.54(6) . . ?
N27 Pd1 N1 98.42(6) . . ?
N2 Pd1 N25 91.31(6) . . ?
N27 Pd1 N25 88.65(6) . . ?
N1 Pd1 N25 172.42(6) . . ?
N2 Pd1 Pd2 115.92(5) . . ?
N27 Pd1 Pd2 62.48(5) . . ?
N1 Pd1 Pd2 119.23(4) . . ?
N25 Pd1 Pd2 61.79(4) . . ?
N4 Pd2 N28 175.30(6) . . ?
N4 Pd2 N3 80.98(7) . . ?
N28 Pd2 N3 94.93(7) . . ?
N4 Pd2 N26 95.45(7) . . ?
N28 Pd2 N26 88.52(7) . . ?
N3 Pd2 N26 175.59(7) . . ?
N4 Pd2 Pd1 121.33(4) . . ?
N28 Pd2 Pd1 62.86(4) . . ?
N3 Pd2 Pd1 122.50(4) . . ?
N26 Pd2 Pd1 61.60(5) . . ?
N29 Pd3 N31 86.46(7) . . ?
N29 Pd3 N6 98.55(7) . . ?
N31 Pd3 N6 173.84(7) . . ?
N29 Pd3 N5 176.55(6) . . ?
N31 Pd3 N5 94.31(6) . . ?
N6 Pd3 N5 80.47(6) . . ?
N29 Pd3 Pd4 62.65(5) . . ?
N31 Pd3 Pd4 61.93(5) . . ?
N6 Pd3 Pd4 123.60(5) . . ?
N5 Pd3 Pd4 120.64(5) . . ?
N8 Pd4 N30 96.56(7) . . ?
N8 Pd4 N7 79.94(6) . . ?
N30 Pd4 N7 175.64(7) . . ?
N8 Pd4 N32 176.13(6) . . ?
N30 Pd4 N32 86.99(6) . . ?
N7 Pd4 N32 96.44(6) . . ?
N8 Pd4 Pd3 118.95(5) . . ?
N30 Pd4 Pd3 61.11(5) . . ?
N7 Pd4 Pd3 118.28(5) . . ?
N32 Pd4 Pd3 61.53(5) . . ?
N9 Pd5 N35 176.79(7) . . ?
N9 Pd5 N10 81.19(6) . . ?
N35 Pd5 N10 96.11(7) . . ?
N9 Pd5 N33 95.13(6) . . ?
N35 Pd5 N33 87.63(7) . . ?
N10 Pd5 N33 175.81(6) . . ?
N9 Pd5 Pd6 119.37(5) . . ?
N35 Pd5 Pd6 60.52(5) . . ?
N10 Pd5 Pd6 120.39(4) . . ?
N33 Pd5 Pd6 63.17(4) . . ?
N34 Pd6 N12 175.02(6) . . ?
N34 Pd6 N36 84.12(6) . . ?
N12 Pd6 N36 100.86(6) . . ?
N34 Pd6 N11 93.67(6) . . ?
N12 Pd6 N11 81.35(6) . . ?
N36 Pd6 N11 177.72(6) . . ?
N34 Pd6 Pd5 62.55(5) . . ?
N12 Pd6 Pd5 119.90(5) . . ?
N36 Pd6 Pd5 62.24(5) . . ?
N11 Pd6 Pd5 117.15(5) . . ?
N13 Pd7 N14 80.58(6) . . ?
N13 Pd7 N48 172.80(6) . . ?
N14 Pd7 N48 93.18(6) . . ?
N13 Pd7 N46 96.40(6) . . ?
N14 Pd7 N46 176.40(7) . . ?
N48 Pd7 N46 89.95(6) . . ?
N47 Pd8 N16 94.79(7) . . ?
N47 Pd8 N45 88.21(7) . . ?
N16 Pd8 N45 174.86(6) . . ?
N47 Pd8 N15 173.88(7) . . ?
N16 Pd8 N15 79.35(6) . . ?
N45 Pd8 N15 97.77(7) . . ?
N39 Pd9 N18 176.13(7) . . ?
N39 Pd9 N37 86.25(6) . . ?
N18 Pd9 N37 92.58(6) . . ?
N39 Pd9 N17 99.34(6) . . ?
N18 Pd9 N17 81.64(7) . . ?
N37 Pd9 N17 173.67(6) . . ?
N39 Pd9 Pd10 65.55(5) . . ?
N18 Pd9 Pd10 110.61(5) . . ?
N37 Pd9 Pd10 65.86(5) . . ?
N17 Pd9 Pd10 113.69(5) . . ?
N19 Pd10 N20 80.03(7) . . ?
N19 Pd10 N40 97.58(7) . . ?
N20 Pd10 N40 176.71(7) . . ?
N19 Pd10 N38 177.23(6) . . ?
N20 Pd10 N38 97.23(6) . . ?
N40 Pd10 N38 85.15(7) . . ?
N19 Pd10 Pd9 117.25(5) . . ?
N20 Pd10 Pd9 117.04(5) . . ?
N40 Pd10 Pd9 61.99(5) . . ?
N38 Pd10 Pd9 63.62(4) . . ?
N41 Pd11 N22 96.81(7) . . ?
N41 Pd11 N21 175.27(7) . . ?
N22 Pd11 N21 79.49(6) . . ?
N41 Pd11 N43 89.47(7) . . ?
N22 Pd11 N43 173.15(6) . . ?
N21 Pd11 N43 94.38(6) . . ?
N41 Pd11 Pd12 62.22(5) . . ?
N22 Pd11 Pd12 121.76(5) . . ?
N21 Pd11 Pd12 117.19(5) . . ?
N43 Pd11 Pd12 63.75(4) . . ?
N24 Pd12 N23 81.25(7) . . ?
N24 Pd12 N42 98.01(6) . . ?
N23 Pd12 N42 175.41(7) . . ?
N24 Pd12 N44 175.15(6) . . ?
N23 Pd12 N44 94.23(6) . . ?
N42 Pd12 N44 86.63(6) . . ?
N24 Pd12 Pd11 118.54(5) . . ?
N23 Pd12 Pd11 122.93(5) . . ?
N42 Pd12 Pd11 61.41(4) . . ?
N44 Pd12 Pd11 62.52(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
N1 C1 C2 C3 -1.5(3) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C3 C11 -176.15(17) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C11 C3 C4 C5 177.70(19) . . . . ?
C3 C4 C5 N1 -1.9(3) . . . . ?
C3 C4 C5 C6 -179.2(2) . . . . ?
N1 C5 C6 C7 171.09(18) . . . . ?
C4 C5 C6 C7 -11.4(4) . . . . ?
N1 C5 C6 N2 -12.4(3) . . . . ?
C4 C5 C6 N2 165.16(19) . . . . ?
N2 C6 C7 C8 -1.0(3) . . . . ?
C5 C6 C7 C8 175.5(2) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C6 C7 C8 C12 -173.82(19) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C12 C8 C9 C10 173.64(19) . . . . ?
C8 C9 C10 N2 1.3(3) . . . . ?
N3 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C13 C14 C15 C23 -175.40(17) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C23 C15 C16 C17 175.76(17) . . . . ?
