# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_vc342
_database_code_depnum_ccdc_archive 'CCDC 2059330'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;Univ Angers, UMR CNRS
France
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2023-02-27 downloaded from the CCDC.
;

_audit_creation_date             2021-01-28T08:59:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C264 H192 Fe4 N8 P8 Pd4 S8'
_chemical_formula_sum            'C264 H192 Fe4 N8 P8 Pd4 S8'
_chemical_formula_weight         4629.48

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   33.1660(2)
_cell_length_b                   33.9100(3)
_cell_length_c                   34.9390(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.470(8)
_cell_angle_gamma                90
_cell_volume                     39222.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2951
_cell_measurement_theta_min      2.0861
_cell_measurement_theta_max      21.524

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    0.784
_exptl_crystal_F_000             9472

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

_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.80862
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   x-ray
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.67
_diffrn_radiation_type           synchrotron
_diffrn_detector_area_resol_mean 10.293
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω and π scans'
_diffrn_reflns_av_R_equivalents  0.1871
_diffrn_reflns_av_unetI/netI     0.1274
_diffrn_reflns_number            335912
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.808
_diffrn_reflns_theta_max         24.884
_diffrn_reflns_theta_full        23.703
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.967
_reflns_Friedel_coverage         0
_reflns_number_total             40061
_reflns_number_gt                18336
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
'CrysAlisPro, Agilent Technologies, V1.171.36.28'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, V1.171.36.28'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, V1.171.36.28'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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     direct
_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           full
_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         40061
_refine_ls_number_parameters     1333
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1954
_refine_ls_R_factor_gt           0.1221
_refine_ls_wR_factor_ref         0.3618
_refine_ls_wR_factor_gt          0.3177
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.965
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.106

