# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2326106'
loop_
_audit_author_name
_audit_author_address
'Shobhana Krishnaswamy'
;IIT Madras
India
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C150 H162 Cl48 N18 O57 Pd3 S15'
_chemical_formula_weight         5630.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'

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

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

_cell_length_a                   22.6325(11)
_cell_length_b                   22.6325(11)
_cell_length_c                   30.888(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13702.0(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             5676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.841
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6324
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            213098
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.828
_diffrn_reflns_theta_max         25.051
_diffrn_reflns_theta_full        25.051
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             16148
_reflns_number_gt                11147
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker, Apex 3, 2016'
_computing_cell_refinement       'Bruker, Apex 3, 2016'
_computing_data_reduction        'Bruker, SAINT 2016'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP, (Farrugia, 2012)'
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1480P)²+36.9475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16148
_refine_ls_number_parameters     963
_refine_ls_number_restraints     443
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2781
_refine_ls_wR_factor_gt          0.2277
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.62079(4) 0.00001(4) 0.40939(6) 0.0478(3) Uani 1 1 d . . . . .
C1 C 0.6212(7) 0.1028(8) 0.4680(6) 0.075(4) Uani 1 1 d . . . . .
H1 H 0.575104 0.082143 0.459687 0.090 Uiso 1 1 calc R U . . .
C2 C 0.6476(7) 0.1584(7) 0.4966(5) 0.065(3) Uani 1 1 d . . . . .
H2 H 0.619911 0.174717 0.508028 0.078 Uiso 1 1 calc R U . . .
C3 C 0.7162(7) 0.1885(7) 0.5074(5) 0.073(4) Uani 1 1 d . . . . .
H3 H 0.735542 0.226515 0.525951 0.088 Uiso 1 1 calc R U . . .
C4 C 0.7557(6) 0.1643(6) 0.4919(4) 0.056(3) Uani 1 1 d . . . . .
C5 C 0.7266(6) 0.1086(6) 0.4629(4) 0.054(3) Uani 1 1 d . . . . .
H5 H 0.753997 0.092376 0.450923 0.064 Uiso 1 1 calc R U . . .
C6 C 0.8276(8) 0.1979(8) 0.5030(6) 0.081(4) Uani 1 1 d . . . . .
C7 C 0.9317(3) 0.2066(5) 0.4858(3) 0.058(3) Uani 1 1 d G . . . .
C8 C 0.9646(4) 0.1767(5) 0.5067(4) 0.102(6) Uani 1 1 d G . . . .
H8 H 0.938968 0.133616 0.519723 0.123 Uiso 1 1 calc R U . . .
C9 C 1.0355(4) 0.2105(5) 0.5083(4) 0.096(6) Uani 1 1 d G . . . .
H9 H 1.057730 0.190298 0.522355 0.115 Uiso 1 1 calc R U . . .
C10 C 1.0734(3) 0.2742(5) 0.4890(3) 0.058(3) Uani 1 1 d G . . . .
C11 C 1.0404(4) 0.3041(4) 0.4681(4) 0.076(4) Uani 1 1 d G . . . .
H11 H 1.066060 0.347164 0.455096 0.091 Uiso 1 1 calc R U . . .
C12 C 0.9696(4) 0.2703(5) 0.4666(4) 0.078(4) Uani 1 1 d G . . . .
H12 H 0.947298 0.290484 0.452465 0.094 Uiso 1 1 calc R U . . .
C13 C 1.1781(7) 0.3620(8) 0.5128(6) 0.073(4) Uani 1 1 d . . . . .
C14 C 1.2768(6) 0.3767(5) 0.4691(4) 0.051(3) Uani 1 1 d . . . . .
H14 H 1.246728 0.338123 0.452817 0.061 Uiso 1 1 calc R U . . .
C15 C 1.2528(8) 0.3974(7) 0.5024(6) 0.073(4) Uani 1 1 d . . . . .
C16 C 1.2968(8) 0.4513(8) 0.5289(6) 0.088(5) Uani 1 1 d . . . . .
H16 H 1.280268 0.463411 0.553251 0.106 Uiso 1 1 calc R U . . .
C17 C 1.3653(8) 0.4867(9) 0.5186(6) 0.094(6) Uani 1 1 d . . . . .
H17 H 1.395607 0.525469 0.534630 0.113 Uiso 1 1 calc R U . . .
C18 C 1.3890(7) 0.4645(7) 0.4843(6) 0.075(4) Uani 1 1 d . . . . .
H18 H 1.436012 0.486051 0.478527 0.090 Uiso 1 1 calc R U . . .
C19 C 0.6114(7) 0.0752(8) 0.3347(6) 0.076(4) Uani 1 1 d . . . . .
H19 H 0.564277 0.048112 0.339747 0.091 Uiso 1 1 calc R U . . .
C20 C 0.6346(8) 0.1228(10) 0.3017(7) 0.096(6) Uani 1 1 d . . . . .
H20 H 0.604339 0.132992 0.287117 0.116 Uiso 1 1 calc R U . . .
C21 C 0.7036(8) 0.1556(9) 0.2904(6) 0.091(5) Uani 1 1 d . . . . .
H21 H 0.719716 0.184075 0.265922 0.109 Uiso 1 1 calc R U . . .
C22 C 0.7479(8) 0.1448(8) 0.3164(5) 0.071(4) Uani 1 1 d . . . . .
C23 C 0.7225(6) 0.0992(6) 0.3506(4) 0.050(3) Uani 1 1 d . . . . .
H23 H 0.752003 0.090628 0.367398 0.060 Uiso 1 1 calc R U . . .
C24 C 0.8219(8) 0.1840(8) 0.3064(5) 0.074(4) Uani 1 1 d . . . . .
C25 C 0.9265(3) 0.2003(4) 0.3304(3) 0.058(3) Uani 1 1 d G . . . .
C26 C 0.9594(4) 0.2634(5) 0.3509(3) 0.071(4) Uani 1 1 d G . . . .
H26 H 0.933712 0.280764 0.363981 0.085 Uiso 1 1 calc R U . . .
C27 C 1.0302(4) 0.3007(4) 0.3522(3) 0.072(4) Uani 1 1 d G . . . .
H27 H 1.052482 0.343414 0.366067 0.087 Uiso 1 1 calc R U . . .
C28 C 1.0682(3) 0.2750(5) 0.3329(3) 0.060(3) Uani 1 1 d G . . . .
C29 C 1.0353(4) 0.2119(5) 0.3124(4) 0.094(6) Uani 1 1 d G . . . .
H29 H 1.061005 0.194556 0.299331 0.113 Uiso 1 1 calc R U . . .
C30 C 0.9645(4) 0.1746(5) 0.3111(4) 0.092(5) Uani 1 1 d G . . . .
H30 H 0.942235 0.131905 0.297245 0.111 Uiso 1 1 calc R U . . .
C31 C 1.1717(8) 0.3700(8) 0.3159(6) 0.079(4) Uani 1 1 d . . . . .
C32 C 1.2732(6) 0.3812(6) 0.3560(5) 0.055(3) Uani 1 1 d . . . . .
H32 H 1.246010 0.336928 0.367153 0.066 Uiso 1 1 calc R U . . .
C33 C 1.2448(6) 0.4091(7) 0.3275(5) 0.061(3) Uani 1 1 d . . . . .
C34 C 1.2839(8) 0.4724(7) 0.3117(5) 0.074(4) Uani 1 1 d . . . . .
H34 H 1.264315 0.491300 0.293507 0.089 Uiso 1 1 calc R U . . .
C35 C 1.3528(7) 0.5102(7) 0.3218(5) 0.071(4) Uani 1 1 d . . . . .
H35 H 1.381077 0.553494 0.309626 0.086 Uiso 1 1 calc R U . . .
C36 C 1.3781(7) 0.4810(7) 0.3509(6) 0.070(4) Uani 1 1 d . . . . .
H36 H 1.424137 0.506575 0.359309 0.084 Uiso 1 1 calc R U . . .
C37 C 0.8272(10) -0.0698(8) 0.4076(7) 0.096(5) Uani 1 1 d D U . . .
H37A H 0.873268 -0.060775 0.412470 0.144 Uiso 1 1 calc R U . A 1
H37B H 0.816069 -0.078741 0.377091 0.144 Uiso 1 1 calc R U . A 1
H37C H 0.795452 -0.109199 0.424427 0.144 Uiso 1 1 calc R U . A 1
C38 C 0.8981(8) 0.0699(8) 0.4101(7) 0.097(5) Uani 1 1 d D U . . .
H38A H 0.934651 0.060716 0.416395 0.145 Uiso 1 1 calc R U . B 1
H38B H 0.904367 0.108861 0.426893 0.145 Uiso 1 1 calc R U . B 1
H38C H 0.898593 0.079858 0.379456 0.145 Uiso 1 1 calc R U . B 1
C39 C 0.895(2) 0.3830(17) 0.5896(11) 0.210(15) Uani 1 1 d D U . . .
H39A H 0.878790 0.334898 0.584991 0.316 Uiso 1 1 calc R U . . .
H39B H 0.856589 0.390599 0.590955 0.316 Uiso 1 1 calc R U . . .
H39C H 0.920297 0.397400 0.616619 0.316 Uiso 1 1 calc R U . . .
C40 C 1.0022(11) 0.3950(15) 0.5478(12) 0.138(9) Uani 1 1 d D U . . .
H40A H 0.976175 0.346985 0.540420 0.207 Uiso 1 1 calc R U . . .
H40B H 1.021474 0.400050 0.576571 0.207 Uiso 1 1 calc R U . . .
H40C H 1.038714 0.418625 0.527004 0.207 Uiso 1 1 calc R U . . .
C41 C 0.4007(16) 0.0058(13) 0.2734(12) 0.158(13) Uani 1 1 d D . . . .
H41A H 0.351389 -0.017939 0.275680 0.237 Uiso 1 1 calc R U . C 1
H41B H 0.414611 0.031348 0.246480 0.237 Uiso 1 1 calc R U . C 1
H41C H 0.420609 0.036943 0.297585 0.237 Uiso 1 1 calc R U . C 1
C42 C 0.3841(17) -0.1080(16) 0.2305(10) 0.184(14) Uani 1 1 d D . . . .
H42A H 0.347706 -0.100156 0.221178 0.277 Uiso 1 1 calc R U . D 1
H42B H 0.364958 -0.155032 0.239753 0.277 Uiso 1 1 calc R U . D 1
H42C H 0.415344 -0.099068 0.206599 0.277 Uiso 1 1 calc R U . D 1
C45 C 0.5192(15) 0.1844(16) 0.3511(7) 0.167(11) Uani 1 1 d D U . . .
H45A H 0.528046 0.211836 0.325189 0.251 Uiso 1 1 calc R U . . .
H45B H 0.479742 0.139616 0.346399 0.251 Uiso 1 1 calc R U . . .
H45C H 0.558585 0.179809 0.357644 0.251 Uiso 1 1 calc R U . . .
C46 C 0.4179(8) 0.1734(12) 0.4039(8) 0.140(9) Uani 1 1 d D U . . .
H46A H 0.393483 0.194157 0.391197 0.210 Uiso 1 1 calc R U . . .
H46B H 0.410000 0.168656 0.434879 0.210 Uiso 1 1 calc R U . . .
H46C H 0.401819 0.128711 0.391145 0.210 Uiso 1 1 calc R U . . .
C47 C 0.7453(11) 0.0105(9) 0.5749(7) 0.144(11) Uani 1 1 d D . . . .
C48 C 0.7041(9) 0.2126(8) 0.6593(5) 0.106(6) Uani 1 1 d D . . . .
C49 C 0.7457(10) 0.0105(9) 0.7453(7) 0.138(10) Uani 1 1 d D . . . .
N1 N 0.6601(4) 0.0784(5) 0.4521(3) 0.051(2) Uani 1 1 d . . . . .
N2 N 1.3444(5) 0.4116(4) 0.4591(3) 0.052(2) Uani 1 1 d . . . . .
N3 N 0.6556(5) 0.0674(5) 0.3597(4) 0.057(3) Uani 1 1 d . . . . .
N4 N 1.3401(4) 0.4186(4) 0.3673(3) 0.052(2) Uani 1 1 d . . . . .
N5 N 1.000000 0.000000 0.4884(15) 0.125(10) Uani 1 3 d DS TU P . .
N6 N 0.666667 0.333333 0.5281(8) 0.083(6) Uani 1 3 d S T P . .
N7 N 0.333333 -0.333333 0.2901(9) 0.085(6) Uani 1 3 d S T P . .
N8 N 0.4438(11) 0.0001(12) 0.4119(9) 0.143(7) Uani 1 1 d D U . . .
O1 O 0.8547(5) 0.2435(8) 0.5286(5) 0.117(5) Uani 1 1 d . . . . .
O2 O 0.8619(4) 0.1715(5) 0.4817(3) 0.068(2) Uani 1 1 d . . . . .
O3 O 1.1440(4) 0.3067(5) 0.4875(3) 0.066(2) Uani 1 1 d . . . . .
O4 O 1.1520(5) 0.3820(6) 0.5381(4) 0.092(4) Uani 1 1 d . . . . .
O5 O 0.8477(5) 0.2296(7) 0.2807(4) 0.097(4) Uani 1 1 d . . . . .
O6 O 0.8565(4) 0.1630(5) 0.3311(3) 0.063(2) Uani 1 1 d . . . . .
O7 O 1.1377(4) 0.3092(5) 0.3369(3) 0.069(2) Uani 1 1 d . . . . .
O8 O 1.1457(6) 0.3894(8) 0.2909(5) 0.118(5) Uani 1 1 d . . . . .
O9 O 0.7595(3) 0.0004(4) 0.4087(4) 0.0517(18) Uani 1 1 d D U . . .
O10 O 0.9873(12) 0.5040(10) 0.5574(10) 0.188(9) Uani 1 1 d D U . . .
O11 O 0.5015(12) -0.0134(13) 0.2597(12) 0.218(15) Uani 1 1 d D . . . .
O13 O 0.5392(15) 0.2080(17) 0.4339(8) 0.278(14) Uani 1 1 d D U . . .
O14 O 0.9482(19) -0.002(2) 0.4729(15) 0.30(2) Uani 1 1 d D U . . .
O15 O 0.7220(8) 0.3360(7) 0.5304(5) 0.118(5) Uani 1 1 d . . . . .
O16 O 0.3351(7) -0.2783(8) 0.2876(6) 0.119(5) Uani 1 1 d . . . . .
O17 O 0.4018(16) -0.0011(17) 0.3861(13) 0.281(17) Uani 1 1 d D U . . .
O18 O 0.4954(9) 0.0014(11) 0.4043(9) 0.170(8) Uani 1 1 d D U . . .
O19 O 0.4300(18) 0.0010(17) 0.4533(10) 0.264(16) Uani 1 1 d D U . . .
S1 S 0.8212(3) -0.0001(3) 0.4232(4) 0.056(3) Uani 0.50(2) 1 d D U P E 1
S1' S 0.8215(3) 0.0001(3) 0.3948(4) 0.056(3) Uani 0.50(2) 1 d D . P E 2
S2 S 0.9484(5) 0.4301(5) 0.5470(4) 0.177(3) Uani 1 1 d D U . . .