C15 C16 C17 N3 -1.8(3) . . . . ?
C15 C16 C17 C18 175.92(18) . . . . ?
N3 C17 C18 N4 -2.6(2) . . . . ?
C16 C17 C18 N4 179.61(16) . . . . ?
N3 C17 C18 C19 173.49(15) . . . . ?
C16 C17 C18 C19 -4.3(3) . . . . ?
N4 C18 C19 C20 0.2(3) . . . . ?
C17 C18 C19 C20 -175.69(17) . . . . ?
C18 C19 C20 C21 0.8(3) . . . . ?
C18 C19 C20 C24 -173.59(17) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C24 C20 C21 C22 173.87(17) . . . . ?
C20 C21 C22 N4 -0.8(3) . . . . ?
N5 C25 C26 C27 3.6(3) . . . . ?
C25 C26 C27 C28 -9.9(3) . . . . ?
C25 C26 C27 C35 179.97(16) . . . . ?
C26 C27 C28 C29 8.7(3) . . . . ?
C35 C27 C28 C29 178.29(18) . . . . ?
C27 C28 C29 N5 0.0(3) . . . . ?
C27 C28 C29 C30 175.83(17) . . . . ?
C28 C29 C30 N6 -177.83(16) . . . . ?
N5 C29 C30 N6 -1.9(2) . . . . ?
C28 C29 C30 C31 6.4(3) . . . . ?
N5 C29 C30 C31 -177.66(16) . . . . ?
N6 C30 C31 C32 -5.9(3) . . . . ?
C29 C30 C31 C32 169.71(18) . . . . ?
C30 C31 C32 C33 4.8(3) . . . . ?
C30 C31 C32 C36 -179.88(17) . . . . ?
C31 C32 C33 C34 -1.8(3) . . . . ?
C36 C32 C33 C34 -177.08(17) . . . . ?
C32 C33 C34 N6 -0.1(3) . . . . ?
N7 C37 C38 C39 2.7(3) . . . . ?
C37 C38 C39 C40 -3.2(3) . . . . ?
C37 C38 C39 C47 175.35(19) . . . . ?
C38 C39 C40 C41 2.6(3) . . . . ?
C47 C39 C40 C41 -175.87(18) . . . . ?
C39 C40 C41 N7 -1.7(3) . . . . ?
C39 C40 C41 C42 173.72(18) . . . . ?
N7 C41 C42 C43 179.96(17) . . . . ?
C40 C41 C42 C43 4.3(3) . . . . ?
N7 C41 C42 N8 1.4(2) . . . . ?
C40 C41 C42 N8 -174.28(16) . . . . ?
C41 C42 C43 C44 -176.0(2) . . . . ?
N8 C42 C43 C44 2.5(3) . . . . ?
C42 C43 C44 C45 -0.6(3) . . . . ?
C42 C43 C44 C48 167.9(2) . . . . ?
C43 C44 C45 C46 -1.9(3) . . . . ?
C48 C44 C45 C46 -170.7(2) . . . . ?
C44 C45 C46 N8 2.5(3) . . . . ?
N10 C49 C50 C51 -1.4(3) . . . . ?
C49 C50 C51 C52 0.9(3) . . . . ?
C49 C50 C51 C59 179.44(17) . . . . ?
C50 C51 C52 C53 -0.3(3) . . . . ?
C59 C51 C52 C53 -178.80(17) . . . . ?
C51 C52 C53 N10 0.1(2) . . . . ?
C51 C52 C53 C54 -179.62(18) . . . . ?
N10 C53 C54 C55 -172.74(17) . . . . ?
C52 C53 C54 C55 7.0(3) . . . . ?
N10 C53 C54 N9 4.7(2) . . . . ?
C52 C53 C54 N9 -175.53(16) . . . . ?
N9 C54 C55 C56 -3.4(3) . . . . ?
C53 C54 C55 C56 173.93(19) . . . . ?
C54 C55 C56 C57 3.0(3) . . . . ?
C54 C55 C56 C60 178.41(18) . . . . ?
C55 C56 C57 C58 -1.5(3) . . . . ?
C60 C56 C57 C58 -176.94(18) . . . . ?
C56 C57 C58 N9 0.5(3) . . . . ?
N11 C61 C62 C63 -0.1(3) . . . . ?
C61 C62 C63 C64 0.5(3) . . . . ?
C61 C62 C63 C71 174.06(18) . . . . ?
C62 C63 C64 C65 -1.1(3) . . . . ?
C71 C63 C64 C65 -174.63(17) . . . . ?
C63 C64 C65 N11 1.2(3) . . . . ?
C63 C64 C65 C66 -177.25(18) . . . . ?
C64 C65 C66 C67 6.5(3) . . . . ?
N11 C65 C66 C67 -172.08(17) . . . . ?
C64 C65 C66 N12 -178.98(16) . . . . ?
N11 C65 C66 N12 2.5(2) . . . . ?
N12 C66 C67 C68 -0.3(3) . . . . ?
C65 C66 C67 C68 174.04(19) . . . . ?
C66 C67 C68 C69 1.0(3) . . . . ?
C66 C67 C68 C72 -172.4(2) . . . . ?
C67 C68 C69 C70 -1.3(3) . . . . ?
C72 C68 C69 C70 172.19(18) . . . . ?
C68 C69 C70 N12 0.8(3) . . . . ?
N14 C73 C74 C75 1.0(3) . . . . ?
C73 C74 C75 C76 -0.7(3) . . . . ?
C73 C74 C75 C83 178.78(19) . . . . ?
C74 C75 C76 C77 0.5(3) . . . . ?
C83 C75 C76 C77 -178.93(19) . . . . ?
C75 C76 C77 N14 -0.7(3) . . . . ?
C75 C76 C77 C78 179.33(18) . . . . ?
N14 C77 C78 N13 3.3(2) . . . . ?
C76 C77 C78 N13 -176.69(17) . . . . ?
N14 C77 C78 C79 -169.96(18) . . . . ?
C76 C77 C78 C79 10.0(3) . . . . ?
N13 C78 C79 C80 0.0(3) . . . . ?
C77 C78 C79 C80 172.7(2) . . . . ?
C78 C79 C80 C81 0.0(3) . . . . ?
C78 C79 C80 C84 -178.67(18) . . . . ?
C79 C80 C81 C82 0.0(3) . . . . ?
C84 C80 C81 C82 178.64(17) . . . . ?
C80 C81 C82 N13 0.1(3) . . . . ?
N16 C85 C86 C87 0.4(3) . . . . ?
C85 C86 C87 C88 -0.3(3) . . . . ?
C85 C86 C87 C95 173.19(18) . . . . ?
C86 C87 C88 C89 0.6(3) . . . . ?
C95 C87 C88 C89 -172.79(18) . . . . ?
C87 C88 C89 N16 -1.0(3) . . . . ?
C87 C88 C89 C90 -173.72(19) . . . . ?
C88 C89 C90 N15 179.82(16) . . . . ?
N16 C89 C90 N15 7.0(2) . . . . ?
C88 C89 C90 C91 -8.7(3) . . . . ?
N16 C89 C90 C91 178.4(2) . . . . ?