#----------------------------------------------------------------------------#
#                   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 0.0026 0.0014 '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'
Fe Fe 0.3386 0.7609 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0052 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0928 0.084 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.127 0.9088 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1134 0.1101 '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
C1 C 0.8300(2) 0.2775(3) 0.8941(3) 0.084(2) Uani 1 1 d . . . . .
H1 H 0.820859 0.28769 0.870393 0.101 Uiso 1 1 calc R U . . .
C2 C 0.8227(2) 0.2962(2) 0.9278(3) 0.073(2) Uani 1 1 d . . . . .
H2 H 0.806496 0.31862 0.925434 0.087 Uiso 1 1 calc R U . . .
C3 C 0.8358(2) 0.2865(2) 0.9639(2) 0.072(2) Uani 1 1 d . . . . .
C4 C 0.8593(2) 0.2501(2) 0.9660(2) 0.077(2) Uani 1 1 d . . . . .
H4 H 0.869215 0.24008 0.989453 0.093 Uiso 1 1 calc R U . . .
C5 C 0.8666(2) 0.2304(3) 0.9314(2) 0.076(2) Uani 1 1 d . . . . .
H5 H 0.88252 0.207784 0.932901 0.092 Uiso 1 1 calc R U . . .
C6 C 0.8306(2) 0.3073(2) 0.9968(3) 0.075(2) Uani 1 1 d . . . . .
C7 C 0.8245(3) 0.3505(3) 0.9963(3) 0.087(2) Uani 1 1 d . . . . .
H7 H 0.821524 0.363922 0.97307 0.104 Uiso 1 1 calc R U . . .
C8 C 0.8235(2) 0.3704(2) 1.0297(3) 0.082(2) Uani 1 1 d . . . . .
H8 H 0.819528 0.397496 1.027776 0.098 Uiso 1 1 calc R U . . .
C9 C 0.8274(2) 0.3555(2) 1.0659(2) 0.074(2) Uani 1 1 d . . . . .
C10 C 0.8333(3) 0.3127(3) 1.0683(3) 0.093(3) Uani 1 1 d . . . . .
H10 H 0.836903 0.300122 1.091959 0.112 Uiso 1 1 calc R U . . .
C11 C 0.8332(2) 0.2914(3) 1.0341(3) 0.082(2) Uani 1 1 d . . . . .
H11 H 0.835102 0.264102 1.03612 0.099 Uiso 1 1 calc R U . . .
C12 C 0.82894(19) 0.3772(2) 1.0997(2) 0.0719(19) Uani 1 1 d . . . . .
C13 C 0.8578(2) 0.3804(2) 1.1283(3) 0.077(2) Uani 1 1 d . . . . .
C14 C 0.8990(3) 0.3624(3) 1.1301(3) 0.088(2) Uani 1 1 d . . . . .
C15 C 0.9146(3) 0.3508(3) 1.0977(3) 0.103(3) Uani 1 1 d . . . . .
H15 H 0.900519 0.355282 1.074286 0.123 Uiso 1 1 calc R U . . .
C16 C 0.9530(3) 0.3314(3) 1.0987(3) 0.098(3) Uani 1 1 d . . . . .
H16 H 0.963363 0.321909 1.076325 0.118 Uiso 1 1 calc R U . . .
C17 C 0.9743(2) 0.3273(3) 1.1335(3) 0.082(2) Uani 1 1 d . . . . .
C18 C 0.9604(3) 0.3436(3) 1.1661(3) 0.106(3) Uani 1 1 d . . . . .
H18 H 0.976555 0.343616 1.188805 0.127 Uiso 1 1 calc R U . . .
C19 C 0.9215(3) 0.3603(3) 1.1650(3) 0.095(3) Uani 1 1 d . . . . .
H19 H 0.910922 0.369735 1.18727 0.115 Uiso 1 1 calc R U . . .
C20 C 1.0121(2) 0.3024(3) 1.1358(3) 0.087(2) Uani 1 1 d . . . . .
C21 C 1.0133(2) 0.2667(2) 1.1160(3) 0.087(2) Uani 1 1 d . . . . .
H21 H 0.991393 0.259147 1.099788 0.104 Uiso 1 1 calc R U . . .
C22 C 1.0462(2) 0.2430(3) 1.1204(3) 0.087(2) Uani 1 1 d . . . . .
H22 H 1.046426 0.219362 1.106957 0.104 Uiso 1 1 calc R U . . .
C23 C 1.0465(2) 0.3143(3) 1.1586(3) 0.092(2) Uani 1 1 d . . . . .
H23 H 1.046953 0.338425 1.171332 0.111 Uiso 1 1 calc R U . . .
C24 C 1.0797(2) 0.2894(2) 1.1617(3) 0.082(2) Uani 1 1 d . . . . .
H24 H 1.102842 0.297343 1.175865 0.098 Uiso 1 1 calc R U . . .
C25 C 0.8005(2) 0.4285(2) 1.1488(2) 0.0689(18) Uani 1 1 d . . . . .
C26 C 0.7823(2) 0.4599(2) 1.1636(2) 0.0670(17) Uani 1 1 d . . . . .
C27 C 0.7983(2) 0.4795(2) 1.1986(2) 0.0663(17) Uani 1 1 d . . . . .
C28 C 0.8118(2) 0.4590(3) 1.2316(2) 0.083(2) Uani 1 1 d . . . . .
H28 H 0.810321 0.43162 1.23217 0.099 Uiso 1 1 calc R U . . .
C29 C 0.8275(3) 0.4797(3) 1.2639(3) 0.091(3) Uani 1 1 d . . . . .
H29 H 0.837896 0.466008 1.285386 0.109 Uiso 1 1 calc R U . . .
C30 C 0.74767(18) 0.4785(2) 1.1435(2) 0.0638(16) Uani 1 1 d . . . . .
C31 C 0.71588(18) 0.4597(2) 1.1246(2) 0.0695(18) Uani 1 1 d . . . . .
H31 H 0.715277 0.432293 1.125144 0.083 Uiso 1 1 calc R U . . .
C32 C 0.6836(2) 0.4798(2) 1.1042(3) 0.081(2) Uani 1 1 d . . . . .
H32 H 0.662967 0.465842 1.091076 0.097 Uiso 1 1 calc R U . . .
C33 C 0.9393(2) 0.1529(2) 0.8130(3) 0.081(2) Uani 1 1 d . . . . .
C34 C 0.9649(3) 0.1363(3) 0.7879(3) 0.103(3) Uani 1 1 d . . . . .
H34 H 0.961869 0.143283 0.762145 0.124 Uiso 1 1 calc R U . . .
C35 C 0.9946(4) 0.1098(4) 0.7991(6) 0.146(5) Uani 1 1 d . . . . .
H35 H 1.012988 0.101091 0.78192 0.175 Uiso 1 1 calc R U . . .
C36 C 0.9965(4) 0.0964(5) 0.8363(6) 0.175(7) Uani 1 1 d . . . . .
H36 H 1.013803 0.07569 0.843292 0.211 Uiso 1 1 calc R U . . .
C37 C 0.9725(4) 0.1138(5) 0.8645(5) 0.165(6) Uani 1 1 d . . . . .
H37 H 0.976149 0.107086 0.890291 0.198 Uiso 1 1 calc R U . . .
C38 C 0.9423(3) 0.1420(3) 0.8513(4) 0.101(3) Uani 1 1 d . . . . .
H38 H 0.92494 0.152904 0.86837 0.121 Uiso 1 1 calc R U . . .
C39 C 0.9287(2) 0.2270(3) 0.7742(2) 0.083(2) Uani 1 1 d . . . . .
C40 C 0.9059(3) 0.2532(3) 0.7505(3) 0.098(3) Uani 1 1 d . . . . .
H40 H 0.878364 0.248766 0.74573 0.118 Uiso 1 1 calc R U . . .
C41 C 0.9241(3) 0.2867(3) 0.7334(3) 0.108(3) Uani 1 1 d . . . . .
H41 H 0.908918 0.30385 0.717572 0.129 Uiso 1 1 calc R U . . .
C42 C 0.9645(3) 0.2926(3) 0.7411(3) 0.091(2) Uani 1 1 d . . . . .
H42 H 0.976892 0.314647 0.731235 0.109 Uiso 1 1 calc R U . . .
C43 C 0.9877(3) 0.2657(3) 0.7640(3) 0.100(3) Uani 1 1 d . . . . .
H43 H 1.015414 0.269292 0.768209 0.12 Uiso 1 1 calc R U . . .
C44 C 0.9689(2) 0.2338(2) 0.7800(3) 0.083(2) Uani 1 1 d . . . . .
H44 H 0.984406 0.216378 0.795351 0.099 Uiso 1 1 calc R U . . .
C45 C 0.80699(19) 0.1626(2) 0.8983(3) 0.078(2) Uani 1 1 d . . . . .
C46 C 0.8295(3) 0.1303(3) 0.9157(3) 0.087(2) Uani 1 1 d . . . . .
H46 H 0.847663 0.116562 0.901379 0.105 Uiso 1 1 calc R U . . .
C47 C 0.8248(3) 0.1197(3) 0.9521(3) 0.109(3) Uani 1 1 d . . . . .
H47 H 0.839504 0.098506 0.962467 0.131 Uiso 1 1 calc R U . . .
C48 C 0.7978(3) 0.1403(4) 0.9753(3) 0.112(3) Uani 1 1 d . . . . .
H48 H 0.793978 0.13259 1.000318 0.134 Uiso 1 1 calc R U . . .
C49 C 0.7779(3) 0.1719(4) 0.9589(3) 0.104(3) Uani 1 1 d . . . . .
H49 H 0.76129 0.187017 0.973675 0.125 Uiso 1 1 calc R U . . .
C50 C 0.7817(2) 0.1818(3) 0.9217(3) 0.080(2) Uani 1 1 d . . . . .
H50 H 0.766407 0.202657 0.911531 0.097 Uiso 1 1 calc R U . . .
C51 C 0.7722(2) 0.2037(2) 0.8341(2) 0.075(2) Uani 1 1 d . . . . .
C52 C 0.73219(19) 0.1893(3) 0.8385(2) 0.079(2) Uani 1 1 d . . . . .
H52 H 0.728634 0.164414 0.849047 0.095 Uiso 1 1 calc R U . . .
C53 C 0.6995(2) 0.2113(3) 0.8275(3) 0.090(2) Uani 1 1 d . . . . .
H53 H 0.673726 0.20168 0.831056 0.107 Uiso 1 1 calc R U . . .
C54 C 0.7040(2) 0.2495(3) 0.8103(3) 0.109(3) Uani 1 1 d . . . . .
H54 H 0.681529 0.264878 0.803346 0.131 Uiso 1 1 calc R U . . .
C55 C 0.7419(3) 0.2624(3) 0.8044(3) 0.091(2) Uani 1 1 d . . . . .
H55 H 0.745077 0.286524 0.792337 0.11 Uiso 1 1 calc R U . . .
C56 C 0.7756(2) 0.2409(2) 0.8159(3) 0.085(2) Uani 1 1 d . . . . .
H56 H 0.801092 0.250811 0.811638 0.102 Uiso 1 1 calc R U . . .
C57 C 0.8697(2) 0.1661(3) 0.7602(2) 0.083(2) Uani 1 1 d . . . . .
C58 C 0.8768(3) 0.1319(3) 0.7378(3) 0.094(3) Uani 1 1 d . . . . .
H58 H 0.900073 0.116602 0.738261 0.113 Uiso 1 1 calc R U . . .
C59 C 0.8381(4) 0.1261(4) 0.7131(4) 0.128(4) Uani 1 1 d . . . . .
H59 H 0.832819 0.104926 0.696612 0.153 Uiso 1 1 calc R U . . .
C60 C 0.8131(3) 0.1556(4) 0.7184(3) 0.104(3) Uani 1 1 d . . . . .
H60 H 0.788235 0.15923 0.705033 0.125 Uiso 1 1 calc R U . . .
C61 C 0.8294(3) 0.1805(3) 0.7468(3) 0.097(3) Uani 1 1 d . . . . .
H61 H 0.816851 0.202789 0.755999 0.116 Uiso 1 1 calc R U . . .
C62 C 0.8130(2) 0.1289(2) 0.8237(2) 0.081(2) Uani 1 1 d . . . . .
C63 C 0.8427(3) 0.1029(3) 0.8199(3) 0.125(4) Uani 1 1 d . . . . .
H63 H 0.868678 0.10518 0.83129 0.15 Uiso 1 1 calc R U . . .
C64 C 0.8287(3) 0.0710(3) 0.7956(3) 0.105(3) Uani 1 1 d . . . . .
H64 H 0.843076 0.048368 0.789927 0.126 Uiso 1 1 calc R U . . .
C65 C 0.7882(3) 0.0808(3) 0.7818(3) 0.097(3) Uani 1 1 d . . . . .
H65 H 0.771731 0.066376 0.764445 0.116 Uiso 1 1 calc R U . . .
C66 C 0.7781(2) 0.1168(3) 0.7999(2) 0.079(2) Uani 1 1 d . . . . .
H66 H 0.753596 0.130123 0.796919 0.095 Uiso 1 1 calc R U . . .
C67 C 0.3423(2) 0.2310(3) 0.3831(2) 0.077(2) Uani 1 1 d . . . . .
H67 H 0.33105 0.223477 0.359224 0.093 Uiso 1 1 calc R U . . .
C68 C 0.3356(3) 0.2091(3) 0.4141(2) 0.084(2) Uani 1 1 d . . . . .
H68 H 0.318354 0.187573 0.410723 0.101 Uiso 1 1 calc R U . . .
C69 C 0.3518(2) 0.2160(2) 0.4495(3) 0.088(3) Uani 1 1 d . . . . .
C70 C 0.3791(3) 0.2495(3) 0.4532(3) 0.094(3) Uani 1 1 d . . . . .
H70 H 0.39242 0.255423 0.476638 0.113 Uiso 1 1 calc R U . . .
C71 C 0.3848(3) 0.2723(4) 0.4213(3) 0.103(3) Uani 1 1 d . . . . .
H71 H 0.402126 0.293832 0.423376 0.124 Uiso 1 1 calc R U . . .
C72 C 0.3476(3) 0.1929(3) 0.4841(3) 0.095(3) Uani 1 1 d . . . . .
C73 C 0.3118(6) 0.1785(6) 0.4913(5) 0.203(8) Uani 1 1 d . U . . .
H73 H 0.28971 0.18348 0.474285 0.243 Uiso 1 1 calc R U . . .
C74 C 0.3063(4) 0.1550(4) 0.5255(5) 0.147(5) Uani 1 1 d . U . . .
H74 H 0.280697 0.145046 0.529388 0.176 Uiso 1 1 calc R U . . .
C75 C 0.3350(4) 0.1475(3) 0.5502(3) 0.116(4) Uani 1 1 d . . . . .
C76 C 0.3778(4) 0.1562(4) 0.5412(5) 0.137(4) Uani 1 1 d . . . . .
H76 H 0.399901 0.147278 0.556492 0.165 Uiso 1 1 calc R U . . .
C77 C 0.3821(4) 0.1797(4) 0.5069(4) 0.135(4) Uani 1 1 d . . . . .
H77 H 0.407767 0.186289 0.499652 0.162 Uiso 1 1 calc R U . . .
C78 C 0.3303(3) 0.1249(3) 0.5853(3) 0.102(3) Uani 1 1 d . . . . .
C79 C 0.3533(2) 0.1257(2) 0.6172(3) 0.081(2) Uani 1 1 d . . . . .
C80 C 0.3894(2) 0.1479(3) 0.6261(3) 0.089(2) Uani 1 1 d . . . . .
C81 C 0.4282(3) 0.1290(3) 0.6364(4) 0.114(3) Uani 1 1 d . . . . .
H81 H 0.429812 0.101806 0.639375 0.137 Uiso 1 1 calc R U . . .
C82 C 0.4610(3) 0.1512(3) 0.6415(4) 0.117(4) Uani 1 1 d . . . . .
H82 H 0.48536 0.138409 0.647791 0.14 Uiso 1 1 calc R U . . .
C83 C 0.4619(2) 0.1918(3) 0.6382(3) 0.083(2) Uani 1 1 d . . . . .
C84 C 0.4238(3) 0.2118(3) 0.6297(3) 0.097(3) Uani 1 1 d . . . . .
H84 H 0.42313 0.239119 0.627227 0.117 Uiso 1 1 calc R U . . .
C85 C 0.3892(3) 0.1905(3) 0.6253(3) 0.097(3) Uani 1 1 d . . . . .
H85 H 0.364647 0.203687 0.621629 0.116 Uiso 1 1 calc R U . . .
C86 C 0.4979(2) 0.2155(3) 0.6425(3) 0.084(2) Uani 1 1 d . . . . .
C87 C 0.5337(2) 0.2005(3) 0.6647(3) 0.093(3) Uani 1 1 d . . . . .
H87 H 0.533781 0.174992 0.674535 0.112 Uiso 1 1 calc R U . . .
C88 C 0.5663(2) 0.2237(3) 0.6709(3) 0.085(2) Uani 1 1 d . . . . .
H88 H 0.588762 0.213289 0.684473 0.102 Uiso 1 1 calc R U . . .
C89 C 0.5359(3) 0.2748(3) 0.6353(3) 0.097(3) Uani 1 1 d . . . . .
H89 H 0.538084 0.299577 0.624259 0.116 Uiso 1 1 calc R U . . .
C90 C 0.5007(3) 0.2537(3) 0.6277(3) 0.094(3) Uani 1 1 d . . . . .
H90 H 0.479286 0.264617 0.612895 0.113 Uiso 1 1 calc R U . . .
C91 C 0.2978(2) 0.0720(2) 0.6296(2) 0.0737(19) Uani 1 1 d . . . . .
C92 C 0.2796(2) 0.0400(2) 0.6428(2) 0.075(2) Uani 1 1 d . . . . .
C93 C 0.29144(18) 0.0215(2) 0.6788(2) 0.0666(18) Uani 1 1 d . . . . .
C94 C 0.3019(2) 0.0403(3) 0.7126(2) 0.083(2) Uani 1 1 d . . . . .
H94 H 0.301526 0.067708 0.71319 0.1 Uiso 1 1 calc R U . . .
C95 C 0.3125(3) 0.0206(3) 0.7449(3) 0.105(3) Uani 1 1 d . . . . .
H95 H 0.319887 0.034335 0.767296 0.126 Uiso 1 1 calc R U . . .
C96 C 0.24567(19) 0.0213(2) 0.6191(3) 0.077(2) Uani 1 1 d . . . . .
C97 C 0.2151(2) 0.0404(2) 0.5982(3) 0.084(2) Uani 1 1 d . . . . .
H97 H 0.214067 0.067793 0.598815 0.1 Uiso 1 1 calc R U . . .
C98 C 0.1854(2) 0.0199(3) 0.5762(3) 0.101(3) Uani 1 1 d . . . . .
H98 H 0.165701 0.033677 0.561572 0.121 Uiso 1 1 calc R U . . .
C99 C 0.4534(3) 0.3436(4) 0.2968(3) 0.111(3) Uani 1 1 d . . . . .
C100 C 0.4586(4) 0.3816(4) 0.3106(4) 0.138(5) Uani 1 1 d . . . . .
H100 H 0.435783 0.397202 0.312652 0.166 Uiso 1 1 calc R U . . .
C101 C 0.4978(5) 0.3985(7) 0.3221(5) 0.204(9) Uani 1 1 d . . . . .
H101 H 0.50147 0.425058 0.327886 0.245 Uiso 1 1 calc R U . . .
C102 C 0.5329(4) 0.3683(8) 0.3238(6) 0.202(8) Uani 1 1 d . U . . .
H102 H 0.558109 0.374565 0.335326 0.242 Uiso 1 1 calc R U . . .
C103 C 0.5254(5) 0.3316(7) 0.3075(4) 0.174(7) Uani 1 1 d . U . . .
H103 H 0.547252 0.314744 0.305003 0.209 Uiso 1 1 calc R U . . .
C104 C 0.4853(2) 0.3177(4) 0.2940(3) 0.107(3) Uani 1 1 d . . . . .
H104 H 0.481371 0.292484 0.284001 0.129 Uiso 1 1 calc R U . . .
C105 C 0.4098(2) 0.2901(3) 0.2449(3) 0.099(3) Uani 1 1 d . . . . .
C106 C 0.4285(3) 0.3069(4) 0.2119(3) 0.107(3) Uani 1 1 d . . . . .
H106 H 0.439676 0.332064 0.212452 0.128 Uiso 1 1 calc R U . . .
C107 C 0.4286(3) 0.2833(5) 0.1800(3) 0.118(4) Uani 1 1 d . . . . .
H107 H 0.439673 0.292855 0.157986 0.142 Uiso 1 1 calc R U . . .
C108 C 0.4124(3) 0.2456(4) 0.1799(3) 0.112(3) Uani 1 1 d . . . . .
H108 H 0.412043 0.230686 0.157505 0.135 Uiso 1 1 calc R U . . .
C109 C 0.3969(3) 0.2296(3) 0.2123(3) 0.102(3) Uani 1 1 d . . . . .
H109 H 0.388752 0.203348 0.212587 0.123 Uiso 1 1 calc R U . . .
C110 C 0.3935(3) 0.2531(3) 0.2446(3) 0.088(2) Uani 1 1 d . . . . .
H110 H 0.380326 0.243884 0.265605 0.105 Uiso 1 1 calc R U . . .