S3 S 0.4286(6) -0.0530(5) 0.2740(4) 0.118(5) Uani 0.63(3) 1 d D . P F 1
S3' S 0.4401(16) -0.0213(16) 0.2351(10) 0.212(19) Uani 0.37(3) 1 d D . P F 2
S4 S 1.2308(11) 0.5101(11) 0.4291(7) 0.121(5) Uani 0.54(4) 1 d D U P G 1
O12 O 1.224(3) 0.555(2) 0.3924(13) 0.196(15) Uani 0.54(4) 1 d D U P G 1
C43 C 1.179(2) 0.4259(13) 0.4144(12) 0.100(11) Uani 0.54(4) 1 d D U P G 1
H43A H 1.181376 0.396503 0.436261 0.150 Uiso 0.54(4) 1 calc R U P G 1
H43B H 1.132141 0.416363 0.411936 0.150 Uiso 0.54(4) 1 calc R U P G 1
H43C H 1.193763 0.417644 0.386782 0.150 Uiso 0.54(4) 1 calc R U P G 1
C44 C 1.178(3) 0.516(2) 0.4714(12) 0.141(18) Uani 0.54(4) 1 d D U P G 1
H44A H 1.177357 0.489744 0.496463 0.212 Uiso 0.54(4) 1 calc R U P G 1
H44B H 1.195808 0.563086 0.479563 0.212 Uiso 0.54(4) 1 calc R U P G 1
H44C H 1.131420 0.497331 0.460701 0.212 Uiso 0.54(4) 1 calc R U P G 1
S4' S 1.2122(19) 0.4949(15) 0.4168(11) 0.162(10) Uani 0.46(4) 1 d D U P G 2
O12' O 1.183(3) 0.517(2) 0.3808(13) 0.158(13) Uani 0.46(4) 1 d D U P G 2
C43' C 1.159(4) 0.4081(16) 0.4267(18) 0.145(18) Uani 0.46(4) 1 d D U P G 2
H43D H 1.177953 0.393752 0.449763 0.217 Uiso 0.46(4) 1 calc R U P G 2
H43E H 1.114091 0.399764 0.435110 0.217 Uiso 0.46(4) 1 calc R U P G 2
H43F H 1.155020 0.382515 0.400589 0.217 Uiso 0.46(4) 1 calc R U P G 2
C44' C 1.207(4) 0.531(3) 0.4656(14) 0.138(15) Uani 0.46(4) 1 d D U P G 2
H44D H 1.226295 0.517009 0.488689 0.207 Uiso 0.46(4) 1 calc R U P G 2
H44E H 1.232995 0.580718 0.463081 0.207 Uiso 0.46(4) 1 calc R U P G 2
H44F H 1.160001 0.516728 0.471948 0.207 Uiso 0.46(4) 1 calc R U P G 2
S5 S 0.5033(5) 0.2238(5) 0.3941(3) 0.163(3) Uani 1 1 d D U . . .
Cl1 Cl 0.7741(3) 0.0066(2) 0.52358(18) 0.0983(14) Uani 1 1 d D . . . .
Cl2 Cl 0.6688(5) 0.0159(4) 0.5684(3) 0.165(3) Uani 1 1 d D . . . .
Cl3 Cl 0.8113(7) 0.0846(6) 0.5983(3) 0.230(6) Uani 1 1 d D . . . .
Cl4 Cl 0.7255(7) -0.0675(6) 0.6006(3) 0.212(5) Uani 1 1 d D . . . .
Cl5 Cl 0.6921(7) 0.2500(5) 0.7040(2) 0.200(5) Uani 1 1 d D . . . .
Cl6 Cl 0.6924(7) 0.2493(5) 0.6147(2) 0.197(4) Uani 1 1 d D . . . .
Cl7 Cl 0.7847(5) 0.2235(6) 0.6593(7) 0.268(7) Uani 1 1 d D . . . .
Cl8 Cl 0.6496(5) 0.1264(4) 0.6600(4) 0.192(3) Uani 1 1 d D . . . .
Cl9 Cl 0.8073(6) 0.0820(5) 0.7189(3) 0.237(6) Uani 1 1 d D . . . .
Cl10 Cl 0.7740(3) 0.0065(2) 0.79619(17) 0.1000(15) Uani 1 1 d D . . . .
Cl11 Cl 0.6703(4) 0.0160(4) 0.7503(3) 0.174(4) Uani 1 1 d D . . . .
Cl12 Cl 0.7261(6) -0.0638(4) 0.7170(3) 0.206(5) Uani 1 1 d D . . . .
C50 C 0.9905(14) 0.2334(13) 0.1599(9) 0.243(14) Uani 0.727(15) 1 d D U P H 1
Cl13 Cl 1.0682(7) 0.3068(7) 0.1606(7) 0.245(8) Uani 0.727(15) 1 d D U P H 1
Cl14 Cl 1.0011(12) 0.1618(8) 0.1615(8) 0.261(10) Uani 0.727(15) 1 d D U P H 1
Cl15 Cl 0.9426(10) 0.2310(9) 0.2048(5) 0.233(9) Uani 0.727(15) 1 d D U P H 1
Cl16 Cl 0.9459(10) 0.2297(9) 0.1132(5) 0.257(9) Uani 0.727(15) 1 d D U P H 1
C50' C 0.998(2) 0.237(2) 0.1609(15) 0.248(15) Uani 0.273(15) 1 d D U P H 2
Cl23 Cl 1.055(2) 0.286(3) 0.2025(17) 0.246(19) Uani 0.273(15) 1 d D U P H 2
Cl24 Cl 0.991(3) 0.155(2) 0.159(2) 0.29(2) Uani 0.273(15) 1 d D U P H 2
Cl25 Cl 0.916(2) 0.226(3) 0.1718(19) 0.244(16) Uani 0.273(15) 1 d D U P H 2
Cl26 Cl 1.028(3) 0.279(3) 0.1108(15) 0.273(19) Uani 0.273(15) 1 d D U P H 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N4 2.016(10) 2_645 ?
Pd1 N2 2.024(10) 2_645 ?
Pd1 N1 2.025(10) . ?
Pd1 N3 2.026(10) . ?
C1 N1 1.346(17) . ?
C1 C2 1.40(2) . ?
C1 H1 0.9400 . ?
C2 C3 1.39(2) . ?
C2 H2 0.9400 . ?
C3 C4 1.347(18) . ?
C3 H3 0.9400 . ?
C4 C5 1.414(18) . ?
C4 C6 1.45(2) . ?
C5 N1 1.346(14) . ?
C5 H5 0.9400 . ?
C6 O1 1.197(19) . ?
C6 O2 1.364(19) . ?
C7 O2 1.373(10) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9400 . ?
C9 C10 1.3900 . ?
C9 H9 0.9400 . ?
C10 O3 1.386(10) . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 O4 1.199(19) . ?
C13 O3 1.342(18) . ?
C13 C15 1.50(2) . ?
C14 C15 1.35(2) . ?
C14 N2 1.361(15) . ?
C14 H14 0.9400 . ?
C15 C16 1.39(2) . ?
C16 C17 1.38(2) . ?
C16 H16 0.9400 . ?
C17 C18 1.39(2) . ?
C17 H17 0.9400 . ?
C18 N2 1.360(17) . ?
C18 H18 0.9400 . ?
C19 N3 1.342(18) . ?
C19 C20 1.38(2) . ?
C19 H19 0.9400 . ?
C20 C21 1.40(2) . ?
C20 H20 0.9400 . ?
C21 C22 1.40(2) . ?
C21 H21 0.9400 . ?
C22 C23 1.38(2) . ?
C22 C24 1.48(2) . ?
C23 N3 1.342(15) . ?
C23 H23 0.9400 . ?
C24 O5 1.199(19) . ?
C24 O6 1.338(18) . ?
C25 O6 1.373(10) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26 0.9400 . ?
C27 C28 1.3900 . ?
C27 H27 0.9400 . ?
C28 O7 1.368(10) . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
C31 O8 1.18(2) . ?
C31 O7 1.360(19) . ?
C31 C33 1.48(2) . ?
C32 N4 1.359(15) . ?
C32 C33 1.411(18) . ?
C32 H32 0.9400 . ?
C33 C34 1.345(19) . ?
C34 C35 1.39(2) . ?
C34 H34 0.9400 . ?
C35 C36 1.40(2) . ?
C35 H35 0.9400 . ?
C36 N4 1.333(17) . ?
C36 H36 0.9400 . ?
C37 S1' 1.696(16) . ?
C37 S1 1.717(15) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 S1 1.716(16) . ?
C38 S1' 1.728(15) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 S2 1.74(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 S2 1.75(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 S3 1.73(2) . ?
C41 S3' 1.77(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 S3' 1.73(3) . ?
C42 S3 1.77(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C45 S5 1.733(15) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 S5 1.710(15) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 Cl1 1.73(2) . ?
C47 Cl3 1.752(18) . ?
C47 Cl4 1.78(2) . ?
C47 Cl2 1.81(2) . ?
C48 Cl6 1.699(16) . ?
C48 Cl8 1.709(17) . ?
C48 Cl5 1.711(16) . ?
C48 Cl7 1.713(18) . ?
C49 Cl10 1.72(2) . ?
C49 Cl9 1.725(19) . ?
C49 Cl12 1.74(2) . ?
C49 Cl11 1.78(2) . ?
N5 O14 1.24(3) 2_645 ?
N5 O14 1.24(3) 3_765 ?
N5 O14 1.24(3) . ?
N6 O15 1.225(15) 2_655 ?
N6 O15 1.225(15) . ?
N6 O15 1.225(15) 3_665 ?
N7 O16 1.228(15) 3_655 ?
N7 O16 1.228(15) . ?
N7 O16 1.228(15) 2_545 ?
N8 O18 1.177(19) . ?
N8 O17 1.23(2) . ?
N8 O19 1.32(2) . ?
O9 S1' 1.472(10) . ?
O9 S1 1.473(10) . ?
O10 S2 1.485(19) . ?
O11 S3 1.50(2) . ?
O11 S3' 1.51(3) . ?
O13 S5 1.609(19) . ?
S4 O12 1.57(2) . ?
S4 C43 1.72(2) . ?
S4 C44 1.83(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
S4' O12' 1.51(3) . ?
S4' C43' 1.74(3) . ?
S4' C44' 1.75(3) . ?
C43' H43D 0.9700 . ?
C43' H43E 0.9700 . ?
C43' H43F 0.9700 . ?
C44' H44D 0.9700 . ?
C44' H44E 0.9700 . ?
C44' H44F 0.9700 . ?
C50 Cl13 1.71(3) . ?
C50 Cl16 1.74(3) . ?
C50 Cl15 1.74(3) . ?
C50 Cl14 1.75(3) . ?
C50' Cl23 1.77(3) . ?
C50' Cl26 1.77(3) . ?
C50' Cl25 1.77(3) . ?
C50' Cl24 1.78(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Pd1 N2 89.5(4) 2_645 2_645 ?
N4 Pd1 N1 179.5(4) 2_645 . ?
N2 Pd1 N1 90.0(4) 2_645 . ?
N4 Pd1 N3 90.5(5) 2_645 . ?
N2 Pd1 N3 178.5(4) 2_645 . ?
N1 Pd1 N3 89.9(4) . . ?
N1 C1 C2 121.7(12) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 117.5(11) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C4 C3 C2 121.4(13) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.7(12) . . ?
C3 C4 C6 120.0(13) . . ?
C5 C4 C6 121.2(12) . . ?
N1 C5 C4 120.9(11) . . ?
N1 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
O1 C6 O2 122.6(15) . . ?
O1 C6 C4 124.4(15) . . ?
O2 C6 C4 113.0(13) . . ?
O2 C7 C8 120.2(7) . . ?
O2 C7 C12 119.6(7) . . ?
C8 C7 C12 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
O3 C10 C11 118.9(7) . . ?
O3 C10 C9 120.9(7) . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
O4 C13 O3 124.6(13) . . ?
O4 C13 C15 125.1(14) . . ?
O3 C13 C15 110.1(13) . . ?
C15 C14 N2 120.1(11) . . ?
C15 C14 H14 119.9 . . ?
N2 C14 H14 119.9 . . ?
C14 C15 C16 121.0(14) . . ?
C14 C15 C13 121.2(13) . . ?
C16 C15 C13 117.7(14) . . ?
C17 C16 C15 118.6(15) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 119.3(14) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
N2 C18 C17 120.3(12) . . ?
N2 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N3 C19 C20 120.6(12) . . ?
N3 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 119.2(14) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 118.1(15) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C23 C22 C21 120.0(14) . . ?
C23 C22 C24 121.9(13) . . ?
C21 C22 C24 118.1(14) . . ?
N3 C23 C22 119.8(11) . . ?
N3 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
O5 C24 O6 124.5(13) . . ?
O5 C24 C22 124.7(14) . . ?
O6 C24 C22 110.8(13) . . ?
O6 C25 C26 119.0(7) . . ?
O6 C25 C30 121.0(7) . . ?
C26 C25 C30 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
O7 C28 C27 120.1(7) . . ?
O7 C28 C29 119.8(7) . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
O8 C31 O7 123.7(14) . . ?
O8 C31 C33 123.7(15) . . ?
O7 C31 C33 112.7(13) . . ?
N4 C32 C33 119.7(10) . . ?
N4 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.0(12) . . ?
C34 C33 C31 119.4(13) . . ?
C32 C33 C31 120.6(12) . . ?
C33 C34 C35 120.8(13) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 117.0(12) . . ?
C34 C35 H35 121.5 . . ?
C36 C35 H35 121.5 . . ?
N4 C36 C35 123.0(12) . . ?
N4 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
S1 C37 H37A 109.5 . . ?
S1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
S1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S1 C38 H38A 109.5 . . ?
S1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
S1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
S2 C39 H39A 109.5 . . ?
S2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
S2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S2 C40 H40A 109.5 . . ?
S2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S3 C41 H41A 109.5 . . ?
S3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S3 C42 H42A 109.5 . . ?
S3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
S5 C45 H45A 109.5 . . ?
S5 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
S5 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
S5 C46 H46A 109.5 . . ?
S5 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
S5 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl1 C47 Cl3 105.3(11) . . ?
Cl1 C47 Cl4 105.8(11) . . ?
Cl3 C47 Cl4 115.9(14) . . ?
Cl1 C47 Cl2 107.4(11) . . ?
Cl3 C47 Cl2 111.7(13) . . ?
Cl4 C47 Cl2 110.1(12) . . ?
Cl6 C48 Cl8 111.6(11) . . ?
Cl6 C48 Cl5 108.1(9) . . ?
Cl8 C48 Cl5 110.7(11) . . ?
Cl6 C48 Cl7 110.1(12) . . ?
Cl8 C48 Cl7 105.9(10) . . ?
Cl5 C48 Cl7 110.5(12) . . ?
Cl10 C49 Cl9 109.5(11) . . ?
Cl10 C49 Cl12 109.2(11) . . ?
Cl9 C49 Cl12 111.3(12) . . ?
Cl10 C49 Cl11 108.8(11) . . ?
Cl9 C49 Cl11 109.2(12) . . ?
Cl12 C49 Cl11 108.7(11) . . ?
C5 N1 C1 119.8(11) . . ?
C5 N1 Pd1 119.7(8) . . ?
C1 N1 Pd1 120.4(9) . . ?
C18 N2 C14 120.4(11) . . ?
C18 N2 Pd1 120.1(8) . 3_765 ?
C14 N2 Pd1 119.4(8) . 3_765 ?
C23 N3 C19 121.6(11) . . ?
C23 N3 Pd1 118.2(8) . . ?
C19 N3 Pd1 120.0(8) . . ?
C36 N4 C32 119.5(11) . . ?
C36 N4 Pd1 121.3(9) . 3_765 ?
C32 N4 Pd1 119.2(8) . 3_765 ?
O14 N5 O14 106(4) 2_645 3_765 ?
O14 N5 O14 106(4) 2_645 . ?
O14 N5 O14 106(4) 3_765 . ?
O15 N6 O15 119.7(3) 2_655 . ?
O15 N6 O15 119.7(3) 2_655 3_665 ?
O15 N6 O15 119.7(3) . 3_665 ?
O16 N7 O16 119.6(3) 3_655 . ?
O16 N7 O16 119.6(3) 3_655 2_545 ?
O16 N7 O16 119.6(3) . 2_545 ?
O18 N8 O17 128(3) . . ?
O18 N8 O19 116(2) . . ?
O17 N8 O19 116(2) . . ?
C6 O2 C7 116.3(11) . . ?
C13 O3 C10 116.7(10) . . ?
C24 O6 C25 118.2(10) . . ?
