# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 1996862'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;University of Angers, UMR CNRS
France
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

_audit_creation_date             2020-04-14T15:40:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'3(C152 H136 Fe2 N4 P4 Pd2 S8), 12( C F3 O3 S), solvent'
_chemical_formula_sum            'C468 H408 F36 Fe6 N12 O36 P12 Pd6 S36'
_chemical_formula_weight         9959.34

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   26.6259(15)
_cell_length_b                   34.233(2)
_cell_length_c                   37.535(2)
_cell_angle_alpha                69.996(5)
_cell_angle_beta                 87.800(5)
_cell_angle_gamma                73.300(5)
_cell_volume                     30724(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(5)
_cell_measurement_reflns_used    9000
_cell_measurement_theta_min      3.145
_cell_measurement_theta_max      58.711

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.082
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_F_000             10200

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.53553
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150.0(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.2529
_diffrn_reflns_number            110690
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.779
_diffrn_reflns_theta_max         62.024
_diffrn_reflns_theta_full        62.024
_diffrn_measured_fraction_theta_full 0.814
_diffrn_measured_fraction_theta_max 0.814
_diffrn_reflns_Laue_measured_fraction_full 0.814
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_point_group_measured_fraction_full 0.814
_diffrn_reflns_point_group_measured_fraction_max 0.814
_reflns_Friedel_coverage         0
_reflns_number_total             78748
_reflns_number_gt                18381
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         78748
_refine_ls_number_parameters     3871
_refine_ls_number_restraints     713
_refine_ls_R_factor_all          0.2744
_refine_ls_R_factor_gt           0.1374
_refine_ls_wR_factor_ref         0.466
_refine_ls_wR_factor_gt          0.3594
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.0625(6) 0.3210(3) 0.3916(3) 0.112(5) Uani 1 1 d G . . . .
C1 C 0.0087(6) 0.3355(4) 0.3949(3) 0.122(7) Uani 1 1 d G . . . .
H1 H -0.014591 0.343675 0.374019 0.146 Uiso 1 1 calc R U . . .
C2 C -0.0102(5) 0.3376(4) 0.4294(5) 0.158(10) Uani 1 1 d G . . . .
H2 H -0.046203 0.347323 0.431616 0.19 Uiso 1 1 calc R U . . .
C3 C 0.0246(8) 0.3254(4) 0.4606(3) 0.174(11) Uani 1 1 d G . . . .
C4 C 0.0784(7) 0.3109(4) 0.4573(3) 0.165(10) Uani 1 1 d G U . . .
H4 H 0.101723 0.302688 0.4782 0.198 Uiso 1 1 calc R U . . .
C5 C 0.0974(5) 0.3087(4) 0.4228(4) 0.152(8) Uani 1 1 d G . . . .
H5 H 0.133336 0.299039 0.420604 0.182 Uiso 1 1 calc R U . . .
C6 C 0.0050(10) 0.3286(6) 0.4967(6) 0.141(8) Uani 1 1 d . . . . .
C7 C -0.0042(13) 0.3266(8) 0.5260(6) 0.211(15) Uani 1 1 d . . . . .
C8 C -0.0328(11) 0.3333(7) 0.5598(5) 0.155(10) Uani 1 1 d . . . . .
C9 C -0.0039(10) 0.3353(7) 0.5851(6) 0.178(10) Uani 1 1 d . . . . .
H9 H 0.030773 0.333665 0.579476 0.213 Uiso 1 1 calc R U . . .
C10 C -0.0188(9) 0.3400(6) 0.6228(5) 0.133(7) Uani 1 1 d . . . . .
H10 H 0.0018 0.347282 0.637518 0.16 Uiso 1 1 calc R U . . .
C11 C -0.0613(12) 0.3330(7) 0.6321(7) 0.156(11) Uani 1 1 d . . . . .
C12 C -0.0955(12) 0.3260(8) 0.6050(8) 0.166(10) Uani 1 1 d . . . . .
C13 C -0.0835(9) 0.3259(6) 0.5690(5) 0.130(7) Uani 1 1 d . . . . .
H13 H -0.105149 0.321651 0.55272 0.157 Uiso 1 1 calc R U . . .
C14 C -0.1480(7) 0.3250(5) 0.6234(5) 0.165(9) Uani 1 1 d G . . . .
C15 C -0.1466(7) 0.3285(5) 0.6591(5) 0.153(9) Uani 1 1 d G . . . .
C16 C -0.1885(10) 0.3243(5) 0.6819(4) 0.146(8) Uani 1 1 d G . . . .
H16 H -0.187561 0.326655 0.705858 0.175 Uiso 1 1 calc R U . . .
C17 C -0.2318(8) 0.3168(7) 0.6690(6) 0.260(19) Uani 1 1 d G . . . .
H17 H -0.259807 0.314028 0.684251 0.312 Uiso 1 1 calc R U . . .
C18 C -0.2332(7) 0.3133(6) 0.6332(7) 0.25(2) Uani 1 1 d G . . . .
C19 C -0.1913(9) 0.3174(5) 0.6104(4) 0.170(9) Uani 1 1 d G . . . .
H19 H -0.192196 0.315125 0.586479 0.205 Uiso 1 1 calc R U . . .
C20 C -0.0953(10) 0.3358(7) 0.6652(6) 0.144(8) Uani 1 1 d . . . . .
C21 C -0.2668(14) 0.2972(11) 0.6235(8) 0.206(12) Uani 1 1 d . U . . .
C22 C -0.3147(12) 0.2967(10) 0.6095(8) 0.192(11) Uani 1 1 d . U . . .
C23 C -0.3567(7) 0.2816(7) 0.5992(8) 0.255(18) Uani 1 1 d G U . . .
C24 C -0.3666(8) 0.2845(5) 0.5622(6) 0.230(15) Uani 1 1 d G . . . .
H24 H -0.349668 0.299582 0.542458 0.277 Uiso 1 1 calc R U . . .
C25 C -0.4019(8) 0.2648(7) 0.5546(5) 0.184(10) Uani 1 1 d G . . . .
H25 H -0.408535 0.266722 0.529823 0.221 Uiso 1 1 calc R U . . .
N4 N -0.4272(6) 0.2423(7) 0.5841(8) 0.266(14) Uani 1 1 d G U . . .
C26 C -0.4173(8) 0.2394(8) 0.6211(6) 0.29(2) Uani 1 1 d G . . . .
H26 H -0.434243 0.224304 0.640817 0.352 Uiso 1 1 calc R U . . .
C27 C -0.3820(9) 0.2591(9) 0.6287(5) 0.261(18) Uani 1 1 d G . . . .
H27 H -0.375376 0.257164 0.653452 0.313 Uiso 1 1 calc R U . . .
C28 C -0.0814(9) 0.3416(7) 0.6947(5) 0.150(9) Uani 1 1 d . . . . .
C29 C -0.0645(10) 0.3493(10) 0.7616(6) 0.166(10) Uani 1 1 d . . . . .
C30 C -0.0227(10) 0.3461(8) 0.7507(6) 0.153(9) Uani 1 1 d . . . . .
C31 C -0.1057(15) 0.4081(10) 0.7956(7) 0.216(13) Uani 1 1 d . . . . .
C32 C -0.1668(15) 0.4302(11) 0.7794(8) 0.219(13) Uani 1 1 d . . . . .
C33 C -0.1926(16) 0.4816(10) 0.7679(7) 0.252(17) Uani 1 1 d . . . . .
C37 C 0.0851(13) 0.3021(10) 0.7804(12) 0.39(2) Uani 1 1 d D U . . .
C43 C 0.1143(8) 0.2108(6) 0.3930(4) 0.153(8) Uani 1 1 d . . . . .
H43 H 0.148996 0.210618 0.388631 0.183 Uiso 1 1 calc R U . . .
C44 C 0.1039(9) 0.1742(5) 0.4201(4) 0.135(7) Uani 1 1 d . . . . .
H44 H 0.131173 0.152111 0.436028 0.162 Uiso 1 1 calc R U . . .
C45 C 0.0521(10) 0.1712(9) 0.4231(7) 0.158(9) Uani 1 1 d . . . . .
C46 C 0.0113(11) 0.2073(8) 0.3981(5) 0.166(9) Uani 1 1 d . . . . .
H46 H -0.022924 0.205956 0.396561 0.199 Uiso 1 1 calc R U . . .
C47 C 0.0258(8) 0.2451(5) 0.3760(4) 0.129(7) Uani 1 1 d . . . . .
H47 H -0.000696 0.27026 0.363041 0.154 Uiso 1 1 calc R U . . .
C48 C 0.0420(11) 0.1341(8) 0.4508(6) 0.200(12) Uani 1 1 d . . . . .
C49 C 0.0363(10) 0.1036(9) 0.4702(5) 0.196(12) Uani 1 1 d . . . . .
C50 C 0.0372(14) 0.0562(11) 0.5015(5) 0.174(13) Uani 1 1 d . . . . .
C51 C 0.0775(11) 0.0207(9) 0.5147(7) 0.183(13) Uani 1 1 d . . . . .
H51 H 0.111193 0.019988 0.506874 0.219 Uiso 1 1 calc R U . . .
C52 C 0.0678(10) -0.0123(8) 0.5385(6) 0.155(9) Uani 1 1 d . . . . .
H52 H 0.093858 -0.038862 0.546575 0.186 Uiso 1 1 calc R U . . .
C53 C 0.0162(12) -0.0089(8) 0.5531(6) 0.165(11) Uani 1 1 d . . . . .
C54 C -0.0327(13) 0.0265(8) 0.5394(4) 0.150(9) Uani 1 1 d . . . . .
C55 C -0.0212(12) 0.0647(7) 0.5118(5) 0.165(10) Uani 1 1 d . . . . .
H55 H -0.046374 0.091522 0.501416 0.199 Uiso 1 1 calc R U . . .
C56 C -0.0089(14) -0.0439(10) 0.5797(4) 0.179(13) Uani 1 1 d . . . . .
C57 C -0.0635(10) -0.0231(9) 0.5809(6) 0.161(11) Uani 1 1 d . . . . .
C58 C -0.0751(11) 0.0210(9) 0.5551(6) 0.162(12) Uani 1 1 d . . . . .
C59 C -0.1199(11) 0.0407(9) 0.5581(7) 0.169(12) Uani 1 1 d . . . . .
H59 H -0.126979 0.070067 0.543808 0.203 Uiso 1 1 calc R U . . .
C60 C -0.1652(10) 0.0319(7) 0.5772(6) 0.143(7) Uani 1 1 d . . . . .
C61 C -0.1444(12) -0.0171(9) 0.6016(6) 0.160(9) Uani 1 1 d . . . . .
H61 H -0.167676 -0.029622 0.617233 0.192 Uiso 1 1 calc R U . . .
C62 C -0.0966(9) -0.0422(7) 0.6020(6) 0.147(9) Uani 1 1 d . . . . .
H62 H -0.086576 -0.071763 0.616317 0.177 Uiso 1 1 calc R U . . .
C63 C -0.2154(11) 0.0559(10) 0.5790(8) 0.191(13) Uani 1 1 d . . . . .
C64 C -0.2550(11) 0.0793(12) 0.5788(12) 0.28(3) Uani 1 1 d . . . . .
C65 C -0.3076(6) 0.1107(6) 0.5773(9) 0.26(2) Uani 1 1 d G . . . .
C66 C -0.3329(10) 0.1402(8) 0.5428(6) 0.266(18) Uani 1 1 d G U . . .
H66 H -0.316739 0.140837 0.520264 0.319 Uiso 1 1 calc R U . . .
C67 C -0.3824(10) 0.1687(7) 0.5419(5) 0.31(2) Uani 1 1 d G U . . .
H67 H -0.399306 0.188448 0.518836 0.372 Uiso 1 1 calc R U . . .
N3 N -0.4066(5) 0.1677(6) 0.5756(7) 0.227(11) Uani 1 1 d G . . . .
C68 C -0.3813(7) 0.1382(7) 0.6101(5) 0.277(19) Uani 1 1 d G . . . .
H68 H -0.397466 0.137566 0.632595 0.333 Uiso 1 1 calc R U . . .
C69 C -0.3318(7) 0.1097(6) 0.6109(6) 0.34(3) Uani 1 1 d G . . . .
H69 H -0.314899 0.089955 0.634024 0.402 Uiso 1 1 calc R U . . .
C70 C 0.0244(7) -0.0870(6) 0.6002(5) 0.150(9) Uani 1 1 d . . . . .
C71 C 0.1014(9) -0.1606(6) 0.6290(7) 0.179(10) Uani 1 1 d . . . . .
C72 C 0.0613(8) -0.1671(7) 0.6491(5) 0.141(8) Uani 1 1 d . . . . .
C79 C 0.0648(10) -0.2014(7) 0.7244(6) 0.178(10) Uani 1 1 d . . . . .
H79A H 0.077935 -0.227713 0.746181 0.213 Uiso 1 1 calc R U . . .
H79B H 0.089113 -0.18424 0.720902 0.213 Uiso 1 1 calc R U . . .
C80 C 0.0101(14) -0.1753(10) 0.7315(7) 0.206(14) Uani 1 1 d . U . . .
H80A H -0.001735 -0.147386 0.711119 0.247 Uiso 1 1 calc R U . . .
H80B H -0.015251 -0.191077 0.732799 0.247 Uiso 1 1 calc R U . . .
C81 C 0.0153(10) -0.1697(8) 0.7645(8) 0.207(11) Uani 1 1 d . U . . .
H81A H 0.043451 -0.156446 0.762608 0.249 Uiso 1 1 calc R U . . .
H81B H 0.0272 -0.198336 0.783823 0.249 Uiso 1 1 calc R U . . .
C82 C -0.0376(10) -0.1394(9) 0.7816(8) 0.222(11) Uani 1 1 d D U . . .
H82A H -0.046339 -0.110483 0.762565 0.267 Uiso 1 1 calc R U . . .
H82B H -0.066314 -0.150824 0.779456 0.267 Uiso 1 1 calc R U . . .
C83 C -0.0440(15) -0.1315(13) 0.8201(10) 0.314(19) Uani 1 1 d D U . . .
H83A H -0.047084 -0.157511 0.839979 0.377 Uiso 1 1 calc R U . . .
H83B H -0.01319 -0.124944 0.826635 0.377 Uiso 1 1 calc R U . . .
C84 C -0.0921(14) -0.0942(12) 0.8171(10) 0.334(18) Uani 1 1 d D U . . .
H84A H -0.095934 -0.089431 0.84091 0.5 Uiso 1 1 calc R U . . .
H84B H -0.088737 -0.068471 0.797539 0.5 Uiso 1 1 calc R U . . .
H84C H -0.122548 -0.100958 0.81085 0.5 Uiso 1 1 calc R U . . .
C85 C 0.0322(6) 0.4144(6) 0.3247(4) 0.105(6) Uani 1 1 d . . . . .
C86 C -0.0104(10) 0.4289(6) 0.3015(5) 0.126(7) Uani 1 1 d . . . . .
H86 H -0.006154 0.420435 0.280213 0.151 Uiso 1 1 calc R U . . .
C87 C -0.0632(9) 0.4562(6) 0.3038(6) 0.136(8) Uani 1 1 d . . . . .
H87 H -0.090562 0.466172 0.285297 0.163 Uiso 1 1 calc R U . . .
C88 C -0.0673(10) 0.4661(8) 0.3403(6) 0.147(9) Uani 1 1 d . . . . .
H88 H -0.098547 0.480968 0.347638 0.176 Uiso 1 1 calc R U . . .
C89 C -0.0211(12) 0.4513(8) 0.3611(6) 0.139(9) Uani 1 1 d . . . . .
H89 H -0.021428 0.461015 0.381397 0.167 Uiso 1 1 calc R U . . .
C90 C 0.0266(10) 0.4239(7) 0.3571(5) 0.114(7) Uani 1 1 d . . . . .
H90 H 0.053801 0.41251 0.375937 0.137 Uiso 1 1 calc R U . . .
C91 C 0.1432(5) 0.3855(5) 0.3392(3) 0.115(7) Uani 1 1 d G . . . .
C92 C 0.1823(6) 0.3489(4) 0.3609(4) 0.122(6) Uani 1 1 d G . . . .
H92 H 0.18075 0.321319 0.363279 0.146 Uiso 1 1 calc R U . . .
C93 C 0.2236(5) 0.3535(6) 0.3791(4) 0.205(13) Uani 1 1 d G . . . .
H93 H 0.249702 0.329059 0.393601 0.246 Uiso 1 1 calc R U . . .
C94 C 0.2259(6) 0.3948(7) 0.3755(4) 0.232(17) Uani 1 1 d G . . . .
H94 H 0.253505 0.397858 0.387649 0.279 Uiso 1 1 calc R U . . .
C95 C 0.1868(7) 0.4313(5) 0.3538(4) 0.169(11) Uani 1 1 d G . . . .
H95 H 0.188356 0.458918 0.351374 0.203 Uiso 1 1 calc R U . . .
C96 C 0.1455(5) 0.4267(4) 0.3356(4) 0.127(7) Uani 1 1 d G . . . .
H96 H 0.119404 0.45118 0.321051 0.153 Uiso 1 1 calc R U . . .
C97 C 0.1420(8) 0.2208(6) 0.3105(5) 0.114(7) Uani 1 1 d . . . . .
C98 C 0.1928(8) 0.2050(6) 0.3200(5) 0.105(6) Uani 1 1 d . . . . .
H98 H 0.212601 0.223989 0.317641 0.126 Uiso 1 1 calc R U . . .
C99 C 0.2170(10) 0.1612(11) 0.3334(7) 0.178(11) Uani 1 1 d . . . . .
H99 H 0.253255 0.15044 0.338189 0.214 Uiso 1 1 calc R U . . .
C100 C 0.1859(12) 0.1326(7) 0.3398(7) 0.172(11) Uani 1 1 d . . . . .
H100 H 0.20024 0.103126 0.353251 0.207 Uiso 1 1 calc R U . . .
C101 C 0.1318(10) 0.1497(7) 0.3254(5) 0.132(7) Uani 1 1 d . . . . .
H101 H 0.112215 0.131389 0.324804 0.158 Uiso 1 1 calc R U . . .
C102 C 0.1091(9) 0.1961(6) 0.3118(4) 0.128(7) Uani 1 1 d . . . . .
H102 H 0.073583 0.208774 0.304213 0.153 Uiso 1 1 calc R U . . .
C103 C 0.0627(6) 0.2865(4) 0.2632(4) 0.116(8) Uani 1 1 d G . . . .
C104 C 0.0144(8) 0.3090(4) 0.2720(3) 0.117(8) Uani 1 1 d G . . . .
H104 H 0.012344 0.319001 0.29228 0.14 Uiso 1 1 calc R U . . .
C105 C -0.0310(5) 0.3167(4) 0.2503(5) 0.144(9) Uani 1 1 d G . . . .
H105 H -0.063337 0.331822 0.256192 0.173 Uiso 1 1 calc R U . . .
C106 C -0.0280(6) 0.3018(5) 0.2200(4) 0.175(12) Uani 1 1 d G . . . .
H106 H -0.058295 0.306978 0.205507 0.21 Uiso 1 1 calc R U . . .
C107 C 0.0204(9) 0.2793(4) 0.2112(3) 0.124(7) Uani 1 1 d G . . . .
H107 H 0.022426 0.269313 0.19091 0.149 Uiso 1 1 calc R U . . .
C108 C 0.0657(6) 0.2716(3) 0.2328(5) 0.145(9) Uani 1 1 d G . . . .
H108 H 0.098107 0.256491 0.226997 0.174 Uiso 1 1 calc R U . . .
C109 C 0.1006(8) 0.3996(5) 0.2661(4) 0.126(7) Uani 1 1 d . . . . .
C110 C 0.0735(7) 0.3959(5) 0.2356(4) 0.110(6) Uani 1 1 d . . . . .
H110 H 0.046945 0.382577 0.238478 0.132 Uiso 1 1 calc R U . . .
C111 C 0.0930(7) 0.4155(5) 0.2004(4) 0.100(5) Uani 1 1 d . . . . .
H111 H 0.08144 0.418335 0.176334 0.121 Uiso 1 1 calc R U . . .
C112 C 0.1344(10) 0.4302(6) 0.2098(5) 0.164(10) Uani 1 1 d . . . . .
H112 H 0.156787 0.442704 0.193189 0.196 Uiso 1 1 calc R U . . .
C113 C 0.1344(7) 0.4213(5) 0.2511(5) 0.117(6) Uani 1 1 d . . . . .
H113 H 0.155218 0.429836 0.264626 0.14 Uiso 1 1 calc R U . . .
C114 C 0.1600(8) 0.3002(7) 0.2654(6) 0.143(8) Uani 1 1 d . . . . .
C115 C 0.2051(9) 0.3080(7) 0.2816(6) 0.153(8) Uani 1 1 d . . . . .
H115 H 0.213778 0.300475 0.30732 0.183 Uiso 1 1 calc R U . . .
C116 C 0.2343(10) 0.3303(8) 0.2490(7) 0.174(11) Uani 1 1 d . . . . .
H116 H 0.260868 0.342676 0.250033 0.209 Uiso 1 1 calc R U . . .
C117 C 0.2099(9) 0.3277(8) 0.2141(8) 0.185(12) Uani 1 1 d . . . . .
H117 H 0.220606 0.337639 0.189591 0.222 Uiso 1 1 calc R U . . .
C118 C 0.1689(9) 0.3081(5) 0.2237(5) 0.137(8) Uani 1 1 d . . . . .
H118 H 0.150488 0.301292 0.207238 0.164 Uiso 1 1 calc R U . . .
C119 C -0.5307(14) 0.1261(13) 0.6029(9) 0.34(3) Uani 1 1 d G U . . .
C120 C -0.5559(13) 0.0946(18) 0.6070(11) 0.42(3) Uani 1 1 d G U . . .
H120 H -0.568178 0.091368 0.585598 0.509 Uiso 1 1 calc R U . . .
C121 C -0.5628(10) 0.0679(10) 0.6431(18) 0.49(3) Uani 1 1 d G U . . .
H121 H -0.579678 0.046821 0.645795 0.591 Uiso 1 1 calc R U . . .
C122 C -0.5445(12) 0.0727(10) 0.6750(9) 0.319(15) Uani 1 1 d G U . . .
H122 H -0.549083 0.054845 0.699165 0.383 Uiso 1 1 calc R U . . .
C123 C -0.5193(11) 0.1042(15) 0.6709(11) 0.38(3) Uani 1 1 d G U . . .
H123 H -0.506986 0.107415 0.692338 0.456 Uiso 1 1 calc R U . . .
C124 C -0.5124(10) 0.1309(8) 0.6349(18) 0.30(2) Uani 1 1 d G . . . .
H124 H -0.495485 0.151962 0.632142 0.358 Uiso 1 1 calc R U . . .
C125 C -0.4909(10) 0.1372(13) 0.5279(11) 0.32(2) Uani 1 1 d G U . . .
C126 C -0.4631(13) 0.0940(13) 0.5468(6) 0.31(2) Uani 1 1 d G U . . .
H126 H -0.470327 0.079795 0.571527 0.372 Uiso 1 1 calc R U . . .
C127 C -0.4243(11) 0.0721(7) 0.5288(11) 0.282(17) Uani 1 1 d G U . . .
H127 H -0.405681 0.043197 0.541482 0.338 Uiso 1 1 calc R U . . .
C128 C -0.4135(12) 0.0934(13) 0.4919(11) 0.46(4) Uani 1 1 d G U . . .
H128 H -0.387539 0.07869 0.479902 0.551 Uiso 1 1 calc R U . . .
C129 C -0.4413(15) 0.1366(14) 0.4731(6) 0.52(5) Uani 1 1 d G U . . .
H129 H -0.434041 0.150781 0.448367 0.628 Uiso 1 1 calc R U . . .
C130 C -0.4800(12) 0.1585(7) 0.4911(11) 0.34(2) Uani 1 1 d G U . . .
H130 H -0.498686 0.18738 0.478412 0.413 Uiso 1 1 calc R U . . .
C131 C -0.603(3) 0.278(3) 0.5974(17) 0.51(2) Uani 1 1 d G U . . .
C132 C -0.5852(13) 0.2427(18) 0.631(3) 0.516(19) Uani 1 1 d G U . . .
H132 H -0.55898 0.218119 0.630543 0.619 Uiso 1 1 calc R U . . .
C133 C -0.607(3) 0.244(2) 0.6647(18) 0.55(3) Uani 1 1 d G U . . .
H133 H -0.595393 0.220754 0.687132 0.654 Uiso 1 1 calc R U . . .
C134 C -0.646(3) 0.281(3) 0.6652(17) 0.57(3) Uani 1 1 d G U . . .
H134 H -0.660817 0.282129 0.687871 0.678 Uiso 1 1 calc R U . . .
C135 C -0.6636(13) 0.3163(18) 0.632(3) 0.58(3) Uani 1 1 d G U . . .
H135 H -0.689828 0.340871 0.632021 0.697 Uiso 1 1 calc R U . . .
C136 C -0.642(3) 0.315(2) 0.5978(17) 0.52(2) Uani 1 1 d G U . . .
H136 H -0.653416 0.338237 0.575432 0.619 Uiso 1 1 calc R U . . .