C111 C 0.2779(2) 0.3094(2) 0.3257(2) 0.075(2) Uani 1 1 d . . . . .
C112 C 0.2403(2) 0.3227(3) 0.3319(3) 0.088(2) Uani 1 1 d . . . . .
H112 H 0.237836 0.345848 0.345716 0.106 Uiso 1 1 calc R U . . .
C113 C 0.2066(3) 0.3040(3) 0.3189(3) 0.105(3) Uani 1 1 d . . . . .
H113 H 0.181396 0.31379 0.324415 0.127 Uiso 1 1 calc R U . . .
C114 C 0.2096(3) 0.2694(3) 0.2969(3) 0.106(3) Uani 1 1 d . . . . .
H114 H 0.18664 0.256713 0.286337 0.127 Uiso 1 1 calc R U . . .
C115 C 0.2479(3) 0.2548(3) 0.2915(3) 0.108(3) Uani 1 1 d . . . . .
H115 H 0.25049 0.231125 0.278396 0.129 Uiso 1 1 calc R U . . .
C116 C 0.2818(3) 0.2742(2) 0.3048(2) 0.083(2) Uani 1 1 d . . . . .
H116 H 0.307235 0.264399 0.300172 0.099 Uiso 1 1 calc R U . . .
C117 C 0.3151(2) 0.3355(2) 0.3967(3) 0.082(2) Uani 1 1 d . . . . .
C118 C 0.3322(3) 0.3645(3) 0.4203(3) 0.090(2) Uani 1 1 d . . . . .
H118 H 0.346911 0.384094 0.408817 0.107 Uiso 1 1 calc R U . . .
C119 C 0.3293(4) 0.3668(3) 0.4587(4) 0.108(3) Uani 1 1 d . . . . .
H119 H 0.343022 0.386144 0.473123 0.129 Uiso 1 1 calc R U . . .
C120 C 0.3059(5) 0.3400(5) 0.4755(4) 0.157(6) Uani 1 1 d . . . . .
H120 H 0.302592 0.342154 0.501617 0.189 Uiso 1 1 calc R U . . .
C121 C 0.2854(3) 0.3076(4) 0.4540(3) 0.105(3) Uani 1 1 d . . . . .
H121 H 0.2708 0.288382 0.466215 0.126 Uiso 1 1 calc R U . . .
C122 C 0.2890(3) 0.3074(3) 0.4144(3) 0.100(3) Uani 1 1 d . . . . .
H122 H 0.274621 0.289107 0.399238 0.12 Uiso 1 1 calc R U . . .
C123 C 0.3733(3) 0.3603(3) 0.2568(3) 0.104(3) Uani 1 1 d . . . . .
C124 C 0.3865(4) 0.4000(3) 0.2452(4) 0.143(5) Uani 1 1 d . . . . .
H124 H 0.410954 0.41306 0.249834 0.172 Uiso 1 1 calc R U . . .
C125 C 0.3467(5) 0.4133(5) 0.2230(5) 0.165(6) Uani 1 1 d . U . . .
H125 H 0.343241 0.436217 0.208579 0.198 Uiso 1 1 calc R U . . .
C126 C 0.3218(7) 0.3896(6) 0.2276(6) 0.206(11) Uani 1 1 d . . . . .
H126 H 0.294794 0.393388 0.21962 0.247 Uiso 1 1 calc R U . . .
C127 C 0.3354(3) 0.3558(4) 0.2458(4) 0.124(4) Uani 1 1 d . . . . .
H127 H 0.32006 0.333282 0.24953 0.149 Uiso 1 1 calc R U . . .
C128 C 0.3222(2) 0.3835(2) 0.3316(3) 0.087(2) Uani 1 1 d . . . . .
C129 C 0.3538(3) 0.4080(2) 0.3352(3) 0.105(3) Uani 1 1 d . . . . .
H129 H 0.378869 0.400862 0.346597 0.126 Uiso 1 1 calc R U . . .
C130 C 0.3456(3) 0.4438(3) 0.3207(4) 0.134(5) Uani 1 1 d . . . . .
H130 H 0.363184 0.465213 0.320939 0.161 Uiso 1 1 calc R U . . .
C131 C 0.3041(3) 0.4432(3) 0.3043(4) 0.136(5) Uani 1 1 d . . . . .
H131 H 0.29028 0.463469 0.291383 0.163 Uiso 1 1 calc R U . . .
C132 C 0.2891(3) 0.4044(3) 0.3125(3) 0.093(3) Uani 1 1 d . . . . .
H132 H 0.263245 0.394849 0.306512 0.111 Uiso 1 1 calc R U . . .
Fe1 Fe 0.82907(3) 0.12546(4) 0.76958(4) 0.0867(4) Uani 1 1 d . . . . .
Fe2 Fe 0.33812(4) 0.40053(4) 0.27992(5) 0.1065(5) Uani 1 1 d . . . . .
N1 N 0.85217(19) 0.2420(2) 0.8972(2) 0.0775(18) Uani 1 1 d . . . . .
N2 N 1.07892(17) 0.2526(2) 1.1439(2) 0.0817(18) Uani 1 1 d . . . . .
N3 N 0.3653(2) 0.2635(2) 0.3864(2) 0.0833(18) Uani 1 1 d . . . . .
N4 N 0.56825(17) 0.2609(2) 0.6587(2) 0.0867(19) Uani 1 1 d . . . . .
P1 P 0.90102(5) 0.18868(6) 0.79725(7) 0.0764(5) Uani 1 1 d . . . . .
P2 P 0.81573(5) 0.17532(6) 0.84935(6) 0.0716(5) Uani 1 1 d . . . . .
P3 P 0.40359(6) 0.32507(7) 0.28462(7) 0.0862(6) Uani 1 1 d . . . . .
P4 P 0.32297(5) 0.33287(6) 0.34664(7) 0.0758(5) Uani 1 1 d . . . . .
Pd1 Pd 0.87171(2) 0.21463(2) 0.84890(2) 0.0731(2) Uani 1 1 d . . . . .
Pd2 Pd 0.38013(2) 0.29604(2) 0.33867(2) 0.0774(2) Uani 1 1 d . . . . .
S1 S 0.78364(5) 0.40476(6) 1.10554(6) 0.0753(5) Uani 1 1 d . . . . .
S2 S 0.84516(6) 0.40737(6) 1.16930(6) 0.0785(5) Uani 1 1 d . . . . .
S3 S 0.28486(7) 0.09648(7) 0.58591(7) 0.0890(6) Uani 1 1 d . . . . .
S4 S 0.33881(6) 0.09570(6) 0.65580(7) 0.0836(6) 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
C1 C2 1.373(12) . ?
C1 N1 1.412(11) . ?
C1 H1 0.93 . ?
C2 C3 1.350(11) . ?
C2 H2 0.93 . ?
C3 C6 1.370(11) . ?
C3 C4 1.461(12) . ?
C4 C5 1.413(12) . ?
C4 H4 0.93 . ?
C5 N1 1.321(10) . ?
C5 H5 0.93 . ?
C6 C11 1.407(12) . ?
C6 C7 1.478(12) . ?
C7 C8 1.351(12) . ?
C7 H7 0.93 . ?
C8 C9 1.360(12) . ?
C8 H8 0.93 . ?
C9 C12 1.393(11) . ?
C9 C10 1.465(13) . ?
C10 C11 1.398(13) . ?
C10 H10 0.93 . ?
C11 H11 0.93 . ?
C12 C13 1.345(11) . ?
C12 S1 1.791(7) . ?
C13 C14 1.493(11) . ?
C13 S2 1.772(8) . ?
C14 C15 1.334(13) . ?
C14 C19 1.392(13) . ?
C15 C16 1.430(12) . ?
C15 H15 0.93 . ?
C16 C17 1.376(13) . ?
C16 H16 0.93 . ?
C17 C18 1.371(13) . ?
C17 C20 1.511(11) . ?
C18 C19 1.408(11) . ?
C18 H18 0.93 . ?
C19 H19 0.93 . ?
C20 C21 1.395(13) . ?
C20 C23 1.411(13) . ?
C21 C22 1.359(10) . ?
C21 H21 0.93 . ?
C22 N2 1.358(11) . ?
C22 H22 0.93 . ?
C23 C24 1.386(11) . ?
C23 H23 0.93 . ?
C24 N2 1.391(11) . ?
C24 H24 0.93 . ?
C25 C26 1.344(10) . ?
C25 S2 1.758(7) . ?
C25 S1 1.772(8) . ?
C26 C30 1.453(10) . ?
C26 C27 1.462(11) . ?
C27 C27 1.391(15) 6_565 ?
C27 C28 1.397(12) . ?
C28 C29 1.404(13) . ?
C28 H28 0.93 . ?
C29 C29 1.376(18) 6_565 ?
C29 H29 0.93 . ?
C30 C31 1.366(10) . ?
C30 C30 1.461(14) 6_565 ?
C31 C32 1.425(11) . ?
C31 H31 0.93 . ?
C32 C32 1.367(16) 6_565 ?
C32 H32 0.93 . ?
C33 C34 1.377(12) . ?
C33 C38 1.387(13) . ?
C33 P1 1.817(8) . ?
C34 C35 1.372(17) . ?
C34 H34 0.93 . ?
C35 C36 1.37(2) . ?
C35 H35 0.93 . ?
C36 C37 1.43(2) . ?
C36 H36 0.93 . ?
C37 C38 1.441(16) . ?
C37 H37 0.93 . ?
C38 H38 0.93 . ?
C39 C44 1.357(11) . ?
C39 C40 1.405(13) . ?
C39 P1 1.809(8) . ?
C40 C41 1.432(13) . ?
C40 H40 0.93 . ?
C41 C42 1.366(13) . ?
C41 H41 0.93 . ?
C42 C43 1.410(14) . ?
C42 H42 0.93 . ?
C43 C44 1.383(12) . ?
C43 H43 0.93 . ?
C44 H44 0.93 . ?
C45 C50 1.368(11) . ?
C45 C46 1.440(12) . ?
C45 P2 1.805(9) . ?
C46 C47 1.340(14) . ?
C46 H46 0.93 . ?
C47 C48 1.426(15) . ?
C47 H47 0.93 . ?
C48 C49 1.366(15) . ?
C48 H48 0.93 . ?
C49 C50 1.356(13) . ?
C49 H49 0.93 . ?
C50 H50 0.93 . ?
C51 C56 1.417(12) . ?
C51 C52 1.432(9) . ?
C51 P2 1.791(8) . ?
C52 C53 1.355(11) . ?
C52 H52 0.93 . ?
C53 C54 1.437(14) . ?
C53 H53 0.93 . ?
C54 C55 1.358(12) . ?
C54 H54 0.93 . ?
C55 C56 1.376(12) . ?
C55 H55 0.93 . ?
C56 H56 0.93 . ?
C57 C58 1.426(12) . ?
C57 C61 1.470(13) . ?
C57 P1 1.784(8) . ?
C57 Fe1 1.969(7) . ?
C58 C59 1.515(15) . ?
C58 Fe1 2.001(8) . ?
C58 H58 0.93 . ?
C59 C60 1.321(16) . ?
C59 Fe1 2.016(13) . ?
C59 H59 0.93 . ?
C60 C61 1.388(14) . ?
C60 Fe1 2.101(13) . ?
C60 H60 0.93 . ?
C61 Fe1 2.029(10) . ?
C61 H61 0.93 . ?
C62 C63 1.335(14) . ?
C62 C66 1.443(12) . ?
C62 P2 1.809(9) . ?
C62 Fe1 2.000(8) . ?
C63 C64 1.435(13) . ?
C63 Fe1 1.945(14) . ?
C63 H63 0.93 . ?
C64 C65 1.440(14) . ?
C64 Fe1 2.060(11) . ?
C64 H64 0.93 . ?
C65 C66 1.425(12) . ?
C65 Fe1 2.094(8) . ?
C65 H65 0.93 . ?
C66 Fe1 2.069(7) . ?
C66 H66 0.93 . ?
C67 C68 1.341(12) . ?
C67 N3 1.341(10) . ?
C67 H67 0.93 . ?
C68 C69 1.341(13) . ?
C68 H68 0.93 . ?
C69 C70 1.451(13) . ?
C69 C72 1.454(14) . ?
C70 C71 1.378(14) . ?
C70 H70 0.93 . ?
C71 N3 1.378(12) . ?
C71 H71 0.93 . ?
C72 C73 1.323(19) . ?
C72 C77 1.426(16) . ?
C73 C74 1.46(2) . ?
C73 H73 0.93 . ?
C74 C75 1.272(18) . ?
C74 H74 0.93 . ?
C75 C78 1.463(14) . ?
C75 C76 1.502(16) . ?
C76 C77 1.456(19) . ?
C76 H76 0.93 . ?
C77 H77 0.93 . ?
C78 C79 1.311(13) . ?
C78 S3 1.790(9) . ?
C79 C80 1.434(11) . ?
C79 S4 1.777(8) . ?
C80 C85 1.444(14) . ?
C80 C81 1.463(14) . ?
C81 C82 1.326(14) . ?
C81 H81 0.93 . ?
C82 C83 1.385(14) . ?
C82 H82 0.93 . ?
C83 C86 1.439(11) . ?
C83 C84 1.446(13) . ?
C84 C85 1.359(12) . ?
C84 H84 0.93 . ?
C85 H85 0.93 . ?
C86 C90 1.401(12) . ?
C86 C87 1.468(12) . ?
C87 C88 1.345(11) . ?
C87 H87 0.93 . ?
C88 N4 1.332(11) . ?
C88 H88 0.93 . ?
C89 C90 1.381(11) . ?
C89 N4 1.390(12) . ?
C89 H89 0.93 . ?
C90 H90 0.93 . ?
C91 C92 1.341(11) . ?
C91 S3 1.766(9) . ?
C91 S4 1.784(8) . ?
C92 C93 1.437(11) . ?
C92 C96 1.497(11) . ?
C93 C94 1.369(11) . ?
C93 C93 1.456(15) 6 ?
C94 C95 1.341(13) . ?
C94 H94 0.93 . ?
C95 C95 1.40(2) 6 ?
C95 H95 0.93 . ?
C96 C97 1.375(11) . ?
C96 C96 1.445(16) 6 ?
C97 C98 1.396(11) . ?
C97 H97 0.93 . ?
C98 C98 1.351(18) 6 ?
C98 H98 0.93 . ?
C99 C100 1.382(16) . ?
C99 C104 1.383(14) . ?
C99 P3 1.794(11) . ?
C100 C101 1.46(2) . ?
C100 H100 0.93 . ?
C101 C102 1.55(3) . ?
C101 H101 0.93 . ?
C102 C103 1.38(3) . ?
C102 H102 0.93 . ?
C103 C104 1.46(2) . ?
C103 H103 0.93 . ?
C104 H104 0.93 . ?
C105 C110 1.365(13) . ?
C105 C106 1.457(14) . ?
C105 P3 1.847(11) . ?
C106 C107 1.372(16) . ?
C106 H106 0.93 . ?
C107 C108 1.388(17) . ?
C107 H107 0.93 . ?
C108 C109 1.385(15) . ?
C108 H108 0.93 . ?
C109 C110 1.392(14) . ?
C109 H109 0.93 . ?
C110 H110 0.93 . ?
C111 C112 1.354(10) . ?
C111 C116 1.409(12) . ?
C111 P4 1.808(8) . ?
C112 C113 1.341(12) . ?
C112 H112 0.93 . ?
C113 C114 1.411(14) . ?
C113 H113 0.93 . ?
C114 C115 1.387(13) . ?
C114 H114 0.93 . ?
C115 C116 1.361(13) . ?
C115 H115 0.93 . ?
C116 H116 0.93 . ?
C117 C118 1.382(13) . ?
C117 C122 1.449(13) . ?
C117 P4 1.788(10) . ?
C118 C119 1.353(15) . ?
C118 H118 0.93 . ?
C119 C120 1.35(2) . ?
C119 H119 0.93 . ?
C120 C121 1.47(2) . ?
C120 H120 0.93 . ?
C121 C122 1.398(14) . ?
C121 H121 0.93 . ?
C122 H122 0.93 . ?
C123 C127 1.302(15) . ?
C123 C124 1.479(16) . ?
C123 P3 1.807(11) . ?
C123 Fe2 1.999(10) . ?
C124 C125 1.56(2) . ?
C124 Fe2 2.068(11) . ?
C124 H124 0.93 . ?
C125 C126 1.17(3) . ?
C125 Fe2 2.070(18) . ?
C125 H125 0.93 . ?
C126 C127 1.374(19) . ?
C126 Fe2 1.91(3) . ?
C126 H126 0.93 . ?
C127 Fe2 1.930(14) . ?
C127 H127 0.93 . ?
C128 C129 1.338(12) . ?
C128 C132 1.438(12) . ?
C128 P4 1.794(9) . ?
C128 Fe2 1.998(9) . ?
C129 C130 1.339(15) . ?
C129 Fe2 1.987(13) . ?
C129 H129 0.93 . ?
C130 C131 1.458(18) . ?
C130 Fe2 2.049(13) . ?
C130 H130 0.93 . ?
C131 C132 1.439(14) . ?
C131 Fe2 2.050(10) . ?
C131 H131 0.93 . ?
C132 Fe2 2.043(8) . ?
C132 H132 0.93 . ?
N1 Pd1 2.064(7) . ?
N2 Pd1 2.087(6) 2_757 ?
N3 Pd2 2.084(7) . ?
N4 Pd2 2.084(6) 2_656 ?
P1 Pd1 2.278(2) . ?
P2 Pd1 2.2867(18) . ?
P3 Pd2 2.306(2) . ?
P4 Pd2 2.3011(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 116.5(8) . . ?
C2 C1 H1 121.7 . . ?
N1 C1 H1 121.7 . . ?
C3 C2 C1 128.7(8) . . ?
C3 C2 H2 115.6 . . ?
C1 C2 H2 115.6 . . ?
C2 C3 C6 127.6(8) . . ?
C2 C3 C4 113.1(7) . . ?
C6 C3 C4 119.2(8) . . ?
C5 C4 C3 118.5(7) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 124.1(8) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C3 C6 C11 125.2(8) . . ?
C3 C6 C7 121.5(8) . . ?
C11 C6 C7 113.2(8) . . ?
C8 C7 C6 119.6(8) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 127.7(8) . . ?
C7 C8 H8 116.2 . . ?
C9 C8 H8 116.2 . . ?
C8 C9 C12 126.1(8) . . ?
C8 C9 C10 115.4(7) . . ?
C12 C9 C10 118.4(8) . . ?
C11 C10 C9 117.9(8) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C6 126.2(9) . . ?
C10 C11 H11 116.9 . . ?
C6 C11 H11 116.9 . . ?
C13 C12 C9 131.3(7) . . ?
C13 C12 S1 116.0(6) . . ?
C9 C12 S1 112.6(5) . . ?
C12 C13 C14 127.4(8) . . ?
C12 C13 S2 116.6(6) . . ?
C14 C13 S2 115.9(6) . . ?
C15 C14 C19 120.8(9) . . ?
C15 C14 C13 119.1(8) . . ?
C19 C14 C13 119.9(8) . . ?
C14 C15 C16 120.4(9) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 118.4(9) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C18 C17 C16 120.9(8) . . ?
C18 C17 C20 120.0(8) . . ?
C16 C17 C20 119.0(8) . . ?
C17 C18 C19 119.5(10) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C14 C19 C18 119.2(9) . . ?
C14 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C21 C20 C23 118.9(7) . . ?
C21 C20 C17 120.4(8) . . ?
C23 C20 C17 120.7(8) . . ?
C22 C21 C20 120.2(8) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
N2 C22 C21 122.2(9) . . ?
N2 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C24 C23 C20 118.6(9) . . ?
C24 C23 H23 120.7 . . ?
C20 C23 H23 120.7 . . ?
C23 C24 N2 121.3(8) . . ?
C23 C24 H24 119.3 . . ?
N2 C24 H24 119.3 . . ?
C26 C25 S2 123.5(6) . . ?
C26 C25 S1 124.2(6) . . ?
S2 C25 S1 112.2(4) . . ?
C25 C26 C30 121.2(7) . . ?
C25 C26 C27 122.2(7) . . ?
C30 C26 C27 116.3(6) . . ?
C27 C27 C28 119.8(5) 6_565 . ?
C27 C27 C26 117.0(4) 6_565 . ?
C28 C27 C26 123.1(7) . . ?
C27 C28 C29 120.1(8) . . ?
C27 C28 H28 120 . . ?
C29 C28 H28 120 . . ?
C29 C29 C28 120.0(5) 6_565 . ?
C29 C29 H29 120 6_565 . ?
C28 C29 H29 120 . . ?
C31 C30 C26 126.6(7) . . ?
C31 C30 C30 117.7(4) . 6_565 ?
C26 C30 C30 115.6(4) . 6_565 ?
C30 C31 C32 123.6(7) . . ?
C30 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
C32 C32 C31 118.6(4) 6_565 . ?
C32 C32 H32 120.7 6_565 . ?
C31 C32 H32 120.7 . . ?
C34 C33 C38 119.7(8) . . ?
C34 C33 P1 121.8(8) . . ?
C38 C33 P1 118.5(6) . . ?
C35 C34 C33 123.1(12) . . ?
C35 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
C34 C35 C36 118.5(12) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C35 C36 C37 121.3(13) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 117.3(15) . . ?
C36 C37 H37 121.4 . . ?
C38 C37 H37 121.4 . . ?
C33 C38 C37 119.6(11) . . ?
C33 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C44 C39 C40 118.2(8) . . ?
C44 C39 P1 125.1(7) . . ?
C40 C39 P1 116.6(6) . . ?