C31 O7 C28 115.9(10) . . ?
O9 S1 C38 116.7(9) . . ?
O9 S1 C37 115.6(9) . . ?
C38 S1 C37 105.9(12) . . ?
O9 S1' C37 117.0(9) . . ?
O9 S1' C38 116.0(9) . . ?
C37 S1' C38 106.3(11) . . ?
O10 S2 C39 111.3(18) . . ?
O10 S2 C40 110.6(16) . . ?
C39 S2 C40 97.9(17) . . ?
O11 S3 C41 104.6(16) . . ?
O11 S3 C42 105.4(18) . . ?
C41 S3 C42 103.5(16) . . ?
O11 S3' C42 107(2) . . ?
O11 S3' C41 102(2) . . ?
C42 S3' C41 103.8(19) . . ?
O12 S4 C43 106.7(19) . . ?
O12 S4 C44 101.2(18) . . ?
C43 S4 C44 99.0(16) . . ?
S4 C43 H43A 109.5 . . ?
S4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
S4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
S4 C44 H44A 109.5 . . ?
S4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
S4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O12' S4' C43' 110(2) . . ?
O12' S4' C44' 109(2) . . ?
C43' S4' C44' 102.2(19) . . ?
S4' C43' H43D 109.5 . . ?
S4' C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
S4' C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
S4' C44' H44D 109.5 . . ?
S4' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
S4' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
O13 S5 C46 104.1(14) . . ?
O13 S5 C45 102.4(12) . . ?
C46 S5 C45 104.4(12) . . ?
Cl13 C50 Cl16 110.2(15) . . ?
Cl13 C50 Cl15 110.0(15) . . ?
Cl16 C50 Cl15 108.7(14) . . ?
Cl13 C50 Cl14 110.4(14) . . ?
Cl16 C50 Cl14 108.8(14) . . ?
Cl15 C50 Cl14 108.7(14) . . ?
Cl23 C50' Cl26 109.5(15) . . ?
Cl23 C50' Cl25 109.5(15) . . ?
Cl26 C50' Cl25 109.8(15) . . ?
Cl23 C50' Cl24 109.5(15) . . ?
Cl26 C50' Cl24 109.4(15) . . ?
Cl25 C50' Cl24 109.1(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1(2) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C2 C3 C4 C6 178.5(15) . . . . ?
C3 C4 C5 N1 -3(2) . . . . ?
C6 C4 C5 N1 -178.8(14) . . . . ?
C3 C4 C6 O1 7(3) . . . . ?
C5 C4 C6 O1 -176.9(19) . . . . ?
C3 C4 C6 O2 -174.1(14) . . . . ?
C5 C4 C6 O2 2(2) . . . . ?
O2 C7 C8 C9 175.6(9) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 O3 -175.5(9) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
O3 C10 C11 C12 175.6(9) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
O2 C7 C12 C11 -175.6(9) . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
N2 C14 C15 C16 -5(2) . . . . ?
N2 C14 C15 C13 176.9(13) . . . . ?
O4 C13 C15 C14 -170.4(17) . . . . ?
O3 C13 C15 C14 6(2) . . . . ?
O4 C13 C15 C16 11(3) . . . . ?
O3 C13 C15 C16 -172.9(16) . . . . ?
C14 C15 C16 C17 5(3) . . . . ?
C13 C15 C16 C17 -176.8(17) . . . . ?
C15 C16 C17 C18 -5(3) . . . . ?
C16 C17 C18 N2 5(3) . . . . ?
N3 C19 C20 C21 9(3) . . . . ?
C19 C20 C21 C22 -8(3) . . . . ?
C20 C21 C22 C23 4(3) . . . . ?
C20 C21 C22 C24 -175.0(17) . . . . ?
C21 C22 C23 N3 -2(2) . . . . ?
C24 C22 C23 N3 176.7(13) . . . . ?
C23 C22 C24 O5 -170.8(16) . . . . ?
C21 C22 C24 O5 8(3) . . . . ?
C23 C22 C24 O6 7(2) . . . . ?
C21 C22 C24 O6 -173.7(16) . . . . ?
O6 C25 C26 C27 177.3(9) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 O7 -175.0(9) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
O7 C28 C29 C30 175.0(9) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
O6 C25 C30 C29 -177.3(9) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
N4 C32 C33 C34 0(2) . . . . ?
N4 C32 C33 C31 -178.2(14) . . . . ?
O8 C31 C33 C34 5(3) . . . . ?
O7 C31 C33 C34 -175.2(14) . . . . ?
O8 C31 C33 C32 -176.8(19) . . . . ?
O7 C31 C33 C32 3(2) . . . . ?
C32 C33 C34 C35 2(2) . . . . ?
C31 C33 C34 C35 -179.6(15) . . . . ?
C33 C34 C35 C36 -4(2) . . . . ?
C34 C35 C36 N4 3(2) . . . . ?
C4 C5 N1 C1 2.2(19) . . . . ?
C4 C5 N1 Pd1 178.7(9) . . . . ?
C2 C1 N1 C5 -2(2) . . . . ?
C2 C1 N1 Pd1 -178.1(12) . . . . ?
C17 C18 N2 C14 -5(2) . . . . ?
C17 C18 N2 Pd1 -179.7(14) . . . 3_765 ?
C15 C14 N2 C18 4.7(19) . . . . ?
C15 C14 N2 Pd1 179.5(11) . . . 3_765 ?
C22 C23 N3 C19 4(2) . . . . ?
C22 C23 N3 Pd1 178.9(10) . . . . ?
C20 C19 N3 C23 -8(2) . . . . ?
C20 C19 N3 Pd1 177.6(15) . . . . ?
C35 C36 N4 C32 -1(2) . . . . ?
C35 C36 N4 Pd1 -179.7(12) . . . 3_765 ?
C33 C32 N4 C36 -0.7(19) . . . . ?
C33 C32 N4 Pd1 178.2(10) . . . 3_765 ?
O1 C6 O2 C7 -10(3) . . . . ?
C4 C6 O2 C7 171.2(12) . . . . ?
C8 C7 O2 C6 115.0(13) . . . . ?
C12 C7 O2 C6 -69.4(14) . . . . ?
O4 C13 O3 C10 5(2) . . . . ?
C15 C13 O3 C10 -171.1(11) . . . . ?
C11 C10 O3 C13 75.0(13) . . . . ?
C9 C10 O3 C13 -109.5(12) . . . . ?
O5 C24 O6 C25 7(2) . . . . ?
C22 C24 O6 C25 -171.0(11) . . . . ?
C26 C25 O6 C24 73.0(13) . . . . ?
C30 C25 O6 C24 -109.7(12) . . . . ?
O8 C31 O7 C28 -10(3) . . . . ?
C33 C31 O7 C28 170.4(12) . . . . ?
C27 C28 O7 C31 -68.7(14) . . . . ?
C29 C28 O7 C31 116.3(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O18 0.94 2.49 3.27(3) 140.1 . yes
C2 H2 O15 0.94 2.51 3.325(18) 145.7 3_665 yes
C5 H5 O9 0.94 2.51 3.342(15) 147.5 . yes
C12 H12 O19 0.94 2.74 3.34(4) 121.7 2_655 yes
C14 H14 O9 0.94 2.54 3.337(14) 142.4 3_765 yes
C19 H19 O18 0.94 2.42 3.15(3) 133.9 . yes
C23 H23 O9 0.94 2.48 3.285(14) 143.3 . yes
C26 H26 O17 0.94 2.49 3.01(3) 114.7 2_655 yes
C27 H27 O17 0.94 2.26 2.90(3) 124.5 2_655 yes
C32 H32 O9 0.94 2.48 3.315(14) 147.4 3_765 yes
C35 H35 O16 0.94 2.55 3.358(19) 143.8 3_765 yes
C36 H36 O18 0.94 2.33 3.14(2) 143.0 3_765 yes
C37 H37A^a O14 0.97 2.42 3.12(4) 128.4 . yes
C38 H38A^a O14 0.97 2.37 3.10(4) 131.3 . yes
C39 H39A O1 0.97 2.55 3.39(4) 145.1 . yes
C40 H40A O1 0.97 2.60 3.44(3) 145.1 . yes
C46 H46A O6 0.97 2.52 3.19(2) 125.5 3_665 yes
C46 H46B O2 0.97 2.48 3.23(2) 134.3 3_665 yes
C43^a H43A^a O3 0.97 2.37 3.30(3) 159.1 . yes
C43^a H43C^a O7 0.97 2.62 3.33(3) 130.2 . yes
C44^a H44A^a O4 0.97 2.56 3.46(5) 155.5 . yes
C44^a H44C^a O19 0.97 2.61 3.55(6) 163.3 2_655 yes
C43'^b H43D^b O3 0.97 2.08 2.85(4) 135.6 . yes
C43'^b H43F^b O7 0.97 2.47 3.44(6) 175.5 . yes

_refine_diff_density_max         1.068
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.093



# start Validation Reply Form
_vrf_PLAT413_shelx               
;
PROBLEM: Short Inter XH3 .. XHn     H26      ..H46C     .       1.58 Ang.  
RESPONSE: These short contacts arise because the methyl hydrogen 
atoms of disordered solvent molecules
could not be placed in optimal calculated positions.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: These reflections are cut by the beam stop.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2326108'
loop_
_audit_author_name
_audit_author_address
'Shobhana Krishnaswamy'
;IIT Madras
India
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C224 H168 N29 O83 Pd5 S6'
_chemical_formula_weight         5318.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           94
_space_group_name_H-M_alt        'P 42 21 2'
_space_group_name_Hall           'P 4n 2n'

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

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

_cell_length_a                   40.82(6)
_cell_length_b                   40.82(6)
_cell_length_c                   24.82(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     41350(131)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      15.816

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.854
_exptl_crystal_F_000             10820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.299
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5199
_exptl_absorpt_correction_T_max  0.7141
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            212853
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_av_R_equivalents  0.2402
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.377
_diffrn_reflns_theta_max         16.223
_diffrn_reflns_theta_full        16.223
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             10237
_reflns_number_gt                7328
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.971

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012), Mercury'
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10237
_refine_ls_number_parameters     1364
_refine_ls_number_restraints     2815
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.1068
_refine_ls_wR_factor_ref         0.3308
_refine_ls_wR_factor_gt          0.2758
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_restrained_S_all      1.213
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.20894(7) 0.24474(8) -0.17209(14) 0.0989(12) Uani 1 1 d D . . . .
Pd2 Pd 0.11725(6) 0.11725(6) 0.000000 0.0629(12) Uani 1 2 d S TU P . .
Pd3 Pd 0.31519(11) 0.09098(9) 0.48861(17) 0.1540(19) Uani 1 1 d D . . . .
N1 N -0.1956(5) 0.2577(5) -0.0964(7) 0.090(6) Uani 1 1 d G U . . .
C1 C -0.2199(4) 0.2708(5) -0.0636(9) 0.089(7) Uani 1 1 d G U . . .
H1 H -0.241573 0.273236 -0.076988 0.106 Uiso 1 1 calc R U . . .
C2 C -0.2125(5) 0.2803(5) -0.0112(8) 0.088(7) Uani 1 1 d G U . . .
H2 H -0.229101 0.289262 0.011192 0.106 Uiso 1 1 calc R U . . .
C3 C -0.1808(6) 0.2767(6) 0.0083(7) 0.093(6) Uani 1 1 d G U . . .
H3 H -0.175728 0.283249 0.044140 0.111 Uiso 1 1 calc R U . . .
C4 C -0.1565(4) 0.2637(6) -0.0245(10) 0.094(6) Uani 1 1 d DG U . . .
C5 C -0.1639(5) 0.2541(5) -0.0768(9) 0.090(6) Uani 1 1 d G U . . .
H5 H -0.147298 0.245183 -0.099272 0.108 Uiso 1 1 calc R U . . .
C6 C -0.1215(7) 0.2584(9) -0.0101(13) 0.098(6) Uani 1 1 d D U . . .
O1 O -0.1174(6) 0.2654(6) 0.0364(11) 0.111(7) Uani 1 1 d D U . . .
O2 O -0.1046(6) 0.2402(6) -0.0452(10) 0.097(6) Uani 1 1 d D U . . .
C7 C -0.0759(5) 0.2290(6) -0.0266(10) 0.096(6) Uani 1 1 d G U . . .
C8 C -0.0762(5) 0.2037(6) 0.0110(10) 0.090(6) Uani 1 1 d G U . . .
H8 H -0.096449 0.195164 0.023523 0.108 Uiso 1 1 calc R U . . .
C9 C -0.0469(6) 0.1910(5) 0.0301(9) 0.093(6) Uani 1 1 d G U . . .
H9 H -0.047038 0.173729 0.055805 0.112 Uiso 1 1 calc R U . . .
C10 C -0.0172(5) 0.2035(6) 0.0117(10) 0.096(6) Uani 1 1 d G U . . .
C11 C -0.0170(5) 0.2288(6) -0.0258(10) 0.100(7) Uani 1 1 d G U . . .
H11 H 0.003298 0.237327 -0.038402 0.120 Uiso 1 1 calc R U . . .
C12 C -0.0463(6) 0.2415(5) -0.0450(9) 0.099(6) Uani 1 1 d G U . . .
H12 H -0.046113 0.258762 -0.070685 0.119 Uiso 1 1 calc R U . . .
O3 O 0.0122(5) 0.1932(6) 0.0234(10) 0.096(5) Uani 1 1 d D U . . .
O4 O 0.0058(7) 0.2018(7) 0.1142(11) 0.124(8) Uani 1 1 d D U . . .
C13 C 0.0200(8) 0.1936(9) 0.0742(13) 0.103(6) Uani 1 1 d D U . . .
N5 N 0.0945(5) 0.1407(5) 0.0602(8) 0.091(6) Uani 1 1 d G U . . .
C14 C 0.0671(6) 0.1595(6) 0.0480(7) 0.091(6) Uani 1 1 d G U . . .
H14 H 0.059966 0.161408 0.011663 0.110 Uiso 1 1 calc R U . . .
C15 C 0.0502(5) 0.1754(5) 0.0888(11) 0.098(6) Uani 1 1 d DG U . . .
C16 C 0.0606(6) 0.1726(6) 0.1419(9) 0.099(6) Uani 1 1 d G U . . .
H16 H 0.049027 0.183490 0.169879 0.119 Uiso 1 1 calc R U . . .
C17 C 0.0880(6) 0.1538(6) 0.1542(7) 0.099(6) Uani 1 1 d DG U . . .
C18 C 0.1050(4) 0.1378(5) 0.1133(10) 0.093(6) Uani 1 1 d G U . . .
H18 H 0.123677 0.124960 0.121650 0.111 Uiso 1 1 calc R U . . .
C19 C 0.1031(8) 0.1524(10) 0.2084(12) 0.112(6) Uani 1 1 d D U . . .
O5 O 0.0866(7) 0.1597(7) 0.2475(12) 0.132(8) Uani 1 1 d D U . . .
O6 O 0.1305(6) 0.1335(6) 0.2046(10) 0.110(6) Uani 1 1 d D U . . .
C20 C 0.1434(6) 0.1332(7) 0.2582(9) 0.113(6) Uani 1 1 d G U . . .
C21 C 0.1454(6) 0.1034(6) 0.2851(11) 0.117(7) Uani 1 1 d G U . . .
H21 H 0.132463 0.085399 0.273690 0.140 Uiso 1 1 calc R U . . .
C22 C 0.1664(7) 0.1001(5) 0.3289(11) 0.114(7) Uani 1 1 d G U . . .
H22 H 0.167824 0.079706 0.347314 0.137 Uiso 1 1 calc R U . . .
C23 C 0.1854(6) 0.1264(7) 0.3456(9) 0.114(6) Uani 1 1 d G U . . .
C24 C 0.1833(6) 0.1562(6) 0.3187(11) 0.113(7) Uani 1 1 d G U . . .
H24 H 0.196270 0.174257 0.330127 0.136 Uiso 1 1 calc R U . . .