N15 C90 C91 C92 -0.9(3) . . . . ?
C89 C90 C91 C92 -171.7(2) . . . . ?
C90 C91 C92 C93 0.7(3) . . . . ?
C90 C91 C92 C96 177.2(2) . . . . ?
C91 C92 C93 C94 0.1(3) . . . . ?
C96 C92 C93 C94 -176.51(18) . . . . ?
C92 C93 C94 N15 -0.6(3) . . . . ?
N18 C97 C98 C99 -2.4(3) . . . . ?
C97 C98 C99 C100 3.2(3) . . . . ?
C97 C98 C99 C107 -176.69(16) . . . . ?
C98 C99 C100 C101 -3.0(3) . . . . ?
C107 C99 C100 C101 176.95(13) . . . . ?
C99 C100 C101 N18 1.8(2) . . . . ?
C99 C100 C101 C102 -179.58(13) . . . . ?
N18 C101 C102 C103 169.31(17) . . . . ?
C100 C101 C102 C103 -9.3(3) . . . . ?
N18 C101 C102 N17 -13.2(2) . . . . ?
C100 C101 C102 N17 168.22(13) . . . . ?
N17 C102 C103 C104 -1.3(3) . . . . ?
C101 C102 C103 C104 176.09(19) . . . . ?
C102 C103 C104 C105 1.2(3) . . . . ?
C102 C103 C104 C108 -177.87(19) . . . . ?
C103 C104 C105 C106 -1.3(3) . . . . ?
C108 C104 C105 C106 177.72(19) . . . . ?
C104 C105 C106 N17 1.6(3) . . . . ?
N20 C109 C110 C111 -0.3(3) . . . . ?
C109 C110 C111 C112 -0.3(3) . . . . ?
C109 C110 C111 C119 179.84(16) . . . . ?
C110 C111 C112 C113 0.3(3) . . . . ?
C119 C111 C112 C113 -179.93(16) . . . . ?
C111 C112 C113 N20 0.5(3) . . . . ?
C111 C112 C113 C114 -170.34(17) . . . . ?
C112 C113 C114 C115 -6.0(3) . . . . ?
N20 C113 C114 C115 -177.18(15) . . . . ?
C112 C113 C114 N19 171.02(15) . . . . ?
N20 C113 C114 N19 -0.2(2) . . . . ?
N19 C114 C115 C116 -0.1(2) . . . . ?
C113 C114 C115 C116 176.70(18) . . . . ?
C114 C115 C116 C117 -0.7(3) . . . . ?
C114 C115 C116 C120 178.46(17) . . . . ?
C115 C116 C117 C118 0.9(3) . . . . ?
C120 C116 C117 C118 -178.23(17) . . . . ?
C116 C117 C118 N19 -0.3(3) . . . . ?
N21 C121 C122 C123 0.7(3) . . . . ?
C121 C122 C123 C124 -0.2(3) . . . . ?
C121 C122 C123 C131 176.91(17) . . . . ?
C122 C123 C124 C125 -0.4(3) . . . . ?
C131 C123 C124 C125 -177.47(17) . . . . ?
C123 C124 C125 N21 0.5(3) . . . . ?
C123 C124 C125 C126 -178.52(18) . . . . ?
N21 C125 C126 C127 -179.62(17) . . . . ?
C124 C125 C126 C127 -0.6(3) . . . . ?
N21 C125 C126 N22 -4.7(2) . . . . ?
C124 C125 C126 N22 174.37(17) . . . . ?
N22 C126 C127 C128 -0.4(3) . . . . ?
C125 C126 C127 C128 174.27(19) . . . . ?
C126 C127 C128 C129 0.3(3) . . . . ?
C126 C127 C128 C132 174.89(18) . . . . ?
C127 C128 C129 C130 -0.1(3) . . . . ?
C132 C128 C129 C130 -174.66(18) . . . . ?
C128 C129 C130 N22 0.0(3) . . . . ?
N23 C133 C134 C135 -1.2(3) . . . . ?
C133 C134 C135 C136 0.6(3) . . . . ?
C133 C134 C135 C143 172.7(2) . . . . ?
C134 C135 C136 C137 0.3(3) . . . . ?
C143 C135 C136 C137 -171.7(2) . . . . ?
C135 C136 C137 N23 -0.5(3) . . . . ?
C135 C136 C137 C138 175.8(2) . . . . ?
N23 C137 C138 C139 -175.14(16) . . . . ?
C136 C137 C138 C139 8.2(3) . . . . ?
N23 C137 C138 N24 9.5(2) . . . . ?
C136 C137 C138 N24 -167.11(18) . . . . ?
N24 C138 C139 C140 -0.9(3) . . . . ?
C137 C138 C139 C140 -176.09(19) . . . . ?
C138 C139 C140 C141 0.7(3) . . . . ?
C138 C139 C140 C144 172.01(18) . . . . ?
C139 C140 C141 C142 -0.8(3) . . . . ?
C144 C140 C141 C142 -172.21(17) . . . . ?
C140 C141 C142 N24 1.2(3) . . . . ?
O21 C146 C147 C152 -178.05(16) . . . . ?
C145 C146 C147 C152 2.4(3) . . . . ?
O21 C146 C147 C148 5.4(3) . . . . ?
C145 C146 C147 C148 -174.14(16) . . . . ?
C152 C147 C148 O22 173.15(17) . . . . ?
C146 C147 C148 O22 -10.1(3) . . . . ?
C152 C147 C148 C149 -12.1(3) . . . . ?
C146 C147 C148 C149 164.57(17) . . . . ?
C146 C147 C152 C151 114.0(3) . . . . ?
C148 C147 C152 C151 -69.5(3) . . . . ?
C146 C147 C152 C153 -83.3(3) . . . . ?
C148 C147 C152 C153 93.3(3) . . . . ?
N25 C151 C152 C147 171.7(2) . . . . ?
C150 C151 C152 C147 -7.1(3) . . . . ?
N25 C151 C152 C153 4.80(19) . . . . ?
C150 C151 C152 C153 -174.00(15) . . . . ?
C147 C152 C153 N26 -171.14(18) . . . . ?
C151 C152 C153 N26 -2.98(18) . . . . ?
C147 C152 C153 C154 11.9(3) . . . . ?
C151 C152 C153 C154 -179.92(17) . . . . ?
N27 C156 C157 C158 -1.62(19) . . . . ?
C155 C156 C157 C158 176.63(18) . . . . ?
N27 C156 C157 C162 -176.84(17) . . . . ?
C155 C156 C157 C162 1.4(3) . . . . ?
C156 C157 C158 N28 3.8(2) . . . . ?
C162 C157 C158 N28 179.50(15) . . . . ?
C156 C157 C158 C159 -178.78(17) . . . . ?
C162 C157 C158 C159 -3.1(3) . . . . ?
O2 C161 C162 C163 -15.6(3) . . . . ?
C160 C161 C162 C163 167.16(17) . . . . ?
O2 C161 C162 C157 171.26(15) . . . . ?
C160 C161 C162 C157 -6.0(2) . . . . ?
C156 C157 C162 C163 -65.5(3) . . . . ?
C158 C157 C162 C163 120.3(2) . . . . ?