C39 C40 C41 121.4(9) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C42 C41 C40 117.9(10) . . ?
C42 C41 H41 121.1 . . ?
C40 C41 H41 121.1 . . ?
C41 C42 C43 120.8(8) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 119.5(8) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C39 C44 C43 122.2(9) . . ?
C39 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C50 C45 C46 115.5(8) . . ?
C50 C45 P2 126.3(6) . . ?
C46 C45 P2 118.1(6) . . ?
C47 C46 C45 121.1(9) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 121.4(10) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C49 C48 C47 116.9(10) . . ?
C49 C48 H48 121.6 . . ?
C47 C48 H48 121.6 . . ?
C50 C49 C48 121.5(10) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C45 123.5(9) . . ?
C49 C50 H50 118.2 . . ?
C45 C50 H50 118.2 . . ?
C56 C51 C52 117.0(7) . . ?
C56 C51 P2 121.8(5) . . ?
C52 C51 P2 121.2(6) . . ?
C53 C52 C51 120.7(8) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 120.9(7) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C55 C54 C53 118.3(8) . . ?
C55 C54 H54 120.8 . . ?
C53 C54 H54 120.8 . . ?
C54 C55 C56 121.9(9) . . ?
C54 C55 H55 119 . . ?
C56 C55 H55 119 . . ?
C55 C56 C51 121.0(7) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
C58 C57 C61 105.9(8) . . ?
C58 C57 P1 129.6(7) . . ?
C61 C57 P1 124.5(7) . . ?
C58 C57 Fe1 70.1(5) . . ?
C61 C57 Fe1 70.6(5) . . ?
P1 C57 Fe1 123.6(5) . . ?
C57 C58 C59 104.8(9) . . ?
C57 C58 Fe1 67.8(4) . . ?
C59 C58 Fe1 68.4(6) . . ?
C57 C58 H58 127.6 . . ?
C59 C58 H58 127.6 . . ?
Fe1 C58 H58 127.8 . . ?
C60 C59 C58 109.8(9) . . ?
C60 C59 Fe1 74.8(8) . . ?
C58 C59 Fe1 67.3(5) . . ?
C60 C59 H59 125.1 . . ?
C58 C59 H59 125.1 . . ?
Fe1 C59 H59 124.3 . . ?
C59 C60 C61 109.8(10) . . ?
C59 C60 Fe1 67.8(8) . . ?
C61 C60 Fe1 67.6(6) . . ?
C59 C60 H60 125.1 . . ?
C61 C60 H60 125.1 . . ?
Fe1 C60 H60 131.3 . . ?
C60 C61 C57 109.5(9) . . ?
C60 C61 Fe1 73.2(7) . . ?
C57 C61 Fe1 66.3(5) . . ?
C60 C61 H61 125.3 . . ?
C57 C61 H61 125.3 . . ?
Fe1 C61 H61 126.8 . . ?
C63 C62 C66 109.0(8) . . ?
C63 C62 P2 127.5(7) . . ?
C66 C62 P2 123.1(6) . . ?
C63 C62 Fe1 68.0(6) . . ?
C66 C62 Fe1 71.8(5) . . ?
P2 C62 Fe1 120.7(4) . . ?
C62 C63 C64 110.1(9) . . ?
C62 C63 Fe1 72.5(8) . . ?
C64 C63 Fe1 73.3(7) . . ?
C62 C63 H63 124.9 . . ?
C64 C63 H63 124.9 . . ?
Fe1 C63 H63 120.9 . . ?
C63 C64 C65 106.6(9) . . ?
C63 C64 Fe1 64.8(7) . . ?
C65 C64 Fe1 71.0(6) . . ?
C63 C64 H64 126.7 . . ?
C65 C64 H64 126.7 . . ?
Fe1 C64 H64 128.9 . . ?
C66 C65 C64 106.8(8) . . ?
C66 C65 Fe1 69.0(4) . . ?
C64 C65 Fe1 68.4(5) . . ?
C66 C65 H65 126.6 . . ?
C64 C65 H65 126.6 . . ?
Fe1 C65 H65 127.5 . . ?
C65 C66 C62 107.4(8) . . ?
C65 C66 Fe1 70.9(4) . . ?
C62 C66 Fe1 66.7(4) . . ?
C65 C66 H66 126.3 . . ?
C62 C66 H66 126.3 . . ?
Fe1 C66 H66 127.6 . . ?
C68 C67 N3 120.5(8) . . ?
C68 C67 H67 119.7 . . ?
N3 C67 H67 119.7 . . ?
C67 C68 C69 124.8(9) . . ?
C67 C68 H68 117.6 . . ?
C69 C68 H68 117.6 . . ?
C68 C69 C70 115.6(8) . . ?
C68 C69 C72 128.2(9) . . ?
C70 C69 C72 116.1(9) . . ?
C71 C70 C69 118.9(9) . . ?
C71 C70 H70 120.6 . . ?
C69 C70 H70 120.6 . . ?
C70 C71 N3 120.9(10) . . ?
C70 C71 H71 119.6 . . ?
N3 C71 H71 119.6 . . ?
C73 C72 C77 118.5(13) . . ?
C73 C72 C69 119.4(10) . . ?
C77 C72 C69 121.2(9) . . ?
C72 C73 C74 121.2(16) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 H73 119.4 . . ?
C75 C74 C73 122.7(13) . . ?
C75 C74 H74 118.7 . . ?
C73 C74 H74 118.7 . . ?
C74 C75 C78 124.1(11) . . ?
C74 C75 C76 119.9(12) . . ?
C78 C75 C76 115.3(10) . . ?
C77 C76 C75 114.8(13) . . ?
C77 C76 H76 122.6 . . ?
C75 C76 H76 122.6 . . ?
C72 C77 C76 121.2(12) . . ?
C72 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C79 C78 C75 128.0(9) . . ?
C79 C78 S3 116.6(8) . . ?
C75 C78 S3 115.1(8) . . ?
C78 C79 C80 129.0(8) . . ?
C78 C79 S4 117.6(7) . . ?
C80 C79 S4 113.4(7) . . ?
C79 C80 C85 121.2(8) . . ?
C79 C80 C81 122.3(9) . . ?
C85 C80 C81 116.5(8) . . ?
C82 C81 C80 119.2(9) . . ?
C82 C81 H81 120.4 . . ?
C80 C81 H81 120.4 . . ?
C81 C82 C83 125.0(10) . . ?
C81 C82 H82 117.5 . . ?
C83 C82 H82 117.5 . . ?
C82 C83 C86 124.4(8) . . ?
C82 C83 C84 117.6(8) . . ?
C86 C83 C84 118.0(8) . . ?
C85 C84 C83 119.7(8) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C80 121.7(9) . . ?
C84 C85 H85 119.1 . . ?
C80 C85 H85 119.1 . . ?
C90 C86 C83 123.3(8) . . ?
C90 C86 C87 116.5(8) . . ?
C83 C86 C87 120.2(8) . . ?
C88 C87 C86 119.9(9) . . ?
C88 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
N4 C88 C87 123.9(8) . . ?
N4 C88 H88 118.1 . . ?
C87 C88 H88 118.1 . . ?
C90 C89 N4 123.4(8) . . ?
C90 C89 H89 118.3 . . ?
N4 C89 H89 118.3 . . ?
C89 C90 C86 118.8(9) . . ?
C89 C90 H90 120.6 . . ?
C86 C90 H90 120.6 . . ?
C92 C91 S3 126.0(6) . . ?
C92 C91 S4 122.2(7) . . ?
S3 C91 S4 111.8(4) . . ?
C91 C92 C93 123.4(7) . . ?
C91 C92 C96 119.4(8) . . ?
C93 C92 C96 117.2(7) . . ?
C94 C93 C92 126.3(8) . . ?
C94 C93 C93 117.8(5) . 6 ?
C92 C93 C93 115.9(4) . 6 ?
C95 C94 C93 122.3(9) . . ?
C95 C94 H94 118.8 . . ?
C93 C94 H94 118.8 . . ?
C94 C95 C95 119.9(6) . 6 ?
C94 C95 H95 120.1 . . ?
C95 C95 H95 120.1 6 . ?
C97 C96 C96 118.1(4) . 6 ?
C97 C96 C92 126.9(7) . . ?
C96 C96 C92 115.0(4) 6 . ?
C96 C97 C98 122.1(7) . . ?
C96 C97 H97 119 . . ?
C98 C97 H97 119 . . ?
C98 C98 C97 119.8(5) 6 . ?
C98 C98 H98 120.1 6 . ?
C97 C98 H98 120.1 . . ?
C100 C99 C104 122.4(11) . . ?
C100 C99 P3 120.2(9) . . ?
C104 C99 P3 117.2(10) . . ?
C99 C100 C101 123.6(14) . . ?
C99 C100 H100 118.2 . . ?
C101 C100 H100 118.2 . . ?
C100 C101 C102 114.0(17) . . ?
C100 C101 H101 123 . . ?
C102 C101 H101 123 . . ?
C103 C102 C101 117.6(15) . . ?
C103 C102 H102 121.2 . . ?
C101 C102 H102 121.2 . . ?
C102 C103 C104 124.0(15) . . ?
C102 C103 H103 118 . . ?
C104 C103 H103 118 . . ?
C99 C104 C103 117.3(13) . . ?
C99 C104 H104 121.4 . . ?
C103 C104 H104 121.4 . . ?
C110 C105 C106 122.8(10) . . ?
C110 C105 P3 122.1(8) . . ?
C106 C105 P3 114.6(8) . . ?
C107 C106 C105 115.9(12) . . ?
C107 C106 H106 122 . . ?
C105 C106 H106 122 . . ?
C106 C107 C108 121.3(11) . . ?
C106 C107 H107 119.3 . . ?
C108 C107 H107 119.3 . . ?
C109 C108 C107 121.4(10) . . ?
C109 C108 H108 119.3 . . ?
C107 C108 H108 119.3 . . ?
C108 C109 C110 119.4(11) . . ?
C108 C109 H109 120.3 . . ?
C110 C109 H109 120.3 . . ?
C105 C110 C109 118.7(9) . . ?
C105 C110 H110 120.6 . . ?
C109 C110 H110 120.6 . . ?
C112 C111 C116 118.5(8) . . ?
C112 C111 P4 122.4(7) . . ?
C116 C111 P4 118.9(6) . . ?
C113 C112 C111 123.2(9) . . ?
C113 C112 H112 118.4 . . ?
C111 C112 H112 118.4 . . ?
C112 C113 C114 119.5(9) . . ?
C112 C113 H113 120.3 . . ?
C114 C113 H113 120.3 . . ?
C115 C114 C113 117.8(9) . . ?
C115 C114 H114 121.1 . . ?
C113 C114 H114 121.1 . . ?
C116 C115 C114 121.7(10) . . ?
C116 C115 H115 119.1 . . ?
C114 C115 H115 119.1 . . ?
C115 C116 C111 119.2(8) . . ?
C115 C116 H116 120.4 . . ?
C111 C116 H116 120.4 . . ?
C118 C117 C122 116.6(9) . . ?
C118 C117 P4 122.7(7) . . ?
C122 C117 P4 120.7(7) . . ?
C119 C118 C117 125.5(9) . . ?
C119 C118 H118 117.3 . . ?
C117 C118 H118 117.3 . . ?
C120 C119 C118 118.0(12) . . ?
C120 C119 H119 121 . . ?
C118 C119 H119 121 . . ?
C119 C120 C121 122.8(13) . . ?
C119 C120 H120 118.6 . . ?
C121 C120 H120 118.6 . . ?
C122 C121 C120 116.2(11) . . ?
C122 C121 H121 121.9 . . ?
C120 C121 H121 121.9 . . ?
C121 C122 C117 120.6(9) . . ?
C121 C122 H122 119.7 . . ?
C117 C122 H122 119.7 . . ?
C127 C123 C124 108.8(11) . . ?
C127 C123 P3 125.2(9) . . ?
C124 C123 P3 125.9(9) . . ?
C127 C123 Fe2 67.8(7) . . ?
C124 C123 Fe2 71.2(6) . . ?
P3 C123 Fe2 123.5(5) . . ?
C123 C124 C125 98.3(13) . . ?
C123 C124 Fe2 66.2(6) . . ?
C125 C124 Fe2 68.0(8) . . ?
C123 C124 H124 130.9 . . ?
C125 C124 H124 130.9 . . ?
Fe2 C124 H124 126.5 . . ?
C126 C125 C124 108.5(17) . . ?
C126 C125 Fe2 65.6(16) . . ?
C124 C125 Fe2 67.8(8) . . ?
C126 C125 H125 125.8 . . ?
C124 C125 H125 125.8 . . ?
Fe2 C125 H125 132.6 . . ?
C125 C126 C127 115(2) . . ?
C125 C126 Fe2 81(2) . . ?
C127 C126 Fe2 69.8(11) . . ?
C125 C126 H126 122.5 . . ?
C127 C126 H126 122.5 . . ?
Fe2 C126 H126 118.2 . . ?
C123 C127 C126 108.8(16) . . ?
C123 C127 Fe2 73.5(8) . . ?
C126 C127 Fe2 68.3(13) . . ?
C123 C127 H127 125.6 . . ?
C126 C127 H127 125.6 . . ?
Fe2 C127 H127 124.2 . . ?
C129 C128 C132 108.0(8) . . ?
C129 C128 P4 124.7(7) . . ?
C132 C128 P4 127.2(7) . . ?
C129 C128 Fe2 69.9(6) . . ?
C132 C128 Fe2 70.8(5) . . ?
P4 C128 Fe2 122.8(4) . . ?
C128 C129 C130 112.8(10) . . ?
C128 C129 Fe2 70.9(7) . . ?
C130 C129 Fe2 73.2(8) . . ?
C128 C129 H129 123.6 . . ?
C130 C129 H129 123.6 . . ?
Fe2 C129 H129 123.9 . . ?
C129 C130 C131 107.5(9) . . ?
C129 C130 Fe2 68.1(7) . . ?
C131 C130 Fe2 69.2(7) . . ?
C129 C130 H130 126.3 . . ?
C131 C130 H130 126.3 . . ?
Fe2 C130 H130 128 . . ?
C132 C131 C130 105.4(9) . . ?
C132 C131 Fe2 69.1(5) . . ?
C130 C131 Fe2 69.1(6) . . ?
C132 C131 H131 127.3 . . ?
C130 C131 H131 127.3 . . ?
Fe2 C131 H131 126 . . ?
C128 C132 C131 106.3(9) . . ?
C128 C132 Fe2 67.5(4) . . ?
C131 C132 Fe2 69.7(5) . . ?
C128 C132 H132 126.9 . . ?
C131 C132 H132 126.9 . . ?
Fe2 C132 H132 127.4 . . ?
C63 Fe1 C57 107.6(4) . . ?
C63 Fe1 C62 39.5(4) . . ?
C57 Fe1 C62 109.9(3) . . ?
C63 Fe1 C58 113.4(4) . . ?
C57 Fe1 C58 42.1(4) . . ?
C62 Fe1 C58 141.6(4) . . ?
C63 Fe1 C59 148.2(6) . . ?
C57 Fe1 C59 71.6(4) . . ?
C62 Fe1 C59 172.0(5) . . ?
C58 Fe1 C59 44.3(4) . . ?
C63 Fe1 C61 135.2(4) . . ?
C57 Fe1 C61 43.1(4) . . ?
C62 Fe1 C61 109.0(4) . . ?
C58 Fe1 C61 70.0(4) . . ?
C59 Fe1 C61 66.5(5) . . ?
C63 Fe1 C64 41.9(4) . . ?
C57 Fe1 C64 136.4(4) . . ?
C62 Fe1 C64 68.0(4) . . ?
C58 Fe1 C64 111.7(4) . . ?
C59 Fe1 C64 116.6(5) . . ?
C61 Fe1 C64 176.9(4) . . ?
C63 Fe1 C66 68.5(3) . . ?
C57 Fe1 C66 140.6(3) . . ?
C62 Fe1 C66 41.5(3) . . ?
C58 Fe1 C66 176.7(3) . . ?
C59 Fe1 C66 132.7(4) . . ?
C61 Fe1 C66 110.8(4) . . ?
C64 Fe1 C66 67.7(4) . . ?
C63 Fe1 C65 69.5(4) . . ?
C57 Fe1 C65 176.8(4) . . ?
C62 Fe1 C65 68.7(4) . . ?
C58 Fe1 C65 137.5(4) . . ?
C59 Fe1 C65 110.2(4) . . ?
C61 Fe1 C65 139.9(4) . . ?
C64 Fe1 C65 40.6(4) . . ?
C66 Fe1 C65 40.0(3) . . ?
C63 Fe1 C60 173.7(4) . . ?
C57 Fe1 C60 69.9(4) . . ?
C62 Fe1 C60 135.2(4) . . ?
C58 Fe1 C60 68.9(4) . . ?
C59 Fe1 C60 37.4(5) . . ?
C61 Fe1 C60 39.2(4) . . ?
C64 Fe1 C60 143.6(4) . . ?
C66 Fe1 C60 109.5(4) . . ?
C65 Fe1 C60 113.2(4) . . ?
C126 Fe2 C127 41.9(6) . . ?
C126 Fe2 C129 175.8(7) . . ?
C127 Fe2 C129 134.5(4) . . ?
C126 Fe2 C128 137.2(8) . . ?
C127 Fe2 C128 109.1(5) . . ?
C129 Fe2 C128 39.2(3) . . ?
C126 Fe2 C123 67.6(6) . . ?
C127 Fe2 C123 38.7(4) . . ?
C129 Fe2 C123 110.8(4) . . ?
C128 Fe2 C123 111.2(3) . . ?
C126 Fe2 C132 110.8(7) . . ?
C127 Fe2 C132 112.7(5) . . ?
C129 Fe2 C132 67.7(4) . . ?
C128 Fe2 C132 41.7(3) . . ?
C123 Fe2 C132 140.7(4) . . ?
C126 Fe2 C130 145.0(7) . . ?
C127 Fe2 C130 172.8(5) . . ?
C129 Fe2 C130 38.7(4) . . ?
C128 Fe2 C130 66.8(4) . . ?
C123 Fe2 C130 136.1(5) . . ?
C132 Fe2 C130 68.6(4) . . ?
C126 Fe2 C131 113.8(6) . . ?
C127 Fe2 C131 143.7(5) . . ?
C129 Fe2 C131 68.0(5) . . ?
C128 Fe2 C131 69.3(4) . . ?
C123 Fe2 C131 177.6(5) . . ?
C132 Fe2 C131 41.2(4) . . ?
C130 Fe2 C131 41.7(5) . . ?
C126 Fe2 C124 67.9(8) . . ?
C127 Fe2 C124 68.9(6) . . ?
C129 Fe2 C124 113.8(5) . . ?
C128 Fe2 C124 141.6(4) . . ?
C123 Fe2 C124 42.6(4) . . ?
C132 Fe2 C124 176.2(4) . . ?
C130 Fe2 C124 110.3(5) . . ?
C131 Fe2 C124 135.6(4) . . ?
C126 Fe2 C125 33.9(8) . . ?
C127 Fe2 C125 64.8(6) . . ?
C129 Fe2 C125 149.8(7) . . ?
C128 Fe2 C125 171.0(7) . . ?
C123 Fe2 C125 68.7(4) . . ?
C132 Fe2 C125 132.9(4) . . ?
C130 Fe2 C125 119.9(7) . . ?
C131 Fe2 C125 111.2(5) . . ?
C124 Fe2 C125 44.2(6) . . ?
C5 N1 C1 118.8(7) . . ?
C5 N1 Pd1 119.5(6) . . ?
C1 N1 Pd1 120.5(6) . . ?
C22 N2 C24 118.5(7) . . ?
C22 N2 Pd1 121.0(6) . 2_757 ?
C24 N2 Pd1 120.4(5) . 2_757 ?
C67 N3 C71 119.1(8) . . ?
C67 N3 Pd2 121.9(6) . . ?
C71 N3 Pd2 118.2(6) . . ?
C88 N4 C89 117.2(7) . . ?
C88 N4 Pd2 125.7(5) . 2_656 ?
C89 N4 Pd2 115.8(6) . 2_656 ?
C57 P1 C39 105.9(4) . . ?
C57 P1 C33 107.4(4) . . ?
C39 P1 C33 104.5(4) . . ?
C57 P1 Pd1 118.9(2) . . ?
C39 P1 Pd1 109.1(3) . . ?
C33 P1 Pd1 110.0(3) . . ?
C51 P2 C45 103.8(3) . . ?
C51 P2 C62 107.8(4) . . ?
C45 P2 C62 104.8(4) . . ?
C51 P2 Pd1 108.9(2) . . ?
C45 P2 Pd1 108.8(3) . . ?
C62 P2 Pd1 121.3(3) . . ?
C99 P3 C123 111.6(5) . . ?
C99 P3 C105 105.1(5) . . ?
C123 P3 C105 95.9(5) . . ?
C99 P3 Pd2 107.9(4) . . ?
C123 P3 Pd2 121.3(3) . . ?
C105 P3 Pd2 113.6(3) . . ?
C117 P4 C128 103.7(4) . . ?
C117 P4 C111 104.5(4) . . ?
C128 P4 C111 107.9(4) . . ?
C117 P4 Pd2 108.5(3) . . ?
C128 P4 Pd2 118.7(2) . . ?
C111 P4 Pd2 112.3(3) . . ?
N1 Pd1 N2 84.6(2) . 2_757 ?
N1 Pd1 P1 172.54(16) . . ?
N2 Pd1 P1 88.00(19) 2_757 . ?
N1 Pd1 P2 87.76(15) . . ?
N2 Pd1 P2 172.17(19) 2_757 . ?
P1 Pd1 P2 99.54(7) . . ?
N3 Pd2 N4 84.0(3) . 2_656 ?
N3 Pd2 P4 87.3(2) . . ?
N4 Pd2 P4 170.3(2) 2_656 . ?
N3 Pd2 P3 171.7(2) . . ?
N4 Pd2 P3 87.9(2) 2_656 . ?
P4 Pd2 P3 100.87(8) . . ?
C25 S1 C12 96.3(3) . . ?
C25 S2 C13 96.6(4) . . ?
C91 S3 C78 95.8(4) . . ?
C79 S4 C91 95.7(4) . . ?