C25 C 0.1623(7) 0.1596(5) 0.2749(11) 0.112(7) Uani 1 1 d G U . . .
H25 H 0.160908 0.179950 0.256504 0.135 Uiso 1 1 calc R U . . .
O7 O 0.2071(6) 0.1248(6) 0.3839(11) 0.117(6) Uani 1 1 d D U . . .
O8 O 0.1691(7) 0.1479(6) 0.4401(11) 0.118(8) Uani 1 1 d D U . . .
C26 C 0.1930(8) 0.1318(10) 0.4316(13) 0.116(6) Uani 1 1 d D U . . .
N8 N 0.2743(4) 0.1181(5) 0.5020(11) 0.115(7) Uani 1 1 d DG U . . .
C27 C 0.2496(6) 0.1173(5) 0.4634(8) 0.110(7) Uani 1 1 d G U . . .
H27 H 0.252315 0.104698 0.431556 0.132 Uiso 1 1 calc R U . . .
C28 C 0.2209(5) 0.1349(6) 0.4716(10) 0.111(6) Uani 1 1 d DG U . . .
C29 C 0.2169(4) 0.1533(6) 0.5183(11) 0.109(7) Uani 1 1 d G U . . .
H29 H 0.197222 0.165333 0.523825 0.131 Uiso 1 1 calc R U . . .
C30 C 0.2416(6) 0.1541(5) 0.5568(8) 0.110(7) Uani 1 1 d G U . . .
H30 H 0.238823 0.166670 0.588662 0.132 Uiso 1 1 calc R U . . .
C31 C 0.2703(5) 0.1365(6) 0.5486(9) 0.115(7) Uani 1 1 d G U . . .
H31 H 0.287170 0.137021 0.574947 0.138 Uiso 1 1 calc R U . . .
N2 N -0.2120(5) 0.1961(4) -0.1520(8) 0.084(6) Uani 1 1 d G U . . .
C32 C -0.2420(4) 0.1801(5) -0.1483(9) 0.086(6) Uani 1 1 d G U . . .
H32 H -0.261787 0.192021 -0.152999 0.103 Uiso 1 1 calc R U . . .
C33 C -0.2430(4) 0.1467(5) -0.1375(9) 0.087(6) Uani 1 1 d G U . . .
H33 H -0.263489 0.135783 -0.134949 0.104 Uiso 1 1 calc R U . . .
C34 C -0.2140(6) 0.1293(4) -0.1306(9) 0.086(6) Uani 1 1 d G U . . .
H34 H -0.214736 0.106479 -0.123265 0.103 Uiso 1 1 calc R U . . .
C35 C -0.1841(5) 0.1453(5) -0.1344(9) 0.087(6) Uani 1 1 d DG U . . .
C36 C -0.1831(4) 0.1787(5) -0.1451(9) 0.086(6) Uani 1 1 d G U . . .
H36 H -0.162579 0.189650 -0.147680 0.104 Uiso 1 1 calc R U . . .
O9 O -0.1540(5) 0.0995(6) -0.1081(11) 0.102(7) Uani 1 1 d D U . . .
O10 O -0.1279(5) 0.1476(5) -0.1302(9) 0.087(5) Uani 1 1 d D U . . .
C37 C -0.1530(7) 0.1287(8) -0.1160(15) 0.092(6) Uani 1 1 d D U . . .
C38 C -0.0988(4) 0.1354(5) -0.1124(10) 0.083(6) Uani 1 1 d G U . . .
C39 C -0.0762(6) 0.1246(5) -0.1503(7) 0.081(6) Uani 1 1 d G U . . .
H39 H -0.081365 0.125537 -0.187593 0.097 Uiso 1 1 calc R U . . .
C40 C -0.0460(5) 0.1126(5) -0.1336(9) 0.083(6) Uani 1 1 d G U . . .
H40 H -0.030539 0.105234 -0.159556 0.100 Uiso 1 1 calc R U . . .
C41 C -0.0385(4) 0.1113(5) -0.0791(10) 0.079(5) Uani 1 1 d G U . . .
C42 C -0.0611(6) 0.1220(5) -0.0411(7) 0.081(6) Uani 1 1 d G U . . .
H42 H -0.055935 0.121123 -0.003842 0.097 Uiso 1 1 calc R U . . .
C43 C -0.0913(5) 0.1341(5) -0.0578(9) 0.080(6) Uani 1 1 d G U . . .
H43 H -0.106761 0.141427 -0.031878 0.096 Uiso 1 1 calc R U . . .
O11 O -0.0048(5) 0.1045(5) -0.0580(9) 0.078(5) Uani 1 1 d D U . . .
O12 O -0.0212(5) 0.0497(5) -0.0539(10) 0.088(7) Uani 1 1 d D U . . .
C44 C -0.0015(7) 0.0717(7) -0.0485(14) 0.075(6) Uani 1 1 d D U . . .
N6 N 0.0843(5) 0.0843(5) 0.000000 0.064(6) Uani 1 2 d DS TU P . .
C45 C 0.0564(6) 0.0891(6) -0.0264(11) 0.061(6) Uani 1 1 d D U . . .
H45 H 0.053423 0.108523 -0.047010 0.073 Uiso 1 1 calc R U . . .
C46 C 0.0314(6) 0.0660(6) -0.0242(12) 0.073(6) Uani 1 1 d D U . . .
C47 C 0.0365(6) 0.0365(6) 0.000000 0.078(8) Uani 1 2 d DS TU P . .
H47 H 0.020081 0.020080 -0.000001 0.093 Uiso 1 2 calc R U P . .
N7 N 0.1526(6) 0.1526(6) 0.000000 0.095(8) Uani 1 2 d DS TU P . .
C48 C 0.1766(8) 0.1520(8) 0.0351(13) 0.097(7) Uani 1 1 d D U . . .
H48 H 0.177890 0.134155 0.059482 0.117 Uiso 1 1 calc R U . . .
C49 C 0.2003(8) 0.1765(8) 0.0381(13) 0.107(7) Uani 1 1 d D U . . .
C50 C 0.2009(7) 0.2009(7) 0.000000 0.110(9) Uani 1 2 d DS TU P . .
H50 H 0.217364 0.217363 -0.000002 0.132 Uiso 1 2 calc R U P . .
C51 C 0.2266(9) 0.1734(9) 0.0804(15) 0.115(7) Uani 1 1 d D U . . .
O13 O 0.2462(6) 0.1945(7) 0.0881(11) 0.121(8) Uani 1 1 d D U . . .
O14 O 0.2239(7) 0.1475(7) 0.1103(11) 0.119(6) Uani 1 1 d D U . . .
C52 C 0.2442(7) 0.1467(7) 0.1526(10) 0.121(6) Uani 1 1 d G U . . .
C53 C 0.2715(8) 0.1264(7) 0.1547(10) 0.129(7) Uani 1 1 d G U . . .
H53 H 0.278132 0.114566 0.123553 0.155 Uiso 1 1 calc R U . . .
C54 C 0.2891(6) 0.1234(7) 0.2024(13) 0.130(7) Uani 1 1 d G U . . .
H54 H 0.307807 0.109515 0.203801 0.155 Uiso 1 1 calc R U . . .
C55 C 0.2794(7) 0.1407(7) 0.2479(10) 0.126(6) Uani 1 1 d G U . . .
C56 C 0.2521(7) 0.1609(7) 0.2458(10) 0.120(7) Uani 1 1 d G U . . .
H56 H 0.245482 0.172737 0.276935 0.144 Uiso 1 1 calc R U . . .
C57 C 0.2345(6) 0.1639(6) 0.1981(13) 0.120(7) Uani 1 1 d G U . . .
H57 H 0.215806 0.177788 0.196687 0.144 Uiso 1 1 calc R U . . .
C58 C 0.3200(10) 0.1591(10) 0.3009(13) 0.128(7) Uani 1 1 d D U . . .
O15 O 0.2980(7) 0.1356(7) 0.2937(12) 0.128(6) Uani 1 1 d D U . . .
O16 O 0.3261(8) 0.1844(7) 0.2800(13) 0.144(9) Uani 1 1 d D U . . .
N10 N 0.3341(7) 0.1261(5) 0.4403(10) 0.133(7) Uani 1 1 d DG U . . .
C59 C 0.3201(5) 0.1311(6) 0.3899(12) 0.130(7) Uani 1 1 d G U . . .
H59 H 0.301503 0.118640 0.379320 0.156 Uiso 1 1 calc R U . . .
C60 C 0.3333(7) 0.1542(7) 0.3550(8) 0.128(7) Uani 1 1 d DG U . . .
C61 C 0.3605(7) 0.1724(5) 0.3705(10) 0.131(8) Uani 1 1 d G U . . .
H61 H 0.369531 0.188173 0.346606 0.157 Uiso 1 1 calc R U . . .
C62 C 0.3745(5) 0.1674(6) 0.4209(12) 0.132(8) Uani 1 1 d G U . . .
H62 H 0.393107 0.179861 0.431463 0.158 Uiso 1 1 calc R U . . .
C63 C 0.3613(7) 0.1443(7) 0.4558(8) 0.131(8) Uani 1 1 d G U . . .
H63 H 0.370882 0.140939 0.490249 0.157 Uiso 1 1 calc R U . . .
N9 N 0.3548(6) 0.0613(8) 0.4838(15) 0.189(9) Uani 1 1 d DG U . . .
C64 C 0.3839(9) 0.0668(7) 0.5115(12) 0.193(10) Uani 1 1 d G U . . .
H64 H 0.384451 0.081991 0.540512 0.232 Uiso 1 1 calc R U . . .
C65 C 0.4122(6) 0.0501(10) 0.4967(16) 0.198(10) Uani 1 1 d G U . . .
H65 H 0.432051 0.053861 0.515618 0.237 Uiso 1 1 calc R U . . .
C66 C 0.4113(7) 0.0279(9) 0.4542(17) 0.196(9) Uani 1 1 d G U . . .
H66 H 0.430672 0.016497 0.444142 0.235 Uiso 1 1 calc R U . . .
C67 C 0.3823(11) 0.0224(8) 0.4266(13) 0.197(8) Uani 1 1 d DG U . . .
C68 C 0.3540(7) 0.0391(9) 0.4414(15) 0.192(9) Uani 1 1 d G U . . .
H68 H 0.334094 0.035391 0.422454 0.231 Uiso 1 1 calc R U . . .
C69 C 0.3781(12) -0.0036(12) 0.386(2) 0.205(8) Uani 1 1 d D U . . .
N4 N -0.2097(8) 0.2925(3) -0.1935(11) 0.139(7) Uani 1 1 d DG U . . .
C70 C -0.2367(6) 0.3128(6) -0.1879(11) 0.141(8) Uani 1 1 d G U . . .
H70 H -0.256976 0.304147 -0.175587 0.169 Uiso 1 1 calc R U . . .
C71 C -0.2342(7) 0.3459(6) -0.2004(12) 0.148(8) Uani 1 1 d G U . . .
H71 H -0.252711 0.359860 -0.196646 0.177 Uiso 1 1 calc R U . . .
C72 C -0.2046(9) 0.3587(3) -0.2185(13) 0.155(8) Uani 1 1 d G U . . .
H72 H -0.202862 0.381284 -0.227074 0.186 Uiso 1 1 calc R U . . .
C73 C -0.1775(7) 0.3383(7) -0.2241(12) 0.158(8) Uani 1 1 d DG U . . .
C74 C -0.1800(6) 0.3052(7) -0.2116(11) 0.147(8) Uani 1 1 d G U . . .
H74 H -0.161543 0.291282 -0.215385 0.177 Uiso 1 1 calc R U . . .
N3 N -0.2208(7) 0.2326(6) -0.2480(8) 0.124(7) Uani 1 1 d G U . . .
C75 C -0.1950(5) 0.2316(7) -0.2845(11) 0.134(7) Uani 1 1 d G U . . .
H75 H -0.173393 0.236776 -0.273026 0.161 Uiso 1 1 calc R U . . .
C76 C -0.2008(6) 0.2229(7) -0.3379(10) 0.146(7) Uani 1 1 d DG U . . .
C77 C -0.2323(7) 0.2153(7) -0.3547(8) 0.138(8) Uani 1 1 d G U . . .
H77 H -0.236277 0.209386 -0.391115 0.166 Uiso 1 1 calc R U . . .
C78 C -0.2581(5) 0.2163(7) -0.3181(11) 0.131(8) Uani 1 1 d G U . . .
H78 H -0.279697 0.211081 -0.329613 0.157 Uiso 1 1 calc R U . . .
C79 C -0.2523(6) 0.2249(7) -0.2648(10) 0.125(8) Uani 1 1 d G U . . .
H79 H -0.269965 0.225624 -0.239817 0.150 Uiso 1 1 calc R U . . .
N11 N 0.3003(8) 0.0548(7) 0.5392(15) 0.197(9) Uani 1 1 d DG U . . .
C80 C 0.2836(10) 0.0301(10) 0.5123(9) 0.200(10) Uani 1 1 d G U . . .
H80 H 0.283118 0.029784 0.474028 0.240 Uiso 1 1 calc R U . . .
C81 C 0.2675(9) 0.0058(7) 0.5414(16) 0.203(9) Uani 1 1 d DG U . . .
C82 C 0.2682(8) 0.0063(7) 0.5974(16) 0.202(10) Uani 1 1 d G U . . .
H82 H 0.257179 -0.010269 0.617254 0.243 Uiso 1 1 calc R U . . .
C83 C 0.2849(9) 0.0310(9) 0.6243(9) 0.204(10) Uani 1 1 d G U . . .
H83 H 0.285365 0.031358 0.662567 0.244 Uiso 1 1 calc R U . . .
C84 C 0.3010(8) 0.0553(7) 0.5952(16) 0.202(10) Uani 1 1 d G U . . .
H84 H 0.312428 0.072198 0.613611 0.243 Uiso 1 1 calc R U . . .
C85 C 0.2568(14) -0.0248(8) 0.5164(15) 0.207(9) Uani 1 1 d D U . . .
O17 O 0.2621(10) -0.0226(9) 0.4623(12) 0.208(10) Uani 1 1 d D U . . .
O18 O 0.2602(11) -0.0507(8) 0.5404(14) 0.220(12) Uani 1 1 d D U . . .
C86 C -0.1461(9) 0.3464(12) -0.2509(19) 0.174(8) Uani 1 1 d D U . . .
O19 O -0.1535(9) 0.3654(9) -0.2953(13) 0.184(9) Uani 1 1 d D U . . .
O20 O -0.1246(9) 0.3258(8) -0.2551(16) 0.178(10) Uani 1 1 d D U . . .
C87 C -0.1744(7) 0.2313(12) -0.3766(13) 0.160(7) Uani 1 1 d D U . . .
O21 O -0.1439(6) 0.2295(8) -0.3514(11) 0.166(7) Uani 1 1 d D U . . .
O22 O -0.1776(7) 0.2231(9) -0.4231(10) 0.177(10) Uani 1 1 d D U . . .
C88 C -0.1103(6) 0.2676(7) -0.3678(10) 0.172(9) Uani 1 1 d G U . . .
H88 H -0.129258 0.267497 -0.345669 0.207 Uiso 1 1 calc R U . . .
C89 C -0.0945(8) 0.2970(6) -0.3792(12) 0.172(9) Uani 1 1 d G U . . .
H89 H -0.102710 0.316955 -0.364794 0.206 Uiso 1 1 calc R U . . .
C90 C -0.0667(7) 0.2972(7) -0.4116(13) 0.172(9) Uani 1 1 d G U . . .
H90 H -0.055971 0.317286 -0.419386 0.207 Uiso 1 1 calc R U . . .
C91 C -0.0548(6) 0.2680(7) -0.4327(11) 0.173(9) Uani 1 1 d G U . . .
C92 C -0.0705(4) 0.2386(6) -0.4213(7) 0.173(8) Uani 1 1 d G U . . .