C137 C -0.5238(9) 0.3205(7) 0.5509(10) 0.46(2) Uani 1 1 d DG U . . .
C138 C -0.5082(12) 0.3513(10) 0.5604(7) 0.47(2) Uani 1 1 d G U . . .
H138 H -0.51033 0.351396 0.585189 0.563 Uiso 1 1 calc R U . . .
C139 C -0.4895(12) 0.3819(7) 0.5330(13) 0.458(18) Uani 1 1 d G U . . .
H139 H -0.479105 0.402523 0.539333 0.55 Uiso 1 1 calc R U . . .
C140 C -0.4864(11) 0.3818(11) 0.4960(10) 0.415(16) Uani 1 1 d G U . . .
H140 H -0.473886 0.402252 0.477574 0.498 Uiso 1 1 calc R U . . .
C141 C -0.5020(13) 0.3510(16) 0.4864(7) 0.465(18) Uani 1 1 d G U . . .
H141 H -0.499892 0.350853 0.46167 0.558 Uiso 1 1 calc R U . . .
C142 C -0.5207(11) 0.3203(12) 0.5139(13) 0.47(2) Uani 1 1 d G U . . .
H142 H -0.531117 0.299724 0.507524 0.564 Uiso 1 1 calc R U . . .
C143 C -0.5839(11) 0.1864(12) 0.5433(16) 0.445(14) Uani 1 1 d G U . . .
C144 C -0.6043(19) 0.1854(10) 0.5094(12) 0.401(18) Uani 1 1 d G U . . .
H144 H -0.5847 0.175734 0.491349 0.482 Uiso 1 1 calc R U . . .
C145 C -0.6599(18) 0.2016(12) 0.5077(10) 0.442(11) Uani 1 1 d G U . . .
H145 H -0.683137 0.204552 0.488409 0.531 Uiso 1 1 calc R U . . .
C146 C -0.6739(12) 0.2127(8) 0.5406(13) 0.340(11) Uani 1 1 d G U . . .
H146 H -0.707897 0.224135 0.546737 0.408 Uiso 1 1 calc R U . . .
C147 C -0.627(2) 0.2033(12) 0.5627(8) 0.42(2) Uani 1 1 d G U . . .
H147 H -0.624763 0.20742 0.585725 0.508 Uiso 1 1 calc R U . . .
C148 C -0.6072(16) 0.2866(13) 0.5134(9) 0.42(2) Uani 1 1 d G U . . .
C149 C -0.5908(12) 0.2725(8) 0.4822(13) 0.393(18) Uani 1 1 d DG U . . .
H149 H -0.556912 0.257166 0.479146 0.471 Uiso 1 1 calc R U . . .
C150 C -0.635(2) 0.2861(13) 0.4565(8) 0.49(3) Uani 1 1 d G U . . .
H150 H -0.635656 0.281118 0.43362 0.583 Uiso 1 1 calc R U . . .
C151 C -0.6792(12) 0.3084(12) 0.4718(13) 0.45(2) Uani 1 1 d G U . . .
H151 H -0.713299 0.320751 0.460687 0.534 Uiso 1 1 calc R U . . .
C152 C -0.6618(17) 0.3088(7) 0.5069(11) 0.330(13) Uani 1 1 d G U . . .
H152 H -0.68254 0.321294 0.522942 0.396 Uiso 1 1 calc R U . . .
C153 C -0.0726(9) 0.5437(6) 0.1809(5) 0.152(8) Uani 1 1 d . . . . .
H153 H -0.108388 0.552021 0.174203 0.182 Uiso 1 1 calc R U . . .
C154 C -0.0590(11) 0.5435(8) 0.2169(7) 0.150(9) Uani 1 1 d . . . . .
H154 H -0.084229 0.552808 0.232468 0.18 Uiso 1 1 calc R U . . .
C155 C -0.0077(13) 0.5291(6) 0.2274(5) 0.129(9) Uani 1 1 d . . . . .
C156 C 0.0282(9) 0.5193(6) 0.2011(6) 0.138(7) Uani 1 1 d . . . . .
H156 H 0.064222 0.512771 0.205704 0.166 Uiso 1 1 calc R U . . .
C157 C 0.0066(6) 0.5199(5) 0.1676(4) 0.093(5) Uani 1 1 d . . . . .
H157 H 0.029375 0.509115 0.151468 0.112 Uiso 1 1 calc R U . . .
C158 C 0.0124(9) 0.5300(6) 0.2611(6) 0.150(8) Uani 1 1 d . . . . .
C159 C 0.0345(9) 0.5322(6) 0.2910(5) 0.120(7) Uani 1 1 d . . . . .
C160 C 0.0510(9) 0.5382(6) 0.3218(5) 0.116(7) Uani 1 1 d . . . . .
C161 C 0.0993(9) 0.5431(6) 0.3210(5) 0.129(7) Uani 1 1 d . . . . .
H161 H 0.118888 0.542301 0.300035 0.155 Uiso 1 1 calc R U . . .
C162 C 0.1208(9) 0.5494(6) 0.3520(5) 0.126(7) Uani 1 1 d . . . . .
C163 C 0.0907(9) 0.5510(6) 0.3858(5) 0.117(6) Uani 1 1 d . . . . .
C164 C 0.0406(7) 0.5469(6) 0.3827(5) 0.119(6) Uani 1 1 d . . . . .
H164 H 0.017517 0.549335 0.401578 0.143 Uiso 1 1 calc R U . . .
C165 C 0.0243(8) 0.5386(5) 0.3500(4) 0.122(7) Uani 1 1 d . . . . .
H165 H -0.008072 0.533405 0.350031 0.146 Uiso 1 1 calc R U . . .
C166 C 0.1217(8) 0.5539(7) 0.4135(5) 0.128(7) Uani 1 1 d . . . . .
C167 C 0.1704(10) 0.5602(6) 0.3947(5) 0.138(7) Uani 1 1 d . . . . .
C168 C 0.1732(7) 0.5552(6) 0.3600(5) 0.108(6) Uani 1 1 d . . . . .
C169 C 0.2151(11) 0.5576(7) 0.3391(7) 0.170(11) Uani 1 1 d . . . . .
H169 H 0.214817 0.554761 0.315374 0.204 Uiso 1 1 calc R U . . .
C170 C 0.2591(10) 0.5642(8) 0.3527(9) 0.165(11) Uani 1 1 d . . . . .
C171 C 0.2551(10) 0.5699(9) 0.3875(8) 0.192(13) Uani 1 1 d . . . . .
H171 H 0.283272 0.575726 0.396403 0.23 Uiso 1 1 calc R U . . .
C172 C 0.2191(9) 0.5680(7) 0.4073(6) 0.148(8) Uani 1 1 d . . . . .
H172 H 0.220827 0.571371 0.430778 0.177 Uiso 1 1 calc R U . . .
C173 C 0.2929(12) 0.5756(10) 0.3252(6) 0.198(12) Uani 1 1 d . . . . .
C174 C 0.3330(12) 0.5819(11) 0.3067(13) 0.282(19) Uani 1 1 d . . . . .
C175 C 0.3698(11) 0.5910(9) 0.2764(8) 0.170(12) Uani 1 1 d . . . . .
C176 C 0.3702(10) 0.5762(8) 0.2442(10) 0.213(14) Uani 1 1 d . . . . .
H176 H 0.347331 0.561421 0.24091 0.255 Uiso 1 1 calc R U . . .
C177 C 0.4062(7) 0.5858(7) 0.2201(6) 0.150(9) Uani 1 1 d . . . . .
H177 H 0.408188 0.577724 0.198703 0.18 Uiso 1 1 calc R U . . .
C178 C 0.4367(12) 0.6191(11) 0.2505(8) 0.250(18) Uani 1 1 d . . . . .
H178 H 0.462136 0.632272 0.252375 0.3 Uiso 1 1 calc R U . . .
C179 C 0.3999(13) 0.6183(10) 0.2814(11) 0.249(18) Uani 1 1 d . . . . .
H179 H 0.396979 0.631834 0.299412 0.299 Uiso 1 1 calc R U . . .
C180 C 0.1030(7) 0.5551(6) 0.4468(5) 0.117(6) Uani 1 1 d . . . . .
C181 C 0.0550(8) 0.5543(7) 0.5094(5) 0.136(8) Uani 1 1 d . . . . .
C182 C 0.0987(9) 0.5585(9) 0.5138(5) 0.172(11) Uani 1 1 d . U . . .
C183 C -0.0520(10) 0.5698(8) 0.5138(8) 0.268(17) Uani 1 1 d . . . . .
H18A H -0.054591 0.598771 0.496117 0.321 Uiso 1 1 calc R U . . .
H18B H -0.052994 0.551549 0.499155 0.321 Uiso 1 1 calc R U . . .
C184 C -0.0996(10) 0.5719(10) 0.5392(7) 0.193(12) Uani 1 1 d . . . . .
H18C H -0.091548 0.546592 0.562201 0.231 Uiso 1 1 calc R U . . .
H18D H -0.107026 0.597677 0.546207 0.231 Uiso 1 1 calc R U . . .
C185 C -0.1438(15) 0.5733(14) 0.5183(9) 0.35(3) Uani 1 1 d . . . . .
H18E H -0.133019 0.550863 0.5069 0.419 Uiso 1 1 calc R U . . .
H18F H -0.154483 0.601074 0.497696 0.419 Uiso 1 1 calc R U . . .
C186 C -0.1934(16) 0.5669(9) 0.5417(9) 0.29(2) Uani 1 1 d . . . . .
H18G H -0.204962 0.590978 0.551055 0.352 Uiso 1 1 calc R U . . .
H18H H -0.180679 0.540847 0.563858 0.352 Uiso 1 1 calc R U . . .
C187 C -0.2492(15) 0.5627(16) 0.5229(15) 0.41(4) Uani 1 1 d . . . . .
H18I H -0.259644 0.583978 0.497606 0.488 Uiso 1 1 calc R U . . .
H18J H -0.243788 0.533814 0.521874 0.488 Uiso 1 1 calc R U . . .
C188 C -0.2948(15) 0.5728(17) 0.5544(11) 0.40(3) Uani 1 1 d . . . . .
H18K H -0.327837 0.571243 0.546549 0.598 Uiso 1 1 calc R U . . .
H18L H -0.283223 0.551557 0.579248 0.598 Uiso 1 1 calc R U . . .
H18M H -0.298946 0.601298 0.555185 0.598 Uiso 1 1 calc R U . . .
C189 C 0.1754(16) 0.5497(19) 0.5679(10) 0.44(3) Uani 1 1 d . U . . .
C195 C -0.0099(7) 0.6163(7) 0.0938(5) 0.130(7) Uani 1 1 d . . . . .
H195 H 0.014614 0.592916 0.089885 0.155 Uiso 1 1 calc R U . . .
C196 C 0.0081(9) 0.6496(8) 0.0950(6) 0.136(8) Uani 1 1 d . . . . .
H196 H 0.041256 0.651501 0.087442 0.163 Uiso 1 1 calc R U . . .
C197 C -0.0232(11) 0.6777(7) 0.1069(6) 0.118(7) Uani 1 1 d . . . . .
C198 C -0.0763(14) 0.6786(9) 0.1138(9) 0.195(14) Uani 1 1 d . U . . .
H198 H -0.098976 0.701568 0.119534 0.234 Uiso 1 1 calc R U . . .
C199 C -0.0921(11) 0.6492(10) 0.1121(6) 0.218(14) Uani 1 1 d . . . . .
H199 H -0.125527 0.648375 0.119856 0.262 Uiso 1 1 calc R U . . .
C200 C -0.0198(13) 0.7157(9) 0.1084(7) 0.215(15) Uani 1 1 d . . . . .
C201 C -0.0115(10) 0.7511(11) 0.1121(8) 0.190(12) Uani 1 1 d . . . . .
C202 C -0.0030(14) 0.7856(10) 0.1223(7) 0.161(10) Uani 1 1 d . U . . .
C203 C 0.0490(12) 0.7798(8) 0.1272(8) 0.194(13) Uani 1 1 d . U . . .
H203 H 0.075501 0.755051 0.127584 0.232 Uiso 1 1 calc R U . . .
C204 C 0.0562(7) 0.8121(11) 0.1310(7) 0.153(9) Uani 1 1 d . U . . .
C205 C 0.0128(14) 0.8528(10) 0.1353(7) 0.179(13) Uani 1 1 d . . . . .
C206 C -0.0347(10) 0.8500(10) 0.1314(7) 0.197(13) Uani 1 1 d . . . . .
H206 H -0.063224 0.872308 0.133239 0.237 Uiso 1 1 calc R U . . .
C207 C -0.0438(12) 0.8171(11) 0.1251(8) 0.210(15) Uani 1 1 d . . . . .
H207 H -0.077943 0.816058 0.122599 0.252 Uiso 1 1 calc R U . . .
C208 C 0.0356(14) 0.8823(9) 0.1410(8) 0.182(13) Uani 1 1 d . . . . .
C209 C 0.0928(7) 0.8681(9) 0.1435(6) 0.151(10) Uani 1 1 d . . . . .
C210 C 0.1010(16) 0.8276(7) 0.1330(7) 0.201(14) Uani 1 1 d . U . . .
C211 C 0.1578(9) 0.8091(8) 0.1325(7) 0.177(10) Uani 1 1 d . . . . .
H211 H 0.169517 0.783712 0.126756 0.212 Uiso 1 1 calc R U . . .
C212 C 0.1949(11) 0.8262(13) 0.1399(11) 0.237(19) Uani 1 1 d . U . . .
C213 C 0.1863(12) 0.8626(11) 0.1435(8) 0.180(13) Uani 1 1 d . . . . .
H213 H 0.213351 0.874861 0.143127 0.216 Uiso 1 1 calc R U . . .
C214 C 0.1325(13) 0.8851(9) 0.1483(8) 0.209(12) Uani 1 1 d . . . . .
H214 H 0.124986 0.910214 0.154483 0.251 Uiso 1 1 calc R U . . .
C215 C 0.2466(9) 0.8009(11) 0.1361(7) 0.27(2) Uani 1 1 d . . . . .
C216 C 0.2899(8) 0.7770(9) 0.1399(8) 0.238(17) Uani 1 1 d D . . . .
C217 C 0.3415(5) 0.7441(5) 0.1432(5) 0.165(11) Uani 1 1 d G . . . .
C218 C 0.3477(7) 0.7102(7) 0.1294(4) 0.220(14) Uani 1 1 d G U . . .
H218 H 0.32065 0.710166 0.114505 0.264 Uiso 1 1 calc R U . . .
C219 C 0.3943(9) 0.6764(6) 0.1380(5) 0.199(12) Uani 1 1 d G . . . .
H219 H 0.398438 0.653785 0.128783 0.239 Uiso 1 1 calc R U . . .
N8 N 0.4347(6) 0.6765(6) 0.1603(6) 0.179(8) Uani 1 1 d G . . . .
C220 C 0.4285(6) 0.7104(7) 0.1741(4) 0.209(13) Uani 1 1 d G . . . .
H220 H 0.455504 0.710457 0.189037 0.251 Uiso 1 1 calc R U . . .
C221 C 0.3819(8) 0.7442(6) 0.1655(5) 0.30(2) Uani 1 1 d DG U . . .
H221 H 0.377716 0.766839 0.174759 0.355 Uiso 1 1 calc R U . . .
C222 C 0.0117(11) 0.9171(10) 0.1507(6) 0.163(10) Uani 1 1 d . . . . .
C223 C -0.0706(8) 0.9877(8) 0.1668(7) 0.165(10) Uani 1 1 d . . . . .
C224 C -0.0268(8) 0.9876(6) 0.1681(7) 0.145(8) Uani 1 1 d . . . . .
C225 C -0.1697(16) 0.9739(11) 0.1950(13) 0.36(2) Uani 1 1 d . . . . .
C231 C 0.0166(13) 1.0021(11) 0.2364(7) 0.256(15) Uani 1 1 d . . . . .
C232 C -0.039(2) 0.9764(15) 0.2631(12) 0.39(2) Uani 1 1 d D U . . .
C233 C -0.0743(10) 0.9479(17) 0.2892(10) 0.39(3) Uani 1 1 d D . . . .
C237 C -0.0294(5) 0.4448(7) 0.1138(4) 0.111(6) Uani 1 1 d . . . . .
C238 C 0.0182(6) 0.4588(6) 0.1011(3) 0.096(6) Uani 1 1 d . . . . .
H238 H 0.018326 0.487583 0.093615 0.115 Uiso 1 1 calc R U . . .
C239 C 0.0633(7) 0.4246(7) 0.1012(4) 0.109(6) Uani 1 1 d . . . . .
H239 H 0.095157 0.43003 0.093984 0.131 Uiso 1 1 calc R U . . .
C240 C 0.0588(10) 0.3819(6) 0.1126(5) 0.154(9) Uani 1 1 d . . . . .
H240 H 0.087689 0.360087 0.110292 0.185 Uiso 1 1 calc R U . . .
C241 C 0.0151(9) 0.3704(7) 0.1266(5) 0.117(7) Uani 1 1 d . . . . .
H241 H 0.015536 0.34136 0.136184 0.14 Uiso 1 1 calc R U . . .
C242 C -0.0281(9) 0.4019(6) 0.1263(4) 0.126(7) Uani 1 1 d . . . . .
H242 H -0.058594 0.394648 0.134754 0.152 Uiso 1 1 calc R U . . .
C243 C -0.1099(8) 0.4710(7) 0.1607(4) 0.113(7) Uani 1 1 d . . . . .
C244 C -0.1606(11) 0.4913(7) 0.1668(5) 0.157(9) Uani 1 1 d . . . . .
H244 H -0.180993 0.5126 0.145666 0.188 Uiso 1 1 calc R U . . .
C245 C -0.1851(8) 0.4835(7) 0.2016(6) 0.145(8) Uani 1 1 d . . . . .
H245 H -0.218927 0.498522 0.205157 0.174 Uiso 1 1 calc R U . . .
C246 C -0.1498(8) 0.4491(9) 0.2302(5) 0.138(9) Uani 1 1 d . . . . .
H246 H -0.163035 0.43829 0.25369 0.166 Uiso 1 1 calc R U . . .
C247 C -0.1006(8) 0.4310(6) 0.2268(4) 0.118(7) Uani 1 1 d . . . . .
H247 H -0.079542 0.411508 0.248368 0.142 Uiso 1 1 calc R U . . .
C248 C -0.0788(6) 0.4401(5) 0.1921(4) 0.088(5) Uani 1 1 d . . . . .
H248 H -0.044036 0.425869 0.189885 0.106 Uiso 1 1 calc R U . . .
C249 C -0.0655(5) 0.6232(5) 0.0130(3) 0.150(9) Uani 1 1 d G . . . .
C250 C -0.0766(5) 0.6666(5) 0.0097(3) 0.133(8) Uani 1 1 d G . . . .
H250 H -0.10504 0.678998 0.02143 0.159 Uiso 1 1 calc R U . . .
C251 C -0.0452(7) 0.6913(4) -0.0111(4) 0.248(17) Uani 1 1 d G . . . .
H251 H -0.052601 0.720348 -0.013233 0.297 Uiso 1 1 calc R U . . .
C252 C -0.0027(6) 0.6728(5) -0.0286(4) 0.191(13) Uani 1 1 d G . . . .
H252 H 0.018318 0.689331 -0.042462 0.229 Uiso 1 1 calc R U . . .
C253 C 0.0084(4) 0.6294(6) -0.0253(3) 0.144(8) Uani 1 1 d G . . . .
H253 H 0.036799 0.616963 -0.037028 0.172 Uiso 1 1 calc R U . . .
C254 C -0.0230(6) 0.6046(4) -0.0045(4) 0.136(7) Uani 1 1 d G . . . .
H254 H -0.01564 0.575612 -0.002366 0.163 Uiso 1 1 calc R U . . .
C255 C -0.1677(6) 0.6261(5) 0.0364(5) 0.090(5) Uani 1 1 d . . . . .
C256 C -0.1917(8) 0.6584(7) -0.0005(6) 0.128(7) Uani 1 1 d . . . . .
H256 H -0.173275 0.659652 -0.022164 0.154 Uiso 1 1 calc R U . . .
C257 C -0.2404(12) 0.6865(8) -0.0033(7) 0.179(11) Uani 1 1 d . . . . .
H257 H -0.253964 0.708031 -0.026497 0.215 Uiso 1 1 calc R U . . .
C258 C -0.2673(8) 0.6837(11) 0.0253(15) 0.226(19) Uani 1 1 d . . . . .
H258 H -0.302799 0.698997 0.021779 0.271 Uiso 1 1 calc R U . . .
C259 C -0.2427(12) 0.6550(9) 0.0668(7) 0.154(9) Uani 1 1 d . . . . .
H259 H -0.259257 0.657917 0.088427 0.185 Uiso 1 1 calc R U . . .
C260 C -0.1946(10) 0.6253(7) 0.0684(5) 0.124(6) Uani 1 1 d . . . . .
H260 H -0.180115 0.604164 0.091579 0.149 Uiso 1 1 calc R U . . .
C261 C -0.1377(6) 0.4833(7) 0.0855(4) 0.101(6) Uani 1 1 d . . . . .
C262 C -0.1380(10) 0.4506(6) 0.0699(5) 0.130(8) Uani 1 1 d . U . . .
H262 H -0.11262 0.424102 0.07375 0.157 Uiso 1 1 calc R U . . .
C263 C -0.1858(10) 0.4677(11) 0.0475(5) 0.171(13) Uani 1 1 d . . . . .
H263 H -0.195054 0.452641 0.033579 0.205 Uiso 1 1 calc R U . . .
C264 C -0.2219(11) 0.5118(9) 0.0467(6) 0.157(10) Uani 1 1 d . . . . .
H264 H -0.254185 0.528871 0.033857 0.189 Uiso 1 1 calc R U . . .
C265 C -0.1890(8) 0.5178(7) 0.0723(4) 0.117(7) Uani 1 1 d . . . . .
H265 H -0.199004 0.541648 0.080348 0.14 Uiso 1 1 calc R U . . .
C266 C -0.1081(7) 0.5579(7) 0.0108(4) 0.101(6) Uani 1 1 d . . . . .
C267 C -0.0729(8) 0.5184(7) 0.0096(5) 0.110(6) Uani 1 1 d . . . . .
H267 H -0.040174 0.506032 0.022862 0.132 Uiso 1 1 calc R U . . .
C268 C -0.0914(9) 0.4990(8) -0.0133(5) 0.126(7) Uani 1 1 d . . . . .
H268 H -0.075563 0.472793 -0.017052 0.151 Uiso 1 1 calc R U . . .
C269 C -0.1403(12) 0.5304(8) -0.0289(5) 0.139(8) Uani 1 1 d . . . . .
H269 H -0.162733 0.528185 -0.046056 0.167 Uiso 1 1 calc R U . . .
C270 C -0.1509(8) 0.5656(6) -0.0151(5) 0.102(6) Uani 1 1 d . . . . .
H270 H -0.180687 0.589532 -0.021715 0.123 Uiso 1 1 calc R U . . .
C271 C 0.5166(6) 0.5165(6) 0.2442(7) 0.29(3) Uani 1 1 d G . . . .
C272 C 0.5000(8) 0.5106(9) 0.2807(7) 0.35(3) Uani 1 1 d G . . . .
H272 H 0.508972 0.525589 0.294834 0.423 Uiso 1 1 calc R U . . .
C273 C 0.4701(8) 0.4824(9) 0.2962(5) 0.37(2) Uani 1 1 d G U . . .
H273 H 0.459004 0.478405 0.320617 0.443 Uiso 1 1 calc R U . . .
C274 C 0.4567(8) 0.4600(7) 0.2751(8) 0.36(3) Uani 1 1 d G U . . .
H274 H 0.436706 0.441086 0.285407 0.436 Uiso 1 1 calc R U . . .
C275 C 0.4733(10) 0.4659(8) 0.2385(8) 0.39(3) Uani 1 1 d G U . . .
H275 H 0.464375 0.450951 0.224415 0.464 Uiso 1 1 calc R U . . .
C276 C 0.5033(9) 0.4942(8) 0.2231(5) 0.34(3) Uani 1 1 d G . . . .
H276 H 0.514344 0.498135 0.198632 0.409 Uiso 1 1 calc R U . . .
C277 C 0.5835(10) 0.5601(18) 0.2540(9) 0.334(12) Uani 1 1 d G U . . .
C278 C 0.6170(15) 0.5295(9) 0.2846(12) 0.415(18) Uani 1 1 d G U . . .
H278 H 0.620634 0.500117 0.290587 0.498 Uiso 1 1 calc R U . . .
C279 C 0.6450(11) 0.5429(16) 0.3064(7) 0.44(2) Uani 1 1 d G U . . .
H279 H 0.667435 0.522452 0.326869 0.531 Uiso 1 1 calc R U . . .
C280 C 0.6396(15) 0.5869(19) 0.2974(13) 0.54(2) Uani 1 1 d G U . . .
H280 H 0.658382 0.595831 0.311993 0.654 Uiso 1 1 calc R U . . .
C281 C 0.6062(19) 0.6175(10) 0.2668(16) 0.56(2) Uani 1 1 d G U . . .
H281 H 0.602528 0.646873 0.260833 0.668 Uiso 1 1 calc R U . . .