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 -0.037 -0.009 22005 4497 ' '
_platon_squeeze_details          
;
The unit cell contains anions (triflates)and solvent molecules which were not
 modelled but the corresponding scattering contribution were taken into account
 using SQUEEZE/PLATON procedure. The unit cell contains 1 void of 22005 A3
 containing about 4497 electrons from which 2336 electrons can be attributed to
 the 32 missing CF3SO3 anions in the unit cell. The others 2161 electrons can be
  attributed to solvent molecules. As the solvent composition is not well known,
 the anions and solvent parts have not been included in the calculation of the
 empirical formula, formula weight, density, linear absorption coefficient and 
 F(000).
;

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_properties_physical    Air-sensitive
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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 2235919'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;UNIV Angers, UMR CNRS
France
;
_audit_update_record             
;
2023-01-12 deposited with the CCDC.	2023-02-27 downloaded from the CCDC.
;

_audit_creation_date             2023-01-12T16:24:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         
'2(C92 H96 N4 O16 S4), 2(C24 Cl8 F12 Pd2), 52(C2 H3 N)'
_chemical_formula_sum            'C336 H348 Cl16 F24 N60 O32 Pd4 S8'
_chemical_formula_weight         7444

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   37.243(3)
_cell_length_b                   21.6678(18)
_cell_length_c                   48.958(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.987(7)
_cell_angle_gamma                90
_cell_volume                     37979(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    4113
_cell_measurement_theta_min      2.785
_cell_measurement_theta_max      62.46

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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.036
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             15360

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

_exptl_absorpt_coefficient_mu    3.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.42893
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      150.00(10)
_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  0.205
_diffrn_reflns_av_unetI/netI     0.2248
_diffrn_reflns_number            100431
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.658
_diffrn_reflns_theta_max         72.453
_diffrn_reflns_theta_full        70
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.958
_reflns_Friedel_coverage         0
_reflns_number_total             36043
_reflns_number_gt                6895
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_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
_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           full
_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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.000238(15)
_refine_ls_number_reflns         36043
_refine_ls_number_parameters     1449
_refine_ls_number_restraints     223
_refine_ls_R_factor_all          0.2731
_refine_ls_R_factor_gt           0.1458
_refine_ls_wR_factor_ref         0.4581
_refine_ls_wR_factor_gt          0.3611
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_restrained_S_all      0.843
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.097