C93 C -0.0983(4) 0.2384(6) -0.3889(7) 0.172(8) Uani 1 1 d G U . . .
C94 C -0.1141(5) 0.2091(7) -0.3775(11) 0.173(7) Uani 1 1 d DG U . . .
C95 C -0.1021(7) 0.1799(6) -0.3986(12) 0.177(9) Uani 1 1 d G U . . .
H95 H -0.112845 0.159809 -0.390844 0.212 Uiso 1 1 calc R U . . .
C96 C -0.0743(7) 0.1801(7) -0.4310(11) 0.178(9) Uani 1 1 d G U . . .
H96 H -0.066107 0.160139 -0.445437 0.214 Uiso 1 1 calc R U . . .
C97 C -0.0585(6) 0.2095(7) -0.4424(10) 0.177(9) Uani 1 1 d G U . . .
H97 H -0.039558 0.209595 -0.464562 0.212 Uiso 1 1 calc R U . . .
C98 C 0.3883(8) -0.0740(9) 0.4136(12) 0.233(10) Uani 1 1 d G U . . .
H98 H 0.391222 -0.055974 0.437255 0.280 Uiso 1 1 calc R U . . .
C99 C 0.3768(8) -0.1037(11) 0.4334(14) 0.236(11) Uani 1 1 d G U . . .
H99 H 0.371852 -0.105959 0.470658 0.284 Uiso 1 1 calc R U . . .
C100 C 0.3725(8) -0.1301(9) 0.3988(18) 0.236(11) Uani 1 1 d G U . . .
H100 H 0.364626 -0.150428 0.412352 0.283 Uiso 1 1 calc R U . . .
C101 C 0.3797(8) -0.1269(6) 0.3443(17) 0.234(11) Uani 1 1 d G U . . .
C102 C 0.3912(6) -0.0972(6) 0.3245(12) 0.233(10) Uani 1 1 d G U . . .
C103 C 0.3955(6) -0.0708(6) 0.3591(12) 0.229(9) Uani 1 1 d G U . . .
C104 C 0.4070(8) -0.0411(6) 0.3393(17) 0.226(9) Uani 1 1 d G U . . .
C105 C 0.4142(8) -0.0378(9) 0.2848(18) 0.230(10) Uani 1 1 d G U . . .
H105 H 0.422084 -0.017488 0.271230 0.277 Uiso 1 1 calc R U . . .
C106 C 0.4099(8) -0.0642(11) 0.2502(14) 0.233(10) Uani 1 1 d G U . . .
H106 H 0.414858 -0.061956 0.212923 0.280 Uiso 1 1 calc R U . . .
C107 C 0.3984(8) -0.0939(9) 0.2700(12) 0.231(10) Uani 1 1 d G U . . .
H107 H 0.395489 -0.111942 0.246324 0.278 Uiso 1 1 calc R U . . .
O23 O 0.3507(10) -0.0115(10) 0.3754(17) 0.208(11) Uani 1 1 d D U . . .
O24 O 0.4032(10) -0.0242(8) 0.3890(17) 0.212(8) Uani 1 1 d D U . . .
S1 S 0.2569(4) 0.3993(4) 0.3047(8) 0.190(6) Uani 1 1 d D U . . .
O40 O 0.2628(8) 0.3643(6) 0.3002(14) 0.161(10) Uani 1 1 d D U . . .
C108 C 0.2926(10) 0.4159(11) 0.332(2) 0.177(13) Uani 1 1 d D U . . .
H10A H 0.289959 0.439641 0.335425 0.266 Uiso 1 1 calc R U . . .
H10B H 0.296834 0.406127 0.366918 0.266 Uiso 1 1 calc R U . . .
H10C H 0.311005 0.411293 0.307392 0.266 Uiso 1 1 calc R U . . .
C109 C 0.2510(14) 0.4114(12) 0.2377(14) 0.184(13) Uani 1 1 d D U . . .
H10D H 0.246777 0.435065 0.236432 0.277 Uiso 1 1 calc R U . . .
H10E H 0.270675 0.406420 0.216604 0.277 Uiso 1 1 calc R U . . .
H10F H 0.232224 0.399663 0.222487 0.277 Uiso 1 1 calc R U . . .
S2 S 0.1851(3) 0.0601(3) 0.1027(6) 0.139(4) Uani 1 1 d D U . . .
O41 O 0.1576(6) 0.0792(6) 0.0761(12) 0.135(8) Uani 1 1 d D U . . .
C110 C 0.1695(10) 0.0207(7) 0.1125(18) 0.133(11) Uani 1 1 d D U . . .
H11A H 0.186221 0.006974 0.129684 0.200 Uiso 1 1 calc R U . . .
H11B H 0.150140 0.021850 0.135801 0.200 Uiso 1 1 calc R U . . .
H11C H 0.163407 0.011198 0.077701 0.200 Uiso 1 1 calc R U . . .
C111 C 0.1903(11) 0.0775(9) 0.1677(12) 0.135(11) Uani 1 1 d D U . . .
H11D H 0.207944 0.066021 0.186754 0.202 Uiso 1 1 calc R U . . .
H11E H 0.196033 0.100748 0.164134 0.202 Uiso 1 1 calc R U . . .
H11F H 0.169897 0.075440 0.188162 0.202 Uiso 1 1 calc R U . . .
S3 S 0.2767(5) 0.0456(4) 0.3364(8) 0.193(6) Uani 1 1 d D U . . .
O42 O 0.2799(9) 0.0590(8) 0.3914(12) 0.175(10) Uani 1 1 d D U . . .
C112 C 0.2709(13) 0.0034(6) 0.330(2) 0.191(14) Uani 1 1 d D U . . .
H12A H 0.269159 -0.002496 0.292298 0.287 Uiso 1 1 calc R U . . .
H12B H 0.289585 -0.008100 0.346566 0.287 Uiso 1 1 calc R U . . .
H12C H 0.250758 -0.002925 0.349238 0.287 Uiso 1 1 calc R U . . .
C113 C 0.2412(11) 0.0606(10) 0.303(2) 0.189(14) Uani 1 1 d D U . . .
H12D H 0.240058 0.051137 0.266549 0.283 Uiso 1 1 calc R U . . .
H12E H 0.221624 0.054455 0.323203 0.283 Uiso 1 1 calc R U . . .
H12F H 0.242466 0.084539 0.300081 0.283 Uiso 1 1 calc R U . . .
N12 N 0.3218(7) 0.3218(7) 0.500000 0.251(12) Uani 1 2 d DS TU P . .
O25 O 0.2999(6) 0.2999(6) 0.500000 0.244(15) Uani 1 2 d DS TU P . .
O26 O 0.3131(11) 0.3477(8) 0.475(2) 0.251(13) Uani 1 1 d D U . . .
O27 O 0.3496(7) 0.3110(11) 0.483(2) 0.254(13) Uani 1 1 d D U . . .
N13 N 0.4409(12) 0.2303(11) 0.3674(18) 0.285(16) Uani 1 1 d D U . . .
O28 O 0.4248(12) 0.2095(12) 0.340(2) 0.300(17) Uani 1 1 d D U . . .
O29 O 0.4562(12) 0.2500(10) 0.3388(19) 0.276(16) Uani 1 1 d D U . . .
O30 O 0.4582(13) 0.2183(12) 0.4056(17) 0.285(17) Uani 1 1 d D U . . .
N14 N 0.2482(7) 0.2015(8) 0.3862(12) 0.118(8) Uani 1 1 d D U . . .
O31 O 0.2472(6) 0.2167(6) 0.3416(9) 0.117(8) Uani 1 1 d D U . . .
O32 O 0.2726(6) 0.1851(7) 0.3988(11) 0.141(9) Uani 1 1 d D U . . .
O33 O 0.2236(6) 0.2018(6) 0.4150(9) 0.115(8) Uani 1 1 d D U . . .
N15 N 0.155(2) 0.413(2) 0.433(4) 0.65(4) Uani 1 1 d D U . . .
O34 O 0.164(3) 0.3843(19) 0.423(6) 0.65(4) Uani 1 1 d D U . . .
O35 O 0.165(3) 0.427(3) 0.474(4) 0.65(4) Uani 1 1 d D U . . .
O36 O 0.128(2) 0.423(3) 0.413(5) 0.65(4) Uani 1 1 d D U . . .
N16 N 0.0901(16) 0.0418(11) 0.174(2) 0.36(2) Uani 1 1 d D U . . .
O37 O 0.0735(15) 0.0207(12) 0.151(2) 0.34(2) Uani 1 1 d D U . . .
O38 O 0.0833(16) 0.0714(11) 0.166(3) 0.36(2) Uani 1 1 d D U . . .
O39 O 0.0997(16) 0.0345(15) 0.221(2) 0.37(2) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N3 2.01(2) . ?
Pd1 N4 2.020(10) . ?
Pd1 N1 2.025(17) . ?
Pd1 N2 2.050(16) . ?
Pd2 N6 1.90(3) . ?
Pd2 N5 2.001(17) 7 ?
Pd2 N5 2.001(17) . ?
Pd2 N7 2.04(3) . ?
Pd3 N9 2.023(10) . ?
Pd3 N10 2.023(12) . ?
Pd3 N11 2.031(13) . ?
Pd3 N8 2.030(12) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9500 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 C6 1.49(2) . ?
C5 H5 0.9500 . ?
C6 O1 1.20(2) . ?
C6 O2 1.34(2) . ?
O2 C7 1.34(2) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 O3 1.30(3) . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
O3 C13 1.30(2) . ?
O4 C13 1.20(2) . ?
C13 C15 1.48(2) . ?
N5 C14 1.3900 . ?
N5 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 C19 1.48(2) . ?
C18 H18 0.9500 . ?
C19 O5 1.22(2) . ?
C19 O6 1.36(2) . ?
O6 C20 1.43(3) . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 O7 1.30(3) . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
O7 C26 1.35(2) . ?
O8 C26 1.19(2) . ?
C26 C28 1.52(3) . ?
N8 C27 1.3900 . ?
N8 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
N2 C32 1.3900 . ?
N2 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 C37 1.51(2) . ?
C36 H36 0.9500 . ?
O9 C37 1.21(2) . ?
O10 C37 1.33(2) . ?
O10 C38 1.36(2) . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 O11 1.49(2) . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
O11 C44 1.37(2) . ?
O12 C44 1.21(2) . ?
C44 C46 1.49(2) . ?
N6 C45 1.33(2) 7 ?
N6 C45 1.33(2) . ?
C45 C46 1.39(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.36(2) . ?
C47 H47 0.9500 . ?
N7 C48 1.31(2) 7 ?
N7 C48 1.31(2) . ?
C48 C49 1.39(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.37(2) . ?
C49 C51 1.50(3) . ?
C50 H50 0.9500 . ?
C51 O13 1.19(2) . ?
C51 O14 1.30(2) . ?
O14 C52 1.34(3) . ?
C52 C53 1.3900 . ?
C52 C57 1.3900 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 O15 1.38(3) . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 O16 1.18(2) . ?
C58 O15 1.33(3) . ?
C58 C60 1.46(3) . ?
N10 C59 1.3900 . ?
N10 C63 1.3900 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
N9 C64 1.3900 . ?
N9 C68 1.3900 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 C69 1.47(3) . ?
C68 H68 0.9500 . ?
C69 O23 1.19(3) . ?
C69 O24 1.33(3) . ?
N4 C70 1.3900 . ?
N4 C74 1.3900 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 C86 1.48(3) . ?
C74 H74 0.9500 . ?
N3 C75 1.3900 . ?
N3 C79 1.3900 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.3900 . ?
C76 C87 1.48(3) . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 C79 1.3900 . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
N11 C80 1.3900 . ?
N11 C84 1.3900 . ?
C80 C81 1.3900 . ?
C80 H80 0.9500 . ?
C81 C82 1.3900 . ?
C81 C85 1.46(3) . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 O18 1.22(3) . ?
C85 O17 1.36(3) . ?
O17 C91 1.5(4) 7 ?
C86 O20 1.22(3) . ?
C86 O19 1.38(3) . ?
O19 C101 1.7(6) 7 ?
C87 O22 1.21(2) . ?
C87 O21 1.39(3) . ?
O21 C94 1.61(2) . ?
C88 C89 1.3900 . ?
C88 C93 1.3900 . ?
C88 H88 0.9500 . ?
C89 C90 1.3900 . ?
C89 H89 0.9500 . ?
C90 C91 1.3900 . ?
C90 H90 0.9500 . ?
C91 C92 1.3900 . ?
C92 C93 1.3900 . ?
C92 C97 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 C97 1.3900 . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 C99 1.3900 . ?
C98 C103 1.3900 . ?
C98 H98 0.9500 . ?
C99 C100 1.3900 . ?
C99 H99 0.9500 . ?
C100 C101 1.3900 . ?
C100 H100 0.9500 . ?
C101 C102 1.3900 . ?
C102 C103 1.3900 . ?
C102 C107 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C104 O24 1.42(5) . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 C107 1.3900 . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
S1 O40 1.45(2) . ?
S1 C108 1.74(3) . ?
S1 C109 1.75(3) . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
S2 O41 1.52(2) . ?
S2 C110 1.75(2) . ?
S2 C111 1.78(3) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
S3 O42 1.48(2) . ?
S3 C112 1.74(3) . ?
S3 C113 1.78(3) . ?
C112 H12A 0.9800 . ?
C112 H12B 0.9800 . ?
C112 H12C 0.9800 . ?
C113 H12D 0.9800 . ?
C113 H12E 0.9800 . ?
C113 H12F 0.9800 . ?
N12 O25 1.26(3) . ?
N12 O26 1.27(2) . ?
N12 O26 1.27(2) 7_556 ?
N12 O27 1.29(2) . ?
N12 O27 1.29(2) 7_556 ?
O26 O27 1.04(6) 7_556 ?
N13 O29 1.24(3) . ?
N13 O28 1.28(3) . ?
N13 O30 1.28(3) . ?
N14 O33 1.23(2) . ?
N14 O32 1.24(2) . ?
N14 O31 1.27(2) . ?
N15 O35 1.25(3) . ?
N15 O36 1.26(3) . ?
N15 O34 1.26(3) . ?
N16 O37 1.24(3) . ?
N16 O38 1.26(3) . ?
N16 O39 1.26(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pd1 N4 89.3(11) . . ?
N3 Pd1 N1 178.1(11) . . ?
N4 Pd1 N1 89.8(10) . . ?
N3 Pd1 N2 88.5(9) . . ?
N4 Pd1 N2 175.5(11) . . ?
N1 Pd1 N2 92.5(8) . . ?
N6 Pd2 N5 90.5(6) . 7 ?
N6 Pd2 N5 90.5(6) . . ?
N5 Pd2 N5 178.9(12) 7 . ?
N6 Pd2 N7 180.0 . . ?
N5 Pd2 N7 89.5(6) 7 . ?
N5 Pd2 N7 89.5(6) . . ?
N9 Pd3 N10 94.8(12) . . ?
N9 Pd3 N11 80.8(13) . . ?
N10 Pd3 N11 174.9(13) . . ?
N9 Pd3 N8 173.1(12) . . ?
N10 Pd3 N8 91.4(10) . . ?
N11 Pd3 N8 92.8(11) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Pd1 116.9(13) . . ?
C5 N1 Pd1 123.1(13) . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C6 113(2) . . ?
C3 C4 C6 127(2) . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C5 H5 120.0 . . ?
O1 C6 O2 133(3) . . ?
O1 C6 C4 109(3) . . ?
O2 C6 C4 115(3) . . ?
C6 O2 C7 115(2) . . ?
O2 C7 C8 119(2) . . ?
O2 C7 C12 121(2) . . ?
C8 C7 C12 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
O3 C10 C9 127(2) . . ?
O3 C10 C11 112(2) . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C10 O3 C13 116(3) . . ?
O4 C13 O3 134(3) . . ?
O4 C13 C15 110(3) . . ?
O3 C13 C15 116(3) . . ?
C14 N5 C18 120.0 . . ?