C282 C 0.5781(12) 0.6041(15) 0.2451(9) 0.58(2) Uani 1 1 d G U . . .
H282 H 0.555727 0.624538 0.22455 0.694 Uiso 1 1 calc R U . . .
C283 C 0.5401(14) 0.6936(6) 0.1336(10) 0.29(2) Uani 1 1 d G U . . .
C284 C 0.5014(11) 0.7258(11) 0.1073(7) 0.28(2) Uani 1 1 d G . . . .
H284 H 0.481273 0.718318 0.092425 0.333 Uiso 1 1 calc R U . . .
C285 C 0.4926(10) 0.7692(8) 0.1034(7) 0.38(3) Uani 1 1 d G U . . .
H285 H 0.466671 0.790681 0.08581 0.459 Uiso 1 1 calc R U . . .
C286 C 0.5226(14) 0.7803(8) 0.1257(10) 0.40(3) Uani 1 1 d G U . . .
H286 H 0.516796 0.809345 0.123008 0.478 Uiso 1 1 calc R U . . .
C287 C 0.5614(12) 0.7482(15) 0.1519(8) 0.39(3) Uani 1 1 d G U . . .
H287 H 0.581523 0.755647 0.166821 0.471 Uiso 1 1 calc R U . . .
C288 C 0.5702(10) 0.7048(12) 0.1559(8) 0.48(4) Uani 1 1 d G U . . .
H288 H 0.596125 0.683283 0.173437 0.571 Uiso 1 1 calc R U . . .
C289 C 0.5205(7) 0.6439(7) 0.0914(5) 0.194(11) Uani 1 1 d G . . . .
C290 C 0.5338(7) 0.6689(6) 0.0567(7) 0.245(15) Uani 1 1 d G . . . .
H290 H 0.553074 0.687927 0.055823 0.294 Uiso 1 1 calc R U . . .
C291 C 0.5181(9) 0.6656(8) 0.0232(5) 0.34(3) Uani 1 1 d G . . . .
H291 H 0.526986 0.682335 -0.000063 0.407 Uiso 1 1 calc R U . . .
C292 C 0.4893(9) 0.6372(9) 0.0244(6) 0.28(2) Uani 1 1 d G . . . .
H292 H 0.478814 0.63496 0.002024 0.336 Uiso 1 1 calc R U . . .
C293 C 0.4760(8) 0.6122(6) 0.0592(8) 0.32(3) Uani 1 1 d G . . . .
H293 H 0.456731 0.593175 0.059996 0.385 Uiso 1 1 calc R U . . .
C294 C 0.4917(7) 0.6155(5) 0.0926(6) 0.211(15) Uani 1 1 d G . . . .
H294 H 0.482819 0.598766 0.115883 0.253 Uiso 1 1 calc R U . . .
C295 C 0.5981(6) 0.5263(5) 0.1922(6) 0.164(10) Uani 1 1 d G . . . .
C296 C 0.5913(6) 0.5255(6) 0.1551(6) 0.185(13) Uani 1 1 d G . . . .
H296 H 0.560598 0.538893 0.139363 0.222 Uiso 1 1 calc R U . . .
C297 C 0.6396(10) 0.5006(6) 0.1464(5) 0.181(10) Uani 1 1 d G . . . .
H297 H 0.646045 0.494792 0.123896 0.218 Uiso 1 1 calc R U . . .
C298 C 0.6763(5) 0.4860(4) 0.1780(7) 0.158(9) Uani 1 1 d G . . . .
H298 H 0.710957 0.469029 0.179888 0.19 Uiso 1 1 calc R U . . .
C299 C 0.6506(8) 0.5019(6) 0.2063(4) 0.204(12) Uani 1 1 d G U . . .
H299 H 0.665627 0.497206 0.22996 0.245 Uiso 1 1 calc R U . . .
C300 C 0.6108(6) 0.6194(6) 0.1424(6) 0.167(9) Uani 1 1 d G U . . .
C301 C 0.6485(9) 0.6004(6) 0.1177(5) 0.251(16) Uani 1 1 d G . . . .
H301 H 0.637814 0.602079 0.093839 0.301 Uiso 1 1 calc R U . . .
C302 C 0.7013(8) 0.5798(6) 0.1328(7) 0.26(2) Uani 1 1 d G . . . .
H302 H 0.728653 0.565963 0.121183 0.314 Uiso 1 1 calc R U . . .
C303 C 0.7052(6) 0.5841(6) 0.1689(7) 0.34(3) Uani 1 1 d G U . . .
H303 H 0.735462 0.573585 0.184945 0.413 Uiso 1 1 calc R U . . .
C304 C 0.6547(8) 0.6074(6) 0.1760(5) 0.220(14) Uani 1 1 d G . . . .
H304 H 0.64772 0.614897 0.19769 0.264 Uiso 1 1 calc R U . . .
C305 C 1.2808(9) 0.0229(7) 0.2637(7) 0.184(11) Uani 1 1 d . . . . .
H305 H 1.312847 0.002083 0.265307 0.221 Uiso 1 1 calc R U . . .
C306 C 1.2435(9) 0.0093(7) 0.2824(6) 0.162(9) Uani 1 1 d . . . . .
H306 H 1.250066 -0.019546 0.298149 0.195 Uiso 1 1 calc R U . . .
C307 C 1.1945(12) 0.0378(11) 0.2788(7) 0.172(9) Uani 1 1 d . U . . .
C308 C 1.1914(9) 0.0865(9) 0.2581(7) 0.168(8) Uani 1 1 d . . . . .
H308 H 1.162882 0.109675 0.258441 0.201 Uiso 1 1 calc R U . . .
C309 C 1.2342(6) 0.0911(6) 0.2399(5) 0.143(8) Uani 1 1 d . . . . .
H309 H 1.231114 0.118893 0.222805 0.171 Uiso 1 1 calc R U . . .
C310 C 1.1483(9) 0.0270(8) 0.2992(6) 0.161(9) Uani 1 1 d . . . . .
C311 C 1.1134(9) 0.0140(8) 0.3124(6) 0.149(8) Uani 1 1 d . . . . .
C312 C 1.0689(11) 0.0020(9) 0.3317(6) 0.141(8) Uani 1 1 d . . . . .
C313 C 1.0788(10) -0.0407(8) 0.3594(8) 0.169(9) Uani 1 1 d . . . . .
H313 H 1.112299 -0.059992 0.367037 0.203 Uiso 1 1 calc R U . . .
C314 C 1.0298(15) -0.0512(9) 0.3747(6) 0.188(12) Uani 1 1 d . . . . .
H314 H 1.032805 -0.0799 0.389574 0.226 Uiso 1 1 calc R U . . .
C315 C 0.9796(10) -0.0210(8) 0.3683(8) 0.156(10) Uani 1 1 d . . . . .
C316 C 0.9747(14) 0.0218(9) 0.3435(6) 0.163(10) Uani 1 1 d . . . . .
C317 C 1.0188(12) 0.0302(7) 0.3263(5) 0.137(8) Uani 1 1 d . . . . .
H317 H 1.014251 0.05805 0.308931 0.164 Uiso 1 1 calc R U . . .
C318 C 0.9208(10) 0.0430(8) 0.3420(7) 0.153(9) Uani 1 1 d . . . . .
C319 C 0.8946(9) 0.0165(6) 0.3673(5) 0.118(7) Uani 1 1 d . . . . .
C320 C 0.9305(11) -0.0230(11) 0.3842(5) 0.161(10) Uani 1 1 d . . . . .
C321 C 0.8422(10) 0.0383(9) 0.3674(7) 0.162(9) Uani 1 1 d . . . . .
H321 H 0.821481 0.023637 0.384024 0.194 Uiso 1 1 calc R U . . .
C322 C 0.8212(11) 0.0763(7) 0.3467(7) 0.199(13) Uani 1 1 d . . . . .
H322 H 0.785471 0.088545 0.347988 0.239 Uiso 1 1 calc R U . . .
C323 C 0.8471(13) 0.0996(8) 0.3235(7) 0.161(10) Uani 1 1 d . . . . .
C324 C 0.8984(13) 0.0843(9) 0.3221(6) 0.162(10) Uani 1 1 d . . . . .
H324 H 0.917914 0.101904 0.307667 0.194 Uiso 1 1 calc R U . . .
C325 C 0.8166(12) 0.1409(11) 0.3002(9) 0.186(12) Uani 1 1 d . . . . .
C326 C 0.7922(10) 0.1770(10) 0.2733(9) 0.167(10) Uani 1 1 d . . . . .
C327 C 0.7689(11) 0.2139(7) 0.2400(7) 0.165(10) Uani 1 1 d . . . . .
C328 C 0.7114(13) 0.2279(11) 0.2310(9) 0.251(16) Uani 1 1 d . . . . .
H328 H 0.688484 0.219947 0.249574 0.302 Uiso 1 1 calc R U . . .
C329 C 0.6917(8) 0.2548(7) 0.1914(8) 0.219(13) Uani 1 1 d . U . . .
H329 H 0.66113 0.253374 0.181348 0.263 Uiso 1 1 calc R U . . .
C330 C 0.7663(6) 0.2711(6) 0.1819(6) 0.148(8) Uani 1 1 d . . . . .
H330 H 0.784143 0.288886 0.165493 0.178 Uiso 1 1 calc R U . . .
C331 C 0.7945(8) 0.2390(7) 0.2147(6) 0.136(7) Uani 1 1 d . . . . .
H331 H 0.83007 0.234968 0.219098 0.164 Uiso 1 1 calc R U . . .
C332 C 0.9251(9) -0.0622(7) 0.4131(6) 0.173(10) Uani 1 1 d . . . . .
C333 C 0.9340(11) -0.1433(7) 0.4571(6) 0.166(10) Uani 1 1 d . . . . .
C334 C 0.8807(11) -0.1197(7) 0.4564(6) 0.170(10) Uani 1 1 d . . . . .
C335 C 0.9756(17) -0.2130(8) 0.4359(7) 0.45(3) Uani 1 1 d D U . . .
C341 C 0.7782(13) -0.1189(12) 0.4561(10) 0.33(2) Uani 1 1 d . U . . .
C342 C 0.7792(18) -0.1428(12) 0.4164(9) 0.276(18) Uani 1 1 d . . . . .
C343 C 0.7330(11) -0.1335(15) 0.3816(15) 0.39(3) Uani 1 1 d D . . . .
C344 C 0.702(4) -0.139(3) 0.350(2) 0.54(6) Uani 1 1 d D U . . .
C345 C 0.691(2) -0.1606(18) 0.3218(15) 0.50(5) Uani 1 1 d D . . . .
C347 C 1.2967(9) 0.0265(8) 0.1715(7) 0.184(10) Uani 1 1 d . . . . .
H347 H 1.32492 0.004195 0.186115 0.22 Uiso 1 1 calc R U . . .
C348 C 1.2596(9) 0.0194(7) 0.1474(9) 0.163(10) Uani 1 1 d . . . . .
H348 H 1.268287 -0.007708 0.144709 0.196 Uiso 1 1 calc R U . . .
C349 C 1.2167(10) 0.0472(9) 0.1301(6) 0.143(8) Uani 1 1 d . . . . .
C350 C 1.2076(10) 0.0892(6) 0.1341(6) 0.167(10) Uani 1 1 d . . . . .
H350 H 1.177578 0.112334 0.123925 0.2 Uiso 1 1 calc R U . . .
C351 C 1.2471(8) 0.0912(10) 0.1541(6) 0.152(11) Uani 1 1 d . . . . .
H351 H 1.240137 0.119322 0.154439 0.182 Uiso 1 1 calc R U . . .
C352 C 1.1813(10) 0.0361(9) 0.1082(8) 0.168(10) Uani 1 1 d . . . . .
C353 C 1.1438(12) 0.0320(11) 0.1006(8) 0.201(13) Uani 1 1 d . . . . .
C354 C 1.0994(9) 0.0214(7) 0.0803(4) 0.196(11) Uani 1 1 d G U . . .
C355 C 1.1215(7) -0.0144(7) 0.0693(6) 0.250(16) Uani 1 1 d G U . . .
H355 H 1.157877 -0.025802 0.070401 0.3 Uiso 1 1 calc R U . . .
C356 C 1.0893(10) -0.0331(5) 0.0565(5) 0.26(2) Uani 1 1 d G . . . .
H356 H 1.104114 -0.057019 0.049095 0.317 Uiso 1 1 calc R U . . .
C357 C 1.0350(9) -0.0160(6) 0.0548(5) 0.22(2) Uani 1 1 d DG . . . .
C358 C 1.0129(7) 0.0197(7) 0.0659(6) 0.25(2) Uani 1 1 d G . . . .
C359 C 1.0451(10) 0.0384(5) 0.0786(5) 0.226(17) Uani 1 1 d G . . . .
H359 H 1.030358 0.062326 0.086054 0.271 Uiso 1 1 calc R U . . .
C360 C 0.9628(8) 0.0392(9) 0.0683(5) 0.200(19) Uani 1 1 d G . . . .
C361 C 0.9469(9) 0.0112(6) 0.0549(6) 0.29(3) Uani 1 1 d DG . . . .
C366 C 0.9835(13) -0.0234(10) 0.0471(9) 0.195(14) Uani 1 1 d . . . . .
C362 C 0.8938(10) 0.0151(6) 0.0513(5) 0.238(15) Uani 1 1 d G U . . .
H362 H 0.883119 -0.00361 0.04225 0.286 Uiso 1 1 calc R U . . .
C363 C 0.8566(7) 0.0469(8) 0.0611(5) 0.197(12) Uani 1 1 d G . . . .
H363 H 0.821023 0.04951 0.058688 0.237 Uiso 1 1 calc R U . . .
C364 C 0.8725(11) 0.0749(7) 0.0746(6) 0.235(19) Uani 1 1 d G U . . .
C365 C 0.9256(13) 0.0710(7) 0.0782(5) 0.26(2) Uani 1 1 d G . . . .
H365 H 0.936287 0.08973 0.087189 0.317 Uiso 1 1 calc R U . . .
C367 C 0.8437(15) 0.1086(12) 0.0805(8) 0.198(16) Uani 1 1 d . . . . .
C368 C 0.8112(14) 0.1425(10) 0.0870(10) 0.193(14) Uani 1 1 d . . . . .
C369 C 0.7772(9) 0.1814(5) 0.0962(5) 0.208(13) Uani 1 1 d G U . . .
C370 C 0.8010(5) 0.2138(7) 0.0916(4) 0.211(14) Uani 1 1 d G . . . .
H370 H 0.835613 0.209821 0.084871 0.253 Uiso 1 1 calc R U . . .
C371 C 0.7731(7) 0.2522(5) 0.0970(4) 0.189(14) Uani 1 1 d G . . . .
H371 H 0.78906 0.273927 0.093925 0.227 Uiso 1 1 calc R U . . .
N11 N 0.7214(7) 0.2582(4) 0.1070(4) 0.197(9) Uani 1 1 d G . . . .
C372 C 0.6975(5) 0.2257(7) 0.1117(5) 0.282(18) Uani 1 1 d G U . . .
H372 H 0.66292 0.229716 0.118372 0.339 Uiso 1 1 calc R U . . .
C373 C 0.7254(9) 0.1873(6) 0.1062(6) 0.28(2) Uani 1 1 d G . . . .
H373 H 0.709473 0.16561 0.109319 0.342 Uiso 1 1 calc R U . . .
C374 C 0.9791(14) -0.0550(9) 0.0387(8) 0.213(13) Uani 1 1 d . . . . .
C375 C 0.9950(15) -0.1286(10) 0.0277(9) 0.225(14) Uani 1 1 d . . . . .
C376 C 0.9444(15) -0.1183(13) 0.0268(13) 0.31(3) Uani 1 1 d . . . . .
C377 C 1.0982(16) -0.1750(9) 0.0097(10) 0.32(2) Uani 1 1 d . U . . .
C383 C 0.8687(12) -0.1169(10) -0.0128(7) 0.220(12) Uani 1 1 d . . . . .
C384 C 0.8609(16) -0.1565(12) -0.0257(8) 0.297(19) Uani 1 1 d . . . . .
C389 C 1.3639(10) 0.0502(6) 0.2979(5) 0.205(14) Uani 1 1 d G . . . .
C390 C 1.4008(8) 0.0094(8) 0.3078(6) 0.33(2) Uani 1 1 d G . . . .
H390 H 1.426585 0.003615 0.291392 0.4 Uiso 1 1 calc R U . . .
C391 C 1.3990(9) -0.0226(5) 0.3423(7) 0.36(3) Uani 1 1 d G U . . .
H391 H 1.423637 -0.049841 0.34891 0.434 Uiso 1 1 calc R U . . .
C392 C 1.3604(10) -0.0139(7) 0.3668(5) 0.29(2) Uani 1 1 d G . . . .
H392 H 1.35922 -0.035296 0.389858 0.353 Uiso 1 1 calc R U . . .
C393 C 1.3236(7) 0.0269(9) 0.3569(6) 0.242(18) Uani 1 1 d G . . . .
H393 H 1.297752 0.032705 0.373289 0.29 Uiso 1 1 calc R U . . .
C394 C 1.3253(8) 0.0589(6) 0.3224(7) 0.253(19) Uani 1 1 d G . . . .
H394 H 1.300702 0.086162 0.315773 0.304 Uiso 1 1 calc R U . . .
C395 C 1.3478(7) 0.1405(5) 0.2559(7) 0.175(10) Uani 1 1 d G . . . .
C396 C 1.3077(8) 0.1720(8) 0.2303(4) 0.157(9) Uani 1 1 d G . . . .
H396 H 1.296375 0.166667 0.20974 0.188 Uiso 1 1 calc R U . . .
C397 C 1.2844(5) 0.2113(6) 0.2356(5) 0.166(11) Uani 1 1 d G . . . .
H397 H 1.257529 0.232408 0.218467 0.2 Uiso 1 1 calc R U . . .
C398 C 1.3012(8) 0.2193(5) 0.2663(7) 0.181(12) Uani 1 1 d G . . . .
H398 H 1.285671 0.245613 0.269817 0.217 Uiso 1 1 calc R U . . .
C399 C 1.3414(8) 0.1878(9) 0.2919(5) 0.240(18) Uani 1 1 d G . . . .
H399 H 1.352664 0.193078 0.312439 0.287 Uiso 1 1 calc R U . . .
C400 C 1.3647(5) 0.1484(7) 0.2866(5) 0.158(10) Uani 1 1 d G . . . .
H400 H 1.39151 0.127336 0.303713 0.19 Uiso 1 1 calc R U . . .
C401 C 1.4208(8) 0.0451(7) 0.1434(9) 0.232(11) Uani 1 1 d G U . . .
C402 C 1.4338(9) 0.0049(10) 0.1725(5) 0.258(12) Uani 1 1 d G U . . .
H402 H 1.419881 0.002233 0.196045 0.309 Uiso 1 1 calc R U . . .
C403 C 1.4678(10) -0.0312(7) 0.1665(8) 0.333(19) Uani 1 1 d G U . . .
H403 H 1.476519 -0.058094 0.185973 0.399 Uiso 1 1 calc R U . . .
C404 C 1.4886(9) -0.0272(8) 0.1313(10) 0.38(3) Uani 1 1 d G U . . .
H404 H 1.511352 -0.051386 0.127302 0.46 Uiso 1 1 calc R U . . .
C405 C 1.4756(11) 0.0130(12) 0.1022(6) 0.42(4) Uani 1 1 d G U . . .
H405 H 1.489548 0.015648 0.0787 0.502 Uiso 1 1 calc R U . . .
C406 C 1.4416(11) 0.0491(7) 0.1083(7) 0.300(18) Uani 1 1 d G U . . .
H406 H 1.432909 0.075975 0.088771 0.36 Uiso 1 1 calc R U . . .
C407 C 1.3403(6) 0.1220(9) 0.1153(5) 0.167(10) Uani 1 1 d G U . . .
C408 C 1.3287(7) 0.1072(5) 0.0874(7) 0.202(13) Uani 1 1 d G . . . .
H408 H 1.346498 0.0792 0.088164 0.243 Uiso 1 1 calc R U . . .
C409 C 1.2903(9) 0.1341(9) 0.0585(5) 0.233(13) Uani 1 1 d G U . . .
H409 H 1.282506 0.124144 0.039832 0.28 Uiso 1 1 calc R U . . .
C410 C 1.2637(6) 0.1759(8) 0.0574(6) 0.259(17) Uani 1 1 d G U . . .
H410 H 1.238001 0.193907 0.038048 0.31 Uiso 1 1 calc R U . . .
C411 C 1.2753(9) 0.1908(6) 0.0853(8) 0.29(2) Uani 1 1 d G . . . .
H411 H 1.257487 0.218727 0.084596 0.347 Uiso 1 1 calc R U . . .
C412 C 1.3137(10) 0.1638(10) 0.1143(6) 0.206(14) Uani 1 1 d G . . . .
H412 H 1.321478 0.173784 0.132929 0.247 Uiso 1 1 calc R U . . .
C413 C 1.4462(7) 0.0772(9) 0.2562(8) 0.36(3) Uani 1 1 d G U . . .
C414 C 1.4773(10) 0.0505(7) 0.2370(8) 0.302(17) Uani 1 1 d G U . . .
H414 H 1.467362 0.030457 0.229349 0.363 Uiso 1 1 calc R U . . .
C415 C 1.5264(8) 0.0596(8) 0.2313(9) 0.40(3) Uani 1 1 d G U . . .
H415 H 1.554143 0.046689 0.219428 0.48 Uiso 1 1 calc R U . . .
C416 C 1.5256(7) 0.0920(9) 0.2471(8) 0.33(2) Uani 1 1 d G U . . .
H416 H 1.552709 0.104026 0.247372 0.393 Uiso 1 1 calc R U . . .
C417 C 1.4760(10) 0.1029(9) 0.2625(8) 0.36(2) Uani 1 1 d G U . . .
H417 H 1.465042 0.12323 0.274564 0.427 Uiso 1 1 calc R U . . .
C418 C 1.4264(8) 0.1215(7) 0.1533(7) 0.217(15) Uani 1 1 d G . . . .
C419 C 1.4136(7) 0.1580(8) 0.1654(7) 0.28(2) Uani 1 1 d G . . . .
H419 H 1.381097 0.170389 0.173164 0.338 Uiso 1 1 calc R U . . .
C420 C 1.4590(9) 0.1723(9) 0.1637(7) 0.33(3) Uani 1 1 d G . . . .
H420 H 1.461464 0.195656 0.170074 0.396 Uiso 1 1 calc R U . . .
C421 C 1.4999(6) 0.1446(10) 0.1505(8) 0.35(3) Uani 1 1 d G . . . .
H421 H 1.53388 0.146677 0.146705 0.426 Uiso 1 1 calc R U . . .
C422 C 1.4798(9) 0.1132(7) 0.1441(8) 0.258(17) Uani 1 1 d G . . . .
H422 H 1.498266 0.09114 0.135353 0.309 Uiso 1 1 calc R U . . .
C423 C 0.6896(7) 0.3772(5) 0.0286(6) 0.209(13) Uani 1 1 d G . . . .
C424 C 0.7387(9) 0.3736(5) 0.0431(4) 0.205(13) Uani 1 1 d G . . . .
H424 H 0.747223 0.36098 0.069161 0.246 Uiso 1 1 calc R U . . .
C425 C 0.7749(7) 0.3888(6) 0.0188(7) 0.232(16) Uani 1 1 d G . . . .
H425 H 0.807652 0.386389 0.028499 0.279 Uiso 1 1 calc R U . . .
C426 C 0.7621(10) 0.4076(6) -0.0201(6) 0.252(17) Uani 1 1 d G . . . .
H426 H 0.786284 0.41781 -0.036436 0.302 Uiso 1 1 calc R U . . .
C427 C 0.7131(11) 0.4112(6) -0.0347(4) 0.34(3) Uani 1 1 d G U . . .
H427 H 0.704486 0.423822 -0.06071 0.409 Uiso 1 1 calc R U . . .
C428 C 0.6768(7) 0.3960(6) -0.0103(6) 0.265(16) Uani 1 1 d G U . . .
H428 H 0.644056 0.398413 -0.020049 0.318 Uiso 1 1 calc R U . . .
C429 C 0.6376(12) 0.3073(6) 0.0417(7) 0.275(15) Uani 1 1 d G U . . .
C430 C 0.5948(10) 0.2908(10) 0.0505(8) 0.40(2) Uani 1 1 d G U . . .
H430 H 0.570069 0.30054 0.066054 0.485 Uiso 1 1 calc R U . . .
C431 C 0.5891(10) 0.2599(10) 0.0360(9) 0.45(2) Uani 1 1 d G U . . .
H431 H 0.560525 0.24896 0.041837 0.536 Uiso 1 1 calc R U . . .
C432 C 0.6262(13) 0.2454(7) 0.0127(8) 0.40(2) Uani 1 1 d G U . . .
H432 H 0.622337 0.224773 0.002962 0.474 Uiso 1 1 calc R U . . .
C433 C 0.6689(11) 0.2619(8) 0.0039(7) 0.40(2) Uani 1 1 d G U . . .
H433 H 0.693692 0.252166 -0.011696 0.483 Uiso 1 1 calc R U . . .
C434 C 0.6746(9) 0.2928(7) 0.0184(6) 0.242(13) Uani 1 1 d G U . . .