C156 C157 C162 C161 107.7(2) . . . . ?
C158 C157 C162 C161 -66.5(2) . . . . ?
C161 C162 C163 O1 10.8(3) . . . . ?
C157 C162 C163 O1 -176.16(15) . . . . ?
C161 C162 C163 C164 -166.26(17) . . . . ?
C157 C162 C163 C164 6.7(3) . . . . ?
C165 C166 C167 C168 -165.73(18) . . . . ?
O3 C166 C167 C168 15.0(3) . . . . ?
C165 C166 C167 C172 12.8(3) . . . . ?
O3 C166 C167 C172 -166.46(14) . . . . ?
C166 C167 C168 O4 -12.0(3) . . . . ?
C172 C167 C168 O4 169.59(17) . . . . ?
C166 C167 C168 C169 163.86(17) . . . . ?
C172 C167 C168 C169 -14.6(3) . . . . ?
N30 C171 C172 C173 1.8(2) . . . . ?
C170 C171 C172 C173 172.47(19) . . . . ?
N30 C171 C172 C167 -172.48(15) . . . . ?
C170 C171 C172 C167 -1.8(3) . . . . ?
C168 C167 C172 C171 -100.2(3) . . . . ?
C166 C167 C172 C171 81.3(2) . . . . ?
C168 C167 C172 C173 87.0(3) . . . . ?
C166 C167 C172 C173 -91.5(3) . . . . ?
C171 C172 C173 N29 -0.1(2) . . . . ?
C167 C172 C173 N29 173.62(17) . . . . ?
C171 C172 C173 C174 -178.68(18) . . . . ?
C167 C172 C173 C174 -4.9(3) . . . . ?
N31 C176 C177 C178 1.29(19) . . . . ?
C175 C176 C177 C178 174.11(17) . . . . ?
N31 C176 C177 C182 177.39(16) . . . . ?
C175 C176 C177 C182 -9.8(3) . . . . ?
C176 C177 C178 N32 -0.40(19) . . . . ?
C182 C177 C178 N32 -176.29(17) . . . . ?
C176 C177 C178 C179 -173.15(17) . . . . ?
C182 C177 C178 C179 11.0(3) . . . . ?
O7 C181 C182 C183 -8.4(3) . . . . ?
C180 C181 C182 C183 170.42(17) . . . . ?
O7 C181 C182 C177 179.17(17) . . . . ?
C180 C181 C182 C177 -2.0(3) . . . . ?
C178 C177 C182 C181 -91.6(3) . . . . ?
C176 C177 C182 C181 93.2(2) . . . . ?
C178 C177 C182 C183 96.0(3) . . . . ?
C176 C177 C182 C183 -79.2(2) . . . . ?
C181 C182 C183 O8 8.0(3) . . . . ?
C177 C182 C183 O8 -179.45(16) . . . . ?
C181 C182 C183 C184 -161.61(18) . . . . ?
C177 C182 C183 C184 11.0(3) . . . . ?
O12 C186 C187 C192 174.48(16) . . . . ?
C185 C186 C187 C192 -15.3(3) . . . . ?
O12 C186 C187 C188 -11.3(3) . . . . ?
C185 C186 C187 C188 158.85(17) . . . . ?
C186 C187 C188 O11 17.4(3) . . . . ?
C192 C187 C188 O11 -168.22(18) . . . . ?
C186 C187 C188 C189 -168.13(17) . . . . ?
C192 C187 C188 C189 6.2(3) . . . . ?
N33 C191 C192 C193 2.63(19) . . . . ?
C190 C191 C192 C193 179.24(17) . . . . ?
N33 C191 C192 C187 170.45(17) . . . . ?
C190 C191 C192 C187 -12.9(3) . . . . ?
C186 C187 C192 C193 -114.0(2) . . . . ?
C188 C187 C192 C193 72.0(3) . . . . ?
C186 C187 C192 C191 81.2(3) . . . . ?
C188 C187 C192 C191 -92.8(2) . . . . ?
C191 C192 C193 N34 1.8(2) . . . . ?
C187 C192 C193 N34 -166.23(17) . . . . ?
C191 C192 C193 C194 169.59(17) . . . . ?
C187 C192 C193 C194 1.6(3) . . . . ?
N36 C196 C197 C198 -15.3(2) . . . . ?
C195 C196 C197 C198 -168.50(17) . . . . ?
N36 C196 C197 C202 173.34(14) . . . . ?
C195 C196 C197 C202 20.1(3) . . . . ?
C196 C197 C198 N35 7.50(19) . . . . ?
C202 C197 C198 N35 179.47(13) . . . . ?
C196 C197 C198 C199 -178.84(17) . . . . ?
C202 C197 C198 C199 -6.9(3) . . . . ?
O13 C201 C202 C203 15.5(3) . . . . ?
C200 C201 C202 C203 -159.29(16) . . . . ?
O13 C201 C202 C197 -168.92(16) . . . . ?
C200 C201 C202 C197 16.3(2) . . . . ?
C196 C197 C202 C201 -120.04(19) . . . . ?
C198 C197 C202 C201 70.85(18) . . . . ?
C196 C197 C202 C203 55.5(2) . . . . ?
C198 C197 C202 C203 -113.58(16) . . . . ?
C201 C202 C203 O14 -23.7(3) . . . . ?
C197 C202 C203 O14 160.89(16) . . . . ?
C201 C202 C203 C204 156.30(18) . . . . ?
C197 C202 C203 C204 -19.1(3) . . . . ?
O18 C206 C207 C208 15.4(3) . . . . ?
C205 C206 C207 C208 -167.80(17) . . . . ?
O18 C206 C207 C212 -171.53(19) . . . . ?
C205 C206 C207 C212 5.2(3) . . . . ?
C206 C207 C208 O17 -15.0(3) . . . . ?
C212 C207 C208 O17 171.33(19) . . . . ?
C206 C207 C208 C209 174.26(18) . . . . ?
C212 C207 C208 C209 0.6(3) . . . . ?
N46 C211 C212 C213 8.8(2) . . . . ?
C210 C211 C212 C213 -174.97(18) . . . . ?
N46 C211 C212 C207 -167.36(17) . . . . ?
C210 C211 C212 C207 8.9(3) . . . . ?
C206 C207 C212 C211 97.0(2) . . . . ?
C208 C207 C212 C211 -90.0(2) . . . . ?
C206 C207 C212 C213 -78.2(3) . . . . ?
C208 C207 C212 C213 94.8(2) . . . . ?
C211 C212 C213 N45 -6.4(2) . . . . ?
C207 C212 C213 N45 169.31(19) . . . . ?
C211 C212 C213 C214 174.72(17) . . . . ?
C207 C212 C213 C214 -9.6(3) . . . . ?
N48 C216 C217 C218 -6.7(2) . . . . ?
C215 C216 C217 C218 178.27(18) . . . . ?
N48 C216 C217 C222 -178.96(17) . . . . ?
C215 C216 C217 C222 6.0(3) . . . . ?
C216 C217 C218 N47 1.9(2) . . . . ?
C222 C217 C218 N47 171.9(2) . . . . ?
C216 C217 C218 C219 -172.43(18) . . . . ?