#----------------------------------------------------------------------------#
#                   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'
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'
F F 0.0727 0.0534 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5317(5) 0.5504(6) 0.2668(3) 0.128(5) Uani 1 1 d . . . . .
C2 C 0.5012(4) 0.5841(5) 0.2565(3) 0.112(4) Uani 1 1 d . . . . .
C3 C 0.4894(4) 0.6274(6) 0.2750(2) 0.110(4) Uani 1 1 d . . . . .
C4 C 0.4896(5) 0.6145(7) 0.3044(4) 0.150(6) Uani 1 1 d . . . . .
H4 H 0.499326 0.576418 0.312945 0.18 Uiso 1 1 calc R U . . .
C5 C 0.4754(4) 0.6582(6) 0.3202(3) 0.118(4) Uani 1 1 d . . . . .
C6 C 0.4662(4) 0.7193(6) 0.3080(3) 0.118(4) Uani 1 1 d . . . . .
C7 C 0.4671(4) 0.7305(6) 0.2795(3) 0.129(5) Uani 1 1 d . . . . .
H7 H 0.460083 0.769946 0.271294 0.154 Uiso 1 1 calc R U . . .
C8 C 0.4781(4) 0.6844(7) 0.2632(3) 0.117(4) Uani 1 1 d . . . . .
C9 C 0.4768(4) 0.6977(7) 0.2342(3) 0.117(4) Uani 1 1 d . . . . .
C10 C 0.4662(4) 0.6435(6) 0.2152(3) 0.112(4) Uani 1 1 d . . . . .
C11 C 0.4441(4) 0.6472(7) 0.1882(3) 0.135(5) Uani 1 1 d . . . . .
H11 H 0.433464 0.685335 0.180423 0.163 Uiso 1 1 calc R U . . .
C12 C 0.4373(5) 0.5917(9) 0.1715(3) 0.137(6) Uani 1 1 d . . . . .
C13 C 0.4496(5) 0.5352(7) 0.1839(4) 0.123(5) Uani 1 1 d . . . . .
C14 C 0.4711(4) 0.5327(6) 0.2102(3) 0.111(4) Uani 1 1 d . . . . .
H14 H 0.481277 0.494362 0.218148 0.134 Uiso 1 1 calc R U . . .
C15 C 0.4791(4) 0.5876(7) 0.2268(3) 0.114(4) Uani 1 1 d . . . . .
C16 C 0.4916(4) 0.7498(6) 0.2254(2) 0.115(4) Uani 1 1 d . . . . .
C17 C 0.5975(4) 0.4971(6) 0.2675(3) 0.115(4) Uani 1 1 d . . . . .
C18 C 0.6024(4) 0.5199(5) 0.2933(4) 0.122(4) Uani 1 1 d . . . . .
C19 C 0.6244(4) 0.4669(6) 0.2558(3) 0.120(4) Uani 1 1 d . . . . .
C20 C 0.6194(4) 0.4088(7) 0.2451(3) 0.149(6) Uani 1 1 d . . . . .
H20 H 0.596527 0.388421 0.244075 0.179 Uiso 1 1 calc R U . . .
C21 C 0.6464(4) 0.3779(6) 0.2355(3) 0.120(4) Uani 1 1 d . . . . .
H21 H 0.64466 0.334669 0.23208 0.144 Uiso 1 1 calc R U . . .
C22 C 0.6754(4) 0.4110(7) 0.2313(3) 0.118(4) Uani 1 1 d . . . . .
C23 C 0.6800(4) 0.4717(7) 0.2412(3) 0.130(4) Uani 1 1 d . . . . .
H23 H 0.701682 0.49352 0.240189 0.156 Uiso 1 1 calc R U . . .
C24 C 0.6550(5) 0.5013(7) 0.2522(4) 0.152(6) Uani 1 1 d . . . . .
H24 H 0.658012 0.543647 0.257337 0.183 Uiso 1 1 calc R U . . .
C25 C 0.7050(4) 0.3793(7) 0.2222(3) 0.127(5) Uani 1 1 d . . . . .
C26 C 0.7119(5) 0.3183(8) 0.2245(3) 0.148(5) Uani 1 1 d . . . . .
H26 H 0.699116 0.295202 0.235431 0.177 Uiso 1 1 calc R U . . .
C27 C 0.7363(4) 0.2852(8) 0.2122(4) 0.167(7) Uani 1 1 d . . . . .
H27 H 0.739381 0.241867 0.214932 0.2 Uiso 1 1 calc R U . . .
C28 C 0.7502(5) 0.3761(9) 0.1954(3) 0.157(7) Uani 1 1 d . . . . .
H28 H 0.764689 0.398671 0.185595 0.189 Uiso 1 1 calc R U . . .
C29 C 0.7256(4) 0.4108(6) 0.2069(3) 0.140(5) Uani 1 1 d . . . . .
H29 H 0.723269 0.454154 0.204242 0.168 Uiso 1 1 calc R U . . .
C30 C 0.6366(5) 0.5174(6) 0.3176(3) 0.116(4) Uani 1 1 d . . . . .
C31 C 0.6563(5) 0.4639(7) 0.3226(4) 0.140(5) Uani 1 1 d . . . . .
H31 H 0.648909 0.428102 0.311216 0.169 Uiso 1 1 calc R U . . .
C32 C 0.6900(5) 0.4654(7) 0.3470(3) 0.129(5) Uani 1 1 d . . . . .
H32 H 0.704703 0.428956 0.350686 0.155 Uiso 1 1 calc R U . . .
C33 C 0.7013(4) 0.5112(7) 0.3635(3) 0.111(4) Uani 1 1 d . . . . .
C34 C 0.6805(6) 0.5634(11) 0.3592(4) 0.173(8) Uani 1 1 d . . . . .
H34 H 0.688148 0.597165 0.371853 0.208 Uiso 1 1 calc R U . . .
C35 C 0.6476(6) 0.5693(7) 0.3362(4) 0.155(6) Uani 1 1 d . . . . .
H35 H 0.633352 0.606375 0.333247 0.187 Uiso 1 1 calc R U . . .
C36 C 0.7336(5) 0.5104(8) 0.3848(3) 0.117(4) Uani 1 1 d . . . . .
C37 C 0.7476(5) 0.4603(8) 0.3996(3) 0.127(5) Uani 1 1 d . . . . .
H37 H 0.733237 0.423609 0.39504 0.153 Uiso 1 1 calc R U . . .
C38 C 0.7791(5) 0.4559(7) 0.4198(3) 0.134(5) Uani 1 1 d . . . . .
H38 H 0.785824 0.416651 0.428385 0.161 Uiso 1 1 calc R U . . .
C39 C 0.7934(4) 0.5582(7) 0.4173(3) 0.124(4) Uani 1 1 d . . . . .
H39 H 0.809237 0.592952 0.422916 0.149 Uiso 1 1 calc R U . . .
C40 C 0.7576(5) 0.5640(8) 0.3948(3) 0.146(5) Uani 1 1 d . . . . .
H40 H 0.750082 0.603376 0.386601 0.175 Uiso 1 1 calc R U . . .
C41 C 0.5248(4) 0.8266(6) 0.2002(3) 0.121(4) Uani 1 1 d . . . . .
C42 C 0.5317(5) 0.8462(7) 0.2258(4) 0.141(5) Uani 1 1 d . . . . .
C43 C 0.5569(5) 0.9024(8) 0.2390(4) 0.128(5) Uani 1 1 d . . . . .
C44 C 0.5519(4) 0.9585(6) 0.2249(3) 0.120(4) Uani 1 1 d . . . . .
H44 H 0.534046 0.963472 0.206948 0.144 Uiso 1 1 calc R U . . .
C45 C 0.5732(4) 1.0047(7) 0.2374(3) 0.117(4) Uani 1 1 d . . . . .
H45 H 0.570411 1.043027 0.227618 0.14 Uiso 1 1 calc R U . . .
C46 C 0.5979(4) 1.0017(6) 0.2623(4) 0.114(4) Uani 1 1 d . . . . .
C47 C 0.6049(4) 0.9466(8) 0.2789(3) 0.134(5) Uani 1 1 d . . . . .
H47 H 0.623664 0.944585 0.29653 0.161 Uiso 1 1 calc R U . . .
C48 C 0.5823(6) 0.8954(8) 0.2675(5) 0.170(8) Uani 1 1 d . . . . .
H48 H 0.583602 0.857983 0.277838 0.204 Uiso 1 1 calc DR U . . .
C49 C 0.6221(4) 1.0556(8) 0.2763(3) 0.127(5) Uani 1 1 d . . . . .
C50 C 0.6282(4) 1.1075(7) 0.2612(3) 0.137(5) Uani 1 1 d . . . . .
H50 H 0.617177 1.10961 0.241243 0.164 Uiso 1 1 calc R U . . .
C51 C 0.6506(5) 1.1570(8) 0.2754(4) 0.147(6) Uani 1 1 d . . . . .
H51 H 0.653889 1.192199 0.264748 0.176 Uiso 1 1 calc R U . . .
C52 C 0.6603(3) 1.1092(8) 0.3176(3) 0.126(4) Uani 1 1 d . . . . .
H52 H 0.671065 1.110318 0.337574 0.151 Uiso 1 1 calc R U . . .
C53 C 0.6383(4) 1.0589(6) 0.3055(4) 0.139(5) Uani 1 1 d . . . . .
H53 H 0.634301 1.026344 0.317295 0.167 Uiso 1 1 calc R U . . .
C54 C 0.5381(5) 0.8511(7) 0.1757(4) 0.141(5) Uani 1 1 d . . . . .
C55 C 0.5170(6) 0.8600(8) 0.1485(3) 0.174(7) Uani 1 1 d . . . . .
H55 H 0.491273 0.849083 0.143763 0.209 Uiso 1 1 calc R U . . .
C56 C 0.5308(5) 0.8835(7) 0.1279(3) 0.161(6) Uani 1 1 d . . . . .
H56 H 0.51445 0.890371 0.10947 0.193 Uiso 1 1 calc R U . . .
C57 C 0.5687(6) 0.8980(7) 0.1332(4) 0.147(6) Uani 1 1 d . . . . .
C58 C 0.5912(5) 0.8832(7) 0.1598(3) 0.147(6) Uani 1 1 d . . . . .
H58 H 0.617352 0.88899 0.16353 0.176 Uiso 1 1 calc R U . . .
C59 C 0.5770(5) 0.8596(7) 0.1822(3) 0.142(5) Uani 1 1 d . . . . .
H59 H 0.59307 0.850107 0.200386 0.171 Uiso 1 1 calc R U . . .
C60 C 0.5843(4) 0.9209(7) 0.1114(3) 0.123(4) Uani 1 1 d . . . . .
C61 C 0.5754(4) 0.9008(6) 0.0841(4) 0.135(5) Uani 1 1 d . . . . .
H61 H 0.555896 0.871265 0.078836 0.162 Uiso 1 1 calc R U . . .
C62 C 0.5920(6) 0.9189(8) 0.0628(4) 0.187(8) Uani 1 1 d . . . . .
H62 H 0.584963 0.900054 0.044567 0.224 Uiso 1 1 calc R U . . .
C63 C 0.6287(5) 0.9868(7) 0.0963(4) 0.158(6) Uani 1 1 d . . . . .
H63 H 0.646639 1.019076 0.100229 0.19 Uiso 1 1 calc R U . . .
C64 C 0.6145(5) 0.9653(7) 0.1178(3) 0.145(5) Uani 1 1 d . . . . .
H64 H 0.624572 0.979629 0.136742 0.174 Uiso 1 1 calc R U . . .
C65 C 0.4797(6) 0.5856(8) 0.3573(3) 0.181(7) Uani 1 1 d . U . . .
H65A H 0.506878 0.578242 0.364427 0.217 Uiso 1 1 calc R U . . .
H65B H 0.468702 0.554322 0.342597 0.217 Uiso 1 1 calc R U . . .
C66 C 0.4614(8) 0.5830(8) 0.3813(4) 0.275(13) Uani 1 1 d . U . . .
H66A H 0.435979 0.56593 0.37345 0.33 Uiso 1 1 calc R U . . .
H66B H 0.475533 0.552882 0.395388 0.33 Uiso 1 1 calc R U . . .
C67 C 0.4366(6) 0.6299(11) 0.4180(4) 0.225(10) Uani 1 1 d D . . . .
H67A H 0.44869 0.59895 0.432519 0.27 Uiso 1 1 calc R U . . .
H67B H 0.4105 0.616894 0.408992 0.27 Uiso 1 1 calc R U . . .
C68 C 0.4378(8) 0.6969(12) 0.4318(5) 0.310(16) Uani 1 1 d D U . . .
H68A H 0.431543 0.694866 0.450128 0.372 Uiso 1 1 calc R U . . .
H68B H 0.462936 0.715537 0.434989 0.372 Uiso 1 1 calc R U . . .
C69 C 0.4103(8) 0.8028(11) 0.4201(6) 0.34(2) Uani 1 1 d D . . . .
H69A H 0.430385 0.826531 0.415222 0.408 Uiso 1 1 calc R U . . .
H69B H 0.412213 0.807857 0.440573 0.408 Uiso 1 1 calc R U . . .
C70 C 0.3700(7) 0.8204(11) 0.4004(9) 0.36(2) Uani 1 1 d D . . . .
H70A H 0.354263 0.782859 0.397833 0.427 Uiso 1 1 calc R U . . .
H70B H 0.358832 0.850679 0.410901 0.427 Uiso 1 1 calc R U . . .
C71 C 0.3387(6) 0.8595(15) 0.3531(6) 0.276(16) Uani 1 1 d . . . . .
H71A H 0.33918 0.839537 0.335226 0.414 Uiso 1 1 calc R U . . .
H71B H 0.337039 0.904356 0.350369 0.414 Uiso 1 1 calc R U . . .
H71C H 0.316996 0.844888 0.358858 0.414 Uiso 1 1 calc R U . . .
C72 C 0.4418(4) 0.8182(6) 0.3137(3) 0.145(5) Uani 1 1 d D U . . .
H72A H 0.416294 0.813823 0.300787 0.174 Uiso 1 1 calc R U . . .
H72B H 0.458242 0.835294 0.3027 0.174 Uiso 1 1 calc R U . . .
C73 C 0.4415(6) 0.8618(7) 0.3391(3) 0.212(8) Uani 1 1 d D U . . .
H73A H 0.423671 0.894003 0.329286 0.255 Uiso 1 1 calc R U . . .
H73B H 0.427043 0.836602 0.349235 0.255 Uiso 1 1 calc R U . . .
C74 C 0.4581(18) 0.920(2) 0.3873(10) 0.742(3) Uani 1 1 d D U . . .
H74A H 0.468488 0.895524 0.404606 0.89 Uiso 1 1 calc R U . . .
H74B H 0.432334 0.934619 0.385628 0.89 Uiso 1 1 calc R U . . .
C75 C 0.4846(11) 0.970(3) 0.3812(15) 0.740(4) Uani 1 1 d D U . . .
H75A H 0.497463 0.992643 0.398679 0.888 Uiso 1 1 calc R U . . .
H75B H 0.503572 0.951207 0.372975 0.888 Uiso 1 1 calc R U . . .
C76 C 0.4777(12) 1.065(2) 0.3551(14) 0.741(4) Uani 1 1 d D U . . .
H76A H 0.499949 1.054168 0.348854 0.889 Uiso 1 1 calc R U . . .
H76B H 0.486422 1.089562 0.372909 0.889 Uiso 1 1 calc R U . . .
C77 C 0.4520(17) 1.106(3) 0.3323(8) 0.788(19) Uani 1 1 d D U . . .
H77A H 0.465091 1.120401 0.318376 0.946 Uiso 1 1 calc R U . . .
H77B H 0.429322 1.083156 0.322027 0.946 Uiso 1 1 calc R U . . .
C78 C 0.4066(18) 1.185(3) 0.3334(18) 0.87(8) Uani 1 1 d D U . . .
H78A H 0.401925 1.219947 0.344829 1.299 Uiso 1 1 calc R U . . .
H78B H 0.406719 1.200082 0.314545 1.299 Uiso 1 1 calc R U . . .
H78C H 0.386827 1.154323 0.331514 1.299 Uiso 1 1 calc R U . . .
C79 C 0.4619(5) 0.4328(8) 0.1732(4) 0.203(10) Uani 1 1 d D . . . .
H79A H 0.458226 0.412485 0.190287 0.243 Uiso 1 1 calc R U . . .
H79B H 0.488608 0.443329 0.176214 0.243 Uiso 1 1 calc R U . . .
C80 C 0.4460(7) 0.3941(10) 0.1457(4) 0.273(13) Uani 1 1 d D U . . .
H80A H 0.433796 0.421314 0.129606 0.327 Uiso 1 1 calc R U . . .
H80B H 0.46627 0.370975 0.140788 0.327 Uiso 1 1 calc R U . . .
C81 C 0.4408(11) 0.3063(17) 0.1703(9) 0.70(4) Uani 1 1 d D U . . .
H81A H 0.439287 0.313093 0.18996 0.841 Uiso 1 1 calc DR U . . .
H81B H 0.467347 0.308819 0.170352 0.841 Uiso 1 1 calc R U . . .
C82 C 0.4250(12) 0.2420(13) 0.1598(9) 0.66(5) Uani 1 1 d D U . . .
H82A H 0.40462 0.244581 0.141892 0.792 Uiso 1 1 calc R U . . .
H82B H 0.444668 0.213739 0.1572 0.792 Uiso 1 1 calc R U . . .
C83 C 0.3796(12) 0.259(3) 0.1859(10) 0.82(3) Uani 1 1 d D U . . .
H83A H 0.357992 0.250651 0.169209 0.989 Uiso 1 1 calc DR U . . .
H83B H 0.385265 0.303247 0.186547 0.989 Uiso 1 1 calc DR U . . .
C84 C 0.3702(15) 0.239(3) 0.2133(13) 0.82(3) Uani 1 1 d D U . . .
H84A H 0.361751 0.275305 0.221945 0.985 Uiso 1 1 calc DR U . . .
H84B H 0.349233 0.208886 0.208403 0.985 Uiso 1 1 calc R U . . .
C85 C 0.3802(15) 0.1669(10) 0.2448(7) 0.63(5) Uani 1 1 d D . . . .
H85A H 0.39675 0.14195 0.259738 0.95 Uiso 1 1 calc R U . . .
H85B H 0.362282 0.188975 0.252545 0.95 Uiso 1 1 calc R U . . .
H85C H 0.366767 0.140023 0.229228 0.95 Uiso 1 1 calc DR U . . .
C86 C 0.3991(5) 0.6520(11) 0.1327(4) 0.193(8) Uani 1 1 d . . . . .
H86A H 0.420792 0.677162 0.131615 0.231 Uiso 1 1 calc R U . . .
H86B H 0.386468 0.674061 0.145232 0.231 Uiso 1 1 calc R U . . .
C87 C 0.3720(5) 0.6472(14) 0.1031(4) 0.254(13) Uani 1 1 d . . . . .
H87A H 0.369644 0.686803 0.092618 0.305 Uiso 1 1 calc R U . . .
H87B H 0.379249 0.614129 0.091679 0.305 Uiso 1 1 calc R U . . .