H434 H 0.703237 0.303746 0.012521 0.29 Uiso 1 1 calc R U . . .
C435 C 0.7138(4) 0.3804(5) 0.1599(5) 0.139(7) Uani 1 1 d G . . . .
C436 C 0.7344(6) 0.3602(4) 0.1974(4) 0.164(9) Uani 1 1 d G . . . .
H436 H 0.716567 0.343902 0.215461 0.197 Uiso 1 1 calc R U . . .
C437 C 0.7816(6) 0.3643(5) 0.2078(3) 0.31(3) Uani 1 1 d G . . . .
H437 H 0.795429 0.350747 0.232845 0.376 Uiso 1 1 calc R U . . .
C438 C 0.8083(5) 0.3886(6) 0.1807(5) 0.37(3) Uani 1 1 d G . . . .
H438 H 0.839877 0.391346 0.187715 0.446 Uiso 1 1 calc R U . . .
C439 C 0.7876(6) 0.4088(5) 0.1433(4) 0.28(2) Uani 1 1 d G . . . .
H439 H 0.805463 0.425101 0.1252 0.334 Uiso 1 1 calc R U . . .
C440 C 0.7404(6) 0.4047(5) 0.1329(3) 0.129(7) Uani 1 1 d G . . . .
H440 H 0.7266 0.418257 0.107815 0.155 Uiso 1 1 calc R U . . .
C441 C 0.6129(6) 0.3637(6) 0.1770(5) 0.268(16) Uani 1 1 d G U . . .
C442 C 0.5819(7) 0.3361(5) 0.1817(6) 0.261(11) Uani 1 1 d G U . . .
H442 H 0.584662 0.31995 0.165843 0.313 Uiso 1 1 calc R U . . .
C443 C 0.5466(6) 0.3326(6) 0.2101(6) 0.40(2) Uani 1 1 d G U . . .
H443 H 0.525847 0.314157 0.21326 0.478 Uiso 1 1 calc R U . . .
C444 C 0.5424(6) 0.3568(7) 0.2339(5) 0.322(16) Uani 1 1 d G U . . .
H444 H 0.51885 0.354451 0.252873 0.386 Uiso 1 1 calc R U . . .
C445 C 0.5735(7) 0.3844(7) 0.2292(5) 0.317(15) Uani 1 1 d G U . . .
H445 H 0.570668 0.400539 0.245069 0.38 Uiso 1 1 calc R U . . .
C446 C 0.6087(7) 0.3879(6) 0.2008(6) 0.256(14) Uani 1 1 d G U . . .
H446 H 0.629484 0.406333 0.197652 0.307 Uiso 1 1 calc R U . . .
C447 C 0.5823(8) 0.3831(8) 0.0579(10) 0.285(18) Uani 1 1 d G U . . .
C448 C 0.5414(12) 0.3850(8) 0.0832(6) 0.37(2) Uani 1 1 d G U . . .
H448 H 0.542789 0.366064 0.108006 0.441 Uiso 1 1 calc R U . . .
C449 C 0.4979(7) 0.4211(10) 0.0640(10) 0.264(16) Uani 1 1 d G U . . .
H449 H 0.465855 0.429856 0.074008 0.317 Uiso 1 1 calc R U . . .
C450 C 0.5120(12) 0.4414(6) 0.0268(8) 0.33(3) Uani 1 1 d G . . . .
H450 H 0.490742 0.465783 0.008205 0.4 Uiso 1 1 calc R U . . .
C451 C 0.5641(12) 0.4179(11) 0.0230(7) 0.38(3) Uani 1 1 d G U . . .
H451 H 0.583058 0.424196 0.001535 0.454 Uiso 1 1 calc R U . . .
C452 C 0.6145(9) 0.4272(5) 0.1079(7) 0.192(14) Uani 1 1 d G . . . .
C453 C 0.6280(7) 0.4533(8) 0.0727(6) 0.170(9) Uani 1 1 d G . . . .
H453 H 0.6583 0.445593 0.060402 0.204 Uiso 1 1 calc R U . . .
C454 C 0.5872(11) 0.4932(6) 0.0595(5) 0.240(16) Uani 1 1 d G . . . .
H454 H 0.586043 0.516178 0.037088 0.288 Uiso 1 1 calc R U . . .
C455 C 0.5484(7) 0.4917(8) 0.0866(9) 0.262(19) Uani 1 1 d G . . . .
H455 H 0.517401 0.513627 0.08502 0.314 Uiso 1 1 calc R U . . .
C456 C 0.5653(10) 0.4509(11) 0.1165(6) 0.27(2) Uani 1 1 d G . . . .
H456 H 0.547235 0.441467 0.137958 0.328 Uiso 1 1 calc R U . . .
Fe1 Fe 0.15216(12) 0.36391(9) 0.24011(7) 0.1250(11) Uani 1 1 d . . . . .
Fe2 Fe -0.6324(2) 0.2465(2) 0.5136(2) 0.330(4) Uani 1 1 d D . . . .
Fe3 Fe -0.14323(11) 0.50969(9) 0.02869(6) 0.1133(9) Uani 1 1 d . . . . .
Fe4 Fe 0.64749(12) 0.55249(13) 0.15926(10) 0.1729(15) Uani 1 1 d . . . . .
Fe5 Fe 1.47464(19) 0.10974(19) 0.2005(2) 0.272(3) Uani 1 1 d . . . . .
Fe6 Fe 0.56446(19) 0.43763(14) 0.06751(19) 0.248(3) Uani 1 1 d . . . . .
N2 N 0.0750(5) 0.2462(4) 0.3731(3) 0.124(5) Uani 1 1 d . . . . .
N5 N -0.0433(5) 0.5344(4) 0.1574(2) 0.104(4) Uani 1 1 d . . . . .
N6 N -0.0599(5) 0.6141(4) 0.0979(4) 0.127(5) Uani 1 1 d . . . . .
N7 N 0.4415(5) 0.6074(7) 0.2247(5) 0.205(9) Uani 1 1 d . . . . .
N9 N 1.2774(4) 0.0644(5) 0.2422(4) 0.140(6) Uani 1 1 d . . . . .
N10 N 1.2856(5) 0.0706(6) 0.1707(5) 0.211(11) Uani 1 1 d . U . . .
N12 N 0.7154(5) 0.2783(5) 0.1723(4) 0.145(6) Uani 1 1 d . . . . .
P1 P 0.0931(2) 0.37551(16) 0.31669(11) 0.1169(16) Uani 1 1 d . . . . .
P2 P 0.1135(2) 0.27997(15) 0.29373(11) 0.1124(16) Uani 1 1 d . . . . .
P3 P -0.5252(4) 0.1681(3) 0.5631(3) 0.299(6) Uani 1 1 d . . . . .
P4 P -0.5518(4) 0.2745(3) 0.5555(3) 0.273(5) Uani 1 1 d D . . . .
P5 P -0.09036(18) 0.48965(15) 0.11347(11) 0.1025(14) Uani 1 1 d . . . . .
P6 P -0.10364(18) 0.58862(16) 0.03935(11) 0.1117(16) Uani 1 1 d . . . . .
P7 P 0.5523(2) 0.5532(3) 0.21822(17) 0.182(3) Uani 1 1 d . . . . .
P8 P 0.5478(2) 0.6429(2) 0.1376(2) 0.185(3) Uani 1 1 d . . . . .
P9 P 1.3776(2) 0.0870(2) 0.2501(2) 0.183(3) Uani 1 1 d . . . . .
P10 P 1.3836(3) 0.0937(2) 0.1546(2) 0.186(3) Uani 1 1 d . . . . .
P11 P 0.6464(3) 0.3491(2) 0.0576(3) 0.226(4) Uani 1 1 d . . . . .
P12 P 0.6531(2) 0.3737(2) 0.1399(2) 0.180(3) Uani 1 1 d . . . . .
Pd1 Pd 0.08779(6) 0.30521(5) 0.34281(3) 0.1194(5) Uani 1 1 d . . . . .
Pd2 Pd -0.47871(10) 0.21378(9) 0.56934(8) 0.2429(11) Uani 1 1 d . . . . .
Pd3 Pd -0.07378(5) 0.55485(4) 0.10157(3) 0.1011(4) Uani 1 1 d . . . . .
Pd4 Pd 0.49533(6) 0.61926(7) 0.18442(6) 0.1809(8) Uani 1 1 d . . . . .
Pd5 Pd 1.33174(7) 0.07820(6) 0.20394(6) 0.1654(7) Uani 1 1 d . . . . .
Pd6 Pd 0.68024(7) 0.31561(6) 0.12039(6) 0.1829(9) Uani 1 1 d . . . . .
S1 S 0.0908(3) -0.1078(2) 0.59327(16) 0.177(3) Uani 1 1 d . . . . .
S2 S 0.0019(2) -0.12386(18) 0.63433(14) 0.153(2) Uani 1 1 d . . . . .
S3 S 0.1653(3) -0.1940(3) 0.6346(2) 0.241(4) Uani 1 1 d . . . . .
S4 S 0.0602(3) -0.21485(18) 0.68334(16) 0.177(3) Uani 1 1 d . . . . .
S5 S -0.1164(3) 0.3449(2) 0.73439(14) 0.182(3) Uani 1 1 d . . . . .
S6 S -0.0170(3) 0.34465(19) 0.70328(13) 0.158(2) Uani 1 1 d . . . . .
S7 S -0.0871(4) 0.3480(3) 0.80928(16) 0.245(4) Uani 1 1 d . . . . .
S8 S 0.0314(3) 0.3545(3) 0.77000(19) 0.224(3) Uani 1 1 d D . . . .
S9 S -0.0642(2) 0.9397(2) 0.14834(18) 0.168(2) Uani 1 1 d . . . . .
S10 S 0.0320(3) 0.9575(2) 0.16322(18) 0.174(2) Uani 1 1 d . . . . .
S11 S -0.1345(3) 1.0131(2) 0.1685(2) 0.217(3) Uani 1 1 d . . . . .
S12 S -0.0246(3) 1.0343(2) 0.1832(2) 0.224(3) Uani 1 1 d . . . . .
S13 S 0.0464(2) 0.54839(18) 0.46528(11) 0.1381(19) Uani 1 1 d . . . . .
S14 S 0.1449(2) 0.5614(2) 0.48104(13) 0.149(2) Uani 1 1 d . . . . .
S15 S 0.0052(3) 0.5499(3) 0.54005(14) 0.214(3) Uani 1 1 d . . . . .
S16 S 0.1170(3) 0.5695(3) 0.55606(17) 0.239(4) Uani 1 1 d . . . . .
S17 S 1.0328(4) -0.0969(3) 0.0344(2) 0.231(4) Uani 1 1 d . . . . .
S18 S 0.9183(4) -0.0693(3) 0.0379(3) 0.239(4) Uani 1 1 d . . . . .
S19 S 1.0307(5) -0.1794(3) 0.0219(3) 0.294(6) Uani 1 1 d . U . . .
S20 S 0.9028(4) -0.1502(3) 0.0339(3) 0.271(5) Uani 1 1 d . . . . .
S21 S 0.9711(3) -0.11320(19) 0.42762(17) 0.182(3) Uani 1 1 d . . . . .
S22 S 0.8636(3) -0.0630(2) 0.43007(16) 0.176(3) Uani 1 1 d . . . . .
S23 S 0.9563(4) -0.1977(2) 0.4803(2) 0.268(4) Uani 1 1 d D U . . .
S24 S 0.8332(4) -0.1372(3) 0.48557(18) 0.247(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.39 . ?
N1 C5 1.39 . ?
N1 Pd1 2.115(9) . ?
C1 C2 1.39 . ?
C1 H1 0.93 . ?
C2 C3 1.39 . ?
C2 H2 0.93 . ?
C3 C4 1.39 . ?
C3 C6 1.46(2) . ?
C4 C5 1.39 . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 C7 1.10(2) . ?
C7 C8 1.50(3) . ?
C8 C9 1.28(3) . ?
C8 C13 1.45(3) . ?
C9 C10 1.50(3) . ?
C9 H9 0.93 . ?
C10 C11 1.24(3) . ?
C10 H10 0.93 . ?
C11 C12 1.51(3) . ?
C11 C20 1.52(3) . ?
C12 C13 1.38(3) . ?
C12 C14 1.54(3) . ?
C13 H13 0.93 . ?
C14 C15 1.39 . ?
C14 C19 1.39 . ?
C15 C16 1.39 . ?
C15 C20 1.50(3) . ?
C16 C17 1.39 . ?
C16 H16 0.93 . ?
C17 C18 1.39 . ?
C17 H17 0.93 . ?
C18 C21 1.30(3) . ?
C18 C19 1.39 . ?
C19 H19 0.93 . ?
C20 C28 1.27(2) . ?
C21 C22 1.40(3) . ?
C22 C23 1.47(3) . ?
C23 C24 1.39 . ?
C23 C27 1.39 . ?
C24 C25 1.39 . ?
C24 H24 0.93 . ?
C25 N4 1.39 . ?
C25 H25 0.93 . ?
N4 C26 1.39 . ?
N4 Pd2 2.081(15) . ?
C26 C27 1.39 . ?
C26 H26 0.93 . ?
C27 H27 0.93 . ?
C28 S5 1.746(18) . ?
C28 S6 1.80(2) . ?
C29 C30 1.16(3) . ?
C29 S5 1.82(2) . ?
C29 S7 1.86(2) . ?
C30 S8 1.77(3) . ?
C30 S6 1.80(2) . ?
C31 C32 1.62(4) . ?
C31 S7 1.86(3) . ?
C32 C33 1.60(4) . ?
C37 S8 1.872(19) . ?
C43 N2 1.35(2) . ?
C43 C44 1.41(2) . ?
C43 H43 0.93 . ?
C44 C45 1.41(2) . ?
C44 H44 0.93 . ?
C45 C48 1.43(3) . ?
C45 C46 1.45(3) . ?
C46 C47 1.43(2) . ?
C46 H46 0.93 . ?
C47 N2 1.319(19) . ?
C47 H47 0.93 . ?
C48 C49 1.10(2) . ?
C49 C50 1.64(3) . ?
C50 C51 1.33(4) . ?
C50 C55 1.55(3) . ?
C51 C52 1.26(3) . ?
C51 H51 0.93 . ?
C52 C53 1.45(3) . ?
C52 H52 0.93 . ?
C53 C54 1.46(3) . ?
C53 C56 1.57(3) . ?
C54 C58 1.29(3) . ?
C54 C55 1.47(2) . ?
C55 H55 0.93 . ?
C56 C57 1.43(3) . ?
C56 C70 1.44(3) . ?
C57 C62 1.33(2) . ?
C57 C58 1.44(3) . ?
C58 C59 1.21(3) . ?
C59 C60 1.43(3) . ?
C59 H59 0.93 . ?
C60 C63 1.37(3) . ?
C60 C61 1.55(3) . ?
C61 C62 1.31(3) . ?
C61 H61 0.93 . ?
C62 H62 0.93 . ?
C63 C64 1.13(4) . ?
C64 C65 1.49(4) . ?
C65 C66 1.39 . ?
C65 C69 1.39 . ?
C66 C67 1.39 . ?
C66 H66 0.93 . ?
C67 N3 1.39 . ?
C67 H67 0.93 . ?
N3 C68 1.39 . ?
N3 Pd2 2.067(15) . ?
C68 C69 1.39 . ?
C68 H68 0.93 . ?
C69 H69 0.93 . ?
C70 S2 1.692(15) . ?
C70 S1 1.753(18) . ?
C71 C72 1.31(2) . ?
C71 S3 1.73(2) . ?
C71 S1 1.80(2) . ?
C72 S4 1.707(18) . ?
C72 S2 1.78(2) . ?
C79 C80 1.54(3) . ?
C79 S4 1.77(2) . ?
C79 H79A 0.97 . ?
C79 H79B 0.97 . ?
C80 C81 1.34(3) . ?
C80 H80A 0.97 . ?
C80 H80B 0.97 . ?
C81 C82 1.74(3) . ?
C81 H81A 0.97 . ?
C81 H81B 0.97 . ?
C82 C83 1.552(18) . ?
C82 H82A 0.97 . ?
C82 H82B 0.97 . ?
C83 C84 1.503(19) . ?
C83 H83A 0.97 . ?
C83 H83B 0.97 . ?
C84 H84A 0.96 . ?
C84 H84B 0.96 . ?
C84 H84C 0.96 . ?
C85 C86 1.32(2) . ?
C85 C90 1.36(2) . ?
C85 P1 1.866(19) . ?
C86 C87 1.47(2) . ?
C86 H86 0.93 . ?
C87 C88 1.51(2) . ?
C87 H87 0.93 . ?
C88 C89 1.35(3) . ?
C88 H88 0.93 . ?
C89 C90 1.38(3) . ?
C89 H89 0.93 . ?
C90 H90 0.93 . ?
C91 C92 1.39 . ?
C91 C96 1.39 . ?
C91 P1 1.776(10) . ?
C92 C93 1.39 . ?
C92 H92 0.93 . ?
C93 C94 1.39 . ?
C93 H93 0.93 . ?
C94 C95 1.39 . ?
C94 H94 0.93 . ?
C95 C96 1.39 . ?
C95 H95 0.93 . ?
C96 H96 0.93 . ?
C97 C98 1.32(2) . ?
C97 C102 1.37(2) . ?
C97 P2 1.832(19) . ?
C98 C99 1.37(3) . ?
C98 H98 0.93 . ?
C99 C100 1.41(3) . ?
C99 H99 0.93 . ?
C100 C101 1.44(3) . ?
C100 H100 0.93 . ?
C101 C102 1.44(2) . ?
C101 H101 0.93 . ?
C102 H102 0.93 . ?
C103 C104 1.39 . ?
C103 C108 1.39 . ?
C103 P2 1.721(11) . ?
C104 C105 1.39 . ?
C104 H104 0.93 . ?
C105 C106 1.39 . ?
C105 H105 0.93 . ?
C106 C107 1.39 . ?
C106 H106 0.93 . ?
C107 C108 1.39 . ?
C107 H107 0.93 . ?
C108 H108 0.93 . ?
C109 C113 1.32(2) . ?
C109 C110 1.44(2) . ?
C109 P1 1.823(13) . ?
C109 Fe1 2.020(18) . ?
C110 C111 1.415(17) . ?
C110 Fe1 2.049(18) . ?
C110 H110 0.93 . ?
C111 C112 1.44(2) . ?
C111 Fe1 2.146(16) . ?
C111 H111 0.93 . ?
C112 C113 1.47(2) . ?
C112 Fe1 2.078(18) . ?
C112 H112 0.93 . ?
C113 Fe1 2.065(15) . ?
C113 H113 0.93 . ?
C114 C115 1.49(2) . ?
C114 C118 1.52(2) . ?
C114 P2 1.741(16) . ?
C114 Fe1 2.009(19) . ?
C115 C116 1.52(2) . ?
C115 Fe1 2.16(2) . ?
C115 H115 0.93 . ?
C116 C117 1.53(3) . ?
C116 Fe1 2.14(3) . ?
C116 H116 0.93 . ?
C117 C118 1.41(2) . ?
C117 Fe1 2.11(3) . ?
C117 H117 0.93 . ?
C118 Fe1 2.126(15) . ?
C118 H118 0.93 . ?
C119 C120 1.39 . ?
C119 C124 1.39 . ?
C119 P3 1.72(2) . ?
C120 C121 1.39 . ?
C120 H120 0.93 . ?
C121 C122 1.39 . ?
C121 H121 0.93 . ?
C122 C123 1.39 . ?
C122 H122 0.93 . ?
C123 C124 1.39 . ?
C123 H123 0.93 . ?
C124 H124 0.93 . ?
C125 C126 1.39 . ?
C125 C130 1.39 . ?
C125 P3 2.00(2) . ?
C126 C127 1.39 . ?
C126 H126 0.93 . ?
C127 C128 1.39 . ?
C127 H127 0.93 . ?
C128 C129 1.39 . ?
C128 H128 0.93 . ?
C129 C130 1.39 . ?
C129 H129 0.93 . ?
C130 H130 0.93 . ?
C131 C132 1.39 . ?
C131 C136 1.39 . ?
C131 P4 2.05(3) . ?
C132 C133 1.39 . ?
C132 H132 0.93 . ?
C133 C134 1.39 . ?
C133 H133 0.93 . ?
C134 C135 1.39 . ?
C134 H134 0.93 . ?
C135 C136 1.39 . ?
C135 H135 0.93 . ?
C136 H136 0.93 . ?
C137 C138 1.39 . ?
C137 C142 1.39 . ?
C137 P4 1.88(2) . ?
C138 C139 1.39 . ?
C138 H138 0.93 . ?
C139 C140 1.39 . ?
C139 H139 0.93 . ?
C140 C141 1.39 . ?
C140 H140 0.93 . ?
C141 C142 1.39 . ?
C141 H141 0.93 . ?
C142 H142 0.93 . ?
C143 C144 1.42 . ?
C143 C147 1.42 . ?
C143 P3 1.61(3) . ?
C143 Fe2 2.04(3) . ?
C144 C145 1.42 . ?
C144 Fe2 2.07(3) . ?
C144 H144 0.93 . ?
C145 C146 1.42 . ?
C145 Fe2 1.96(3) . ?
C145 H145 0.93 . ?
C146 C147 1.42 . ?
C146 Fe2 1.86(2) . ?
C146 H146 0.93 . ?
C147 Fe2 1.91(3) . ?
C147 H147 0.93 . ?
C148 C152 1.42 . ?
C148 C149 1.42 . ?
C148 Fe2 1.69(3) . ?
C148 P4 2.06(2) . ?
C149 C150 1.42 . ?
C149 Fe2 1.776(10) . ?
C149 H149 0.93 . ?
C150 C151 1.42 . ?
C150 Fe2 2.10(3) . ?
C150 H150 0.93 . ?
C151 C152 1.42 . ?
C151 Fe2 2.21(3) . ?
C151 H151 0.93 . ?
C152 Fe2 1.98(2) . ?
C152 H152 0.93 . ?
C153 N5 1.22(2) . ?
C153 C154 1.41(2) . ?
C153 H153 0.93 . ?
C154 C155 1.34(3) . ?
C154 H154 0.93 . ?
C155 C156 1.40(3) . ?
C155 C158 1.41(3) . ?
C156 C157 1.39(2) . ?
C156 H156 0.93 . ?
C157 N5 1.299(15) . ?
C157 H157 0.93 . ?
C158 C159 1.32(3) . ?
C159 C160 1.35(2) . ?
C160 C165 1.25(2) . ?
C160 C161 1.34(2) . ?
C161 C162 1.42(2) . ?
C161 H161 0.93 . ?
C162 C163 1.48(2) . ?
C162 C168 1.52(2) . ?
C163 C164 1.39(2) . ?
C163 C166 1.40(2) . ?
C164 C165 1.46(2) . ?
C164 H164 0.93 . ?
C165 H165 0.93 . ?
C166 C180 1.34(2) . ?
C166 C167 1.49(2) . ?
C167 C168 1.36(2) . ?
C167 C172 1.52(2) . ?
C168 C169 1.34(2) . ?
C169 C170 1.40(3) . ?
C169 H169 0.93 . ?
C170 C173 1.37(3) . ?
C170 C171 1.38(3) . ?
C171 C172 1.19(2) . ?
C171 H171 0.93 . ?
C172 H172 0.93 . ?
C173 C174 1.28(3) . ?
C174 C175 1.48(4) . ?
C175 C179 1.45(4) . ?
C175 C176 1.46(4) . ?
C176 C177 1.33(3) . ?
C176 H176 0.93 . ?
C177 N7 1.40(3) . ?
C177 H177 0.93 . ?
C178 N7 1.16(3) . ?
C178 C179 1.49(4) . ?
C178 H178 0.93 . ?
C179 H179 0.93 . ?
C180 S13 1.679(17) . ?
C180 S14 1.839(17) . ?
C181 C182 1.24(3) . ?
C181 S15 1.726(16) . ?
C181 S13 1.77(2) . ?
C182 S14 1.703(17) . ?
C182 S16 1.86(2) . ?
C183 C184 1.55(3) . ?
C183 S15 1.68(3) . ?
C183 H18A 0.97 . ?
C183 H18B 0.97 . ?
C184 C185 1.42(4) . ?
C184 H18C 0.97 . ?
C184 H18D 0.97 . ?
C185 C186 1.58(4) . ?
C185 H18E 0.97 . ?
C185 H18F 0.97 . ?
C186 C187 1.73(5) . ?
C186 H18G 0.97 . ?
C186 H18H 0.97 . ?
C187 C188 1.71(5) . ?
C187 H18I 0.97 . ?
C187 H18J 0.97 . ?
C188 H18K 0.96 . ?
C188 H18L 0.96 . ?
C188 H18M 0.96 . ?
C189 S16 1.52(4) . ?
C195 N6 1.353(19) . ?
C195 C196 1.37(3) . ?
C195 H195 0.93 . ?
C196 C197 1.28(2) . ?
C196 H196 0.93 . ?
C197 C200 1.35(3) . ?
C197 C198 1.42(3) . ?
C198 C199 1.22(3) . ?
C198 H198 0.93 . ?
C199 N6 1.51(3) . ?
C199 H199 0.93 . ?
C200 C201 1.35(4) . ?