C222 C217 C218 C219 -2.4(4) . . . . ?
O20 C221 C222 C223 12.0(3) . . . . ?
C220 C221 C222 C223 -167.94(19) . . . . ?
O20 C221 C222 C217 -173.21(17) . . . . ?
C220 C221 C222 C217 6.9(3) . . . . ?
C218 C217 C222 C223 87.1(3) . . . . ?
C216 C217 C222 C223 -104.4(2) . . . . ?
C218 C217 C222 C221 -88.0(3) . . . . ?
C216 C217 C222 C221 80.5(2) . . . . ?
C221 C222 C223 O19 -10.8(3) . . . . ?
C217 C222 C223 O19 174.46(18) . . . . ?
C221 C222 C223 C224 166.03(19) . . . . ?
C217 C222 C223 C224 -8.7(3) . . . . ?
O9 C226 C227 C228 -12.9(3) . . . . ?
C225 C226 C227 C228 176.42(16) . . . . ?
O9 C226 C227 C232 165.20(19) . . . . ?
C225 C226 C227 C232 -5.5(3) . . . . ?
C226 C227 C228 O10 6.6(3) . . . . ?
C232 C227 C228 O10 -171.51(17) . . . . ?
C226 C227 C228 C229 -165.52(18) . . . . ?
C232 C227 C228 C229 16.3(3) . . . . ?
N39 C231 C232 C233 -1.2(2) . . . . ?
C230 C231 C232 C233 -178.80(19) . . . . ?
N39 C231 C232 C227 -172.0(2) . . . . ?
C230 C231 C232 C227 10.4(4) . . . . ?
C226 C227 C232 C231 90.2(3) . . . . ?
C228 C227 C232 C231 -91.7(3) . . . . ?
C226 C227 C232 C233 -78.4(3) . . . . ?
C228 C227 C232 C233 99.7(2) . . . . ?
C231 C232 C233 N40 1.9(2) . . . . ?
C227 C232 C233 N40 173.68(19) . . . . ?
C231 C232 C233 C234 179.64(18) . . . . ?
C227 C232 C233 C234 -8.6(3) . . . . ?
N38 C236 C237 C238 2.3(2) . . . . ?
C235 C236 C237 C238 -179.42(17) . . . . ?
N38 C236 C237 C242 179.06(17) . . . . ?
C235 C236 C237 C242 -2.6(3) . . . . ?
C236 C237 C238 N37 -5.00(19) . . . . ?
C242 C237 C238 N37 178.26(17) . . . . ?
C236 C237 C238 C239 -172.75(19) . . . . ?
C242 C237 C238 C239 10.5(3) . . . . ?
O24 C241 C242 C243 8.9(3) . . . . ?
C240 C241 C242 C243 -165.87(18) . . . . ?
O24 C241 C242 C237 -172.94(17) . . . . ?
C240 C241 C242 C237 12.3(3) . . . . ?
C238 C237 C242 C241 -102.3(2) . . . . ?
C236 C237 C242 C241 81.5(2) . . . . ?
C238 C237 C242 C243 75.9(3) . . . . ?
C236 C237 C242 C243 -100.2(2) . . . . ?
C241 C242 C243 O23 -4.5(3) . . . . ?
C237 C242 C243 O23 177.32(18) . . . . ?
C241 C242 C243 C244 177.09(18) . . . . ?
C237 C242 C243 C244 -1.1(3) . . . . ?
O15 C246 C247 C248 -12.3(3) . . . . ?
C245 C246 C247 C248 169.86(17) . . . . ?
O15 C246 C247 C252 173.08(18) . . . . ?
C245 C246 C247 C252 -4.7(3) . . . . ?
C246 C247 C248 O16 16.0(3) . . . . ?
C252 C247 C248 O16 -169.42(17) . . . . ?
C246 C247 C248 C249 -166.86(17) . . . . ?
C252 C247 C248 C249 7.8(3) . . . . ?
N41 C251 C252 C253 3.0(2) . . . . ?
C250 C251 C252 C253 -179.93(18) . . . . ?
N41 C251 C252 C247 172.25(17) . . . . ?
C250 C251 C252 C247 -10.7(3) . . . . ?
C246 C247 C252 C251 -78.6(3) . . . . ?
C248 C247 C252 C251 106.8(2) . . . . ?
C246 C247 C252 C253 87.7(3) . . . . ?
C248 C247 C252 C253 -86.9(3) . . . . ?
C251 C252 C253 N42 -0.2(2) . . . . ?
C247 C252 C253 N42 -168.42(19) . . . . ?
C251 C252 C253 C254 175.12(19) . . . . ?
C247 C252 C253 C254 6.9(3) . . . . ?
O5 C256 C257 C258 13.4(3) . . . . ?
C255 C256 C257 C258 -171.91(16) . . . . ?
O5 C256 C257 C262 -177.97(17) . . . . ?
C255 C256 C257 C262 -3.3(3) . . . . ?
C256 C257 C258 O6 -11.2(3) . . . . ?
C262 C257 C258 O6 -179.75(17) . . . . ?
C256 C257 C258 C259 163.33(17) . . . . ?
C262 C257 C258 C259 -5.2(3) . . . . ?
N43 C261 C262 C263 -13.4(2) . . . . ?
C260 C261 C262 C263 178.45(18) . . . . ?
N43 C261 C262 C257 171.34(17) . . . . ?
C260 C261 C262 C257 3.2(3) . . . . ?
C256 C257 C262 C261 86.6(2) . . . . ?
C258 C257 C262 C261 -104.8(2) . . . . ?
C256 C257 C262 C263 -87.6(2) . . . . ?
C258 C257 C262 C263 81.0(2) . . . . ?
C261 C262 C263 N44 10.9(2) . . . . ?
C257 C262 C263 N44 -174.13(17) . . . . ?
C261 C262 C263 C264 -173.5(2) . . . . ?
C257 C262 C263 C264 1.5(3) . . . . ?
C4 C5 N1 C1 0.6(3) . . . . ?
C6 C5 N1 C1 178.29(15) . . . . ?
C4 C5 N1 Pd1 -168.39(16) . . . . ?
C6 C5 N1 Pd1 9.3(2) . . . . ?
C2 C1 N1 C5 1.1(2) . . . . ?
C2 C1 N1 Pd1 168.92(12) . . . . ?
C9 C10 N2 C6 -2.4(2) . . . . ?
C9 C10 N2 Pd1 173.53(12) . . . . ?
C7 C6 N2 C10 2.3(2) . . . . ?
C5 C6 N2 C10 -174.26(18) . . . . ?
C7 C6 N2 Pd1 -174.37(16) . . . . ?
C5 C6 N2 Pd1 9.1(2) . . . . ?
C16 C17 N3 C13 2.2(2) . . . . ?
C18 C17 N3 C13 -175.75(13) . . . . ?
C16 C17 N3 Pd2 -174.03(13) . . . . ?
C18 C17 N3 Pd2 8.04(16) . . . . ?
C14 C13 N3 C17 -1.7(2) . . . . ?
C14 C13 N3 Pd2 174.12(12) . . . . ?
C21 C22 N4 C18 1.8(2) . . . . ?