C14 N5 Pd2 118.3(14) . . ?
C18 N5 Pd2 121.7(14) . . ?
C15 C14 N5 120.0 . . ?
C15 C14 H14 120.0 . . ?
N5 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C13 118(2) . . ?
C16 C15 C13 122(2) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C19 124(2) . . ?
C18 C17 C19 116(2) . . ?
C17 C18 N5 120.0 . . ?
C17 C18 H18 120.0 . . ?
N5 C18 H18 120.0 . . ?
O5 C19 O6 130(3) . . ?
O5 C19 C17 119(3) . . ?
O6 C19 C17 107(3) . . ?
C19 O6 C20 104(2) . . ?
C21 C20 C25 120.0 . . ?
C21 C20 O6 119(2) . . ?
C25 C20 O6 118(2) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
O7 C23 C24 116(2) . . ?
O7 C23 C22 124(2) . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C23 O7 C26 110(3) . . ?
O8 C26 O7 128(3) . . ?
O8 C26 C28 117(3) . . ?
O7 C26 C28 106(3) . . ?
C27 N8 C31 120.0 . . ?
C27 N8 Pd3 118.2(16) . . ?
C31 N8 Pd3 121.8(16) . . ?
C28 C27 N8 120.0 . . ?
C28 C27 H27 120.0 . . ?
N8 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C26 120(2) . . ?
C27 C28 C26 120(2) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 N8 120.0 . . ?
C30 C31 H31 120.0 . . ?
N8 C31 H31 120.0 . . ?
C32 N2 C36 120.0 . . ?
C32 N2 Pd1 121.7(12) . . ?
C36 N2 Pd1 118.2(12) . . ?
C33 C32 N2 120.0 . . ?
C33 C32 H32 120.0 . . ?
N2 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 C37 118.2(19) . . ?
C34 C35 C37 120.6(19) . . ?
C35 C36 N2 120.0 . . ?
C35 C36 H36 120.0 . . ?
N2 C36 H36 120.0 . . ?
C37 O10 C38 112(2) . . ?
O9 C37 O10 130(3) . . ?
O9 C37 C35 117(3) . . ?
O10 C37 C35 108(2) . . ?
O10 C38 C39 118(2) . . ?
O10 C38 C43 122(2) . . ?
C39 C38 C43 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 O11 115.7(18) . . ?
C40 C41 O11 123.4(17) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C44 O11 C41 109.6(19) . . ?
O12 C44 O11 130(3) . . ?
O12 C44 C46 122(2) . . ?
O11 C44 C46 108(2) . . ?
C45 N6 C45 120(3) 7 . ?
C45 N6 Pd2 120.1(14) 7 . ?
C45 N6 Pd2 120.1(14) . . ?
N6 C45 C46 120(2) . . ?
N6 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120(2) . . ?
C47 C46 C44 117.1(19) . . ?
C45 C46 C44 122(2) . . ?
C46 C47 C46 118(3) 7 . ?
C46 C47 H47 121.1 7 . ?
C46 C47 H47 121.1 . . ?
C48 N7 C48 118(3) 7 . ?
C48 N7 Pd2 121.1(17) 7 . ?
C48 N7 Pd2 121.1(17) . . ?
N7 C48 C49 123(3) . . ?
N7 C48 H48 118.6 . . ?
C49 C48 H48 118.6 . . ?
C50 C49 C48 120(2) . . ?
C50 C49 C51 122(2) . . ?
C48 C49 C51 118(2) . . ?
C49 C50 C49 117(3) . 7 ?
C49 C50 H50 121.7 . . ?
C49 C50 H50 121.7 7 . ?
O13 C51 O14 124(3) . . ?
O13 C51 C49 122(3) . . ?
O14 C51 C49 114(3) . . ?
C51 O14 C52 115(3) . . ?
O14 C52 C53 123(3) . . ?
O14 C52 C57 117(3) . . ?
C53 C52 C57 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
O15 C55 C56 124(3) . . ?
O15 C55 C54 116(3) . . ?
C56 C55 C54 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C52 120.0 . . ?
C56 C57 H57 120.0 . . ?
C52 C57 H57 120.0 . . ?
O16 C58 O15 136(3) . . ?
O16 C58 C60 116(3) . . ?
O15 C58 C60 106(3) . . ?
C58 O15 C55 112(3) . . ?
C59 N10 C63 120.0 . . ?
C59 N10 Pd3 118.6(18) . . ?
C63 N10 Pd3 121.3(18) . . ?
N10 C59 C60 120.0 . . ?
N10 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 C58 119(3) . . ?
C59 C60 C58 121(3) . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 N10 120.0 . . ?
C62 C63 H63 120.0 . . ?
N10 C63 H63 120.0 . . ?
C64 N9 C68 120.0 . . ?
C64 N9 Pd3 124(2) . . ?
C68 N9 Pd3 115(2) . . ?
C65 C64 N9 120.0 . . ?
C65 C64 H64 120.0 . . ?
N9 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C69 116(3) . . ?
C66 C67 C69 123(3) . . ?
C67 C68 N9 120.0 . . ?
C67 C68 H68 120.0 . . ?
N9 C68 H68 120.0 . . ?
O23 C69 O24 124(5) . . ?
O23 C69 C67 117(4) . . ?
O24 C69 C67 109(3) . . ?
C70 N4 C74 120.0 . . ?
C70 N4 Pd1 124.2(19) . . ?
C74 N4 Pd1 115.6(19) . . ?
C71 C70 N4 120.0 . . ?
C71 C70 H70 120.0 . . ?
N4 C70 H70 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 C86 127(3) . . ?
C74 C73 C86 112(3) . . ?
C73 C74 N4 120.0 . . ?
C73 C74 H74 120.0 . . ?
N4 C74 H74 120.0 . . ?
C75 N3 C79 120.0 . . ?
C75 N3 Pd1 115.9(16) . . ?
C79 N3 Pd1 124.1(16) . . ?
N3 C75 C76 120.0 . . ?
N3 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 C87 122(2) . . ?
C75 C76 C87 116(2) . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C79 N3 120.0 . . ?
C78 C79 H79 120.0 . . ?
N3 C79 H79 120.0 . . ?
C80 N11 C84 120.0 . . ?
C80 N11 Pd3 112(3) . . ?
C84 N11 Pd3 127(3) . . ?
C81 C80 N11 120.0 . . ?
C81 C80 H80 120.0 . . ?
N11 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 C85 122(3) . . ?
C82 C81 C85 116(3) . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 N11 120.0 . . ?
C83 C84 H84 120.0 . . ?
N11 C84 H84 120.0 . . ?
O18 C85 O17 121(3) . . ?
O18 C85 C81 120(3) . . ?
O17 C85 C81 108(3) . . ?
C85 O17 C91 116(6) . 7 ?
O20 C86 O19 118(4) . . ?
O20 C86 C73 121(4) . . ?
O19 C86 C73 107(3) . . ?
C86 O19 C101 128(5) . 7 ?
O22 C87 O21 121(3) . . ?
O22 C87 C76 119(3) . . ?
O21 C87 C76 110(2) . . ?
C87 O21 C94 121(2) . . ?
C89 C88 C93 120.0 . . ?
C89 C88 H88 120.0 . . ?
C93 C88 H88 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 O17 128(2) . 7 ?
C92 C91 O17 111(2) . 7 ?
C93 C92 C91 120.0 . . ?
C93 C92 C97 120.0 . . ?
C91 C92 C97 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 C88 120.0 . . ?
C92 C93 C88 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 O21 89.2(15) . . ?
C95 C94 O21 149.4(15) . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C97 C92 120.0 . . ?
C96 C97 H97 120.0 . . ?
C92 C97 H97 120.0 . . ?
C99 C98 C103 120.0 . . ?
C99 C98 H98 120.0 . . ?
C103 C98 H98 120.0 . . ?
C100 C99 C98 120.0 . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C100 C101 120.0 . . ?
C99 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 O19 114(2) . 7 ?
C100 C101 O19 123(2) . 7 ?
C103 C102 C101 120.0 . . ?
C103 C102 C107 120.0 . . ?
C101 C102 C107 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 C98 120.0 . . ?
C102 C103 C98 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 O24 145(2) . . ?
C103 C104 O24 95(2) . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C107 120.0 . . ?
C105 C106 H106 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 C102 120.0 . . ?
C106 C107 H107 120.0 . . ?
C102 C107 H107 120.0 . . ?
C69 O24 C104 110(4) . . ?
O40 S1 C108 106(2) . . ?
O40 S1 C109 103(2) . . ?
C108 S1 C109 112(3) . . ?
S1 C108 H10A 109.5 . . ?
S1 C108 H10B 109.5 . . ?
H10A C108 H10B 109.5 . . ?
S1 C108 H10C 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
S1 C109 H10D 109.5 . . ?
S1 C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
S1 C109 H10F 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
O41 S2 C110 105.3(19) . . ?
O41 S2 C111 106.0(19) . . ?
C110 S2 C111 107(2) . . ?
S2 C110 H11A 109.5 . . ?
S2 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
S2 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
S2 C111 H11D 109.5 . . ?
S2 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
S2 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
O42 S3 C112 117(3) . . ?
O42 S3 C113 112(2) . . ?
C112 S3 C113 101.0(17) . . ?
S3 C112 H12A 109.5 . . ?
S3 C112 H12B 109.5 . . ?
H12A C112 H12B 109.5 . . ?
S3 C112 H12C 109.5 . . ?
H12A C112 H12C 109.5 . . ?
H12B C112 H12C 109.5 . . ?
S3 C113 H12D 109.5 . . ?
S3 C113 H12E 109.5 . . ?
H12D C113 H12E 109.5 . . ?
S3 C113 H12F 109.5 . . ?
H12D C113 H12F 109.5 . . ?
H12E C113 H12F 109.5 . . ?
O25 N12 O26 113(2) . . ?
O25 N12 O26 113(2) . 7_556 ?
O26 N12 O26 134(5) . 7_556 ?
O25 N12 O27 112(2) . . ?
O26 N12 O27 112(2) . . ?
O26 N12 O27 48(3) 7_556 . ?
O25 N12 O27 113(2) . 7_556 ?
O26 N12 O27 48(3) . 7_556 ?
O26 N12 O27 112(2) 7_556 7_556 ?
O27 N12 O27 135(5) . 7_556 ?
O27 O26 N12 67(2) 7_556 . ?
O26 O27 N12 65(2) 7_556 . ?
O29 N13 O28 112(3) . . ?
O29 N13 O30 113(3) . . ?
O28 N13 O30 116(4) . . ?
O33 N14 O32 121(3) . . ?
O33 N14 O31 118(3) . . ?
O32 N14 O31 120(3) . . ?
O35 N15 O36 117(4) . . ?
O35 N15 O34 119(4) . . ?
O36 N15 O34 119(4) . . ?
O37 N16 O38 118(4) . . ?
O37 N16 O39 116(4) . . ?
O38 N16 O39 117(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.0 . . . . ?
Pd1 N1 C1 C2 -179.8(14) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C6 180(3) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C6 C4 C5 N1 -180(2) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Pd1 N1 C5 C4 179.8(15) . . . . ?
C5 C4 C6 O1 -176(3) . . . . ?
C3 C4 C6 O1 4(4) . . . . ?
C5 C4 C6 O2 -12(4) . . . . ?
C3 C4 C6 O2 169(2) . . . . ?
O1 C6 O2 C7 -5(6) . . . . ?
C4 C6 O2 C7 -165(3) . . . . ?
C6 O2 C7 C8 73(3) . . . . ?
C6 O2 C7 C12 -108(3) . . . . ?
O2 C7 C8 C9 178(2) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 O3 -176(3) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
O3 C10 C11 C12 177(2) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
O2 C7 C12 C11 -178(3) . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C9 C10 O3 C13 -59(4) . . . . ?
C11 C10 O3 C13 125(3) . . . . ?
C10 O3 C13 O4 0(7) . . . . ?
C10 O3 C13 C15 167(3) . . . . ?
C18 N5 C14 C15 0.0 . . . . ?
Pd2 N5 C14 C15 178.4(15) . . . . ?
N5 C14 C15 C16 0.0 . . . . ?
N5 C14 C15 C13 -177(3) . . . . ?
O4 C13 C15 C14 170(3) . . . . ?
O3 C13 C15 C14 -1(4) . . . . ?
O4 C13 C15 C16 -6(4) . . . . ?
O3 C13 C15 C16 -177(2) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C13 C15 C16 C17 176(3) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C19 173(3) . . . . ?
C16 C17 C18 N5 0.0 . . . . ?
C19 C17 C18 N5 -173(3) . . . . ?
C14 N5 C18 C17 0.0 . . . . ?
Pd2 N5 C18 C17 -178.3(15) . . . . ?
C16 C17 C19 O5 22(5) . . . . ?
C18 C17 C19 O5 -165(3) . . . . ?
C16 C17 C19 O6 -176(2) . . . . ?
C18 C17 C19 O6 -3(4) . . . . ?
O5 C19 O6 C20 -20(6) . . . . ?
C17 C19 O6 C20 -180(3) . . . . ?
C19 O6 C20 C21 117(3) . . . . ?
C19 O6 C20 C25 -82(3) . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
O6 C20 C21 C22 160(3) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 O7 -175(3) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
O7 C23 C24 C25 176(3) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
O6 C20 C25 C24 -160(3) . . . . ?
C24 C23 O7 C26 94(3) . . . . ?
C22 C23 O7 C26 -90(3) . . . . ?
C23 O7 C26 O8 -26(6) . . . . ?
C23 O7 C26 C28 -171(3) . . . . ?
C31 N8 C27 C28 0.0 . . . . ?
Pd3 N8 C27 C28 178.6(15) . . . . ?
N8 C27 C28 C29 0.0 . . . . ?
N8 C27 C28 C26 -175(3) . . . . ?
O8 C26 C28 C29 6(5) . . . . ?
O7 C26 C28 C29 156(2) . . . . ?
O8 C26 C28 C27 -179(3) . . . . ?
O7 C26 C28 C27 -29(4) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C26 C28 C29 C30 175(3) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 N8 0.0 . . . . ?
C27 N8 C31 C30 0.0 . . . . ?
Pd3 N8 C31 C30 -178.5(16) . . . . ?
C36 N2 C32 C33 0.0 . . . . ?
Pd1 N2 C32 C33 176.4(14) . . . . ?
N2 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C33 C34 C35 C37 168(3) . . . . ?
C34 C35 C36 N2 0.0 . . . . ?
C37 C35 C36 N2 -168(2) . . . . ?
C32 N2 C36 C35 0.0 . . . . ?
Pd1 N2 C36 C35 -176.5(14) . . . . ?
C38 O10 C37 O9 -29(6) . . . . ?
C38 O10 C37 C35 176(2) . . . . ?
C36 C35 C37 O9 -178(3) . . . . ?
C34 C35 C37 O9 14(4) . . . . ?
C36 C35 C37 O10 -20(4) . . . . ?
C34 C35 C37 O10 172(2) . . . . ?
C37 O10 C38 C39 114(3) . . . . ?
C37 O10 C38 C43 -67(3) . . . . ?
O10 C38 C39 C40 179(2) . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C39 C40 C41 O11 -169(2) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
O11 C41 C42 C43 169.5(18) . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
O10 C38 C43 C42 -179(2) . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
C42 C41 O11 C44 98(2) . . . . ?
C40 C41 O11 C44 -93(2) . . . . ?
C41 O11 C44 O12 -1(5) . . . . ?
C41 O11 C44 C46 -176(2) . . . . ?
C45 N6 C45 C46 4(2) 7 . . . ?
Pd2 N6 C45 C46 -176(2) . . . . ?
N6 C45 C46 C47 -7(4) . . . . ?
N6 C45 C46 C44 174(3) . . . . ?
O12 C44 C46 C47 -11(5) . . . . ?
O11 C44 C46 C47 165(2) . . . . ?
O12 C44 C46 C45 168(3) . . . . ?