C201 C202 1.44(4) . ?
C202 C207 1.32(3) . ?
C202 C203 1.35(3) . ?
C203 C204 1.23(3) . ?
C203 H203 0.93 . ?
C204 C210 1.45(4) . ?
C204 C205 1.59(4) . ?
C205 C206 1.31(3) . ?
C205 C208 1.39(4) . ?
C206 C207 1.31(3) . ?
C206 H206 0.93 . ?
C207 H207 0.93 . ?
C208 C222 1.34(3) . ?
C208 C209 1.46(3) . ?
C209 C214 1.39(3) . ?
C209 C210 1.52(3) . ?
C210 C211 1.47(4) . ?
C211 C212 1.36(4) . ?
C211 H211 0.93 . ?
C212 C213 1.26(4) . ?
C212 C215 1.43(4) . ?
C213 C214 1.45(3) . ?
C213 H213 0.93 . ?
C214 H214 0.93 . ?
C215 C216 1.19(3) . ?
C216 C217 1.48(3) . ?
C217 C218 1.39 . ?
C217 C221 1.39 . ?
C218 C219 1.39 . ?
C218 H218 0.93 . ?
C219 N8 1.39 . ?
C219 H219 0.93 . ?
N8 C220 1.39 . ?
N8 Pd4 2.085(14) . ?
C220 C221 1.39 . ?
C220 H220 0.93 . ?
C221 H221 0.93 . ?
C222 S10 1.82(3) . ?
C222 S9 1.94(3) . ?
C223 C224 1.17(2) . ?
C223 S11 1.68(2) . ?
C223 S9 1.95(3) . ?
C224 S10 1.651(19) . ?
C224 S12 1.88(2) . ?
C225 S11 1.85(4) . ?
C231 C232 2.01(5) . ?
C231 S12 2.09(3) . ?
C232 C233 1.603(19) . ?
C237 C242 1.37(2) . ?
C237 C238 1.485(18) . ?
C237 P5 1.883(17) . ?
C238 C239 1.41(2) . ?
C238 H238 0.93 . ?
C239 C240 1.42(2) . ?
C239 H239 0.93 . ?
C240 C241 1.36(3) . ?
C240 H240 0.93 . ?
C241 C242 1.33(2) . ?
C241 H241 0.93 . ?
C242 H242 0.93 . ?
C243 C248 1.38(2) . ?
C243 C244 1.38(3) . ?
C243 P5 1.780(13) . ?
C244 C245 1.41(2) . ?
C244 H244 0.93 . ?
C245 C246 1.41(2) . ?
C245 H245 0.93 . ?
C246 C247 1.30(2) . ?
C246 H246 0.93 . ?
C247 C248 1.378(18) . ?
C247 H247 0.93 . ?
C248 H248 0.93 . ?
C249 C250 1.39 . ?
C249 C254 1.39 . ?
C249 P6 1.795(9) . ?
C250 C251 1.39 . ?
C250 H250 0.93 . ?
C251 C252 1.39 . ?
C251 H251 0.93 . ?
C252 C253 1.39 . ?
C252 H252 0.93 . ?
C253 C254 1.39 . ?
C253 H253 0.93 . ?
C254 H254 0.93 . ?
C255 C260 1.37(2) . ?
C255 C256 1.47(2) . ?
C255 P6 1.797(16) . ?
C256 C257 1.36(3) . ?
C256 H256 0.93 . ?
C257 C258 1.26(4) . ?
C257 H257 0.93 . ?
C258 C259 1.58(4) . ?
C258 H258 0.93 . ?
C259 C260 1.38(3) . ?
C259 H259 0.93 . ?
C260 H260 0.93 . ?
C261 C262 1.44(2) . ?
C261 C265 1.49(2) . ?
C261 P5 1.774(17) . ?
C261 Fe3 2.005(13) . ?
C262 C263 1.41(3) . ?
C262 Fe3 2.056(15) . ?
C262 H262 0.93 . ?
C263 C264 1.53(3) . ?
C263 Fe3 2.01(2) . ?
C263 H263 0.93 . ?
C264 C265 1.43(3) . ?
C264 Fe3 2.16(2) . ?
C264 H264 0.93 . ?
C265 Fe3 2.053(17) . ?
C265 H265 0.93 . ?
C266 C267 1.42(2) . ?
C266 C270 1.43(2) . ?
C266 P6 1.77(2) . ?
C266 Fe3 2.034(17) . ?
C267 C268 1.43(2) . ?
C267 Fe3 2.044(17) . ?
C267 H267 0.93 . ?
C268 C269 1.42(3) . ?
C268 Fe3 2.113(19) . ?
C268 H268 0.93 . ?
C269 C270 1.42(2) . ?
C269 Fe3 2.037(17) . ?
C269 H269 0.93 . ?
C270 Fe3 2.013(14) . ?
C270 H270 0.93 . ?
C271 C272 1.39 . ?
C271 C276 1.39 . ?
C271 P7 1.791(14) . ?
C272 C273 1.39 . ?
C272 H272 0.93 . ?
C273 C274 1.39 . ?
C273 H273 0.93 . ?
C274 C275 1.39 . ?
C274 H274 0.93 . ?
C275 C276 1.39 . ?
C275 H275 0.93 . ?
C276 H276 0.93 . ?
C277 C278 1.39 . ?
C277 C282 1.39 . ?
C277 P7 1.72(2) . ?
C278 C279 1.39 . ?
C278 H278 0.93 . ?
C279 C280 1.39 . ?
C279 H279 0.93 . ?
C280 C281 1.39 . ?
C280 H280 0.93 . ?
C281 C282 1.39 . ?
C281 H281 0.93 . ?
C282 H282 0.93 . ?
C283 C284 1.39 . ?
C283 C288 1.39 . ?
C283 P8 1.64(2) . ?
C284 C285 1.39 . ?
C284 H284 0.93 . ?
C285 C286 1.39 . ?
C285 H285 0.93 . ?
C286 C287 1.39 . ?
C286 H286 0.93 . ?
C287 C288 1.39 . ?
C287 H287 0.93 . ?
C288 H288 0.93 . ?
C289 C290 1.39 . ?
C289 C294 1.39 . ?
C289 P8 1.891(14) . ?
C290 C291 1.39 . ?
C290 H290 0.93 . ?
C291 C292 1.39 . ?
C291 H291 0.93 . ?
C292 C293 1.39 . ?
C292 H292 0.93 . ?
C293 C294 1.39 . ?
C293 H293 0.93 . ?
C294 H294 0.93 . ?
C295 C296 1.42 . ?
C295 C299 1.42 . ?
C295 P7 1.781(15) . ?
C295 Fe4 1.962(13) . ?
C296 C297 1.42 . ?
C296 Fe4 2.007(15) . ?
C296 H296 0.93 . ?
C297 C298 1.42 . ?
C297 Fe4 2.061(16) . ?
C297 H297 0.93 . ?
C298 C299 1.42 . ?
C298 Fe4 2.051(14) . ?
C298 H298 0.93 . ?
C299 Fe4 1.990(15) . ?
C299 H299 0.93 . ?
C300 C301 1.50(2) . ?
C300 C304 1.62(2) . ?
C300 P8 1.62(2) . ?
C300 Fe4 2.09(2) . ?
C301 C302 1.42 . ?
C301 Fe4 1.842(17) . ?
C301 H301 0.93 . ?
C302 C303 1.42 . ?
C302 Fe4 1.986(16) . ?
C302 H302 0.93 . ?
C303 C304 1.42 . ?
C303 Fe4 2.221(17) . ?
C303 H303 0.93 . ?
C304 Fe4 2.235(18) . ?
C304 H304 0.93 . ?
C305 C306 1.30(2) . ?
C305 N9 1.35(2) . ?
C305 H305 0.93 . ?
C306 C307 1.36(3) . ?
C306 H306 0.93 . ?
C307 C310 1.50(3) . ?
C307 C308 1.56(3) . ?
C308 C309 1.33(2) . ?
C308 H308 0.93 . ?
C309 N9 1.231(19) . ?
C309 H309 0.93 . ?
C310 C311 1.17(2) . ?
C311 C312 1.45(3) . ?
C312 C317 1.38(3) . ?
C312 C313 1.43(3) . ?
C313 C314 1.49(3) . ?
C313 H313 0.93 . ?
C314 C315 1.41(3) . ?
C314 H314 0.93 . ?
C315 C316 1.41(3) . ?
C315 C320 1.42(3) . ?
C316 C317 1.37(3) . ?
C316 C318 1.40(3) . ?
C317 H317 0.93 . ?
C318 C324 1.32(3) . ?
C318 C319 1.39(2) . ?
C319 C320 1.36(3) . ?
C319 C321 1.38(3) . ?
C320 C332 1.45(3) . ?
C321 C322 1.24(3) . ?
C321 H321 0.93 . ?
C322 C323 1.29(3) . ?
C322 H322 0.93 . ?
C323 C324 1.32(3) . ?
C323 C325 1.41(3) . ?
C324 H324 0.93 . ?
C325 C326 1.30(3) . ?
C326 C327 1.44(3) . ?
C327 C331 1.35(2) . ?
C327 C328 1.48(3) . ?
C328 C329 1.48(3) . ?
C328 H328 0.93 . ?
C329 N12 1.19(2) . ?
C329 H329 0.93 . ?
C330 N12 1.345(18) . ?
C330 C331 1.40(2) . ?
C330 H330 0.93 . ?
C331 H331 0.93 . ?
C332 S21 1.74(2) . ?
C332 S22 1.74(2) . ?
C333 C334 1.41(3) . ?
C333 S23 1.69(2) . ?
C333 S21 1.73(2) . ?
C334 S24 1.74(2) . ?
C334 S22 1.78(2) . ?
C335 S23 1.921(19) . ?
C341 S24 1.70(4) . ?
C341 C342 1.92(5) . ?
C342 C343 1.71(5) . ?
C343 C344 1.56(2) . ?
C344 C345 1.56(2) . ?
C347 N10 1.44(3) . ?
C347 C348 1.49(3) . ?
C347 H347 0.93 . ?
C348 C349 1.28(3) . ?
C348 H348 0.93 . ?
C349 C350 1.45(3) . ?
C349 C352 1.48(3) . ?
C350 C351 1.35(3) . ?
C350 H350 0.93 . ?
C351 N10 1.13(2) . ?
C351 H351 0.93 . ?
C352 C353 1.11(3) . ?
C353 C354 1.62(3) . ?
C354 C355 1.39 . ?
C354 C359 1.39 . ?
C355 C356 1.39 . ?
C355 H355 0.93 . ?
C356 C357 1.39 . ?
C356 H356 0.93 . ?
C357 C358 1.39 . ?
C357 C366 1.52(3) . ?
C358 C360 1.32(2) . ?
C358 C359 1.39 . ?
C358 C361 1.94(3) . ?
C359 H359 0.93 . ?
C360 C361 1.39 . ?
C360 C365 1.39 . ?
C361 C362 1.39 . ?
C361 C366 1.41(4) . ?
C366 C374 1.26(3) . ?
C362 C363 1.39 . ?
C362 H362 0.93 . ?
C363 C364 1.39 . ?
C363 H363 0.93 . ?
C364 C367 1.28(4) . ?
C364 C365 1.39 . ?
C365 H365 0.93 . ?
C367 C368 1.32(4) . ?
C368 C369 1.52(3) . ?
C369 C370 1.39 . ?
C369 C373 1.39 . ?
C370 C371 1.39 . ?
C370 H370 0.93 . ?
C371 N11 1.39 . ?
C371 H371 0.93 . ?
N11 C372 1.39 . ?
N11 Pd6 2.170(14) . ?
C372 C373 1.39 . ?
C372 H372 0.93 . ?
C373 H373 0.93 . ?
C374 S17 1.76(3) . ?
C374 S18 1.83(3) . ?
C375 C376 1.29(4) . ?
C375 S17 1.76(3) . ?
C375 S19 1.81(3) . ?
C376 S20 1.72(3) . ?
C376 S18 1.80(4) . ?
C377 S19 1.87(4) . ?
C383 C384 1.65(4) . ?
C383 S20 1.83(2) . ?
C389 C390 1.39 . ?
C389 C394 1.39 . ?
C389 P9 1.897(17) . ?
C390 C391 1.39 . ?
C390 H390 0.93 . ?
C391 C392 1.39 . ?
C391 H391 0.93 . ?
C392 C393 1.39 . ?
C392 H392 0.93 . ?
C393 C394 1.39 . ?
C393 H393 0.93 . ?
C394 H394 0.93 . ?
C395 C396 1.39 . ?
C395 C400 1.39 . ?
C395 P9 1.857(15) . ?
C396 C397 1.39 . ?
C396 H396 0.93 . ?
C397 C398 1.39 . ?
C397 H397 0.93 . ?
C398 C399 1.39 . ?
C398 H398 0.93 . ?
C399 C400 1.39 . ?
C399 H399 0.93 . ?
C400 H400 0.93 . ?
C401 C402 1.39 . ?
C401 C406 1.39 . ?
C401 P10 1.850(17) . ?
C402 C403 1.39 . ?
C402 H402 0.93 . ?
C403 C404 1.39 . ?
C403 H403 0.93 . ?
C404 C405 1.39 . ?
C404 H404 0.93 . ?
C405 C406 1.39 . ?
C405 H405 0.93 . ?
C406 H406 0.93 . ?
C407 C408 1.39 . ?
C407 C412 1.39 . ?
C407 P10 1.717(16) . ?
C408 C409 1.39 . ?
C408 H408 0.93 . ?
C409 C410 1.39 . ?
C409 H409 0.93 . ?
C410 C411 1.39 . ?
C410 H410 0.93 . ?
C411 C412 1.39 . ?
C411 H411 0.93 . ?
C412 H412 0.93 . ?
C413 C417 1.42 . ?
C413 C414 1.42 . ?
C413 P9 1.770(19) . ?
C413 Fe5 2.23(2) . ?
C414 C415 1.42 . ?
C414 Fe5 2.01(2) . ?
C414 H414 0.93 . ?
C415 C416 1.42 . ?
C415 Fe5 1.89(3) . ?
C415 H415 0.93 . ?
C416 C417 1.42 . ?
C416 Fe5 2.06(2) . ?
C416 H416 0.93 . ?
C417 Fe5 2.26(3) . ?
C417 H417 0.93 . ?
C418 C422 1.42 . ?
C418 C419 1.42 . ?
C418 P10 1.672(16) . ?
C418 Fe5 2.08(2) . ?
C419 C420 1.42 . ?
C419 Fe5 2.06(2) . ?
C419 H419 0.93 . ?
C420 C421 1.42 . ?
C420 Fe5 2.04(3) . ?
C420 H420 0.93 . ?
C421 C422 1.42 . ?
C421 Fe5 2.06(2) . ?
C421 H421 0.93 . ?
C422 Fe5 2.08(3) . ?
C422 H422 0.93 . ?
C423 C424 1.39 . ?
C423 C428 1.39 . ?
C423 P11 1.805(16) . ?
C424 C425 1.39 . ?
C424 H424 0.93 . ?
C425 C426 1.39 . ?
C425 H425 0.93 . ?
C426 C427 1.39 . ?
C426 H426 0.93 . ?
C427 C428 1.39 . ?
C427 H427 0.93 . ?
C428 H428 0.93 . ?
C429 C430 1.39 . ?
C429 C434 1.39 . ?
C429 P11 1.805(17) . ?
C430 C431 1.39 . ?
C430 H430 0.93 . ?
C431 C432 1.39 . ?
C431 H431 0.93 . ?
C432 C433 1.39 . ?
C432 H432 0.93 . ?
C433 C434 1.39 . ?
C433 H433 0.93 . ?
C434 H434 0.93 . ?
C435 C436 1.39 . ?
C435 C440 1.39 . ?
C435 P12 1.911(12) . ?
C436 C437 1.39 . ?
C436 H436 0.93 . ?
C437 C438 1.39 . ?
C437 H437 0.93 . ?
C438 C439 1.39 . ?
C438 H438 0.93 . ?
C439 C440 1.39 . ?
C439 H439 0.93 . ?
C440 H440 0.93 . ?
C441 C442 1.39 . ?
C441 C446 1.39 . ?
C441 P12 1.725(14) . ?
C442 C443 1.39 . ?
C442 H442 0.93 . ?
C443 C444 1.39 . ?
C443 H443 0.93 . ?
C444 C445 1.39 . ?
C444 H444 0.93 . ?
C445 C446 1.39 . ?
C445 H445 0.93 . ?
C446 H446 0.93 . ?
C447 C448 1.42 . ?
C447 C451 1.42 . ?
C447 P11 1.769(19) . ?
C447 Fe6 1.94(2) . ?
C448 C449 1.42 . ?
C448 Fe6 1.96(2) . ?
C448 H448 0.93 . ?
C449 C450 1.42 . ?
C449 Fe6 2.031(19) . ?
C449 H449 0.93 . ?
C450 C451 1.42 . ?
C450 Fe6 2.06(2) . ?
C450 H450 0.93 . ?
C451 Fe6 2.00(2) . ?
C451 H451 0.93 . ?
C452 C456 1.42 . ?
C452 C453 1.42 . ?
C452 P12 1.834(15) . ?
C452 Fe6 1.926(17) . ?
C453 C454 1.42 . ?
C453 Fe6 1.951(15) . ?
C453 H453 0.93 . ?
C454 C455 1.42 . ?
C454 Fe6 2.080(17) . ?
C454 H454 0.93 . ?
C455 C456 1.42 . ?
C455 Fe6 2.13(2) . ?
C455 H455 0.93 . ?
C456 Fe6 2.04(2) . ?
C456 H456 0.93 . ?
N2 Pd1 2.071(12) . ?
N5 Pd3 2.081(10) . ?
N6 Pd3 2.123(14) . ?
N7 Pd4 2.063(14) . ?
N9 Pd5 2.035(13) . ?
N10 Pd5 1.91(2) . ?
N12 Pd6 2.015(15) . ?
P1 Pd1 2.311(5) . ?
P2 Pd1 2.294(5) . ?
P3 Pd2 2.329(10) . ?
P4 Pd2 2.322(11) . ?
P5 Pd3 2.290(5) . ?
P6 Pd3 2.278(4) . ?
P7 Pd4 2.288(7) . ?
P8 Pd4 2.278(7) . ?
P9 Pd5 2.305(8) . ?
P10 Pd5 2.276(7) . ?
P11 Pd6 2.324(8) . ?
P12 Pd6 2.267(8) . ?

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
C1 N1 C5 120 . . ?
C1 N1 Pd1 117.8(9) . . ?
C5 N1 Pd1 120.8(9) . . ?
N1 C1 C2 120 . . ?
N1 C1 H1 120 . . ?
C2 C1 H1 120 . . ?
C3 C2 C1 120 . . ?
C3 C2 H2 120 . . ?
C1 C2 H2 120 . . ?
C2 C3 C4 120 . . ?
C2 C3 C6 120.2(16) . . ?
C4 C3 C6 119.8(15) . . ?
C3 C4 C5 120 . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C4 C5 N1 120 . . ?
C4 C5 H5 120 . . ?
N1 C5 H5 120 . . ?
C7 C6 C3 171(3) . . ?
C6 C7 C8 162(4) . . ?
C9 C8 C13 120(2) . . ?
C9 C8 C7 114(3) . . ?
C13 C8 C7 124.0(19) . . ?
C8 C9 C10 128(2) . . ?
C8 C9 H9 115.8 . . ?
C10 C9 H9 115.8 . . ?
C11 C10 C9 113(2) . . ?
C11 C10 H10 123.7 . . ?
C9 C10 H10 123.7 . . ?
C10 C11 C12 121(2) . . ?
C10 C11 C20 134(3) . . ?
C12 C11 C20 104(2) . . ?
C13 C12 C11 126(2) . . ?
C13 C12 C14 127(3) . . ?
C11 C12 C14 107(2) . . ?
C12 C13 C8 112(2) . . ?
C12 C13 H13 124.2 . . ?
C8 C13 H13 124.2 . . ?
C15 C14 C19 120 . . ?
C15 C14 C12 111(2) . . ?
C19 C14 C12 129(2) . . ?
C14 C15 C16 120 . . ?
C14 C15 C20 107.7(18) . . ?
C16 C15 C20 132.3(18) . . ?
C17 C16 C15 120 . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C18 C17 C16 120 . . ?
C18 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
C21 C18 C19 117(2) . . ?
C21 C18 C17 121(2) . . ?
C19 C18 C17 120 . . ?
C18 C19 C14 120 . . ?
C18 C19 H19 120 . . ?
C14 C19 H19 120 . . ?
C28 C20 C15 125(2) . . ?
C28 C20 C11 125(3) . . ?
C15 C20 C11 110(2) . . ?
C18 C21 C22 158(3) . . ?
C21 C22 C23 162(3) . . ?
C24 C23 C27 120 . . ?
C24 C23 C22 122(2) . . ?
C27 C23 C22 117(2) . . ?
C25 C24 C23 120 . . ?
C25 C24 H24 120 . . ?
C23 C24 H24 120 . . ?
C24 C25 N4 120 . . ?
C24 C25 H25 120 . . ?
N4 C25 H25 120 . . ?
C26 N4 C25 120 . . ?
C26 N4 Pd2 123.5(17) . . ?
C25 N4 Pd2 116.5(17) . . ?
N4 C26 C27 120 . . ?
N4 C26 H26 120 . . ?
C27 C26 H26 120 . . ?
C26 C27 C23 120 . . ?
C26 C27 H27 120 . . ?
C23 C27 H27 120 . . ?
C20 C28 S5 129.4(18) . . ?
C20 C28 S6 123.4(18) . . ?
S5 C28 S6 107.1(10) . . ?
C30 C29 S5 120(2) . . ?
C30 C29 S7 129(2) . . ?
S5 C29 S7 109.0(14) . . ?
C29 C30 S8 128(2) . . ?
C29 C30 S6 115(2) . . ?
S8 C30 S6 115.6(13) . . ?
C32 C31 S7 111(2) . . ?
C33 C32 C31 120(3) . . ?
N2 C43 C44 121.5(18) . . ?
N2 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C43 C44 C45 119.9(19) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C48 119(2) . . ?
C44 C45 C46 117(2) . . ?
C48 C45 C46 123(2) . . ?
C47 C46 C45 117(2) . . ?
C47 C46 H46 121.4 . . ?
C45 C46 H46 121.4 . . ?
N2 C47 C46 123.2(18) . . ?
N2 C47 H47 118.4 . . ?
C46 C47 H47 118.4 . . ?
C49 C48 C45 174(3) . . ?
C48 C49 C50 171(3) . . ?
C51 C50 C55 130(2) . . ?
C51 C50 C49 129(3) . . ?
C55 C50 C49 101(3) . . ?
C52 C51 C50 117(3) . . ?
C52 C51 H51 121.7 . . ?
C50 C51 H51 121.7 . . ?
C51 C52 C53 120(3) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C54 129(2) . . ?
C52 C53 C56 132(3) . . ?
C54 C53 C56 97(2) . . ?
C58 C54 C53 118(2) . . ?
C58 C54 C55 132(3) . . ?
C53 C54 C55 110(2) . . ?
C54 C55 C50 114(2) . . ?
C54 C55 H55 123.1 . . ?
C50 C55 H55 123.1 . . ?
C57 C56 C70 132.2(17) . . ?
C57 C56 C53 108(3) . . ?
C70 C56 C53 120(3) . . ?
C62 C57 C56 125(3) . . ?
C62 C57 C58 127(3) . . ?
C56 C57 C58 108(2) . . ?
C59 C58 C54 142(3) . . ?
C59 C58 C57 109(2) . . ?
C54 C58 C57 108(3) . . ?
C58 C59 C60 139(3) . . ?
C58 C59 H59 110.7 . . ?
C60 C59 H59 110.7 . . ?
C63 C60 C59 136(2) . . ?
C63 C60 C61 122(2) . . ?
C59 C60 C61 102.8(19) . . ?
C62 C61 C60 125(2) . . ?
C62 C61 H61 117.3 . . ?
C60 C61 H61 117.3 . . ?
C61 C62 C57 116(2) . . ?
C61 C62 H62 122 . . ?
C57 C62 H62 122 . . ?
C64 C63 C60 173(3) . . ?
C63 C64 C65 178(5) . . ?
C66 C65 C69 120 . . ?
C66 C65 C64 121(3) . . ?
C69 C65 C64 119(3) . . ?
C65 C66 C67 120 . . ?
C65 C66 H66 120 . . ?
C67 C66 H66 120 . . ?
C66 C67 N3 120 . . ?
C66 C67 H67 120 . . ?
N3 C67 H67 120 . . ?
C67 N3 C68 120 . . ?
C67 N3 Pd2 115.0(14) . . ?
C68 N3 Pd2 125.0(14) . . ?
N3 C68 C69 120 . . ?
N3 C68 H68 120 . . ?
C69 C68 H68 120 . . ?
C68 C69 C65 120 . . ?
C68 C69 H69 120 . . ?
C65 C69 H69 120 . . ?
C56 C70 S2 122.1(15) . . ?
C56 C70 S1 125.7(15) . . ?
S2 C70 S1 112.2(10) . . ?
C72 C71 S3 129.1(18) . . ?
C72 C71 S1 116.2(16) . . ?