C88 C 0.3050(7) 0.6335(16) 0.0847(5) 0.286(14) Uani 1 1 d . U . . .
H88A H 0.306455 0.672853 0.074828 0.343 Uiso 1 1 calc R U . . .
H88B H 0.308267 0.599563 0.072053 0.343 Uiso 1 1 calc R U . . .
C89 C 0.2678(9) 0.6283(16) 0.0891(8) 0.342(18) Uani 1 1 d . U . . .
H89A H 0.248083 0.6245 0.070868 0.41 Uiso 1 1 calc R U . . .
H89B H 0.262124 0.663408 0.100104 0.41 Uiso 1 1 calc R U . . .
C90 C 0.2418(9) 0.5563(12) 0.1206(7) 0.287(14) Uani 1 1 d D U . . .
H90A H 0.243749 0.586083 0.136282 0.344 Uiso 1 1 calc R U . . .
H90B H 0.217222 0.561332 0.106487 0.344 Uiso 1 1 calc R U . . .
C91 C 0.2472(9) 0.4904(13) 0.1318(6) 0.314(16) Uani 1 1 d D U . . .
H91A H 0.223456 0.47109 0.132659 0.377 Uiso 1 1 calc R U . . .
H91B H 0.259702 0.463922 0.120656 0.377 Uiso 1 1 calc R U . . .
C92 C 0.2756(8) 0.4481(15) 0.1768(8) 0.40(3) Uani 1 1 d D . . . .
H92A H 0.291859 0.455759 0.195915 0.604 Uiso 1 1 calc R U . . .
H92B H 0.251026 0.434496 0.177964 0.604 Uiso 1 1 calc R U . . .
H92C H 0.286726 0.41588 0.167583 0.604 Uiso 1 1 calc R U . . .
C93 C 0.8318(4) 0.2245(6) 0.1663(3) 0.128(5) Uani 1 1 d . . . . .
C94 C 0.8641(4) 0.2018(6) 0.1836(3) 0.127(5) Uani 1 1 d . . . . .
C95 C 0.8910(4) 0.1709(7) 0.1750(4) 0.134(5) Uani 1 1 d . . . . .
C96 C 0.8865(5) 0.1651(8) 0.1462(5) 0.148(6) Uani 1 1 d . . . . .
C97 C 0.8577(6) 0.1855(11) 0.1286(4) 0.186(8) Uani 1 1 d . . . . .
C98 C 0.8299(5) 0.2181(7) 0.1384(4) 0.149(6) Uani 1 1 d . . . . .
C99 C 0.7604(6) 0.2006(7) 0.1666(4) 0.143(6) Uani 1 1 d . . . . .
C100 C 0.7588(6) 0.1495(9) 0.1807(3) 0.142(6) Uani 1 1 d . . . . .
C101 C 0.7344(7) 0.0962(9) 0.1728(5) 0.157(7) Uani 1 1 d . . . . .
C102 C 0.7078(6) 0.1001(19) 0.1527(5) 0.216(16) Uani 1 1 d . . . . .
C103 C 0.7088(6) 0.1583(11) 0.1352(3) 0.166(8) Uani 1 1 d . . . . .
C104 C 0.7329(8) 0.2066(11) 0.1431(6) 0.199(13) Uani 1 1 d . . . . .
C105 C 0.8316(5) 0.4683(10) 0.4884(3) 0.164(7) Uani 1 1 d . . . . .
C106 C 0.8257(4) 0.4098(8) 0.4941(3) 0.130(5) Uani 1 1 d . . . . .
C107 C 0.8075(4) 0.3910(6) 0.5116(3) 0.115(4) Uani 1 1 d . . . . .
C108 C 0.7933(5) 0.4292(9) 0.5276(3) 0.141(5) Uani 1 1 d . . . . .
C109 C 0.7954(5) 0.4884(9) 0.5231(3) 0.152(6) Uani 1 1 d . . . . .
C110 C 0.8154(5) 0.5084(9) 0.5038(4) 0.151(6) Uani 1 1 d . . . . .
C111 C 0.9029(3) 0.5041(8) 0.4904(2) 0.169(7) Uani 1 1 d DG U . . .
C112 C 0.9175(3) 0.5503(5) 0.5101(3) 0.133(5) Uani 1 1 d G . . . .
C113 C 0.9529(3) 0.5434(5) 0.5288(2) 0.272(14) Uani 1 1 d DG U . . .
C114 C 0.9736(2) 0.4904(7) 0.5279(2) 0.208(13) Uani 1 1 d DG . . . .
C115 C 0.9589(4) 0.4443(5) 0.5083(3) 0.233(13) Uani 1 1 d G U . . .
C116 C 0.9236(4) 0.4512(6) 0.4895(2) 0.262(14) Uani 1 1 d G U . . .
N1 N 0.7551(3) 0.3157(6) 0.1969(3) 0.135(4) Uani 1 1 d . . . . .
N2 N 0.8028(3) 0.5041(7) 0.4293(2) 0.120(3) Uani 1 1 d . . . . .
N3 N 0.6665(4) 1.1554(4) 0.3019(3) 0.122(4) Uani 1 1 d . . . . .
N4 N 0.6173(4) 0.9625(7) 0.0688(3) 0.156(5) Uani 1 1 d . . . . .
O1 O 0.4718(3) 0.6499(4) 0.34550(19) 0.137(3) Uani 1 1 d . . . . .
O2 O 0.4580(5) 0.6376(7) 0.3961(3) 0.258(8) Uani 1 1 d D U . . .
O3 O 0.4102(5) 0.7321(10) 0.4112(3) 0.282(9) Uani 1 1 d D . . . .
O4 O 0.3671(10) 0.8469(16) 0.3714(6) 0.409(19) Uani 1 1 d . U . . .
O5 O 0.4562(3) 0.7572(5) 0.3262(2) 0.143(3) Uani 1 1 d . . . . .
O6 O 0.4643(7) 0.8960(14) 0.3617(6) 0.483(14) Uani 1 1 d D U . . .
O7 O 0.4602(12) 1.010(2) 0.3611(12) 0.741(3) Uani 1 1 d D U . . .
O8 O 0.4421(18) 1.158(3) 0.3472(11) 0.83(2) Uani 1 1 d D U . . .
O9 O 0.4375(3) 0.4859(6) 0.1643(2) 0.160(4) Uani 1 1 d . . . . .
O10 O 0.4196(6) 0.3527(12) 0.1518(7) 0.51(2) Uani 1 1 d D U . . .
O11 O 0.4114(11) 0.2240(14) 0.1832(8) 0.63(3) Uani 1 1 d D U . . .
O12 O 0.4019(11) 0.210(3) 0.2343(11) 0.80(3) Uani 1 1 d D U . . .
O13 O 0.4125(4) 0.5931(5) 0.1457(3) 0.148(3) Uani 1 1 d . . . . .
O14 O 0.3367(4) 0.6312(8) 0.1112(3) 0.219(6) Uani 1 1 d . . . . .
O15 O 0.2737(5) 0.5656(9) 0.1068(4) 0.242(7) Uani 1 1 d . U . . .
O16 O 0.2716(6) 0.5051(9) 0.1600(5) 0.287(10) Uani 1 1 d D U . . .
F1 F 0.8707(3) 0.2087(3) 0.21248(18) 0.144(3) Uani 1 1 d . . . . .
F2 F 0.7987(3) 0.2396(5) 0.1180(2) 0.185(4) Uani 1 1 d . . . . .
F3 F 0.9128(3) 0.1343(5) 0.1361(2) 0.203(4) Uani 1 1 d . . . . .
F4 F 0.7875(3) 0.1426(4) 0.2053(2) 0.167(3) Uani 1 1 d . . . . .
F5 F 0.7264(3) 0.2552(5) 0.1269(2) 0.171(4) Uani 1 1 d . . . . .
F6 F 0.6862(4) 0.0533(5) 0.1439(3) 0.209(5) Uani 1 1 d . . . . .
F7 F 0.8183(3) 0.5740(4) 0.50061(18) 0.168(3) Uani 1 1 d . . . . .
F8 F 0.8417(2) 0.3676(4) 0.47932(16) 0.154(3) Uani 1 1 d . . . . .
F9 F 0.7740(2) 0.4076(3) 0.54497(17) 0.142(3) Uani 1 1 d . . . . .
F10 F 0.8934(4) 0.6033(6) 0.5086(3) 0.244(6) Uani 1 1 d . . . . .
F11 F 0.9179(3) 0.4051(6) 0.4721(2) 0.204(4) Uani 1 1 d . . . . .
F12 F 1.0049(3) 0.5027(5) 0.54994(18) 0.179(4) Uani 1 1 d D . . . .
S1 S 0.55079(12) 0.49824(16) 0.24493(8) 0.1297(12) Uani 1 1 d . . . . .
S2 S 0.56215(11) 0.55045(16) 0.30196(8) 0.1282(12) Uani 1 1 d . . . . .
S3 S 0.49664(12) 0.76132(16) 0.19159(8) 0.1292(12) Uani 1 1 d . . . . .
S4 S 0.51012(13) 0.81001(16) 0.24953(8) 0.1397(14) Uani 1 1 d . . . . .
Pd1 Pd 0.79530(3) 0.27269(5) 0.18093(2) 0.1298(5) Uani 1 1 d . . . . .
Pd2 Pd 0.85593(4) 0.50302(7) 0.45977(2) 0.1544(6) Uani 1 1 d D . . . .
Cl1 Cl 0.92792(13) 0.13627(18) 0.19903(10) 0.1584(15) Uani 1 1 d . . . . .
Cl2 Cl 0.84962(17) 0.1774(4) 0.09199(12) 0.269(3) Uani 1 1 d . . . . .
Cl3 Cl 0.74299(18) 0.0324(2) 0.19609(13) 0.211(2) Uani 1 1 d . . . . .
Cl4 Cl 0.67064(15) 0.1571(2) 0.10379(11) 0.1898(19) Uani 1 1 d . . . . .
Cl5 Cl 0.77666(15) 0.5433(2) 0.54139(10) 0.1725(17) Uani 1 1 d . . . . .
Cl6 Cl 0.80485(13) 0.30958(19) 0.51757(9) 0.1604(15) Uani 1 1 d . . . . .
Cl7 Cl 0.9652(2) 0.6080(4) 0.55420(17) 0.283(4) Uani 1 1 d D . . . .
Cl8 Cl 0.9921(2) 0.3900(3) 0.51351(16) 0.244(3) 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
C1 C2 1.328(18) . ?
C1 S2 1.782(16) . ?
C1 S1 1.829(13) . ?
C2 C3 1.455(16) . ?
C2 C15 1.462(18) . ?
C3 C8 1.378(16) . ?
C3 C4 1.464(17) . ?
C4 C5 1.414(16) . ?
C4 H4 0.95 . ?
C5 O1 1.293(12) . ?
C5 C6 1.455(16) . ?
C6 O5 1.337(14) . ?
C6 C7 1.427(16) . ?
C7 C8 1.407(16) . ?
C7 H7 0.95 . ?
C8 C9 1.437(16) . ?
C9 C16 1.377(16) . ?
C9 C10 1.484(17) . ?
C10 C11 1.355(18) . ?
C10 C15 1.368(16) . ?
C11 C12 1.433(19) . ?
C11 H11 0.95 . ?
C12 O13 1.347(17) . ?
C12 C13 1.39(2) . ?
C13 C14 1.318(18) . ?
C13 O9 1.424(16) . ?
C14 C15 1.423(16) . ?
C14 H14 0.95 . ?
C16 S3 1.735(10) . ?
C16 S4 1.767(14) . ?
C17 C18 1.320(17) . ?
C17 C19 1.443(17) . ?
C17 S1 1.785(14) . ?
C18 C30 1.488(19) . ?
C18 S2 1.793(12) . ?
C19 C20 1.355(17) . ?
C19 C24 1.412(17) . ?
C20 C21 1.393(17) . ?
C20 H20 0.95 . ?
C21 C22 1.358(17) . ?
C21 H21 0.95 . ?
C22 C23 1.397(17) . ?
C22 C25 1.470(17) . ?
C23 C24 1.356(16) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C26 1.345(17) . ?
C25 C29 1.389(17) . ?
C26 C27 1.417(17) . ?
C26 H26 0.95 . ?
C27 N1 1.334(16) . ?
C27 H27 0.95 . ?
C28 N1 1.321(18) . ?
C28 C29 1.415(19) . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
C30 C31 1.358(17) . ?
C30 C35 1.432(19) . ?
C31 C32 1.47(2) . ?
C31 H31 0.95 . ?
C32 C33 1.278(18) . ?
C32 H32 0.95 . ?
C33 C34 1.35(2) . ?
C33 C36 1.360(19) . ?
C34 C35 1.42(2) . ?
C34 H34 0.95 . ?
C35 H35 0.95 . ?
C36 C37 1.330(19) . ?
C36 C40 1.46(2) . ?
C37 C38 1.31(2) . ?
C37 H37 0.95 . ?
C38 N2 1.363(16) . ?
C38 H38 0.95 . ?
C39 N2 1.317(16) . ?
C39 C40 1.48(2) . ?
C39 H39 0.95 . ?
C40 H40 0.95 . ?
C41 C42 1.279(18) . ?
C41 C54 1.513(18) . ?
C41 S3 1.743(12) . ?
C42 C43 1.56(2) . ?
C42 S4 1.769(13) . ?
C43 C44 1.388(18) . ?
C43 C48 1.46(2) . ?
C44 C45 1.317(16) . ?
C44 H44 0.95 . ?
C45 C46 1.311(18) . ?
C45 H45 0.95 . ?
C46 C47 1.427(19) . ?
C46 C49 1.519(18) . ?
C47 C48 1.41(2) . ?
C47 H47 0.95 . ?
C48 H48 0.95 . ?
C49 C53 1.391(19) . ?
C49 C50 1.397(18) . ?
C50 C51 1.42(2) . ?
C50 H50 0.95 . ?
C51 N3 1.271(17) . ?
C51 H51 0.95 . ?
C52 N3 1.320(15) . ?
C52 C53 1.396(17) . ?
C52 H52 0.95 . ?
C53 H53 0.95 . ?
C54 C55 1.36(2) . ?
C54 C59 1.41(2) . ?
C55 C56 1.353(18) . ?
C55 H55 0.95 . ?
C56 C57 1.40(2) . ?
C56 H56 0.95 . ?
C57 C58 1.38(2) . ?
C57 C60 1.437(17) . ?
C58 C59 1.434(17) . ?
C58 H58 0.95 . ?
C59 H59 0.95 . ?
C60 C61 1.355(18) . ?
C60 C64 1.448(19) . ?
C61 C62 1.405(19) . ?
C61 H61 0.95 . ?
C62 N4 1.310(18) . ?
C62 H62 0.95 . ?
C63 C64 1.385(17) . ?
C63 N4 1.396(19) . ?
C63 H63 0.95 . ?
C64 H64 0.95 . ?
C65 O1 1.506(16) . ?
C65 C66 1.51(2) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 O2 1.413(19) . ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
C67 O2 1.512(9) . ?
C67 C68 1.60(3) . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C68 O3 1.443(10) . ?
C68 H68A 0.99 . ?
C68 H68B 0.99 . ?
C69 O3 1.59(2) . ?
C69 C70 1.593(17) . ?
C69 H69A 0.99 . ?
C69 H69B 0.99 . ?
C70 O4 1.51(4) . ?
C70 H70A 0.99 . ?
C70 H70B 0.99 . ?
C71 O4 1.22(4) . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 O5 1.494(14) . ?
C72 C73 1.566(9) . ?
C72 H72A 0.99 . ?
C72 H72B 0.99 . ?
C73 O6 1.407(10) . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C74 O6 1.434(10) . ?
C74 C75 1.541(7) . ?
C74 H74A 0.99 . ?
C74 H74B 0.99 . ?
C75 O7 1.431(7) . ?
C75 O6 1.91(7) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 O7 1.44(2) . ?
C76 C77 1.538(10) . ?
C76 H76A 0.99 . ?
C76 H76B 0.99 . ?
C77 O8 1.437(10) . ?
C77 H77A 0.99 . ?
C77 H77B 0.99 . ?
C78 O8 1.44(2) . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 O9 1.456(19) . ?
C79 C80 1.555(10) . ?
C79 H79A 0.99 . ?
C79 H79B 0.99 . ?
C80 O10 1.424(10) . ?
C80 H80A 0.99 . ?
C80 H80B 0.99 . ?
C81 O10 1.435(10) . ?
C81 C82 1.545(10) . ?
C81 H81A 0.99 . ?
C81 H81B 0.99 . ?
C82 O11 1.430(10) . ?
C82 H82A 0.99 . ?
C82 H82B 0.99 . ?
C83 O11 1.436(10) . ?
C83 C84 1.541(10) . ?
C83 H83A 0.99 . ?
C83 H83B 0.99 . ?
C84 O12 1.47(2) . ?
C84 H84A 0.99 . ?
C84 H84B 0.99 . ?
C85 O12 1.423(10) . ?
C85 H85A 0.98 . ?
C85 H85B 0.98 . ?
C85 H85C 0.98 . ?
C86 O13 1.45(2) . ?
C86 C87 1.53(2) . ?
C86 H86A 0.99 . ?
C86 H86B 0.99 . ?
C87 O14 1.52(2) . ?
C87 H87A 0.99 . ?
C87 H87B 0.99 . ?
C88 C89 1.46(3) . ?
C88 O14 1.49(2) . ?
C88 H88A 0.99 . ?
C88 H88B 0.99 . ?
C89 O15 1.59(3) . ?
C89 H89A 0.99 . ?
C89 H89B 0.99 . ?
C90 C91 1.524(10) . ?
C90 O15 1.53(3) . ?
C90 H90A 0.99 . ?
C90 H90B 0.99 . ?
C91 O16 1.464(17) . ?
C91 H91A 0.99 . ?
C91 H91B 0.99 . ?
C92 O16 1.468(16) . ?
C92 H92A 0.98 . ?
C92 H92B 0.98 . ?
C92 H92C 0.98 . ?
C93 C98 1.352(19) . ?
C93 C94 1.358(18) . ?
C93 Pd1 1.999(12) . ?
C94 C95 1.365(19) . ?
C94 F1 1.374(15) . ?
C95 C96 1.38(2) . ?
C95 Cl1 1.716(13) . ?
C96 C97 1.26(2) . ?
C96 F3 1.388(17) . ?
C97 C98 1.44(2) . ?
C97 Cl2 1.741(18) . ?
C98 F2 1.390(18) . ?
C99 C100 1.32(2) . ?
C99 C104 1.32(3) . ?
C99 Pd1 2.031(14) . ?
C100 F4 1.380(17) . ?
C100 C101 1.45(2) . ?
C101 C102 1.19(3) . ?
C101 Cl3 1.765(19) . ?
C102 F6 1.29(3) . ?
C102 C103 1.53(4) . ?
C103 C104 1.37(3) . ?
C103 Cl4 1.783(19) . ?
C104 F5 1.30(3) . ?
C105 C106 1.33(2) . ?
C105 C110 1.39(2) . ?
C105 Pd2 2.010(14) . ?
C106 C107 1.297(15) . ?
C106 F8 1.397(15) . ?
C107 C108 1.346(18) . ?
C107 Cl6 1.796(12) . ?
C108 C109 1.308(19) . ?
C108 F9 1.339(15) . ?
C109 C110 1.42(2) . ?
C109 Cl5 1.745(18) . ?
C110 F7 1.436(17) . ?
C111 C112 1.39 . ?
C111 C116 1.39 . ?
C111 Pd2 1.966(8) . ?
C112 C113 1.39 . ?
C112 F10 1.448(14) . ?
C113 C114 1.39 . ?
C113 Cl7 1.845(10) . ?
C114 F12 1.378(8) . ?
C114 C115 1.39 . ?
C115 C116 1.39 . ?
C115 Cl8 1.676(12) . ?
C116 F11 1.291(13) . ?
N1 Pd1 2.089(10) . ?
N2 Pd2 2.125(11) . ?
N3 Pd1 2.120(10) 7_665 ?
N4 Pd2 2.070(12) 7_665 ?