C21 C22 N4 Pd2 -179.30(11) . . . . ?
C19 C18 N4 C22 -1.5(2) . . . . ?
C17 C18 N4 C22 174.72(14) . . . . ?
C19 C18 N4 Pd2 179.48(13) . . . . ?
C17 C18 N4 Pd2 -4.27(17) . . . . ?
C28 C29 N5 C25 -6.8(2) . . . . ?
C30 C29 N5 C25 177.24(14) . . . . ?
C28 C29 N5 Pd3 175.02(14) . . . . ?
C30 C29 N5 Pd3 -0.99(17) . . . . ?
C26 C25 N5 C29 4.8(2) . . . . ?
C26 C25 N5 Pd3 -177.12(12) . . . . ?
C31 C30 N6 C34 3.8(2) . . . . ?
C29 C30 N6 C34 -172.37(13) . . . . ?
C31 C30 N6 Pd3 -179.98(13) . . . . ?
C29 C30 N6 Pd3 3.82(16) . . . . ?
C33 C34 N6 C30 -0.9(2) . . . . ?
C33 C34 N6 Pd3 -176.71(11) . . . . ?
C40 C41 N7 C37 1.3(2) . . . . ?
C42 C41 N7 C37 -174.59(14) . . . . ?
C40 C41 N7 Pd4 -178.76(13) . . . . ?
C42 C41 N7 Pd4 5.33(17) . . . . ?
C38 C37 N7 C41 -1.9(2) . . . . ?
C38 C37 N7 Pd4 178.23(13) . . . . ?
C45 C46 N8 C42 -0.6(2) . . . . ?
C45 C46 N8 Pd4 -175.85(13) . . . . ?
C43 C42 N8 C46 -1.9(2) . . . . ?
C41 C42 N8 C46 176.68(14) . . . . ?
C43 C42 N8 Pd4 173.94(15) . . . . ?
C41 C42 N8 Pd4 -7.45(17) . . . . ?
C57 C58 N9 C54 -1.0(3) . . . . ?
C57 C58 N9 Pd5 -176.35(13) . . . . ?
C55 C54 N9 C58 2.4(3) . . . . ?
C53 C54 N9 C58 -175.17(16) . . . . ?
C55 C54 N9 Pd5 178.27(15) . . . . ?
C53 C54 N9 Pd5 0.7(2) . . . . ?
C52 C53 N10 C49 -0.6(2) . . . . ?
C54 C53 N10 C49 179.14(15) . . . . ?
C52 C53 N10 Pd5 172.60(12) . . . . ?
C54 C53 N10 Pd5 -7.63(17) . . . . ?
C50 C49 N10 C53 1.3(2) . . . . ?
C50 C49 N10 Pd5 -171.06(12) . . . . ?
C62 C61 N11 C65 0.3(2) . . . . ?
C62 C61 N11 Pd6 -179.30(12) . . . . ?
C64 C65 N11 C61 -0.8(2) . . . . ?
C66 C65 N11 C61 177.76(15) . . . . ?
C64 C65 N11 Pd6 178.79(14) . . . . ?
C66 C65 N11 Pd6 -2.61(17) . . . . ?
C69 C70 N12 C66 -0.1(2) . . . . ?
C69 C70 N12 Pd6 -173.15(12) . . . . ?
C67 C66 N12 C70 -0.2(2) . . . . ?
C65 C66 N12 C70 -174.90(14) . . . . ?
C67 C66 N12 Pd6 173.64(15) . . . . ?
C65 C66 N12 Pd6 -1.08(18) . . . . ?
C79 C78 N13 C82 0.0(2) . . . . ?
C77 C78 N13 C82 -173.73(15) . . . . ?
C79 C78 N13 Pd7 175.26(14) . . . . ?
C77 C78 N13 Pd7 1.51(18) . . . . ?
C81 C82 N13 C78 -0.1(2) . . . . ?
C81 C82 N13 Pd7 -175.06(12) . . . . ?
C76 C77 N14 C73 1.0(3) . . . . ?
C78 C77 N14 C73 -179.01(18) . . . . ?
C76 C77 N14 Pd7 173.62(16) . . . . ?
C78 C77 N14 Pd7 -6.4(2) . . . . ?
C74 C73 N14 C77 -1.2(3) . . . . ?
C74 C73 N14 Pd7 -172.50(14) . . . . ?
C91 C90 N15 C94 0.4(2) . . . . ?
C89 C90 N15 C94 172.89(14) . . . . ?
C91 C90 N15 Pd8 -179.31(16) . . . . ?
C89 C90 N15 Pd8 -6.81(17) . . . . ?
C93 C94 N15 C90 0.4(2) . . . . ?
C93 C94 N15 Pd8 -179.94(13) . . . . ?
C86 C85 N16 C89 -0.8(2) . . . . ?
C86 C85 N16 Pd8 177.71(13) . . . . ?
C88 C89 N16 C85 1.1(2) . . . . ?
C90 C89 N16 C85 174.40(14) . . . . ?
C88 C89 N16 Pd8 -177.56(13) . . . . ?
C90 C89 N16 Pd8 -4.21(17) . . . . ?
C105 C106 N17 C102 -1.7(2) . . . . ?
C105 C106 N17 Pd9 171.10(13) . . . . ?
C103 C102 N17 C106 1.6(2) . . . . ?
C101 C102 N17 C106 -176.08(14) . . . . ?
C103 C102 N17 Pd9 -172.42(15) . . . . ?
C101 C102 N17 Pd9 9.92(17) . . . . ?
C100 C101 N18 C97 -1.02(18) . . . . ?
C102 C101 N18 C97 -179.71(11) . . . . ?
C100 C101 N18 Pd9 -171.82(10) . . . . ?
C102 C101 N18 Pd9 9.48(18) . . . . ?
C98 C97 N18 C101 1.3(2) . . . . ?
C98 C97 N18 Pd9 170.97(13) . . . . ?
C117 C118 N19 C114 -0.5(2) . . . . ?
C117 C118 N19 Pd10 176.97(13) . . . . ?
C115 C114 N19 C118 0.7(2) . . . . ?
C113 C114 N19 C118 -176.55(13) . . . . ?
C115 C114 N19 Pd10 -176.89(12) . . . . ?
C113 C114 N19 Pd10 5.84(16) . . . . ?
C110 C109 N20 C113 1.0(2) . . . . ?
C110 C109 N20 Pd10 176.42(11) . . . . ?
C112 C113 N20 C109 -1.1(2) . . . . ?
C114 C113 N20 C109 170.50(13) . . . . ?
C112 C113 N20 Pd10 -177.01(13) . . . . ?
C114 C113 N20 Pd10 -5.43(16) . . . . ?
C124 C125 N21 C121 0.0(2) . . . . ?
C126 C125 N21 C121 179.13(14) . . . . ?
C124 C125 N21 Pd11 -179.07(13) . . . . ?
C126 C125 N21 Pd11 0.03(17) . . . . ?
C122 C121 N21 C125 -0.6(2) . . . . ?
C122 C121 N21 Pd11 178.45(12) . . . . ?
C127 C126 N22 C130 0.3(2) . . . . ?