S3 C71 S1 114.4(13) . . ?
C71 C72 S4 125.5(18) . . ?
C71 C72 S2 115.1(15) . . ?
S4 C72 S2 119.0(11) . . ?
C80 C79 S4 109.5(19) . . ?
C80 C79 H79A 109.8 . . ?
S4 C79 H79A 109.8 . . ?
C80 C79 H79B 109.8 . . ?
S4 C79 H79B 109.8 . . ?
H79A C79 H79B 108.2 . . ?
C81 C80 C79 107(3) . . ?
C81 C80 H80A 110.4 . . ?
C79 C80 H80A 110.4 . . ?
C81 C80 H80B 110.4 . . ?
C79 C80 H80B 110.4 . . ?
H80A C80 H80B 108.6 . . ?
C80 C81 C82 121(3) . . ?
C80 C81 H81A 107.2 . . ?
C82 C81 H81A 107.2 . . ?
C80 C81 H81B 107.2 . . ?
C82 C81 H81B 107.2 . . ?
H81A C81 H81B 106.8 . . ?
C83 C82 C81 131(3) . . ?
C83 C82 H82A 104.5 . . ?
C81 C82 H82A 104.5 . . ?
C83 C82 H82B 104.5 . . ?
C81 C82 H82B 104.5 . . ?
H82A C82 H82B 105.6 . . ?
C84 C83 C82 110(3) . . ?
C84 C83 H83A 109.7 . . ?
C82 C83 H83A 109.7 . . ?
C84 C83 H83B 109.7 . . ?
C82 C83 H83B 109.7 . . ?
H83A C83 H83B 108.2 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C90 116(2) . . ?
C86 C85 P1 121.0(17) . . ?
C90 C85 P1 122.0(16) . . ?
C85 C86 C87 130(2) . . ?
C85 C86 H86 114.8 . . ?
C87 C86 H86 114.8 . . ?
C86 C87 C88 111(2) . . ?
C86 C87 H87 124.4 . . ?
C88 C87 H87 124.4 . . ?
C89 C88 C87 113(2) . . ?
C89 C88 H88 123.3 . . ?
C87 C88 H88 123.3 . . ?
C88 C89 C90 130(3) . . ?
C88 C89 H89 114.8 . . ?
C90 C89 H89 114.8 . . ?
C85 C90 C89 117(2) . . ?
C85 C90 H90 121.3 . . ?
C89 C90 H90 121.3 . . ?
C92 C91 C96 120 . . ?
C92 C91 P1 115.9(11) . . ?
C96 C91 P1 124.1(11) . . ?
C93 C92 C91 120 . . ?
C93 C92 H92 120 . . ?
C91 C92 H92 120 . . ?
C94 C93 C92 120 . . ?
C94 C93 H93 120 . . ?
C92 C93 H93 120 . . ?
C95 C94 C93 120 . . ?
C95 C94 H94 120 . . ?
C93 C94 H94 120 . . ?
C94 C95 C96 120 . . ?
C94 C95 H95 120 . . ?
C96 C95 H95 120 . . ?
C95 C96 C91 120 . . ?
C95 C96 H96 120 . . ?
C91 C96 H96 120 . . ?
C98 C97 C102 124.5(19) . . ?
C98 C97 P2 117.7(14) . . ?
C102 C97 P2 117.8(15) . . ?
C97 C98 C99 121.5(19) . . ?
C97 C98 H98 119.3 . . ?
C99 C98 H98 119.3 . . ?
C98 C99 C100 119(2) . . ?
C98 C99 H99 120.6 . . ?
C100 C99 H99 120.6 . . ?
C99 C100 C101 119(2) . . ?
C99 C100 H100 120.4 . . ?
C101 C100 H100 120.4 . . ?
C102 C101 C100 118(2) . . ?
C102 C101 H101 121.1 . . ?
C100 C101 H101 121.1 . . ?
C97 C102 C101 117(2) . . ?
C97 C102 H102 121.4 . . ?
C101 C102 H102 121.4 . . ?
C104 C103 C108 120 . . ?
C104 C103 P2 112.5(14) . . ?
C108 C103 P2 127.5(14) . . ?
C105 C104 C103 120 . . ?
C105 C104 H104 120 . . ?
C103 C104 H104 120 . . ?
C104 C105 C106 120 . . ?
C104 C105 H105 120 . . ?
C106 C105 H105 120 . . ?
C107 C106 C105 120 . . ?
C107 C106 H106 120 . . ?
C105 C106 H106 120 . . ?
C108 C107 C106 120 . . ?
C108 C107 H107 120 . . ?
C106 C107 H107 120 . . ?
C107 C108 C103 120 . . ?
C107 C108 H108 120 . . ?
C103 C108 H108 120 . . ?
C113 C109 C110 107.8(13) . . ?
C113 C109 P1 125.7(17) . . ?
C110 C109 P1 126.3(13) . . ?
C113 C109 Fe1 73.0(10) . . ?
C110 C109 Fe1 70.4(10) . . ?
P1 C109 Fe1 118.9(9) . . ?
C111 C110 C109 110.2(15) . . ?
C111 C110 Fe1 74.0(10) . . ?
C109 C110 Fe1 68.2(10) . . ?
C111 C110 H110 124.9 . . ?
C109 C110 H110 124.9 . . ?
Fe1 C110 H110 124.4 . . ?
C110 C111 C112 105.3(14) . . ?
C110 C111 Fe1 66.6(9) . . ?
C112 C111 Fe1 67.6(11) . . ?
C110 C111 H111 127.3 . . ?
C112 C111 H111 127.3 . . ?
Fe1 C111 H111 129.8 . . ?
C111 C112 C113 106.4(15) . . ?
C111 C112 Fe1 72.7(9) . . ?
C113 C112 Fe1 68.7(9) . . ?
C111 C112 H112 126.8 . . ?
C113 C112 H112 126.8 . . ?
Fe1 C112 H112 123.5 . . ?
C109 C113 C112 110.1(17) . . ?
C109 C113 Fe1 69.3(11) . . ?
C112 C113 Fe1 69.7(10) . . ?
C109 C113 H113 125 . . ?
C112 C113 H113 125 . . ?
Fe1 C113 H113 127.7 . . ?
C115 C114 C118 106.4(15) . . ?
C115 C114 P2 122.2(16) . . ?
C118 C114 P2 131.0(17) . . ?
C115 C114 Fe1 74.4(12) . . ?
C118 C114 Fe1 72.6(9) . . ?
P2 C114 Fe1 123.7(12) . . ?
C114 C115 C116 108.6(19) . . ?
C114 C115 Fe1 63.8(12) . . ?
C116 C115 Fe1 68.5(12) . . ?
C114 C115 H115 125.7 . . ?
C116 C115 H115 125.7 . . ?
Fe1 C115 H115 133.8 . . ?
C115 C116 C117 104(2) . . ?
C115 C116 Fe1 69.9(13) . . ?
C117 C116 Fe1 68.2(15) . . ?
C115 C116 H116 128.2 . . ?
C117 C116 H116 128.2 . . ?
Fe1 C116 H116 125.4 . . ?
C118 C117 C116 111(2) . . ?
C118 C117 Fe1 71.0(11) . . ?
C116 C117 Fe1 69.8(17) . . ?
C118 C117 H117 124.3 . . ?
C116 C117 H117 124.3 . . ?
Fe1 C117 H117 126.6 . . ?
C117 C118 C114 108.3(19) . . ?
C117 C118 Fe1 70.2(13) . . ?
C114 C118 Fe1 64.4(10) . . ?
C117 C118 H118 125.8 . . ?
C114 C118 H118 125.8 . . ?
Fe1 C118 H118 131.2 . . ?
C120 C119 C124 120 . . ?
C120 C119 P3 130(5) . . ?
C124 C119 P3 109(5) . . ?
C121 C120 C119 120 . . ?
C121 C120 H120 120 . . ?
C119 C120 H120 120 . . ?
C120 C121 C122 120 . . ?
C120 C121 H121 120 . . ?
C122 C121 H121 120 . . ?
C123 C122 C121 120 . . ?
C123 C122 H122 120 . . ?
C121 C122 H122 120 . . ?
C124 C123 C122 120 . . ?
C124 C123 H123 120 . . ?
C122 C123 H123 120 . . ?
C123 C124 C119 120 . . ?
C123 C124 H124 120 . . ?
C119 C124 H124 120 . . ?
C126 C125 C130 120 . . ?
C126 C125 P3 113(3) . . ?
C130 C125 P3 124(3) . . ?
C125 C126 C127 120 . . ?
C125 C126 H126 120 . . ?
C127 C126 H126 120 . . ?
C128 C127 C126 120 . . ?
C128 C127 H127 120 . . ?
C126 C127 H127 120 . . ?
C127 C128 C129 120 . . ?
C127 C128 H128 120 . . ?
C129 C128 H128 120 . . ?
C130 C129 C128 120 . . ?
C130 C129 H129 120 . . ?
C128 C129 H129 120 . . ?
C129 C130 C125 120 . . ?
C129 C130 H130 120 . . ?
C125 C130 H130 120 . . ?
C132 C131 C136 120 . . ?
C132 C131 P4 112(7) . . ?
C136 C131 P4 126(7) . . ?
C131 C132 C133 120 . . ?
C131 C132 H132 120 . . ?
C133 C132 H132 120 . . ?
C132 C133 C134 120 . . ?
C132 C133 H133 120 . . ?
C134 C133 H133 120 . . ?
C135 C134 C133 120 . . ?
C135 C134 H134 120 . . ?
C133 C134 H134 120 . . ?
C134 C135 C136 120 . . ?
C134 C135 H135 120 . . ?
C136 C135 H135 120 . . ?
C135 C136 C131 120 . . ?
C135 C136 H136 120 . . ?
C131 C136 H136 120 . . ?
C138 C137 C142 120 . . ?
C138 C137 P4 160(3) . . ?
C142 C137 P4 80(3) . . ?
C139 C138 C137 120 . . ?
C139 C138 H138 120 . . ?
C137 C138 H138 120 . . ?
C138 C139 C140 120 . . ?
C138 C139 H139 120 . . ?
C140 C139 H139 120 . . ?
C141 C140 C139 120 . . ?
C141 C140 H140 120 . . ?
C139 C140 H140 120 . . ?
C140 C141 C142 120 . . ?
C140 C141 H141 120 . . ?
C142 C141 H141 120 . . ?
C141 C142 C137 120 . . ?
C141 C142 H142 120 . . ?
C137 C142 H142 120 . . ?
C144 C143 C147 108 . . ?
C144 C143 P3 132(4) . . ?
C147 C143 P3 120(4) . . ?
C144 C143 Fe2 71.0(13) . . ?
C147 C143 Fe2 64.0(10) . . ?
P3 C143 Fe2 135(2) . . ?
C143 C144 C145 108 . . ?
C143 C144 Fe2 68.6(14) . . ?
C145 C144 Fe2 65.3(12) . . ?
C143 C144 H144 126 . . ?
C145 C144 H144 126 . . ?
Fe2 C144 H144 131.8 . . ?
C146 C145 C144 108 . . ?
C146 C145 Fe2 64.2(11) . . ?
C144 C145 Fe2 73.6(12) . . ?
C146 C145 H145 126 . . ?
C144 C145 H145 126 . . ?
Fe2 C145 H145 127.6 . . ?
C145 C146 C147 108 . . ?
C145 C146 Fe2 72.2(13) . . ?
C147 C146 Fe2 69.8(15) . . ?
C145 C146 H146 126 . . ?
C147 C146 H146 126 . . ?
Fe2 C146 H146 123.7 . . ?
C143 C147 C146 108 . . ?
C143 C147 Fe2 74.0(11) . . ?
C146 C147 Fe2 65.9(13) . . ?
C143 C147 H147 126 . . ?
C146 C147 H147 126 . . ?
Fe2 C147 H147 125.6 . . ?
C152 C148 C149 108 . . ?
C152 C148 Fe2 78.5(9) . . ?
C149 C148 Fe2 69.1(10) . . ?
C152 C148 P4 133(4) . . ?
C149 C148 P4 119(4) . . ?
Fe2 C148 P4 119.2(16) . . ?
C148 C149 C150 108 . . ?
C148 C149 Fe2 62.5(13) . . ?
C150 C149 Fe2 81.3(14) . . ?
C148 C149 H149 126 . . ?
C150 C149 H149 126 . . ?
Fe2 C149 H149 121.4 . . ?
C149 C150 C151 108 . . ?
C149 C150 Fe2 56.8(9) . . ?
C151 C150 Fe2 74.9(6) . . ?
C149 C150 H150 126 . . ?
C151 C150 H150 126 . . ?
Fe2 C150 H150 133.5 . . ?
C152 C151 C150 108 . . ?
C152 C151 Fe2 61.6(11) . . ?
C150 C151 Fe2 66.7(6) . . ?
C152 C151 H151 126 . . ?
C150 C151 H151 126 . . ?
Fe2 C151 H151 137.8 . . ?
C148 C152 C151 108 . . ?
C148 C152 Fe2 56.8(10) . . ?
C151 C152 Fe2 79.2(13) . . ?
C148 C152 H152 126 . . ?
C151 C152 H152 126 . . ?
Fe2 C152 H152 128.7 . . ?
N5 C153 C154 128(2) . . ?
N5 C153 H153 115.9 . . ?
C154 C153 H153 115.9 . . ?
C155 C154 C153 116(2) . . ?
C155 C154 H154 122.1 . . ?
C153 C154 H154 122.1 . . ?
C154 C155 C156 118.7(19) . . ?
C154 C155 C158 123(3) . . ?
C156 C155 C158 118(3) . . ?
C157 C156 C155 116(2) . . ?
C157 C156 H156 122 . . ?
C155 C156 H156 122 . . ?
N5 C157 C156 124.4(16) . . ?
N5 C157 H157 117.8 . . ?
C156 C157 H157 117.8 . . ?
C159 C158 C155 175(2) . . ?
C158 C159 C160 173(3) . . ?
C165 C160 C161 120.7(19) . . ?
C165 C160 C159 124(2) . . ?
C161 C160 C159 115.6(19) . . ?
C160 C161 C162 120.4(17) . . ?
C160 C161 H161 119.8 . . ?
C162 C161 H161 119.8 . . ?
C161 C162 C163 121.3(19) . . ?
C161 C162 C168 133.4(18) . . ?
C163 C162 C168 105.3(18) . . ?
C164 C163 C166 136.6(17) . . ?
C164 C163 C162 112.8(19) . . ?
C166 C163 C162 110.4(19) . . ?
C163 C164 C165 120.2(17) . . ?
C163 C164 H164 119.9 . . ?
C165 C164 H164 119.9 . . ?
C160 C165 C164 124.4(18) . . ?
C160 C165 H165 117.8 . . ?
C164 C165 H165 117.8 . . ?
C180 C166 C163 121.2(18) . . ?
C180 C166 C167 133.7(19) . . ?
C163 C166 C167 104.7(16) . . ?
C168 C167 C166 112.9(19) . . ?
C168 C167 C172 113.8(19) . . ?
C166 C167 C172 133.1(19) . . ?
C169 C168 C167 123(2) . . ?
C169 C168 C162 132(2) . . ?
C167 C168 C162 105.9(17) . . ?
C168 C169 C170 121(3) . . ?
C168 C169 H169 119.6 . . ?
C170 C169 H169 119.6 . . ?
C173 C170 C171 128(3) . . ?
C173 C170 C169 113(3) . . ?
C171 C170 C169 116(2) . . ?
C172 C171 C170 126(3) . . ?
C172 C171 H171 116.8 . . ?
C170 C171 H171 116.8 . . ?
C171 C172 C167 121(2) . . ?
C171 C172 H172 119.6 . . ?
C167 C172 H172 119.6 . . ?
C174 C173 C170 166(4) . . ?
C173 C174 C175 164(4) . . ?
C179 C175 C176 126(3) . . ?
C179 C175 C174 113(3) . . ?
C176 C175 C174 121(3) . . ?
C177 C176 C175 113(3) . . ?
C177 C176 H176 123.3 . . ?
C175 C176 H176 123.3 . . ?
C176 C177 N7 124(2) . . ?
C176 C177 H177 117.8 . . ?
N7 C177 H177 117.8 . . ?
N7 C178 C179 136(3) . . ?
N7 C178 H178 112.2 . . ?
C179 C178 H178 112.2 . . ?
C175 C179 C178 102(3) . . ?
C175 C179 H179 128.8 . . ?
C178 C179 H179 128.8 . . ?
C166 C180 S13 130.2(15) . . ?
C166 C180 S14 118.8(14) . . ?
S13 C180 S14 110.9(10) . . ?
C182 C181 S15 130.5(19) . . ?
C182 C181 S13 111.9(14) . . ?
S15 C181 S13 117.5(14) . . ?
C181 C182 S14 125.5(19) . . ?
C181 C182 S16 121.4(15) . . ?
S14 C182 S16 112.7(15) . . ?
C184 C183 S15 111(2) . . ?
C184 C183 H18A 109.3 . . ?
S15 C183 H18A 109.3 . . ?
C184 C183 H18B 109.3 . . ?
S15 C183 H18B 109.3 . . ?
H18A C183 H18B 108 . . ?
C185 C184 C183 108(3) . . ?
C185 C184 H18C 110 . . ?
C183 C184 H18C 110 . . ?
C185 C184 H18D 110 . . ?
C183 C184 H18D 110 . . ?
H18C C184 H18D 108.4 . . ?
C184 C185 C186 116(3) . . ?
C184 C185 H18E 108.3 . . ?
C186 C185 H18E 108.3 . . ?
C184 C185 H18F 108.3 . . ?
C186 C185 H18F 108.3 . . ?
H18E C185 H18F 107.4 . . ?
C185 C186 C187 123(4) . . ?
C185 C186 H18G 106.5 . . ?
C187 C186 H18G 106.5 . . ?
C185 C186 H18H 106.5 . . ?
C187 C186 H18H 106.5 . . ?
H18G C186 H18H 106.5 . . ?
C188 C187 C186 103(3) . . ?
C188 C187 H18I 111.3 . . ?
C186 C187 H18I 111.3 . . ?
C188 C187 H18J 111.3 . . ?
C186 C187 H18J 111.3 . . ?
H18I C187 H18J 109.2 . . ?
C187 C188 H18K 109.5 . . ?
C187 C188 H18L 109.5 . . ?
H18K C188 H18L 109.5 . . ?
C187 C188 H18M 109.5 . . ?
H18K C188 H18M 109.5 . . ?
H18L C188 H18M 109.5 . . ?
N6 C195 C196 126.7(17) . . ?
N6 C195 H195 116.7 . . ?
C196 C195 H195 116.7 . . ?
C197 C196 C195 116(2) . . ?
C197 C196 H196 121.9 . . ?
C195 C196 H196 121.9 . . ?
C196 C197 C200 131(3) . . ?
C196 C197 C198 123(2) . . ?
C200 C197 C198 105(3) . . ?
C199 C198 C197 120(3) . . ?
C199 C198 H198 120 . . ?
C197 C198 H198 120 . . ?
C198 C199 N6 123(3) . . ?
C198 C199 H199 118.6 . . ?
N6 C199 H199 118.6 . . ?
C201 C200 C197 174(4) . . ?
C200 C201 C202 171(3) . . ?
C207 C202 C203 130(3) . . ?
C207 C202 C201 120(3) . . ?
C203 C202 C201 110(3) . . ?
C204 C203 C202 110(3) . . ?
C204 C203 H203 125 . . ?
C202 C203 H203 125 . . ?
C203 C204 C210 137(3) . . ?
C203 C204 C205 127(2) . . ?
C210 C204 C205 96(3) . . ?
C206 C205 C208 138(4) . . ?
C206 C205 C204 111(2) . . ?
C208 C205 C204 111(3) . . ?
C205 C206 C207 123(3) . . ?
C205 C206 H206 118.4 . . ?
C207 C206 H206 118.4 . . ?
C206 C207 C202 118(3) . . ?
C206 C207 H207 120.9 . . ?
C202 C207 H207 120.9 . . ?
C222 C208 C205 127(4) . . ?
C222 C208 C209 117(4) . . ?
C205 C208 C209 114(3) . . ?
C214 C209 C208 136(3) . . ?
C214 C209 C210 125(3) . . ?
C208 C209 C210 98(3) . . ?
C204 C210 C211 134(3) . . ?
C204 C210 C209 119(3) . . ?
C211 C210 C209 107(3) . . ?
C212 C211 C210 125(3) . . ?
C212 C211 H211 117.5 . . ?
C210 C211 H211 117.5 . . ?
C213 C212 C211 126(3) . . ?
C213 C212 C215 122(3) . . ?
C211 C212 C215 111(4) . . ?
C212 C213 C214 118(3) . . ?
C212 C213 H213 121 . . ?
C214 C213 H213 121 . . ?
C209 C214 C213 118(3) . . ?
C209 C214 H214 120.9 . . ?
C213 C214 H214 120.9 . . ?
C216 C215 C212 168(3) . . ?
C215 C216 C217 173(4) . . ?
C218 C217 C221 120 . . ?
C218 C217 C216 121.7(19) . . ?
C221 C217 C216 117.6(19) . . ?
C219 C218 C217 120 . . ?
C219 C218 H218 120 . . ?
C217 C218 H218 120 . . ?
C218 C219 N8 120 . . ?
C218 C219 H219 120 . . ?
N8 C219 H219 120 . . ?
C220 N8 C219 120 . . ?
C220 N8 Pd4 118.9(15) . . ?
C219 N8 Pd4 119.2(14) . . ?
N8 C220 C221 120 . . ?
N8 C220 H220 120 . . ?
C221 C220 H220 120 . . ?
C220 C221 C217 120 . . ?
C220 C221 H221 120 . . ?
C217 C221 H221 120 . . ?
C208 C222 S10 136(3) . . ?
C208 C222 S9 122(2) . . ?
S10 C222 S9 101.4(16) . . ?
C224 C223 S11 148(3) . . ?
C224 C223 S9 101.2(19) . . ?
S11 C223 S9 109.7(13) . . ?
C223 C224 S10 139(2) . . ?
C223 C224 S12 108.0(19) . . ?
S10 C224 S12 113.2(13) . . ?
C232 C231 S12 96.5(19) . . ?
C233 C232 C231 168(5) . . ?
C242 C237 C238 121.8(17) . . ?
C242 C237 P5 122.6(15) . . ?
C238 C237 P5 115.6(15) . . ?
C239 C238 C237 114.5(17) . . ?
C239 C238 H238 122.7 . . ?
C237 C238 H238 122.7 . . ?
C238 C239 C240 118.3(17) . . ?
C238 C239 H239 120.9 . . ?
C240 C239 H239 120.9 . . ?
C241 C240 C239 125(2) . . ?
C241 C240 H240 117.6 . . ?
C239 C240 H240 117.6 . . ?
C242 C241 C240 118(2) . . ?
C242 C241 H241 121.1 . . ?
C240 C241 H241 121.1 . . ?
C241 C242 C237 122(2) . . ?
C241 C242 H242 118.8 . . ?
C237 C242 H242 118.8 . . ?
C248 C243 C244 116.9(14) . . ?
C248 C243 P5 126.9(15) . . ?
C244 C243 P5 116.1(16) . . ?
C243 C244 C245 127(2) . . ?
C243 C244 H244 116.4 . . ?
C245 C244 H244 116.4 . . ?
C246 C245 C244 109.0(19) . . ?
C246 C245 H245 125.5 . . ?
C244 C245 H245 125.5 . . ?
C247 C246 C245 126.2(17) . . ?
C247 C246 H246 116.9 . . ?
C245 C246 H246 116.9 . . ?
C246 C247 C248 121.7(17) . . ?
C246 C247 H247 119.1 . . ?
C248 C247 H247 119.1 . . ?
C247 C248 C243 118.4(16) . . ?
C247 C248 H248 120.8 . . ?
C243 C248 H248 120.8 . . ?
C250 C249 C254 120 . . ?
C250 C249 P6 123.2(10) . . ?
C254 C249 P6 116.8(10) . . ?
C251 C250 C249 120 . . ?
C251 C250 H250 120 . . ?
C249 C250 H250 120 . . ?
C252 C251 C250 120 . . ?
C252 C251 H251 120 . . ?
C250 C251 H251 120 . . ?
C253 C252 C251 120 . . ?
C253 C252 H252 120 . . ?
C251 C252 H252 120 . . ?
C252 C253 C254 120 . . ?
C252 C253 H253 120 . . ?
C254 C253 H253 120 . . ?
C253 C254 C249 120 . . ?
C253 C254 H254 120 . . ?
C249 C254 H254 120 . . ?
C260 C255 C256 119.1(17) . . ?
C260 C255 P6 120.6(17) . . ?
C256 C255 P6 120.3(13) . . ?
C257 C256 C255 121.0(19) . . ?
C257 C256 H256 119.5 . . ?
C255 C256 H256 119.5 . . ?
C258 C257 C256 120(3) . . ?
C258 C257 H257 119.8 . . ?
C256 C257 H257 119.8 . . ?
C257 C258 C259 122(3) . . ?
C257 C258 H258 118.9 . . ?
C259 C258 H258 118.9 . . ?
C260 C259 C258 114(3) . . ?
C260 C259 H259 122.9 . . ?
C258 C259 H259 122.9 . . ?