O11 C44 C46 C45 -16(4) . . . . ?
C45 C46 C47 C46 4(2) . . . 7 ?
C44 C46 C47 C46 -178(3) . . . 7 ?
C48 N7 C48 C49 3(3) 7 . . . ?
Pd2 N7 C48 C49 -177(3) . . . . ?
N7 C48 C49 C50 -6(6) . . . . ?
N7 C48 C49 C51 179(3) . . . . ?
C48 C49 C50 C49 3(3) . . . 7 ?
C51 C49 C50 C49 177(5) . . . 7 ?
C50 C49 C51 O13 12(7) . . . . ?
C48 C49 C51 O13 -174(4) . . . . ?
C50 C49 C51 O14 -174(3) . . . . ?
C48 C49 C51 O14 0(6) . . . . ?
O13 C51 O14 C52 3(6) . . . . ?
C49 C51 O14 C52 -171(3) . . . . ?
C51 O14 C52 C53 -106(3) . . . . ?
C51 O14 C52 C57 82(4) . . . . ?
O14 C52 C53 C54 -172(3) . . . . ?
C57 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 O15 179(3) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
O15 C55 C56 C57 -179(3) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C52 0.0 . . . . ?
O14 C52 C57 C56 172(3) . . . . ?
C53 C52 C57 C56 0.0 . . . . ?
O16 C58 O15 C55 7(8) . . . . ?
C60 C58 O15 C55 170(3) . . . . ?
C56 C55 O15 C58 -83(4) . . . . ?
C54 C55 O15 C58 98(3) . . . . ?
C63 N10 C59 C60 0.0 . . . . ?
Pd3 N10 C59 C60 -177.6(18) . . . . ?
N10 C59 C60 C61 0.0 . . . . ?
N10 C59 C60 C58 178(3) . . . . ?
O16 C58 C60 C61 -23(5) . . . . ?
O15 C58 C60 C61 170(2) . . . . ?
O16 C58 C60 C59 160(3) . . . . ?
O15 C58 C60 C59 -7(4) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C58 C60 C61 C62 -178(3) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 N10 0.0 . . . . ?
C59 N10 C63 C62 0.0 . . . . ?
Pd3 N10 C63 C62 177.5(18) . . . . ?
C68 N9 C64 C65 0.0 . . . . ?
Pd3 N9 C64 C65 -165(3) . . . . ?
N9 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C69 -171(5) . . . . ?
C66 C67 C68 N9 0.0 . . . . ?
C69 C67 C68 N9 172(4) . . . . ?
C64 N9 C68 C67 0.0 . . . . ?
Pd3 N9 C68 C67 166(2) . . . . ?
C68 C67 C69 O23 -11(8) . . . . ?
C66 C67 C69 O23 161(5) . . . . ?
C68 C67 C69 O24 -159(4) . . . . ?
C66 C67 C69 O24 13(7) . . . . ?
C74 N4 C70 C71 0.0 . . . . ?
Pd1 N4 C70 C71 176(2) . . . . ?
N4 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C71 C72 C73 C86 169(4) . . . . ?
C72 C73 C74 N4 0.0 . . . . ?
C86 C73 C74 N4 -171(3) . . . . ?
C70 N4 C74 C73 0.0 . . . . ?
Pd1 N4 C74 C73 -176.0(18) . . . . ?
C79 N3 C75 C76 0.0 . . . . ?
Pd1 N3 C75 C76 179.1(17) . . . . ?
N3 C75 C76 C77 0.0 . . . . ?
N3 C75 C76 C87 164(3) . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C87 C76 C77 C78 -163(3) . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C77 C78 C79 N3 0.0 . . . . ?
C75 N3 C79 C78 0.0 . . . . ?
Pd1 N3 C79 C78 -179.0(18) . . . . ?
C84 N11 C80 C81 0.0 . . . . ?
Pd3 N11 C80 C81 -171(2) . . . . ?
N11 C80 C81 C82 0.0 . . . . ?
N11 C80 C81 C85 -164(4) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C85 C81 C82 C83 165(4) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 N11 0.0 . . . . ?
C80 N11 C84 C83 0.0 . . . . ?
Pd3 N11 C84 C83 169(2) . . . . ?
C80 C81 C85 O18 139(4) . . . . ?
C82 C81 C85 O18 -26(7) . . . . ?
C80 C81 C85 O17 -7(6) . . . . ?
C82 C81 C85 O17 -171(3) . . . . ?
O18 C85 O17 C91 7(12) . . . 7 ?
C81 C85 O17 C91 152(10) . . . 7 ?
C72 C73 C86 O20 -177(4) . . . . ?
C74 C73 C86 O20 -7(6) . . . . ?
C72 C73 C86 O19 -37(5) . . . . ?
C74 C73 C86 O19 132(3) . . . . ?
O20 C86 O19 C101 -35(16) . . . 7 ?
C73 C86 O19 C101 -175(15) . . . 7 ?
C77 C76 C87 O22 -20(6) . . . . ?
C75 C76 C87 O22 177(4) . . . . ?
C77 C76 C87 O21 -165(3) . . . . ?
C75 C76 C87 O21 32(4) . . . . ?
O22 C87 O21 C94 -15(7) . . . . ?
C76 C87 O21 C94 130(3) . . . . ?
C93 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C89 C90 C91 O17 -171(3) . . . 7 ?
C90 C91 C92 C93 0.0 . . . . ?
O17 C91 C92 C93 172(2) 7 . . . ?
C90 C91 C92 C97 180.0 . . . . ?
O17 C91 C92 C97 -8(2) 7 . . . ?
C91 C92 C93 C94 180.0 . . . . ?
C97 C92 C93 C94 0.0 . . . . ?
C91 C92 C93 C88 0.0 . . . . ?
C97 C92 C93 C88 180.0 . . . . ?
C89 C88 C93 C94 180.0 . . . . ?
C89 C88 C93 C92 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C88 C93 C94 C95 180.0 . . . . ?
C92 C93 C94 O21 -170.2(18) . . . . ?
C88 C93 C94 O21 9.8(18) . . . . ?
C87 O21 C94 C93 110(3) . . . . ?
C87 O21 C94 C95 -54(5) . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
O21 C94 C95 C96 160(4) . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C95 C96 C97 C92 0.0 . . . . ?
C93 C92 C97 C96 0.0 . . . . ?
C91 C92 C97 C96 180.0 . . . . ?
C103 C98 C99 C100 0.0 . . . . ?
C98 C99 C100 C101 0.0 . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C99 C100 C101 O19 -162(3) . . . 7 ?
C100 C101 C102 C103 0.0 . . . . ?
O19 C101 C102 C103 164(3) 7 . . . ?
C100 C101 C102 C107 180.0 . . . . ?
O19 C101 C102 C107 -16(3) 7 . . . ?
C101 C102 C103 C104 180.0 . . . . ?
C107 C102 C103 C104 0.0 . . . . ?
C101 C102 C103 C98 0.0 . . . . ?
C107 C102 C103 C98 180.0 . . . . ?
C99 C98 C103 C104 180.0 . . . . ?
C99 C98 C103 C102 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C98 C103 C104 C105 180.0 . . . . ?
C102 C103 C104 O24 175(3) . . . . ?
C98 C103 C104 O24 -5(3) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
O24 C104 C105 C106 -171(5) . . . . ?
C104 C105 C106 C107 0.0 . . . . ?
C105 C106 C107 C102 0.0 . . . . ?
C103 C102 C107 C106 0.0 . . . . ?
C101 C102 C107 C106 180.0 . . . . ?
O23 C69 O24 C104 57(9) . . . . ?
C67 C69 O24 C104 -157(4) . . . . ?
C105 C104 O24 C69 65(6) . . . . ?
C103 C104 O24 C69 -107(4) . . . . ?
O25 N12 O26 O27 100(4) . . . 7_556 ?
O26 N12 O26 O27 -80(4) 7_556 . . 7_556 ?
O27 N12 O26 O27 -132(6) . . . 7_556 ?
O25 N12 O27 O26 -101(4) . . . 7_556 ?
O26 N12 O27 O26 130(6) . . . 7_556 ?
O27 N12 O27 O26 79(4) 7_556 . . 7_556 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N14 0.95 2.64 3.53(4) 154.7 3_454 yes
C1 H1 O33 0.95 2.32 3.25(3) 164.2 3_454 yes
C2 H2 O32 0.95 2.47 3.19(3) 132.3 4_455 yes
C5 H5 O40 0.95 2.56 3.33(4) 138.7 3_454 yes
C8 H8 O26 0.95 2.60 3.30(4) 131.3 3_454 yes
C8 H8 O27 0.95 2.22 3.09(3) 151.4 4_455 yes
C9 H9 O9 0.95 2.63 3.26(3) 124.4 8 yes
C14 H14 S2 0.95 3.00 3.89(2) 157.5 7 yes
C14 H14 O41 0.95 2.32 3.12(4) 141.3 7 yes
C18 H18 O41 0.95 2.58 3.34(3) 137.2 . yes
C24 H24 O33 0.95 2.64 3.45(3) 143.7 . yes
C27 H27 O42 0.95 2.39 3.22(4) 145.3 . yes
C32 H32 O31 0.95 2.64 3.42(3) 140.5 3_454 yes
C36 H36 O40 0.95 2.58 3.36(4) 139.7 3_454 yes
C40 H40 O37 0.95 2.47 3.19(6) 132.2 7 yes
C43 H43 O26 0.95 2.63 3.39(4) 137.5 3_454 yes
C45 H45 O41 0.95 2.37 3.19(4) 144.1 7 yes
C48 H48 O41 0.95 2.43 3.24(4) 143.1 . yes
C56 H56 O31 0.95 2.41 3.30(3) 155.7 . yes
C59 H59 O42 0.95 2.61 3.37(4) 137.5 . yes
C62 H62 O1 0.95 2.41 2.96(3) 116.4 4 yes
C62 H62 O35 0.95 2.79 3.37(14) 120.7 7_556 yes
C63 H63 N15 0.95 2.63 3.50(12) 153.0 7_556 yes
C63 H63 O35 0.95 2.64 3.30(14) 127.1 7_556 yes
C64 H64 O36 0.95 2.71 3.51(14) 142.3 7_556 yes
C68 H68 O42 0.95 2.53 3.37(4) 146.6 . yes
C70 H70 O31 0.95 2.39 3.19(3) 140.8 3_454 yes
C74 H74 O40 0.95 2.48 3.33(4) 148.8 3_454 yes
C75 H75 O40 0.95 2.38 3.21(4) 146.0 3_454 yes
C79 H79 O31 0.95 2.37 3.14(3) 138.1 3_454 yes
C80 H80 O42 0.95 2.38 3.23(4) 149.0 . yes
C108 H10B O10 0.98 2.66 3.17(5) 112.8 2 yes
C109 H10F O20 0.98 2.63 3.47(7) 144.0 2 yes
C110 H11C O11 0.98 2.54 3.16(4) 120.8 7 yes
C111 H11E O14 0.98 2.59 3.47(5) 149.6 . yes
C112 H12B O23 0.98 2.60 3.50(6) 152.2 . yes
C1 H1 N14 0.95 2.64 3.53(4) 154.7 3_454 yes
C1 H1 O33 0.95 2.32 3.25(3) 164.2 3_454 yes
C2 H2 O32 0.95 2.47 3.19(3) 132.3 4_455 yes
C5 H5 O40 0.95 2.56 3.33(4) 138.7 3_454 yes
C8 H8 O26 0.95 2.60 3.30(4) 131.3 3_454 yes
C8 H8 O27 0.95 2.22 3.09(3) 151.4 4_455 yes
C9 H9 O9 0.95 2.63 3.26(3) 124.4 8 yes
C14 H14 S2 0.95 3.00 3.89(2) 157.5 7 yes
C14 H14 O41 0.95 2.32 3.12(4) 141.3 7 yes
C18 H18 O41 0.95 2.58 3.34(3) 137.2 . yes
C24 H24 O33 0.95 2.64 3.45(3) 143.7 . yes
C27 H27 O42 0.95 2.39 3.22(4) 145.3 . yes
C32 H32 O31 0.95 2.64 3.42(3) 140.5 3_454 yes
C36 H36 O40 0.95 2.58 3.36(4) 139.7 3_454 yes
C40 H40 O37 0.95 2.47 3.19(6) 132.2 7 yes
C43 H43 O26 0.95 2.63 3.39(4) 137.5 3_454 yes
C45 H45 O41 0.95 2.37 3.19(4) 144.1 7 yes
C48 H48 O41 0.95 2.43 3.24(4) 143.1 . yes
C56 H56 O31 0.95 2.41 3.30(3) 155.7 . yes
C59 H59 O42 0.95 2.61 3.37(4) 137.5 . yes
C62 H62 O1 0.95 2.41 2.96(3) 116.4 4 yes
C62 H62 O35 0.95 2.79 3.37(14) 120.7 7_556 yes
C63 H63 N15 0.95 2.63 3.50(12) 153.0 7_556 yes
C63 H63 O34 0.95 2.41 3.25(14) 146.7 7_556 yes
C63 H63 O35 0.95 2.64 3.30(14) 127.1 7_556 yes
C68 H68 O42 0.95 2.53 3.37(4) 146.6 . yes
C70 H70 O31 0.95 2.39 3.19(3) 140.8 3_454 yes
C74 H74 O40 0.95 2.48 3.33(4) 148.8 3_454 yes
C75 H75 O40 0.95 2.38 3.21(4) 146.0 3_454 yes
C79 H79 O31 0.95 2.37 3.14(3) 138.1 3_454 yes
C80 H80 O42 0.95 2.38 3.23(4) 149.0 . yes
C108 H10B O10 0.98 2.66 3.17(5) 112.8 2 yes
C109 H10F O20 0.98 2.63 3.47(7) 144.0 2 yes
C110 H11C O11 0.98 2.54 3.16(4) 120.8 7 yes
C111 H11E O14 0.98 2.59 3.47(5) 149.6 . yes
C112 H12B O23 0.98 2.60 3.50(6) 152.2 . yes

_refine_diff_density_max         1.518
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.099



# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Although data were collected upto 0.80 Angstrom, the 
crystal did not diffract appreciably at higher angles. A resolution
cutoff of 1.25 Angstroms was applied during integration. 
;
_vrf_RINTA01_shelx               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal did not diffract appreciably at higher angles,
due to which a resolution cutoff of 1.25 Angstroms was applied
during integration. The dataset is of poor quality, but is 
sufficient to establish the atom connectivity.    
;
_vrf_PLAT020_shelx               
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.240 Report
RESPONSE: The crystal did not diffract appreciably at higher angles,
due to which a resolution cutoff of 1.25 Angstroms was applied
during integration. The dataset is of poor quality, but is 
sufficient to establish the atom connectivity.    
;
_vrf_PLAT090_shelx               
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       4.18 Note  
RESPONSE: The crystal did not diffract appreciably at higher angles,
due to which a resolution cutoff of 1.25 Angstroms was applied
during integration. 
;
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference O17      --C91_a    .       0.30 Ang.  
RESPONSE: All atoms have been correctly identified. This alert is 
probably due to poor quality data obtained from a crystal that
diffracted weakly at higher angles. 
;
_vrf_PLAT260_shelx               
;
PROBLEM: Large Average Ueq of Residue Including       O34      0.653 Check 
RESPONSE: These alerts are due to disorder in the nitrate counteranions,
which could not be satisfactorily resolved.
;
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03959 Ang.  
RESPONSE: The crystal diffracted weakly at higher angles, resulting
in a dataset of poor quality.
;
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  O11      ..O37      .       2.83 Ang.  
RESPONSE: These alerts are due to disorder in the nitrate counteranions,
which could not be satisfactorily resolved.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         29 Note  
RESPONSE: These reflections are cut by the beamstop.