C125 C126 N22 C130 -174.89(14) . . . . ?
C127 C126 N22 Pd11 -177.61(14) . . . . ?
C125 C126 N22 Pd11 7.16(17) . . . . ?
C129 C130 N22 C126 -0.1(2) . . . . ?
C129 C130 N22 Pd11 177.61(13) . . . . ?
C136 C137 N23 C133 -0.1(2) . . . . ?
C138 C137 N23 C133 -176.98(15) . . . . ?
C136 C137 N23 Pd12 165.71(15) . . . . ?
C138 C137 N23 Pd12 -11.14(18) . . . . ?
C134 C133 N23 C137 1.0(2) . . . . ?
C134 C133 N23 Pd12 -163.53(14) . . . . ?
C141 C142 N24 C138 -1.4(2) . . . . ?
C141 C142 N24 Pd12 178.45(12) . . . . ?
C139 C138 N24 C142 1.3(2) . . . . ?
C137 C138 N24 C142 176.68(15) . . . . ?
C139 C138 N24 Pd12 -178.62(14) . . . . ?
C137 C138 N24 Pd12 -3.21(19) . . . . ?
C152 C151 N25 N26 -5.16(18) . . . . ?
C150 C151 N25 N26 173.38(17) . . . . ?
C152 C151 N25 Pd1 -167.43(10) . . . . ?
C150 C151 N25 Pd1 11.1(3) . . . . ?
C152 C153 N26 N25 0.68(16) . . . . ?
C154 C153 N26 N25 177.33(15) . . . . ?
C152 C153 N26 Pd2 169.99(9) . . . . ?
C154 C153 N26 Pd2 -13.4(2) . . . . ?
C151 N25 N26 C153 2.7(2) . . . . ?
Pd1 N25 N26 C153 167.54(9) . . . . ?
C151 N25 N26 Pd2 -167.86(10) . . . . ?
Pd1 N25 N26 Pd2 -3.07(18) . . . . ?
C157 C156 N27 N28 -0.81(16) . . . . ?
C155 C156 N27 N28 -179.18(14) . . . . ?
C157 C156 N27 Pd1 163.24(10) . . . . ?
C155 C156 N27 Pd1 -15.1(2) . . . . ?
C157 C158 N28 N27 -4.44(16) . . . . ?
C159 C158 N28 N27 178.20(15) . . . . ?
C157 C158 N28 Pd2 -161.94(10) . . . . ?
C159 C158 N28 Pd2 20.7(2) . . . . ?
C156 N27 N28 C158 3.29(17) . . . . ?
Pd1 N27 N28 C158 -163.46(9) . . . . ?
C156 N27 N28 Pd2 164.58(9) . . . . ?
Pd1 N27 N28 Pd2 -2.17(17) . . . . ?
C172 C173 N29 N30 -1.57(16) . . . . ?
C174 C173 N29 N30 177.02(14) . . . . ?
C172 C173 N29 Pd3 -161.86(11) . . . . ?
C174 C173 N29 Pd3 16.7(2) . . . . ?
C172 C171 N30 N29 -2.83(16) . . . . ?
C170 C171 N30 N29 -174.54(13) . . . . ?
C172 C171 N30 Pd4 168.67(10) . . . . ?
C170 C171 N30 Pd4 -3.0(2) . . . . ?
C173 N29 N30 C171 2.68(17) . . . . ?
Pd3 N29 N30 C171 166.66(9) . . . . ?
C173 N29 N30 Pd4 -170.12(9) . . . . ?
Pd3 N29 N30 Pd4 -6.14(18) . . . . ?
C177 C176 N31 N32 -1.67(14) . . . . ?
C175 C176 N31 N32 -174.40(15) . . . . ?
C177 C176 N31 Pd3 178.42(10) . . . . ?
C175 C176 N31 Pd3 5.7(2) . . . . ?
C176 N31 N32 C178 1.53(18) . . . . ?
Pd3 N31 N32 C178 -178.54(9) . . . . ?
C176 N31 N32 Pd4 168.84(9) . . . . ?
Pd3 N31 N32 Pd4 -11.23(17) . . . . ?
C177 C178 N32 N31 -0.63(16) . . . . ?
C179 C178 N32 N31 172.02(14) . . . . ?
C177 C178 N32 Pd4 -165.64(9) . . . . ?
C179 C178 N32 Pd4 7.0(2) . . . . ?
C192 C191 N33 N34 -5.66(16) . . . . ?
C190 C191 N33 N34 177.69(14) . . . . ?
C192 C191 N33 Pd5 -159.27(10) . . . . ?
C190 C191 N33 Pd5 24.1(2) . . . . ?
C192 C193 N34 N33 -5.05(17) . . . . ?
C194 C193 N34 N33 -172.42(16) . . . . ?
C192 C193 N34 Pd6 178.16(10) . . . . ?
C194 C193 N34 Pd6 10.8(2) . . . . ?
C191 N33 N34 C193 6.85(17) . . . . ?
Pd5 N33 N34 C193 165.83(9) . . . . ?
C191 N33 N34 Pd6 -175.80(9) . . . . ?
Pd5 N33 N34 Pd6 -16.81(16) . . . . ?
C197 C198 N35 N36 2.36(15) . . . . ?
C199 C198 N35 N36 -171.29(14) . . . . ?
C197 C198 N35 Pd5 173.92(10) . . . . ?
C199 C198 N35 Pd5 0.3(2) . . . . ?
C197 C196 N36 N35 18.33(18) . . . . ?
C195 C196 N36 N35 171.40(14) . . . . ?
C197 C196 N36 Pd6 -160.77(11) . . . . ?
C195 C196 N36 Pd6 -7.7(2) . . . . ?
C198 N35 N36 C196 -11.81(16) . . . . ?
Pd5 N35 N36 C196 175.64(9) . . . . ?
C198 N35 N36 Pd6 167.52(9) . . . . ?
Pd5 N35 N36 Pd6 -5.03(18) . . . . ?
C237 C238 N37 N38 6.05(19) . . . . ?
C239 C238 N37 N38 175.71(15) . . . . ?
C237 C238 N37 Pd9 177.58(14) . . . . ?
C239 C238 N37 Pd9 -12.8(3) . . . . ?
C237 C236 N38 N37 1.5(2) . . . . ?
C235 C236 N38 N37 -176.75(17) . . . . ?
C237 C236 N38 Pd10 169.50(13) . . . . ?
C235 C236 N38 Pd10 -8.7(3) . . . . ?
C238 N37 N38 C236 -5.0(2) . . . . ?
Pd9 N37 N38 C236 -178.45(12) . . . . ?
C238 N37 N38 Pd10 -175.03(11) . . . . ?
Pd9 N37 N38 Pd10 11.47(15) . . . . ?
C232 C231 N39 N40 0.0(2) . . . . ?
C230 C231 N39 N40 177.93(17) . . . . ?
C232 C231 N39 Pd9 156.66(17) . . . . ?
C230 C231 N39 Pd9 -25.5(3) . . . . ?
C232 C233 N40 N39 -2.1(2) . . . . ?
C234 C233 N40 N39 -179.69(18) . . . . ?
C232 C233 N40 Pd10 -171.27(14) . . . . ?