C255 C260 C259 121(2) . . ?
C255 C260 H260 119.4 . . ?
C259 C260 H260 119.4 . . ?
C262 C261 C265 106.2(16) . . ?
C262 C261 P5 133.4(18) . . ?
C265 C261 P5 120.3(17) . . ?
C262 C261 Fe3 71.2(9) . . ?
C265 C261 Fe3 70.1(7) . . ?
P5 C261 Fe3 121.4(7) . . ?
C263 C262 C261 104(2) . . ?
C263 C262 Fe3 67.9(11) . . ?
C261 C262 Fe3 67.4(8) . . ?
C263 C262 H262 128 . . ?
C261 C262 H262 128 . . ?
Fe3 C262 H262 128.2 . . ?
C262 C263 C264 118(3) . . ?
C262 C263 Fe3 71.6(11) . . ?
C264 C263 Fe3 74.0(16) . . ?
C262 C263 H263 121 . . ?
C264 C263 H263 121 . . ?
Fe3 C263 H263 125 . . ?
C265 C264 C263 96(2) . . ?
C265 C264 Fe3 66.1(13) . . ?
C263 C264 Fe3 63.1(13) . . ?
C265 C264 H264 132.1 . . ?
C263 C264 H264 132.1 . . ?
Fe3 C264 H264 129.8 . . ?
C264 C265 C261 116(2) . . ?
C264 C265 Fe3 74.5(12) . . ?
C261 C265 Fe3 66.7(9) . . ?
C264 C265 H265 122.1 . . ?
C261 C265 H265 122.1 . . ?
Fe3 C265 H265 128.6 . . ?
C267 C266 C270 102.8(18) . . ?
C267 C266 P6 129.5(17) . . ?
C270 C266 P6 127.5(18) . . ?
C267 C266 Fe3 70.0(11) . . ?
C270 C266 Fe3 68.5(9) . . ?
P6 C266 Fe3 121.3(6) . . ?
C266 C267 C268 115(2) . . ?
C266 C267 Fe3 69.2(10) . . ?
C268 C267 Fe3 72.6(11) . . ?
C266 C267 H267 122.3 . . ?
C268 C267 H267 122.3 . . ?
Fe3 C267 H267 127.7 . . ?
C267 C268 C269 101(2) . . ?
C267 C268 Fe3 67.3(10) . . ?
C269 C268 Fe3 67.1(12) . . ?
C267 C268 H268 129.4 . . ?
C269 C268 H268 129.4 . . ?
Fe3 C268 H268 127.6 . . ?
C270 C269 C268 112(2) . . ?
C270 C269 Fe3 68.5(10) . . ?
C268 C269 Fe3 72.9(11) . . ?
C270 C269 H269 124.1 . . ?
C268 C269 H269 124.1 . . ?
Fe3 C269 H269 126.1 . . ?
C269 C270 C266 108.6(19) . . ?
C269 C270 Fe3 70.4(9) . . ?
C266 C270 Fe3 70.1(9) . . ?
C269 C270 H270 125.7 . . ?
C266 C270 H270 125.7 . . ?
Fe3 C270 H270 125.4 . . ?
C272 C271 C276 120 . . ?
C272 C271 P7 127.1(18) . . ?
C276 C271 P7 112.8(18) . . ?
C273 C272 C271 120 . . ?
C273 C272 H272 120 . . ?
C271 C272 H272 120 . . ?
C272 C273 C274 120 . . ?
C272 C273 H273 120 . . ?
C274 C273 H273 120 . . ?
C275 C274 C273 120 . . ?
C275 C274 H274 120 . . ?
C273 C274 H274 120 . . ?
C274 C275 C276 120 . . ?
C274 C275 H275 120 . . ?
C276 C275 H275 120 . . ?
C275 C276 C271 120 . . ?
C275 C276 H276 120 . . ?
C271 C276 H276 120 . . ?
C278 C277 C282 120 . . ?
C278 C277 P7 130(4) . . ?
C282 C277 P7 109(4) . . ?
C277 C278 C279 120 . . ?
C277 C278 H278 120 . . ?
C279 C278 H278 120 . . ?
C278 C279 C280 120 . . ?
C278 C279 H279 120 . . ?
C280 C279 H279 120 . . ?
C281 C280 C279 120 . . ?
C281 C280 H280 120 . . ?
C279 C280 H280 120 . . ?
C280 C281 C282 120 . . ?
C280 C281 H281 120 . . ?
C282 C281 H281 120 . . ?
C281 C282 C277 120 . . ?
C281 C282 H282 120 . . ?
C277 C282 H282 120 . . ?
C284 C283 C288 120 . . ?
C284 C283 P8 118(3) . . ?
C288 C283 P8 122(3) . . ?
C283 C284 C285 120 . . ?
C283 C284 H284 120 . . ?
C285 C284 H284 120 . . ?
C286 C285 C284 120 . . ?
C286 C285 H285 120 . . ?
C284 C285 H285 120 . . ?
C285 C286 C287 120 . . ?
C285 C286 H286 120 . . ?
C287 C286 H286 120 . . ?
C286 C287 C288 120 . . ?
C286 C287 H287 120 . . ?
C288 C287 H287 120 . . ?
C287 C288 C283 120 . . ?
C287 C288 H288 120 . . ?
C283 C288 H288 120 . . ?
C290 C289 C294 120 . . ?
C290 C289 P8 120.8(16) . . ?
C294 C289 P8 118.8(16) . . ?
C289 C290 C291 120 . . ?
C289 C290 H290 120 . . ?
C291 C290 H290 120 . . ?
C292 C291 C290 120 . . ?
C292 C291 H291 120 . . ?
C290 C291 H291 120 . . ?
C291 C292 C293 120 . . ?
C291 C292 H292 120 . . ?
C293 C292 H292 120 . . ?
C294 C293 C292 120 . . ?
C294 C293 H293 120 . . ?
C292 C293 H293 120 . . ?
C293 C294 C289 120 . . ?
C293 C294 H294 120 . . ?
C289 C294 H294 120 . . ?
C296 C295 C299 108 . . ?
C296 C295 P7 129.0(17) . . ?
C299 C295 P7 123.0(17) . . ?
C296 C295 Fe4 70.7(7) . . ?
C299 C295 Fe4 70.0(6) . . ?
P7 C295 Fe4 123.6(9) . . ?
C295 C296 C297 108 . . ?
C295 C296 Fe4 67.4(6) . . ?
C297 C296 Fe4 71.6(5) . . ?
C295 C296 H296 126 . . ?
C297 C296 H296 126 . . ?
Fe4 C296 H296 126.6 . . ?
C298 C297 C296 108 . . ?
C298 C297 Fe4 69.4(6) . . ?
C296 C297 Fe4 67.5(5) . . ?
C298 C297 H297 126 . . ?
C296 C297 H297 126 . . ?
Fe4 C297 H297 128.6 . . ?
C297 C298 C299 108 . . ?
C297 C298 Fe4 70.2(6) . . ?
C299 C298 Fe4 67.1(6) . . ?
C297 C298 H298 126 . . ?
C299 C298 H298 126 . . ?
Fe4 C298 H298 128.2 . . ?
C295 C299 C298 108 . . ?
C295 C299 Fe4 67.9(5) . . ?
C298 C299 Fe4 71.7(6) . . ?
C295 C299 H299 126 . . ?
C298 C299 H299 126 . . ?
Fe4 C299 H299 125.9 . . ?
C301 C300 C304 94.9(12) . . ?
C301 C300 P8 132.7(16) . . ?
C304 C300 P8 132.4(16) . . ?
C301 C300 Fe4 59.0(8) . . ?
C304 C300 Fe4 72.9(9) . . ?
P8 C300 Fe4 126.0(12) . . ?
C300 C301 C302 116.5(8) . . ?
C300 C301 Fe4 76.7(9) . . ?
C302 C301 Fe4 73.7(7) . . ?
C300 C301 H301 121.8 . . ?
C302 C301 H301 121.8 . . ?
Fe4 C301 H301 119 . . ?
C303 C302 C301 108 . . ?
C303 C302 Fe4 79.5(7) . . ?
C301 C302 Fe4 62.9(7) . . ?
C303 C302 H302 126 . . ?
C301 C302 H302 126 . . ?
Fe4 C302 H302 122.8 . . ?
C302 C303 C304 108 . . ?
C302 C303 Fe4 61.5(6) . . ?
C304 C303 Fe4 71.9(6) . . ?
C302 C303 H303 126 . . ?
C304 C303 H303 126 . . ?
Fe4 C303 H303 132 . . ?
C303 C304 C300 112.6(8) . . ?
C303 C304 Fe4 70.9(6) . . ?
C300 C304 Fe4 63.4(9) . . ?
C303 C304 H304 123.7 . . ?
C300 C304 H304 123.7 . . ?
Fe4 C304 H304 134.3 . . ?
C306 C305 N9 126(2) . . ?
C306 C305 H305 116.9 . . ?
N9 C305 H305 116.9 . . ?
C305 C306 C307 119(2) . . ?
C305 C306 H306 120.3 . . ?
C307 C306 H306 120.3 . . ?
C306 C307 C310 125(3) . . ?
C306 C307 C308 115(2) . . ?
C310 C307 C308 119(3) . . ?
C309 C308 C307 112(2) . . ?
C309 C308 H308 124 . . ?
C307 C308 H308 124 . . ?
N9 C309 C308 130.2(19) . . ?
N9 C309 H309 114.9 . . ?
C308 C309 H309 114.9 . . ?
C311 C310 C307 170(3) . . ?
C310 C311 C312 172(3) . . ?
C317 C312 C313 119(2) . . ?
C317 C312 C311 124(2) . . ?
C313 C312 C311 117(3) . . ?
C312 C313 C314 113(2) . . ?
C312 C313 H313 123.5 . . ?
C314 C313 H313 123.5 . . ?
C315 C314 C313 125(2) . . ?
C315 C314 H314 117.6 . . ?
C313 C314 H314 117.6 . . ?
C314 C315 C316 117(3) . . ?
C314 C315 C320 133(3) . . ?
C316 C315 C320 109(2) . . ?
C317 C316 C318 139(2) . . ?
C317 C316 C315 118(3) . . ?
C318 C316 C315 104(2) . . ?
C316 C317 C312 128(2) . . ?
C316 C317 H317 116.2 . . ?
C312 C317 H317 116.2 . . ?
C324 C318 C319 124(2) . . ?
C324 C318 C316 125(2) . . ?
C319 C318 C316 112(2) . . ?
C320 C319 C321 141(2) . . ?
C320 C319 C318 107(2) . . ?
C321 C319 C318 111.4(19) . . ?
C319 C320 C315 108(2) . . ?
C319 C320 C332 131(2) . . ?
C315 C320 C332 121(3) . . ?
C322 C321 C319 124(2) . . ?
C322 C321 H321 118.1 . . ?
C319 C321 H321 118.1 . . ?
C321 C322 C323 122(3) . . ?
C321 C322 H322 118.8 . . ?
C323 C322 H322 118.8 . . ?
C322 C323 C324 121(3) . . ?
C322 C323 C325 115(3) . . ?
C324 C323 C325 124(2) . . ?
C318 C324 C323 117(2) . . ?
C318 C324 H324 121.3 . . ?
C323 C324 H324 121.3 . . ?
C326 C325 C323 169(3) . . ?
C325 C326 C327 172(3) . . ?
C331 C327 C326 126(3) . . ?
C331 C327 C328 114(2) . . ?
C326 C327 C328 120(2) . . ?
C329 C328 C327 118(2) . . ?
C329 C328 H328 121.2 . . ?
C327 C328 H328 121.2 . . ?
N12 C329 C328 119(2) . . ?
N12 C329 H329 120.3 . . ?
C328 C329 H329 120.3 . . ?
N12 C330 C331 125.2(16) . . ?
N12 C330 H330 117.4 . . ?
C331 C330 H330 117.4 . . ?
C327 C331 C330 119(2) . . ?
C327 C331 H331 120.7 . . ?
C330 C331 H331 120.7 . . ?
C320 C332 S21 127(2) . . ?
C320 C332 S22 119.0(19) . . ?
S21 C332 S22 113.2(10) . . ?
C334 C333 S23 121.9(17) . . ?
C334 C333 S21 113.9(16) . . ?
S23 C333 S21 123.7(17) . . ?
C333 C334 S24 127.0(16) . . ?
C333 C334 S22 116.1(15) . . ?
S24 C334 S22 115.6(17) . . ?
S24 C341 C342 118(3) . . ?
C343 C342 C341 132(4) . . ?
C344 C343 C342 162(7) . . ?
C345 C344 C343 157(10) . . ?
N10 C347 C348 115(2) . . ?
N10 C347 H347 122.5 . . ?
C348 C347 H347 122.5 . . ?
C349 C348 C347 126(2) . . ?
C349 C348 H348 117 . . ?
C347 C348 H348 117 . . ?
C348 C349 C350 113(2) . . ?
C348 C349 C352 122(3) . . ?
C350 C349 C352 125(3) . . ?
C351 C350 C349 113(2) . . ?
C351 C350 H350 123.5 . . ?
C349 C350 H350 123.5 . . ?
N10 C351 C350 142(3) . . ?
N10 C351 H351 109.2 . . ?
C350 C351 H351 109.2 . . ?
C353 C352 C349 156(4) . . ?
C352 C353 C354 163(4) . . ?
C355 C354 C359 120 . . ?
C355 C354 C353 111(2) . . ?
C359 C354 C353 128(2) . . ?
C354 C355 C356 120 . . ?
C354 C355 H355 120 . . ?
C356 C355 H355 120 . . ?
C357 C356 C355 120 . . ?
C357 C356 H356 120 . . ?
C355 C356 H356 120 . . ?
C356 C357 C358 120 . . ?
C356 C357 C366 143(2) . . ?
C358 C357 C366 96(2) . . ?
C360 C358 C359 111(2) . . ?
C360 C358 C357 129(2) . . ?
C359 C358 C357 120 . . ?
C360 C358 C361 45.7(10) . . ?
C359 C358 C361 156.1(14) . . ?
C357 C358 C361 83.7(14) . . ?
C358 C359 C354 120 . . ?
C358 C359 H359 120 . . ?
C354 C359 H359 120 . . ?
C358 C360 C361 91(2) . . ?
C358 C360 C365 149(2) . . ?
C361 C360 C365 120 . . ?
C362 C361 C360 120 . . ?
C362 C361 C366 118(2) . . ?
C360 C361 C366 122(2) . . ?
C362 C361 C358 162.9(15) . . ?
C360 C361 C358 42.9(15) . . ?
C366 C361 C358 78.9(13) . . ?
C374 C366 C361 133(3) . . ?
C374 C366 C357 125(3) . . ?
C361 C366 C357 101(2) . . ?
C363 C362 C361 120 . . ?
C363 C362 H362 120 . . ?
C361 C362 H362 120 . . ?
C364 C363 C362 120 . . ?
C364 C363 H363 120 . . ?
C362 C363 H363 120 . . ?
C367 C364 C363 128(3) . . ?
C367 C364 C365 112(3) . . ?
C363 C364 C365 120 . . ?
C364 C365 C360 120 . . ?
C364 C365 H365 120 . . ?
C360 C365 H365 120 . . ?
C364 C367 C368 176(3) . . ?
C367 C368 C369 176(3) . . ?
C370 C369 C373 120 . . ?
C370 C369 C368 114(2) . . ?
C373 C369 C368 126(2) . . ?
C369 C370 C371 120 . . ?
C369 C370 H370 120 . . ?
C371 C370 H370 120 . . ?
N11 C371 C370 120 . . ?
N11 C371 H371 120 . . ?
C370 C371 H371 120 . . ?
C371 N11 C372 120 . . ?
C371 N11 Pd6 119.9(13) . . ?
C372 N11 Pd6 119.9(13) . . ?
C373 C372 N11 120 . . ?
C373 C372 H372 120 . . ?
N11 C372 H372 120 . . ?
C372 C373 C369 120 . . ?
C372 C373 H373 120 . . ?
C369 C373 H373 120 . . ?
C366 C374 S17 124(3) . . ?
C366 C374 S18 125(3) . . ?
S17 C374 S18 109.9(16) . . ?
C376 C375 S17 125(3) . . ?
C376 C375 S19 119(3) . . ?
S17 C375 S19 117(2) . . ?
C375 C376 S20 131(3) . . ?
C375 C376 S18 110(3) . . ?
S20 C376 S18 115(2) . . ?
C384 C383 S20 98.1(18) . . ?
C390 C389 C394 120 . . ?
C390 C389 P9 110.1(17) . . ?
C394 C389 P9 129.9(17) . . ?
C389 C390 C391 120 . . ?
C389 C390 H390 120 . . ?
C391 C390 H390 120 . . ?
C392 C391 C390 120 . . ?
C392 C391 H391 120 . . ?
C390 C391 H391 120 . . ?
C391 C392 C393 120 . . ?
C391 C392 H392 120 . . ?
C393 C392 H392 120 . . ?
C394 C393 C392 120 . . ?
C394 C393 H393 120 . . ?
C392 C393 H393 120 . . ?
C393 C394 C389 120 . . ?
C393 C394 H394 120 . . ?
C389 C394 H394 120 . . ?
C396 C395 C400 120 . . ?
C396 C395 P9 120.4(18) . . ?
C400 C395 P9 119.6(18) . . ?
C397 C396 C395 120 . . ?
C397 C396 H396 120 . . ?
C395 C396 H396 120 . . ?
C396 C397 C398 120 . . ?
C396 C397 H397 120 . . ?
C398 C397 H397 120 . . ?
C399 C398 C397 120 . . ?
C399 C398 H398 120 . . ?
C397 C398 H398 120 . . ?
C398 C399 C400 120 . . ?
C398 C399 H399 120 . . ?
C400 C399 H399 120 . . ?
C399 C400 C395 120 . . ?
C399 C400 H400 120 . . ?
C395 C400 H400 120 . . ?
C402 C401 C406 120 . . ?
C402 C401 P10 119(2) . . ?
C406 C401 P10 121(2) . . ?
C403 C402 C401 120 . . ?
C403 C402 H402 120 . . ?
C401 C402 H402 120 . . ?
C404 C403 C402 120 . . ?
C404 C403 H403 120 . . ?
C402 C403 H403 120 . . ?
C405 C404 C403 120 . . ?
C405 C404 H404 120 . . ?
C403 C404 H404 120 . . ?
C404 C405 C406 120 . . ?
C404 C405 H405 120 . . ?
C406 C405 H405 120 . . ?
C405 C406 C401 120 . . ?
C405 C406 H406 120 . . ?
C401 C406 H406 120 . . ?
C408 C407 C412 120 . . ?
C408 C407 P10 128(2) . . ?
C412 C407 P10 112(2) . . ?
C407 C408 C409 120 . . ?
C407 C408 H408 120 . . ?
C409 C408 H408 120 . . ?
C410 C409 C408 120 . . ?
C410 C409 H409 120 . . ?
C408 C409 H409 120 . . ?
C409 C410 C411 120 . . ?
C409 C410 H410 120 . . ?
C411 C410 H410 120 . . ?
C412 C411 C410 120 . . ?
C412 C411 H411 120 . . ?
C410 C411 H411 120 . . ?
C411 C412 C407 120 . . ?
C411 C412 H412 120 . . ?
C407 C412 H412 120 . . ?
C417 C413 C414 108 . . ?
C417 C413 P9 131.3(18) . . ?
C414 C413 P9 115.0(18) . . ?
C417 C413 Fe5 72.8(9) . . ?
C414 C413 Fe5 62.2(10) . . ?
P9 C413 Fe5 108.2(14) . . ?
C415 C414 C413 108 . . ?
C415 C414 Fe5 64.5(10) . . ?
C413 C414 Fe5 79.1(11) . . ?
C415 C414 H414 126 . . ?
C413 C414 H414 126 . . ?
Fe5 C414 H414 121.8 . . ?
C414 C415 C416 108 . . ?
C414 C415 Fe5 72.9(9) . . ?
C416 C415 Fe5 75.5(11) . . ?
C414 C415 H415 126 . . ?
C416 C415 H415 126 . . ?
Fe5 C415 H415 117.6 . . ?
C417 C416 C415 108 . . ?
C417 C416 Fe5 78.5(10) . . ?
C415 C416 Fe5 62.7(10) . . ?
C417 C416 H416 126 . . ?
C415 C416 H416 126 . . ?
Fe5 C416 H416 124 . . ?
C413 C417 C416 108 . . ?
C413 C417 Fe5 70.3(8) . . ?
C416 C417 Fe5 63.5(9) . . ?
C413 C417 H417 126 . . ?
C416 C417 H417 126 . . ?
Fe5 C417 H417 131.8 . . ?
C422 C418 C419 108 . . ?
C422 C418 P10 130.3(16) . . ?
C419 C418 P10 121.6(16) . . ?
C422 C418 Fe5 70.0(10) . . ?
C419 C418 Fe5 69.1(11) . . ?
P10 C418 Fe5 122.6(13) . . ?
C420 C419 C418 108 . . ?
C420 C419 Fe5 69.1(10) . . ?
C418 C419 Fe5 70.8(11) . . ?
C420 C419 H419 126 . . ?
C418 C419 H419 126 . . ?
Fe5 C419 H419 125.6 . . ?
C419 C420 C421 108 . . ?
C419 C420 Fe5 70.3(9) . . ?
C421 C420 Fe5 70.2(10) . . ?
C419 C420 H420 126 . . ?
C421 C420 H420 126 . . ?
Fe5 C420 H420 125 . . ?
C422 C421 C420 108 . . ?
C422 C421 Fe5 70.8(11) . . ?
C420 C421 Fe5 69.2(11) . . ?
C422 C421 H421 126 . . ?
C420 C421 H421 126 . . ?
Fe5 C421 H421 125.5 . . ?
C418 C422 C421 108 . . ?
C418 C422 Fe5 70.1(9) . . ?
C421 C422 Fe5 69.0(10) . . ?
C418 C422 H422 126 . . ?
C421 C422 H422 126 . . ?
Fe5 C422 H422 126.4 . . ?
C424 C423 C428 120 . . ?
C424 C423 P11 121.3(15) . . ?
C428 C423 P11 117.7(15) . . ?
C425 C424 C423 120 . . ?
C425 C424 H424 120 . . ?
C423 C424 H424 120 . . ?
C424 C425 C426 120 . . ?
C424 C425 H425 120 . . ?
C426 C425 H425 120 . . ?
C427 C426 C425 120 . . ?
C427 C426 H426 120 . . ?
C425 C426 H426 120 . . ?
C428 C427 C426 120 . . ?
C428 C427 H427 120 . . ?
C426 C427 H427 120 . . ?
C427 C428 C423 120 . . ?
C427 C428 H428 120 . . ?
C423 C428 H428 120 . . ?
C430 C429 C434 120 . . ?
C430 C429 P11 123(2) . . ?
C434 C429 P11 117(2) . . ?
C431 C430 C429 120 . . ?
C431 C430 H430 120 . . ?
C429 C430 H430 120 . . ?
C430 C431 C432 120 . . ?
C430 C431 H431 120 . . ?
C432 C431 H431 120 . . ?
C433 C432 C431 120 . . ?
C433 C432 H432 120 . . ?
C431 C432 H432 120 . . ?
C432 C433 C434 120 . . ?
C432 C433 H433 120 . . ?
C434 C433 H433 120 . . ?
C433 C434 C429 120 . . ?
C433 C434 H434 120 . . ?
C429 C434 H434 120 . . ?
C436 C435 C440 120 . . ?
C436 C435 P12 125.3(10) . . ?
C440 C435 P12 114.4(10) . . ?
C437 C436 C435 120 . . ?
C437 C436 H436 120 . . ?
C435 C436 H436 120 . . ?
C436 C437 C438 120 . . ?
C436 C437 H437 120 . . ?
C438 C437 H437 120 . . ?
C439 C438 C437 120 . . ?
C439 C438 H438 120 . . ?
C437 C438 H438 120 . . ?
C440 C439 C438 120 . . ?
C440 C439 H439 120 . . ?
C438 C439 H439 120 . . ?
C439 C440 C435 120 . . ?
C439 C440 H440 120 . . ?
C435 C440 H440 120 . . ?
C442 C441 C446 120 . . ?
C442 C441 P12 122.8(12) . . ?
C446 C441 P12 116.9(12) . . ?
C441 C442 C443 120 . . ?
C441 C442 H442 120 . . ?
C443 C442 H442 120 . . ?
C442 C443 C444 120 . . ?
C442 C443 H443 120 . . ?
C444 C443 H443 120 . . ?
C445 C444 C443 120 . . ?
C445 C444 H444 120 . . ?
C443 C444 H444 120 . . ?
C444 C445 C446 120 . . ?
C444 C445 H445 120 . . ?
C446 C445 H445 120 . . ?
C445 C446 C441 120 . . ?
C445 C446 H446 120 . . ?
C441 C446 H446 120 . . ?
C448 C447 C451 108 . . ?
C448 C447 P11 138(3) . . ?
C451 C447 P11 114(3) . . ?
C448 C447 Fe6 69.3(9) . . ?
C451 C447 Fe6 71.2(10) . . ?
P11 C447 Fe6 126.3(14) . . ?
C449 C448 C447 108 . . ?
C449 C448 Fe6 71.8(8) . . ?