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
C2 C1 S2 128.1(11) . . ?
C2 C1 S1 123.2(12) . . ?
S2 C1 S1 108.6(9) . . ?
C1 C2 C3 119.5(14) . . ?
C1 C2 C15 126.4(13) . . ?
C3 C2 C15 113.8(12) . . ?
C8 C3 C2 115.2(11) . . ?
C8 C3 C4 120.1(11) . . ?
C2 C3 C4 124.7(12) . . ?
C5 C4 C3 120.6(13) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
O1 C5 C4 125.7(13) . . ?
O1 C5 C6 116.4(12) . . ?
C4 C5 C6 117.8(12) . . ?
O5 C6 C7 129.3(12) . . ?
O5 C6 C5 111.3(12) . . ?
C7 C6 C5 119.4(12) . . ?
C8 C7 C6 121.4(12) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C3 C8 C7 120.2(11) . . ?
C3 C8 C9 121.2(12) . . ?
C7 C8 C9 118.7(13) . . ?
C16 C9 C8 124.6(13) . . ?
C16 C9 C10 120.8(12) . . ?
C8 C9 C10 113.0(12) . . ?
C11 C10 C15 120.4(13) . . ?
C11 C10 C9 123.5(13) . . ?
C15 C10 C9 116.1(13) . . ?
C10 C11 C12 118.1(15) . . ?
C10 C11 H11 121 . . ?
C12 C11 H11 121 . . ?
O13 C12 C13 119.2(15) . . ?
O13 C12 C11 118.8(18) . . ?
C13 C12 C11 120.4(15) . . ?
C14 C13 C12 120.1(14) . . ?
C14 C13 O9 128.5(14) . . ?
C12 C13 O9 111.3(15) . . ?
C13 C14 C15 119.9(13) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 120.7(12) . . ?
C10 C15 C2 119.6(13) . . ?
C14 C15 C2 119.7(13) . . ?
C9 C16 S3 125.1(11) . . ?
C9 C16 S4 120.8(9) . . ?
S3 C16 S4 114.0(7) . . ?
C18 C17 C19 128.4(14) . . ?
C18 C17 S1 116.2(12) . . ?
C19 C17 S1 115.2(9) . . ?
C17 C18 C30 127.9(12) . . ?
C17 C18 S2 117.4(13) . . ?
C30 C18 S2 114.3(11) . . ?
C20 C19 C24 118.1(13) . . ?
C20 C19 C17 122.5(14) . . ?
C24 C19 C17 118.9(12) . . ?
C19 C20 C21 122.8(15) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C22 C21 C20 118.3(13) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C21 C22 C23 118.1(12) . . ?
C21 C22 C25 119.6(14) . . ?
C23 C22 C25 121.1(15) . . ?
C24 C23 C22 123.5(15) . . ?
C24 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C23 C24 C19 117.7(14) . . ?
C23 C24 H24 121.2 . . ?
C19 C24 H24 121.2 . . ?
C26 C25 C29 114.1(12) . . ?
C26 C25 C22 125.1(14) . . ?
C29 C25 C22 120.4(14) . . ?
C25 C26 C27 126.3(14) . . ?
C25 C26 H26 116.9 . . ?
C27 C26 H26 116.9 . . ?
N1 C27 C26 119.0(15) . . ?
N1 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
N1 C28 C29 126.7(13) . . ?
N1 C28 H28 116.6 . . ?
C29 C28 H28 116.6 . . ?
C25 C29 C28 117.9(14) . . ?
C25 C29 H29 121.1 . . ?
C28 C29 H29 121.1 . . ?
C31 C30 C35 120.9(16) . . ?
C31 C30 C18 118.4(14) . . ?
C35 C30 C18 120.7(14) . . ?
C30 C31 C32 115.0(14) . . ?
C30 C31 H31 122.5 . . ?
C32 C31 H31 122.5 . . ?
C33 C32 C31 126.1(14) . . ?
C33 C32 H32 117 . . ?
C31 C32 H32 117 . . ?
C32 C33 C34 118.4(16) . . ?
C32 C33 C36 122.9(15) . . ?
C34 C33 C36 118.6(16) . . ?
C33 C34 C35 122.0(16) . . ?
C33 C34 H34 119 . . ?
C35 C34 H34 119 . . ?
C34 C35 C30 117.6(16) . . ?
C34 C35 H35 121.2 . . ?
C30 C35 H35 121.2 . . ?
C37 C36 C33 124.0(16) . . ?
C37 C36 C40 110.9(15) . . ?
C33 C36 C40 125.1(16) . . ?
C38 C37 C36 127.2(17) . . ?
C38 C37 H37 116.4 . . ?
C36 C37 H37 116.4 . . ?
C37 C38 N2 124.1(16) . . ?
C37 C38 H38 118 . . ?
N2 C38 H38 118 . . ?
N2 C39 C40 118.9(13) . . ?
N2 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C36 C40 C39 121.3(15) . . ?
C36 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C42 C41 C54 129.7(13) . . ?
C42 C41 S3 116.8(11) . . ?
C54 C41 S3 113.5(11) . . ?
C41 C42 C43 126.9(12) . . ?
C41 C42 S4 119.4(14) . . ?
C43 C42 S4 113.7(12) . . ?
C44 C43 C48 122.1(15) . . ?
C44 C43 C42 119.5(17) . . ?
C48 C43 C42 118.1(17) . . ?
C45 C44 C43 116.9(15) . . ?
C45 C44 H44 121.6 . . ?
C43 C44 H44 121.6 . . ?
C46 C45 C44 125.0(14) . . ?
C46 C45 H45 117.5 . . ?
C44 C45 H45 117.5 . . ?
C45 C46 C47 122.9(13) . . ?
C45 C46 C49 124.0(15) . . ?
C47 C46 C49 113.1(16) . . ?
C48 C47 C46 115.8(16) . . ?
C48 C47 H47 122.1 . . ?
C46 C47 H47 122.1 . . ?
C47 C48 C43 117.0(15) . . ?
C47 C48 H48 121.5 . . ?
C43 C48 H48 121.5 . . ?
C53 C49 C50 114.5(15) . . ?
C53 C49 C46 122.5(15) . . ?
C50 C49 C46 122.9(15) . . ?
C49 C50 C51 120.6(15) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
N3 C51 C50 121.8(14) . . ?
N3 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
N3 C52 C53 121.5(14) . . ?
N3 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C49 C53 C52 120.9(15) . . ?
C49 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C55 C54 C59 118.9(15) . . ?
C55 C54 C41 126.8(17) . . ?
C59 C54 C41 114.1(16) . . ?
C56 C55 C54 123.2(18) . . ?
C56 C55 H55 118.4 . . ?
C54 C55 H55 118.4 . . ?
C55 C56 C57 121.2(16) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C58 C57 C56 116.2(12) . . ?
C58 C57 C60 121.2(18) . . ?
C56 C57 C60 122.2(17) . . ?
C57 C58 C59 123.4(15) . . ?
C57 C58 H58 118.3 . . ?
C59 C58 H58 118.3 . . ?
C54 C59 C58 116.6(15) . . ?
C54 C59 H59 121.7 . . ?
C58 C59 H59 121.7 . . ?
C61 C60 C57 125.7(17) . . ?
C61 C60 C64 113.1(14) . . ?
C57 C60 C64 121.0(15) . . ?
C60 C61 C62 127.2(15) . . ?
C60 C61 H61 116.4 . . ?
C62 C61 H61 116.4 . . ?
N4 C62 C61 118.0(16) . . ?
N4 C62 H62 121 . . ?
C61 C62 H62 121 . . ?
C64 C63 N4 121.9(16) . . ?
C64 C63 H63 119.1 . . ?
N4 C63 H63 119.1 . . ?
C63 C64 C60 119.6(16) . . ?
C63 C64 H64 120.2 . . ?
C60 C64 H64 120.2 . . ?
O1 C65 C66 104.5(13) . . ?
O1 C65 H65A 110.9 . . ?
C66 C65 H65A 110.9 . . ?
O1 C65 H65B 110.9 . . ?
C66 C65 H65B 110.9 . . ?
H65A C65 H65B 108.9 . . ?
O2 C66 C65 119.5(16) . . ?
O2 C66 H66A 107.4 . . ?
C65 C66 H66A 107.4 . . ?
O2 C66 H66B 107.4 . . ?
C65 C66 H66B 107.4 . . ?
H66A C66 H66B 107 . . ?
O2 C67 C68 103.8(18) . . ?
O2 C67 H67A 111 . . ?
C68 C67 H67A 111 . . ?
O2 C67 H67B 111 . . ?
C68 C67 H67B 111 . . ?
H67A C67 H67B 109 . . ?
O3 C68 C67 105(2) . . ?
O3 C68 H68A 110.8 . . ?
C67 C68 H68A 110.8 . . ?
O3 C68 H68B 110.8 . . ?
C67 C68 H68B 110.8 . . ?
H68A C68 H68B 108.9 . . ?
O3 C69 C70 97.8(17) . . ?
O3 C69 H69A 112.2 . . ?
C70 C69 H69A 112.2 . . ?
O3 C69 H69B 112.2 . . ?
C70 C69 H69B 112.2 . . ?
H69A C69 H69B 109.8 . . ?
O4 C70 C69 118(4) . . ?
O4 C70 H70A 107.8 . . ?
C69 C70 H70A 107.8 . . ?
O4 C70 H70B 107.8 . . ?
C69 C70 H70B 107.8 . . ?
H70A C70 H70B 107.1 . . ?
O4 C71 H71A 109.5 . . ?
O4 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O4 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O5 C72 C73 106.8(11) . . ?
O5 C72 H72A 110.4 . . ?
C73 C72 H72A 110.4 . . ?
O5 C72 H72B 110.4 . . ?
C73 C72 H72B 110.4 . . ?
H72A C72 H72B 108.6 . . ?
O6 C73 C72 144(2) . . ?
O6 C73 H73A 100.9 . . ?
C72 C73 H73A 100.9 . . ?
O6 C73 H73B 100.9 . . ?
C72 C73 H73B 100.9 . . ?
H73A C73 H73B 104.4 . . ?
O6 C74 C75 80(3) . . ?
O6 C74 H74A 115.3 . . ?
C75 C74 H74A 115.3 . . ?
O6 C74 H74B 115.3 . . ?
C75 C74 H74B 115.3 . . ?
H74A C74 H74B 112.3 . . ?
O7 C75 C74 104(2) . . ?
O7 C75 O6 94(4) . . ?
C74 C75 O6 47.6(16) . . ?
O7 C75 H75A 111 . . ?
C74 C75 H75A 111 . . ?
O6 C75 H75A 151.5 . . ?
O7 C75 H75B 111 . . ?
C74 C75 H75B 111 . . ?
O6 C75 H75B 71.5 . . ?
H75A C75 H75B 109 . . ?
O7 C76 C77 114(3) . . ?
O7 C76 H76A 108.8 . . ?
C77 C76 H76A 108.8 . . ?
O7 C76 H76B 108.8 . . ?
C77 C76 H76B 108.8 . . ?
H76A C76 H76B 107.7 . . ?
O8 C77 C76 106(2) . . ?
O8 C77 H77A 110.6 . . ?
C76 C77 H77A 110.6 . . ?
O8 C77 H77B 110.6 . . ?
C76 C77 H77B 110.6 . . ?
H77A C77 H77B 108.7 . . ?
O8 C78 H78A 109.5 . . ?
O8 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O8 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O9 C79 C80 96.4(16) . . ?
O9 C79 H79A 112.5 . . ?
C80 C79 H79A 112.5 . . ?
O9 C79 H79B 112.5 . . ?
C80 C79 H79B 112.5 . . ?
H79A C79 H79B 110 . . ?
O10 C80 C79 106.3(17) . . ?
O10 C80 H80A 110.5 . . ?
C79 C80 H80A 110.5 . . ?
O10 C80 H80B 110.5 . . ?
C79 C80 H80B 110.5 . . ?
H80A C80 H80B 108.7 . . ?
O10 C81 C82 109(2) . . ?
O10 C81 H81A 109.8 . . ?
C82 C81 H81A 109.8 . . ?
O10 C81 H81B 109.8 . . ?
C82 C81 H81B 109.8 . . ?
H81A C81 H81B 108.3 . . ?
O11 C82 C81 100(2) . . ?
O11 C82 H82A 111.9 . . ?
C81 C82 H82A 111.9 . . ?
O11 C82 H82B 111.9 . . ?
C81 C82 H82B 111.9 . . ?
H82A C82 H82B 109.6 . . ?
O11 C83 C84 109(2) . . ?
O11 C83 H83A 109.9 . . ?
C84 C83 H83A 109.9 . . ?
O11 C83 H83B 109.9 . . ?
C84 C83 H83B 109.9 . . ?
H83A C83 H83B 108.3 . . ?
O12 C84 C83 113(3) . . ?
O12 C84 H84A 108.9 . . ?
C83 C84 H84A 108.9 . . ?
O12 C84 H84B 108.9 . . ?
C83 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
O12 C85 H85A 109.5 . . ?
O12 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O12 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O13 C86 C87 114(2) . . ?
O13 C86 H86A 108.6 . . ?
C87 C86 H86A 108.6 . . ?
O13 C86 H86B 108.6 . . ?
C87 C86 H86B 108.6 . . ?
H86A C86 H86B 107.6 . . ?
O14 C87 C86 99.1(15) . . ?
O14 C87 H87A 111.9 . . ?
C86 C87 H87A 111.9 . . ?
O14 C87 H87B 111.9 . . ?
C86 C87 H87B 111.9 . . ?
H87A C87 H87B 109.6 . . ?
C89 C88 O14 115(3) . . ?
C89 C88 H88A 108.5 . . ?
O14 C88 H88A 108.5 . . ?
C89 C88 H88B 108.5 . . ?
O14 C88 H88B 108.5 . . ?
H88A C88 H88B 107.5 . . ?
C88 C89 O15 99(3) . . ?
C88 C89 H89A 112 . . ?
O15 C89 H89A 112 . . ?
C88 C89 H89B 112 . . ?
O15 C89 H89B 112 . . ?
H89A C89 H89B 109.7 . . ?
C91 C90 O15 104(3) . . ?
C91 C90 H90A 111 . . ?
O15 C90 H90A 111 . . ?
C91 C90 H90B 111 . . ?
O15 C90 H90B 111 . . ?
H90A C90 H90B 109 . . ?
O16 C91 C90 97(2) . . ?
O16 C91 H91A 112.4 . . ?
C90 C91 H91A 112.4 . . ?
O16 C91 H91B 112.4 . . ?
C90 C91 H91B 112.4 . . ?
H91A C91 H91B 109.9 . . ?
O16 C92 H92A 109.5 . . ?
O16 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O16 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C98 C93 C94 112.7(14) . . ?
C98 C93 Pd1 124.2(13) . . ?
C94 C93 Pd1 122.5(12) . . ?
C93 C94 C95 125.7(15) . . ?
C93 C94 F1 118.7(14) . . ?
C95 C94 F1 115.6(14) . . ?
C94 C95 C96 117.8(14) . . ?
C94 C95 Cl1 121.3(14) . . ?
C96 C95 Cl1 120.8(14) . . ?
C97 C96 C95 120.9(17) . . ?
C97 C96 F3 118.3(19) . . ?
C95 C96 F3 120.7(17) . . ?
C96 C97 C98 119.7(18) . . ?
C96 C97 Cl2 123.0(15) . . ?
C98 C97 Cl2 117.2(17) . . ?
C93 C98 F2 119.7(13) . . ?
C93 C98 C97 123.0(18) . . ?
F2 C98 C97 117.2(17) . . ?
C100 C99 C104 114.0(18) . . ?
C100 C99 Pd1 125.7(18) . . ?
C104 C99 Pd1 119.6(16) . . ?
C99 C100 F4 114(2) . . ?
C99 C100 C101 129.9(18) . . ?
F4 C100 C101 115.2(19) . . ?
C102 C101 C100 119(3) . . ?
C102 C101 Cl3 123(3) . . ?
C100 C101 Cl3 117(2) . . ?
C101 C102 F6 121(4) . . ?
C101 C102 C103 112(3) . . ?
F6 C102 C103 125(2) . . ?
C104 C103 C102 126(2) . . ?
C104 C103 Cl4 124(2) . . ?
C102 C103 Cl4 109.6(18) . . ?
F5 C104 C99 126(2) . . ?
F5 C104 C103 117(3) . . ?
C99 C104 C103 118(2) . . ?
C106 C105 C110 111.1(14) . . ?
C106 C105 Pd2 129.5(14) . . ?
C110 C105 Pd2 119.3(15) . . ?
C107 C106 C105 125.8(15) . . ?
C107 C106 F8 120.8(15) . . ?
C105 C106 F8 113.4(13) . . ?
C106 C107 C108 123.7(14) . . ?
C106 C107 Cl6 118.6(13) . . ?
C108 C107 Cl6 117.4(11) . . ?
C109 C108 F9 121.2(16) . . ?
C109 C108 C107 116.9(14) . . ?
F9 C108 C107 121.5(16) . . ?
C108 C109 C110 118.5(17) . . ?
C108 C109 Cl5 122.0(13) . . ?
C110 C109 Cl5 119.3(14) . . ?
C105 C110 C109 123.7(17) . . ?
C105 C110 F7 120.1(17) . . ?
C109 C110 F7 116.2(17) . . ?
C112 C111 C116 120 . . ?
C112 C111 Pd2 129.4(10) . . ?
C116 C111 Pd2 110.5(10) . . ?
C113 C112 C111 120 . . ?
C113 C112 F10 125.4(12) . . ?
C111 C112 F10 114.6(12) . . ?
C114 C113 C112 120 . . ?
C114 C113 Cl7 127.6(10) . . ?
C112 C113 Cl7 112.3(9) . . ?
F12 C114 C113 99.9(12) . . ?
F12 C114 C115 140.0(12) . . ?
C113 C114 C115 120 . . ?
C116 C115 C114 120 . . ?
C116 C115 Cl8 134.6(11) . . ?
C114 C115 Cl8 105.4(11) . . ?
F11 C116 C115 107.8(15) . . ?
F11 C116 C111 131.9(15) . . ?
C115 C116 C111 120 . . ?
C28 N1 C27 115.9(12) . . ?
C28 N1 Pd1 121.6(10) . . ?
C27 N1 Pd1 122.0(10) . . ?
C39 N2 C38 117.6(13) . . ?
C39 N2 Pd2 113.9(11) . . ?
C38 N2 Pd2 128.4(12) . . ?
C51 N3 C52 120.5(13) . . ?
C51 N3 Pd1 117.3(11) . 7_665 ?
C52 N3 Pd1 122.2(11) . 7_665 ?
C62 N4 C63 119.9(14) . . ?
C62 N4 Pd2 124.0(12) . 7_665 ?
C63 N4 Pd2 116.0(11) . 7_665 ?
C5 O1 C65 115.8(10) . . ?
C66 O2 C67 114.3(17) . . ?
C68 O3 C69 111.7(18) . . ?
C71 O4 C70 127(3) . . ?
C6 O5 C72 113.9(10) . . ?
C73 O6 C74 132(4) . . ?
C73 O6 C75 155(3) . . ?
C74 O6 C75 52.6(18) . . ?
C75 O7 C76 114(3) . . ?
C77 O8 C78 114(3) . . ?
C13 O9 C79 109.7(13) . . ?
C80 O10 C81 106.3(14) . . ?
C82 O11 C83 114(2) . . ?
C85 O12 C84 96(2) . . ?
C12 O13 C86 119.7(15) . . ?
C88 O14 C87 107.4(15) . . ?
C90 O15 C89 110(2) . . ?
C91 O16 C92 107(2) . . ?
C17 S1 C1 96.6(7) . . ?
C1 S2 C18 97.0(8) . . ?
C16 S3 C41 95.9(7) . . ?
C16 S4 C42 93.0(7) . . ?
C93 Pd1 C99 84.7(6) . . ?
C93 Pd1 N1 175.0(5) . . ?
C99 Pd1 N1 90.9(6) . . ?
C93 Pd1 N3 94.5(5) . 7_665 ?
C99 Pd1 N3 176.4(8) . 7_665 ?
N1 Pd1 N3 89.8(5) . 7_665 ?
C111 Pd2 C105 87.1(6) . . ?
C111 Pd2 N4 91.1(5) . 7_665 ?
C105 Pd2 N4 178.0(7) . 7_665 ?
C111 Pd2 N2 175.0(5) . . ?
C105 Pd2 N2 88.9(6) . . ?
N4 Pd2 N2 92.9(5) 7_665 . ?



# start Validation Reply Form
_vrf_PLAT026_platon_sq           
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        19% 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 with long exposure time.
;
_vrf_PLAT084_platon_sq           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.46 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
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_properties_physical    Air-sensitive
_refine_special_details          SQUEEZE