C234 C233 N40 Pd10 11.1(3) . . . . ?
C231 N39 N40 C233 1.3(2) . . . . ?
Pd9 N39 N40 C233 -163.11(14) . . . . ?
C231 N39 N40 Pd10 171.73(13) . . . . ?
Pd9 N39 N40 Pd10 7.35(18) . . . . ?
C252 C251 N41 N42 -4.5(2) . . . . ?
C250 C251 N41 N42 178.27(17) . . . . ?
C252 C251 N41 Pd11 -162.80(15) . . . . ?
C250 C251 N41 Pd11 20.0(3) . . . . ?
C252 C253 N42 N41 -2.7(2) . . . . ?
C254 C253 N42 N41 -178.46(17) . . . . ?
C252 C253 N42 Pd12 160.98(13) . . . . ?
C254 C253 N42 Pd12 -14.8(3) . . . . ?
C251 N41 N42 C253 4.3(2) . . . . ?
Pd11 N41 N42 C253 166.52(13) . . . . ?
C251 N41 N42 Pd12 -161.61(12) . . . . ?
Pd11 N41 N42 Pd12 0.58(18) . . . . ?
C262 C261 N43 N44 10.7(2) . . . . ?
C260 C261 N43 N44 179.88(15) . . . . ?
C262 C261 N43 Pd11 168.99(13) . . . . ?
C260 C261 N43 Pd11 -21.8(3) . . . . ?
C262 C263 N44 N43 -4.6(2) . . . . ?
C264 C263 N44 N43 179.08(16) . . . . ?
C262 C263 N44 Pd12 -175.51(13) . . . . ?
C264 C263 N44 Pd12 8.2(3) . . . . ?
C261 N43 N44 C263 -3.6(2) . . . . ?
Pd11 N43 N44 C263 -166.34(12) . . . . ?
C261 N43 N44 Pd12 168.89(12) . . . . ?
Pd11 N43 N44 Pd12 6.12(16) . . . . ?
C212 C213 N45 N46 1.4(2) . . . . ?
C214 C213 N45 N46 -179.73(18) . . . . ?
C212 C213 N45 Pd8 168.81(13) . . . . ?
C214 C213 N45 Pd8 -12.3(3) . . . . ?
C212 C211 N46 N45 -8.1(2) . . . . ?
C210 C211 N46 N45 175.09(16) . . . . ?
C212 C211 N46 Pd7 -166.09(13) . . . . ?
C210 C211 N46 Pd7 17.1(2) . . . . ?
C213 N45 N46 C211 4.3(2) . . . . ?
Pd8 N45 N46 C211 -165.08(12) . . . . ?
C213 N45 N46 Pd7 164.22(13) . . . . ?
Pd8 N45 N46 Pd7 -5.20(17) . . . . ?
C217 C218 N47 N48 3.1(2) . . . . ?
C219 C218 N47 N48 177.80(16) . . . . ?
C217 C218 N47 Pd8 -168.48(14) . . . . ?
C219 C218 N47 Pd8 6.2(3) . . . . ?
C217 C216 N48 N47 9.0(2) . . . . ?
C215 C216 N48 N47 -175.67(16) . . . . ?
C217 C216 N48 Pd7 165.43(13) . . . . ?
C215 C216 N48 Pd7 -19.2(3) . . . . ?
C218 N47 N48 C216 -7.4(2) . . . . ?
Pd8 N47 N48 C216 165.78(13) . . . . ?
C218 N47 N48 Pd7 -168.67(12) . . . . ?
Pd8 N47 N48 Pd7 4.51(17) . . . . ?
C162 C163 O1 Fe1 13.2(2) . . . . ?
C164 C163 O1 Fe1 -169.39(9) . . . . ?
C162 C161 O2 Fe1 -4.3(2) . . . . ?
C160 C161 O2 Fe1 172.97(9) . . . . ?
C167 C166 O3 Fe1 20.53(19) . . . . ?
C165 C166 O3 Fe1 -158.78(11) . . . . ?
O2 Fe1 O3 C166 139.33(11) . . . . ?
O5 Fe1 O3 C166 55.38(10) . . . . ?
O4 Fe1 O3 C166 -40.84(10) . . . . ?
O1 Fe1 O3 C166 -135.62(10) . . . . ?
C167 C168 O4 Fe1 -22.7(2) . . . . ?
C169 C168 O4 Fe1 160.95(9) . . . . ?
C257 C256 O5 Fe1 14.6(3) . . . . ?
C255 C256 O5 Fe1 -160.38(11) . . . . ?
C257 C258 O6 Fe1 -19.0(3) . . . . ?
C259 C258 O6 Fe1 166.05(11) . . . . ?
C182 C181 O7 Fe2 -19.1(3) . . . . ?
C180 C181 O7 Fe2 161.96(10) . . . . ?
C184 C183 O8 Fe2 -169.52(10) . . . . ?
C182 C183 O8 Fe2 20.5(2) . . . . ?
C227 C226 O9 Fe2 -18.6(3) . . . . ?
C225 C226 O9 Fe2 151.96(12) . . . . ?
C227 C228 O10 Fe2 29.9(3) . . . . ?
C229 C228 O10 Fe2 -157.46(13) . . . . ?
C187 C188 O11 Fe2 4.3(3) . . . . ?
C189 C188 O11 Fe2 -170.27(9) . . . . ?
C187 C186 O12 Fe2 -15.2(2) . . . . ?
C185 C186 O12 Fe2 174.05(9) . . . . ?
C202 C201 O13 Fe3 7.4(3) . . . . ?
C200 C201 O13 Fe3 -177.47(9) . . . . ?
C202 C203 O14 Fe3 8.9(3) . . . . ?
C204 C203 O14 Fe3 -171.08(13) . . . . ?
C247 C246 O15 Fe3 -22.5(3) . . . . ?
C245 C246 O15 Fe3 155.40(12) . . . . ?
C247 C248 O16 Fe3 17.5(3) . . . . ?
C249 C248 O16 Fe3 -159.77(12) . . . . ?
C207 C208 O17 Fe3 -13.7(3) . . . . ?
C209 C208 O17 Fe3 157.74(12) . . . . ?
C207 C206 O18 Fe3 14.0(3) . . . . ?
C205 C206 O18 Fe3 -162.87(12) . . . . ?
C222 C223 O19 Fe4 -24.2(3) . . . . ?
C224 C223 O19 Fe4 158.56(12) . . . . ?
C222 C221 O20 Fe4 20.5(3) . . . . ?
C220 C221 O20 Fe4 -159.57(12) . . . . ?
C147 C146 O21 Fe4 16.0(2) . . . . ?
C145 C146 O21 Fe4 -164.45(10) . . . . ?
C147 C148 O22 Fe4 -6.4(2) . . . . ?
C149 C148 O22 Fe4 178.77(9) . . . . ?
C242 C243 O23 Fe4 -29.4(3) . . . . ?
C244 C243 O23 Fe4 149.11(13) . . . . ?
C242 C241 O24 Fe4 19.4(3) . . . . ?
C240 C241 O24 Fe4 -165.28(11) . . . . ?

_refine_diff_density_max         1.021
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.072