C447 C448 Fe6 68.1(9) . . ?
C449 C448 H448 126 . . ?
C447 C448 H448 126 . . ?
Fe6 C448 H448 125.7 . . ?
C448 C449 C450 108 . . ?
C448 C449 Fe6 66.6(9) . . ?
C450 C449 Fe6 70.6(9) . . ?
C448 C449 H449 126 . . ?
C450 C449 H449 126 . . ?
Fe6 C449 H449 128.3 . . ?
C451 C450 C449 108 . . ?
C451 C450 Fe6 67.6(8) . . ?
C449 C450 Fe6 68.7(9) . . ?
C451 C450 H450 126 . . ?
C449 C450 H450 126 . . ?
Fe6 C450 H450 129.3 . . ?
C450 C451 C447 108 . . ?
C450 C451 Fe6 71.5(8) . . ?
C447 C451 Fe6 66.7(9) . . ?
C450 C451 H451 126 . . ?
C447 C451 H451 126 . . ?
Fe6 C451 H451 127.3 . . ?
C456 C452 C453 108 . . ?
C456 C452 P12 123(2) . . ?
C453 C452 P12 128(2) . . ?
C456 C452 Fe6 73.5(8) . . ?
C453 C452 Fe6 69.4(8) . . ?
P12 C452 Fe6 125.7(11) . . ?
C454 C453 C452 108 . . ?
C454 C453 Fe6 74.3(7) . . ?
C452 C453 Fe6 67.6(8) . . ?
C454 C453 H453 126 . . ?
C452 C453 H453 126 . . ?
Fe6 C453 H453 123.6 . . ?
C455 C454 C453 108 . . ?
C455 C454 Fe6 72.4(8) . . ?
C453 C454 Fe6 64.6(6) . . ?
C455 C454 H454 126 . . ?
C453 C454 H454 126 . . ?
Fe6 C454 H454 128.5 . . ?
C454 C455 C456 108 . . ?
C454 C455 Fe6 68.3(7) . . ?
C456 C455 Fe6 66.7(7) . . ?
C454 C455 H455 126 . . ?
C456 C455 H455 126 . . ?
Fe6 C455 H455 130.6 . . ?
C455 C456 C452 108 . . ?
C455 C456 Fe6 73.6(7) . . ?
C452 C456 Fe6 64.7(7) . . ?
C455 C456 H456 126 . . ?
C452 C456 H456 126 . . ?
Fe6 C456 H456 127.1 . . ?
C114 Fe1 C109 111.2(7) . . ?
C114 Fe1 C110 107.1(7) . . ?
C109 Fe1 C110 41.3(6) . . ?
C114 Fe1 C113 141.8(8) . . ?
C109 Fe1 C113 37.6(6) . . ?
C110 Fe1 C113 65.5(7) . . ?
C114 Fe1 C112 171.8(9) . . ?
C109 Fe1 C112 67.9(7) . . ?
C110 Fe1 C112 66.6(8) . . ?
C113 Fe1 C112 41.7(6) . . ?
C114 Fe1 C117 70.2(8) . . ?
C109 Fe1 C117 176.5(10) . . ?
C110 Fe1 C117 141.8(9) . . ?
C113 Fe1 C117 139.5(7) . . ?
C112 Fe1 C117 111.1(8) . . ?
C114 Fe1 C118 42.9(7) . . ?
C109 Fe1 C118 144.2(8) . . ?
C110 Fe1 C118 113.0(8) . . ?
C113 Fe1 C118 175.0(6) . . ?
C112 Fe1 C118 133.4(7) . . ?
C117 Fe1 C118 38.9(7) . . ?
C114 Fe1 C116 72.3(8) . . ?
C109 Fe1 C116 134.9(10) . . ?
C110 Fe1 C116 175.9(8) . . ?
C113 Fe1 C116 112.3(10) . . ?
C112 Fe1 C116 114.4(9) . . ?
C117 Fe1 C116 42.0(8) . . ?
C118 Fe1 C116 69.4(10) . . ?
C114 Fe1 C111 132.1(8) . . ?
C109 Fe1 C111 68.2(6) . . ?
C110 Fe1 C111 39.3(5) . . ?
C113 Fe1 C111 67.1(6) . . ?
C112 Fe1 C111 39.7(6) . . ?
C117 Fe1 C111 113.4(9) . . ?
C118 Fe1 C111 108.6(7) . . ?
C116 Fe1 C111 143.8(7) . . ?
C114 Fe1 C115 41.8(6) . . ?
C109 Fe1 C115 110.5(7) . . ?
C110 Fe1 C115 135.6(6) . . ?
C113 Fe1 C115 116.1(8) . . ?
C112 Fe1 C115 146.5(8) . . ?
C117 Fe1 C115 68.3(9) . . ?
C118 Fe1 C115 68.5(7) . . ?
C116 Fe1 C115 41.6(7) . . ?
C111 Fe1 C115 173.4(7) . . ?
C148 Fe2 C149 48.3(4) . . ?
C148 Fe2 C146 143(2) . . ?
C149 Fe2 C146 169(2) . . ?
C148 Fe2 C147 113.1(14) . . ?
C149 Fe2 C147 138(2) . . ?
C146 Fe2 C147 44.3(5) . . ?
C148 Fe2 C145 173.4(18) . . ?
C149 Fe2 C145 125(2) . . ?
C146 Fe2 C145 43.6(6) . . ?
C147 Fe2 C145 72.9(5) . . ?
C148 Fe2 C152 44.8(6) . . ?
C149 Fe2 C152 75.3(6) . . ?
C146 Fe2 C152 113.3(12) . . ?
C147 Fe2 C152 120.2(16) . . ?
C145 Fe2 C152 135.5(19) . . ?
C148 Fe2 C143 112.2(16) . . ?
C149 Fe2 C143 104.2(15) . . ?
C146 Fe2 C143 72.1(7) . . ?
C147 Fe2 C143 42.0(7) . . ?
C145 Fe2 C143 70.1(6) . . ?
C152 Fe2 C143 150(2) . . ?
C148 Fe2 C144 137(2) . . ?
C149 Fe2 C144 98.9(14) . . ?
C146 Fe2 C144 71.4(6) . . ?
C147 Fe2 C144 70.4(7) . . ?
C145 Fe2 C144 41.1(6) . . ?
C152 Fe2 C144 168.9(18) . . ?
C143 Fe2 C144 40.4(5) . . ?
C148 Fe2 C150 73.8(5) . . ?
C149 Fe2 C150 42.0(5) . . ?
C146 Fe2 C150 133(2) . . ?
C147 Fe2 C150 171.1(15) . . ?
C145 Fe2 C150 99.9(14) . . ?
C152 Fe2 C150 68.6(6) . . ?
C143 Fe2 C150 131(2) . . ?
C144 Fe2 C150 100.7(15) . . ?
C148 Fe2 C151 70.9(6) . . ?
C149 Fe2 C151 69.5(7) . . ?
C146 Fe2 C151 112.3(14) . . ?
C147 Fe2 C151 148(2) . . ?
C145 Fe2 C151 105.7(14) . . ?
C152 Fe2 C151 39.2(4) . . ?
C143 Fe2 C151 169(2) . . ?
C144 Fe2 C151 130(2) . . ?
C150 Fe2 C151 38.4(5) . . ?
C261 Fe3 C263 67.9(8) . . ?
C261 Fe3 C270 143.7(9) . . ?
C263 Fe3 C270 135.5(10) . . ?
C261 Fe3 C266 111.2(7) . . ?
C263 Fe3 C266 172.8(12) . . ?
C270 Fe3 C266 41.5(6) . . ?
C261 Fe3 C269 172.7(11) . . ?
C263 Fe3 C269 112.5(9) . . ?
C270 Fe3 C269 41.1(6) . . ?
C266 Fe3 C269 69.4(7) . . ?
C261 Fe3 C267 110.1(6) . . ?
C263 Fe3 C267 146.4(12) . . ?
C270 Fe3 C267 66.7(7) . . ?
C266 Fe3 C267 40.8(6) . . ?
C269 Fe3 C267 65.3(8) . . ?
C261 Fe3 C265 43.2(6) . . ?
C263 Fe3 C265 65.5(10) . . ?
C270 Fe3 C265 113.1(8) . . ?
C266 Fe3 C265 108.7(7) . . ?
C269 Fe3 C265 144.0(11) . . ?
C267 Fe3 C265 137.2(8) . . ?
C261 Fe3 C262 41.4(6) . . ?
C263 Fe3 C262 40.6(7) . . ?
C270 Fe3 C262 174.7(10) . . ?
C266 Fe3 C262 143.1(9) . . ?
C269 Fe3 C262 134.2(9) . . ?
C267 Fe3 C262 114.9(9) . . ?
C265 Fe3 C262 69.5(8) . . ?
C261 Fe3 C268 132.8(9) . . ?
C263 Fe3 C268 115.2(11) . . ?
C270 Fe3 C268 69.5(8) . . ?
C266 Fe3 C268 70.9(7) . . ?
C269 Fe3 C268 40.0(7) . . ?
C267 Fe3 C268 40.1(6) . . ?
C265 Fe3 C268 175.8(9) . . ?
C262 Fe3 C268 108.2(9) . . ?
C261 Fe3 C264 72.7(7) . . ?
C263 Fe3 C264 42.8(9) . . ?
C270 Fe3 C264 105.6(9) . . ?
C266 Fe3 C264 129.9(10) . . ?
C269 Fe3 C264 112.8(11) . . ?
C267 Fe3 C264 170.7(10) . . ?
C265 Fe3 C264 39.4(7) . . ?
C262 Fe3 C264 73.3(9) . . ?
C268 Fe3 C264 143.9(10) . . ?
C301 Fe4 C295 140.9(10) . . ?
C301 Fe4 C302 43.3(3) . . ?
C295 Fe4 C302 171.5(11) . . ?
C301 Fe4 C296 114.5(8) . . ?
C295 Fe4 C296 41.9(3) . . ?
C302 Fe4 C296 146.6(11) . . ?
C301 Fe4 C299 175.3(9) . . ?
C295 Fe4 C299 42.1(3) . . ?
C302 Fe4 C299 133.0(10) . . ?
C296 Fe4 C299 70.2(3) . . ?
C301 Fe4 C300 44.3(6) . . ?
C295 Fe4 C300 104.3(7) . . ?
C302 Fe4 C300 75.0(5) . . ?
C296 Fe4 C300 106.1(8) . . ?
C299 Fe4 C300 134.8(9) . . ?
C301 Fe4 C297 114.8(8) . . ?
C295 Fe4 C297 69.6(3) . . ?
C302 Fe4 C297 116.8(8) . . ?
C296 Fe4 C297 40.8(3) . . ?
C299 Fe4 C297 69.1(3) . . ?
C300 Fe4 C297 137.4(10) . . ?
C301 Fe4 C298 140.3(10) . . ?
C295 Fe4 C298 69.8(3) . . ?
C302 Fe4 C298 110.9(7) . . ?
C296 Fe4 C298 69.0(3) . . ?
C299 Fe4 C298 41.1(3) . . ?
C300 Fe4 C298 174.0(9) . . ?
C297 Fe4 C298 40.4(3) . . ?
C301 Fe4 C303 68.1(4) . . ?
C295 Fe4 C303 132.6(10) . . ?
C302 Fe4 C303 39.0(3) . . ?
C296 Fe4 C303 173.9(10) . . ?
C299 Fe4 C303 107.1(8) . . ?
C300 Fe4 C303 71.7(6) . . ?
C297 Fe4 C303 144.0(9) . . ?
C298 Fe4 C303 112.9(8) . . ?
C301 Fe4 C304 67.8(4) . . ?
C295 Fe4 C304 107.8(7) . . ?
C302 Fe4 C304 65.7(4) . . ?
C296 Fe4 C304 137.7(9) . . ?
C299 Fe4 C304 108.3(8) . . ?
C300 Fe4 C304 43.7(6) . . ?
C297 Fe4 C304 177.2(7) . . ?
C298 Fe4 C304 138.1(9) . . ?
C303 Fe4 C304 37.2(3) . . ?
C415 Fe5 C414 42.6(5) . . ?
C415 Fe5 C420 146.5(10) . . ?
C414 Fe5 C420 170.7(10) . . ?
C415 Fe5 C421 115.1(10) . . ?
C414 Fe5 C421 146.0(13) . . ?
C420 Fe5 C421 40.5(4) . . ?
C415 Fe5 C419 171.7(11) . . ?
C414 Fe5 C419 130.7(9) . . ?
C420 Fe5 C419 40.5(5) . . ?
C421 Fe5 C419 67.9(5) . . ?
C415 Fe5 C416 41.8(5) . . ?
C414 Fe5 C416 68.7(6) . . ?
C420 Fe5 C416 116.9(9) . . ?
C421 Fe5 C416 113.6(9) . . ?
C419 Fe5 C416 145.4(11) . . ?
C415 Fe5 C422 109.4(10) . . ?
C414 Fe5 C422 113.8(11) . . ?
C420 Fe5 C422 67.7(5) . . ?
C421 Fe5 C422 40.2(4) . . ?
C419 Fe5 C422 67.4(5) . . ?
C416 Fe5 C422 137.5(10) . . ?
C415 Fe5 C418 132.7(11) . . ?
C414 Fe5 C418 107.2(9) . . ?
C420 Fe5 C418 67.7(5) . . ?
C421 Fe5 C418 67.5(5) . . ?
C419 Fe5 C418 40.1(4) . . ?
C416 Fe5 C418 174.4(10) . . ?
C422 Fe5 C418 39.9(5) . . ?
C415 Fe5 C413 67.2(5) . . ?
C414 Fe5 C413 38.8(4) . . ?
C420 Fe5 C413 135.1(11) . . ?
C421 Fe5 C413 174.8(13) . . ?
C419 Fe5 C413 110.5(8) . . ?
C416 Fe5 C413 64.6(5) . . ?
C422 Fe5 C413 144.5(11) . . ?
C418 Fe5 C413 114.8(8) . . ?
C415 Fe5 C417 66.5(6) . . ?
C414 Fe5 C417 64.9(5) . . ?
C420 Fe5 C417 114.4(10) . . ?
C421 Fe5 C417 138.8(11) . . ?
C419 Fe5 C417 116.9(10) . . ?
C416 Fe5 C417 38.0(4) . . ?
C422 Fe5 C417 175.4(9) . . ?
C418 Fe5 C417 144.4(9) . . ?
C413 Fe5 C417 36.9(4) . . ?
C452 Fe6 C447 104.3(10) . . ?
C452 Fe6 C453 43.0(3) . . ?
C447 Fe6 C453 110.2(10) . . ?
C452 Fe6 C448 104.1(8) . . ?
C447 Fe6 C448 42.6(4) . . ?
C453 Fe6 C448 137.9(12) . . ?
C452 Fe6 C451 136.3(14) . . ?
C447 Fe6 C451 42.1(4) . . ?
C453 Fe6 C451 112.4(9) . . ?
C448 Fe6 C451 70.8(5) . . ?
C452 Fe6 C449 135.3(13) . . ?
C447 Fe6 C449 70.6(5) . . ?
C453 Fe6 C449 178.1(11) . . ?
C448 Fe6 C449 41.6(4) . . ?
C451 Fe6 C449 69.4(4) . . ?
C452 Fe6 C456 41.8(4) . . ?
C447 Fe6 C456 131.9(14) . . ?
C453 Fe6 C456 70.2(4) . . ?
C448 Fe6 C456 103.3(10) . . ?
C451 Fe6 C456 173.7(12) . . ?
C449 Fe6 C456 107.9(10) . . ?
C452 Fe6 C450 173.5(7) . . ?
C447 Fe6 C450 70.0(5) . . ?
C453 Fe6 C450 141.2(12) . . ?
C448 Fe6 C450 69.7(4) . . ?
C451 Fe6 C450 40.9(4) . . ?
C449 Fe6 C450 40.7(3) . . ?
C456 Fe6 C450 140.0(14) . . ?
C452 Fe6 C454 69.9(3) . . ?
C447 Fe6 C454 144.1(14) . . ?
C453 Fe6 C454 41.1(3) . . ?
C448 Fe6 C454 171.1(11) . . ?
C451 Fe6 C454 118.1(10) . . ?
C449 Fe6 C454 139.0(11) . . ?
C456 Fe6 C454 67.7(4) . . ?
C450 Fe6 C454 116.5(8) . . ?
C452 Fe6 C455 68.7(5) . . ?
C447 Fe6 C455 171.5(13) . . ?
C453 Fe6 C455 68.3(4) . . ?
C448 Fe6 C455 132.9(13) . . ?
C451 Fe6 C455 146.3(13) . . ?
C449 Fe6 C455 110.6(9) . . ?
C456 Fe6 C455 39.7(4) . . ?
C450 Fe6 C455 116.6(9) . . ?
C454 Fe6 C455 39.4(3) . . ?
C47 N2 C43 119.9(14) . . ?
C47 N2 Pd1 117.4(12) . . ?
C43 N2 Pd1 122.3(12) . . ?
C153 N5 C157 116.1(15) . . ?
C153 N5 Pd3 118.4(14) . . ?
C157 N5 Pd3 124.1(9) . . ?
C195 N6 C199 110.3(17) . . ?
C195 N6 Pd3 117.7(13) . . ?
C199 N6 Pd3 128.6(13) . . ?
C178 N7 C177 116.8(17) . . ?
C178 N7 Pd4 124(2) . . ?
C177 N7 Pd4 119.0(16) . . ?
C309 N9 C305 115.6(15) . . ?
C309 N9 Pd5 121.0(13) . . ?
C305 N9 Pd5 120.9(14) . . ?
C351 N10 C347 110(3) . . ?
C351 N10 Pd5 134(2) . . ?
C347 N10 Pd5 114.1(12) . . ?
C329 N12 C330 119.9(18) . . ?
C329 N12 Pd6 113.9(16) . . ?
C330 N12 Pd6 124.0(11) . . ?
C91 P1 C109 104.2(7) . . ?
C91 P1 C85 102.6(7) . . ?
C109 P1 C85 102.9(7) . . ?
C91 P1 Pd1 113.8(5) . . ?
C109 P1 Pd1 121.3(6) . . ?
C85 P1 Pd1 110.0(5) . . ?
C103 P2 C114 106.4(9) . . ?
C103 P2 C97 100.7(8) . . ?
C114 P2 C97 104.9(9) . . ?
C103 P2 Pd1 114.5(7) . . ?
C114 P2 Pd1 116.7(8) . . ?
C97 P2 Pd1 112.1(6) . . ?
C143 P3 C119 102(2) . . ?
C143 P3 C125 98(2) . . ?
C119 P3 C125 103(2) . . ?
C143 P3 Pd2 122.3(15) . . ?
C119 P3 Pd2 118(2) . . ?
C125 P3 Pd2 110.6(9) . . ?
C137 P4 C131 102(2) . . ?
C137 P4 C148 115.6(14) . . ?
C131 P4 C148 97(2) . . ?
C137 P4 Pd2 104.2(9) . . ?
C131 P4 Pd2 117(3) . . ?
C148 P4 Pd2 120.0(14) . . ?
C261 P5 C243 104.1(7) . . ?
C261 P5 C237 103.7(9) . . ?
C243 P5 C237 102.6(9) . . ?
C261 P5 Pd3 122.3(6) . . ?
C243 P5 Pd3 109.7(6) . . ?
C237 P5 Pd3 112.5(6) . . ?
C266 P6 C249 104.0(6) . . ?
C266 P6 C255 106.8(9) . . ?
C249 P6 C255 103.0(7) . . ?
C266 P6 Pd3 120.5(6) . . ?
C249 P6 Pd3 112.2(4) . . ?
C255 P6 Pd3 108.9(6) . . ?
C277 P7 C295 111.4(12) . . ?
C277 P7 C271 102.3(16) . . ?
C295 P7 C271 107.3(9) . . ?
C277 P7 Pd4 107.4(18) . . ?
C295 P7 Pd4 117.1(7) . . ?
C271 P7 Pd4 110.2(6) . . ?
C283 P8 C300 106.2(15) . . ?
C283 P8 C289 107.0(16) . . ?
C300 P8 C289 109.3(10) . . ?
C283 P8 Pd4 104.8(8) . . ?
C300 P8 Pd4 120.4(8) . . ?
C289 P8 Pd4 108.4(7) . . ?
C413 P9 C395 105.0(12) . . ?
C413 P9 C389 101.0(11) . . ?
C395 P9 C389 99.2(10) . . ?
C413 P9 Pd5 128.2(11) . . ?
C395 P9 Pd5 111.9(9) . . ?
C389 P9 Pd5 107.4(6) . . ?
C418 P10 C407 107.8(12) . . ?
C418 P10 C401 105.8(11) . . ?
C407 P10 C401 101.8(15) . . ?
C418 P10 Pd5 122.1(10) . . ?
C407 P10 Pd5 104.6(6) . . ?
C401 P10 Pd5 112.9(10) . . ?
C447 P11 C423 114.2(13) . . ?
C447 P11 C429 105.4(13) . . ?
C423 P11 C429 111.9(13) . . ?
C447 P11 Pd6 107.0(12) . . ?
C423 P11 Pd6 110.9(8) . . ?
C429 P11 Pd6 107.1(7) . . ?
C441 P12 C452 101.9(11) . . ?
C441 P12 C435 106.0(9) . . ?
C452 P12 C435 108.1(8) . . ?
C441 P12 Pd6 110.5(7) . . ?
C452 P12 Pd6 121.7(9) . . ?
C435 P12 Pd6 107.6(5) . . ?
N2 Pd1 N1 84.1(4) . . ?
N2 Pd1 P2 88.8(4) . . ?
N1 Pd1 P2 173.0(3) . . ?
N2 Pd1 P1 169.9(4) . . ?
N1 Pd1 P1 86.2(3) . . ?
P2 Pd1 P1 100.88(16) . . ?
N3 Pd2 N4 76.9(6) . . ?
N3 Pd2 P4 169.4(6) . . ?
N4 Pd2 P4 96.0(5) . . ?
N3 Pd2 P3 93.5(5) . . ?
N4 Pd2 P3 167.3(6) . . ?
P4 Pd2 P3 94.6(4) . . ?
N5 Pd3 N6 83.5(5) . . ?
N5 Pd3 P6 169.6(4) . . ?
N6 Pd3 P6 86.1(4) . . ?
N5 Pd3 P5 90.2(4) . . ?
N6 Pd3 P5 172.8(4) . . ?
P6 Pd3 P5 100.20(17) . . ?
N7 Pd4 N8 81.6(7) . . ?
N7 Pd4 P8 171.5(7) . . ?
N8 Pd4 P8 90.5(4) . . ?
N7 Pd4 P7 88.9(6) . . ?
N8 Pd4 P7 170.5(4) . . ?
P8 Pd4 P7 99.0(2) . . ?
N10 Pd5 N9 83.2(6) . . ?
N10 Pd5 P10 88.1(5) . . ?
N9 Pd5 P10 171.2(5) . . ?
N10 Pd5 P9 171.5(5) . . ?
N9 Pd5 P9 88.4(5) . . ?
P10 Pd5 P9 100.2(3) . . ?
N12 Pd6 N11 82.1(6) . . ?
N12 Pd6 P12 90.2(5) . . ?
N11 Pd6 P12 168.5(5) . . ?
N12 Pd6 P11 170.8(5) . . ?
N11 Pd6 P11 88.7(5) . . ?
P12 Pd6 P11 99.0(3) . . ?
C70 S1 C71 96.9(9) . . ?
C70 S2 C72 99.4(8) . . ?
C72 S4 C79 99.7(9) . . ?
C28 S5 C29 97.6(10) . . ?
C30 S6 C28 99.3(10) . . ?
C29 S7 C31 93.0(12) . . ?
C30 S8 C37 105.0(15) . . ?
C222 S9 C223 99.8(10) . . ?
C224 S10 C222 98.4(13) . . ?
C223 S11 C225 111.0(14) . . ?
C224 S12 C231 102.1(11) . . ?
C180 S13 C181 99.4(9) . . ?
C182 S14 C180 92.2(11) . . ?
C183 S15 C181 107.9(12) . . ?
C189 S16 C182 112.3(17) . . ?
C374 S17 C375 95.6(17) . . ?
C376 S18 C374 98.7(15) . . ?
C375 S19 C377 105.7(14) . . ?
C376 S20 C383 91(2) . . ?
C333 S21 C332 99.7(11) . . ?
C332 S22 C334 96.7(11) . . ?
C333 S23 C335 96.2(11) . . ?
C341 S24 C334 104.6(12) . . ?




# start Validation Reply Form
_vrf_PLAT026_I                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        23% Check 
RESPONSE: A full set of data was collected on a laboratory diffractometer, 
however this low ratio is caused by weak diffraction data at high angle even 
after 3 days of data collection.
;
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.814 Why?  
RESPONSE: A full set of data was collected on a laboratory diffractometer, 
however we can not get a full completness with more data at high angle even 
after 3 days of data collection.
;
_vrf_PLAT084_I                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: The model is correct but the overall quality of the data were poor due 
to the crystal quality. The crystal was very weakly diffracting at high angle 
and we can not find a better crystal.
;
# end Validation Reply Form

# The following lines are used to test the character set of files sent by
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# END of CIF
_refine_special_details          SQUEEZE