;
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on       Pd2       1.88 eA-3  
RESPONSE: All atoms have been correctly identified and TWINROTMAT did 
not indicate the presence of twinning. This alert is most probably due
to the poor quality of the data.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2326107'
loop_
_audit_author_name
_audit_author_address
'Shobhana Krishnaswamy'
;IIT Madras
India
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C148 H128 N24 O62 Pd4 S6'
_chemical_formula_weight         3852.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.26(2)
_cell_length_b                   21.68(2)
_cell_length_c                   30.26(4)
_cell_angle_alpha                106.49(6)
_cell_angle_beta                 91.26(7)
_cell_angle_gamma                105.90(4)
_cell_volume                     10983(25)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      20.72

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             3920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.453
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            231362
_diffrn_reflns_av_unetI/netI     0.1370
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.881
_diffrn_reflns_theta_max         21.041
_diffrn_reflns_theta_full        21.041
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             231362
_reflns_number_gt                130688
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker, Apex III 2016'
_computing_cell_refinement       'Bruker, Apex III 2016'
_computing_data_reduction        'Bruker, SAINT 2016'
_computing_structure_solution    'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_molecular_graphics    'ORTEP, (Farrugia, 2012)'
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1150P)²+75.8764P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         231362
_refine_ls_number_parameters     2150
_refine_ls_number_restraints     834
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.1007
_refine_ls_wR_factor_ref         0.2999
_refine_ls_wR_factor_gt          0.2463
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.75911(11) 0.68724(9) 0.35845(5) 0.0916(6) Uani 1 1 d . . . . .
Pd2 Pd 0.75594(9) 0.68304(7) 0.57911(5) 0.0634(5) Uani 1 1 d . . . . .
Pd3 Pd 0.74562(8) 1.00796(6) 1.07717(4) 0.0478(4) Uani 1 1 d . . . . .
Pd4 Pd 0.77997(8) 0.30501(6) 0.91903(5) 0.0571(4) Uani 1 1 d . . . . .
N1 N 0.8614(11) 0.6691(9) 0.3554(6) 0.096(6) Uani 1 1 d D . . . .
C1 C 0.9073(18) 0.6902(14) 0.3257(9) 0.132(10) Uani 1 1 d D . . . .
H1 H 0.889091 0.708299 0.304388 0.158 Uiso 1 1 calc R U . . .
C2 C 0.9828(18) 0.6857(14) 0.3260(9) 0.126(9) Uani 1 1 d D . . . .
H2 H 1.015940 0.704773 0.306881 0.151 Uiso 1 1 calc R U . . .
C3 C 1.0075(19) 0.6557(17) 0.3521(10) 0.155(12) Uani 1 1 d D . . . .
H3 H 1.056098 0.648891 0.349354 0.186 Uiso 1 1 calc R U . . .
C4 C 0.9628(18) 0.6339(15) 0.3839(10) 0.131(10) Uani 1 1 d D . . . .
C5 C 0.8888(14) 0.6400(11) 0.3840(7) 0.097(7) Uani 1 1 d D . . . .
H5 H 0.856707 0.623447 0.404458 0.116 Uiso 1 1 calc R U . . .
C6 C 0.9878(18) 0.6040(17) 0.4153(9) 0.157(13) Uani 1 1 d . . . . .
H6A H 0.976188 0.555470 0.400083 0.189 Uiso 1 1 calc R U . . .
H6B H 1.043574 0.622396 0.422396 0.189 Uiso 1 1 calc R U . . .
C7 C 0.979(2) 0.5914(19) 0.4900(10) 0.153(13) Uani 1 1 d . . . . .
C8 C 0.8841(14) 0.6349(11) 0.5378(7) 0.078(6) Uani 1 1 d . . . . .
H8 H 0.869200 0.648990 0.513305 0.093 Uiso 1 1 calc R U . . .
C9 C 0.9415(16) 0.6062(13) 0.5320(9) 0.102(8) Uani 1 1 d . . . . .
C10 C 0.9616(17) 0.5843(13) 0.5693(9) 0.116(9) Uani 1 1 d . . . . .
H10 H 1.000578 0.563310 0.567676 0.140 Uiso 1 1 calc R U . . .
C11 C 0.9235(13) 0.5943(10) 0.6070(9) 0.076(6) Uani 1 1 d . . . . .
C12 C 0.8657(13) 0.6220(9) 0.6088(7) 0.072(6) Uani 1 1 d . . . . .
H12 H 0.837630 0.625596 0.634609 0.087 Uiso 1 1 calc R U . . .
C13 C 0.9420(17) 0.5706(11) 0.6468(9) 0.084(7) Uani 1 1 d . . . . .
C14 C 0.9042(14) 0.5376(15) 0.7091(9) 0.092(7) Uani 1 1 d . . . . .
C15 C 0.9332(13) 0.5736(11) 0.7531(10) 0.093(7) Uani 1 1 d . . . . .
H15 H 0.950332 0.620863 0.761517 0.111 Uiso 1 1 calc R U . . .
C16 C 0.9379(14) 0.5406(14) 0.7864(9) 0.103(8) Uani 1 1 d . . . . .
H16 H 0.958773 0.565104 0.817076 0.123 Uiso 1 1 calc R U . . .
C17 C 0.9112(14) 0.4718(14) 0.7729(9) 0.086(7) Uani 1 1 d . . . . .
C18 C 0.8826(12) 0.4347(12) 0.7274(9) 0.082(6) Uani 1 1 d . . . . .
H18 H 0.864937 0.387503 0.718757 0.099 Uiso 1 1 calc R U . . .
C19 C 0.8805(12) 0.4675(13) 0.6952(8) 0.084(7) Uani 1 1 d . . . . .
H19 H 0.863267 0.443073 0.664015 0.101 Uiso 1 1 calc R U . . .
C20 C 0.9601(15) 0.4002(12) 0.8000(8) 0.085(7) Uani 1 1 d . U . . .
C21 C 0.8832(11) 0.3460(9) 0.8538(6) 0.055(5) Uani 1 1 d . . . . .
H21 H 0.855274 0.377253 0.856787 0.066 Uiso 1 1 calc R U . . .
C22 C 0.9410(11) 0.3505(10) 0.8253(6) 0.057(5) Uani 1 1 d . . . . .
C23 C 0.9802(11) 0.3027(11) 0.8212(7) 0.071(6) Uani 1 1 d . . . . .
H23 H 1.020969 0.302399 0.802874 0.085 Uiso 1 1 calc R U . . .
C24 C 0.9575(12) 0.2550(10) 0.8451(8) 0.069(6) Uani 1 1 d . . . . .
H24 H 0.983023 0.222081 0.842250 0.083 Uiso 1 1 calc R U . . .
C25 C 0.9012(12) 0.2554(9) 0.8713(7) 0.062(5) Uani 1 1 d . . . . .
H25 H 0.886787 0.222217 0.886369 0.074 Uiso 1 1 calc R U . . .
N4 N 0.6992(11) 0.5866(9) 0.3363(5) 0.095(6) Uani 1 1 d D U . . .
C26 C 0.6871(19) 0.5617(15) 0.2907(9) 0.174(13) Uani 1 1 d D U . . .
H26 H 0.704029 0.588276 0.271091 0.209 Uiso 1 1 calc R U . . .
C27 C 0.650(2) 0.4971(17) 0.2744(9) 0.218(17) Uani 1 1 d D U . . .
H27 H 0.651139 0.474208 0.243162 0.262 Uiso 1 1 calc R U . . .
C28 C 0.609(2) 0.4622(16) 0.3017(10) 0.191(15) Uani 1 1 d D U . . .
H28 H 0.578192 0.417552 0.288990 0.230 Uiso 1 1 calc R U . . .
C29 C 0.6149(15) 0.4951(13) 0.3487(8) 0.103(8) Uani 1 1 d D U . . .
C30 C 0.6574(14) 0.5567(12) 0.3628(8) 0.096(7) Uani 1 1 d D U . . .
H30 H 0.658265 0.581369 0.393999 0.115 Uiso 1 1 calc R U . . .
C31 C 0.5676(15) 0.4549(12) 0.3775(7) 0.120(9) Uani 1 1 d . . . . .
H31A H 0.513256 0.451201 0.372083 0.144 Uiso 1 1 calc R U . . .
H31B H 0.573480 0.409554 0.369572 0.144 Uiso 1 1 calc R U . . .
C32 C 0.5663(15) 0.4617(12) 0.4551(9) 0.096(8) Uani 1 1 d . U . . .
C33 C 0.6504(11) 0.5584(9) 0.5161(6) 0.069(6) Uani 1 1 d . U . . .
H33 H 0.663303 0.580663 0.493614 0.083 Uiso 1 1 calc R U . . .
C34 C 0.5977(12) 0.4961(10) 0.5035(6) 0.076(6) Uani 1 1 d . U . . .
C35 C 0.5767(13) 0.4636(11) 0.5368(8) 0.092(7) Uani 1 1 d . U . . .
H35 H 0.542623 0.419876 0.528725 0.111 Uiso 1 1 calc R U . . .
C36 C 0.6072(13) 0.4970(11) 0.5816(7) 0.084(6) Uani 1 1 d . U . . .
C37 C 0.6602(12) 0.5567(10) 0.5908(6) 0.074(6) Uani 1 1 d . U . . .
H37 H 0.682546 0.578218 0.621600 0.089 Uiso 1 1 calc R U . . .
C38 C 0.5890(17) 0.4618(13) 0.6174(9) 0.092(7) Uani 1 1 d . . . . .
C39 C 0.6390(16) 0.4433(13) 0.6804(9) 0.085(7) Uani 1 1 d . . . . .
C40 C 0.6003(14) 0.4566(11) 0.7188(10) 0.095(7) Uani 1 1 d . . . . .
H40 H 0.573698 0.489106 0.723784 0.114 Uiso 1 1 calc R U . . .
C41 C 0.6016(14) 0.4196(13) 0.7511(8) 0.086(7) Uani 1 1 d . . . . .
H41 H 0.575201 0.426652 0.777535 0.104 Uiso 1 1 calc R U . . .
C42 C 0.6405(14) 0.3756(13) 0.7428(8) 0.081(7) Uani 1 1 d . . . . .
C43 C 0.6780(13) 0.3606(12) 0.7036(10) 0.094(7) Uani 1 1 d . . . . .
H43 H 0.701976 0.326306 0.697669 0.113 Uiso 1 1 calc R U . . .
C44 C 0.6785(14) 0.4002(15) 0.6723(9) 0.104(8) Uani 1 1 d . . . . .
H44 H 0.706722 0.394948 0.646575 0.125 Uiso 1 1 calc R U . . .
C45 C 0.6171(13) 0.2758(13) 0.7616(8) 0.080(7) Uani 1 1 d . . . . .
C46 C 0.6803(10) 0.2799(9) 0.8355(6) 0.054(5) Uani 1 1 d . . . . .
H46 H 0.696731 0.327024 0.843145 0.065 Uiso 1 1 calc R U . . .
C47 C 0.6322(11) 0.2422(10) 0.7960(7) 0.066(5) Uani 1 1 d . . . . .
C48 C 0.6067(12) 0.1732(11) 0.7861(7) 0.079(6) Uani 1 1 d . . . . .
H48 H 0.572369 0.146594 0.759704 0.095 Uiso 1 1 calc R U . . .
C49 C 0.6319(13) 0.1451(11) 0.8152(9) 0.091(7) Uani 1 1 d . . . . .
H49 H 0.617122 0.098019 0.808096 0.109 Uiso 1 1 calc R U . . .
C50 C 0.6772(11) 0.1823(10) 0.8536(7) 0.074(6) Uani 1 1 d . . . . .
H50 H 0.691438 0.162163 0.874845 0.089 Uiso 1 1 calc R U . . .
C51 C 0.8136(18) 0.8227(14) 0.3490(9) 0.167(12) Uani 1 1 d . U . . .
H51 H 0.786108 0.800342 0.319553 0.200 Uiso 1 1 calc R U . . .
C52 C 0.850(2) 0.8875(14) 0.3570(10) 0.189(14) Uani 1 1 d . U . . .
H52 H 0.854950 0.908769 0.333683 0.227 Uiso 1 1 calc R U . . .
C53 C 0.8806(18) 0.9218(14) 0.4038(9) 0.154(11) Uani 1 1 d . U . . .
H53 H 0.905292 0.968332 0.412871 0.185 Uiso 1 1 calc R U . . .
C54 C 0.8747(17) 0.8888(13) 0.4343(8) 0.138(10) Uani 1 1 d . U . . .
C55 C 0.8458(14) 0.8211(12) 0.4223(7) 0.115(8) Uani 1 1 d . U . . .
H55 H 0.849326 0.798465 0.444208 0.138 Uiso 1 1 calc R U . . .
C56 C 0.9133(19) 0.9251(13) 0.4804(8) 0.175(13) Uani 1 1 d . U . . .
H56A H 0.968815 0.934237 0.479537 0.210 Uiso 1 1 calc R U . . .
H56B H 0.902157 0.968272 0.491353 0.210 Uiso 1 1 calc R U . . .
C57 C 0.917(2) 0.9171(14) 0.5561(9) 0.165(12) Uani 1 1 d D U . . .
C58 C 0.8522(11) 0.8124(9) 0.5725(6) 0.079(6) Uani 1 1 d . U . . .
H58 H 0.841011 0.791156 0.540404 0.095 Uiso 1 1 calc R U . . .
C59 C 0.8951(12) 0.8791(10) 0.5881(6) 0.089(7) Uani 1 1 d D U . . .
C60 C 0.9225(12) 0.9054(9) 0.6340(6) 0.080(6) Uani 1 1 d . U . . .
H60 H 0.957970 0.948426 0.644815 0.096 Uiso 1 1 calc R U . . .
C61 C 0.8996(11) 0.8707(9) 0.6637(6) 0.065(5) Uani 1 1 d . U . . .
C62 C 0.8519(10) 0.8061(8) 0.6464(6) 0.059(5) Uani 1 1 d . U . . .
H62 H 0.836821 0.781306 0.667283 0.071 Uiso 1 1 calc R U . . .
C63 C 0.9268(14) 0.9053(12) 0.7137(7) 0.071(6) Uani 1 1 d . . . . .
C64 C 0.8952(7) 0.9060(7) 0.7879(3) 0.064(5) Uani 1 1 d G . . . .
C65 C 0.9181(7) 0.8738(6) 0.8171(5) 0.071(6) Uani 1 1 d G . . . .
H65 H 0.930637 0.833611 0.804485 0.086 Uiso 1 1 calc R U . . .
C66 C 0.9224(7) 0.9012(8) 0.8649(5) 0.078(6) Uani 1 1 d G . . . .
H66 H 0.937863 0.879464 0.884601 0.094 Uiso 1 1 calc R U . . .
C67 C 0.9038(8) 0.9607(8) 0.8835(4) 0.076(6) Uani 1 1 d G . . . .
C68 C 0.8809(8) 0.9928(6) 0.8543(6) 0.088(7) Uani 1 1 d G . . . .
H68 H 0.868328 1.033073 0.866916 0.106 Uiso 1 1 calc R U . . .
C69 C 0.8766(7) 0.9655(7) 0.8065(6) 0.082(6) Uani 1 1 d G . . . .
H69 H 0.861101 0.987220 0.786799 0.099 Uiso 1 1 calc R U . . .
C70 C 0.9476(14) 1.0440(13) 0.9538(8) 0.081(6) Uani 1 1 d . . . . .
C71 C 0.8590(11) 1.0391(9) 1.0155(6) 0.052(5) Uani 1 1 d . . . . .
H71 H 0.829955 0.996132 0.996986 0.062 Uiso 1 1 calc R U . . .
C72 C 0.9240(12) 1.0717(10) 0.9992(7) 0.071(6) Uani 1 1 d . . . . .
C73 C 0.9679(12) 1.1343(12) 1.0273(9) 0.089(7) Uani 1 1 d . . . . .
H73 H 1.014114 1.157061 1.018495 0.107 Uiso 1 1 calc R U . . .
C74 C 0.9418(13) 1.1619(10) 1.0682(7) 0.079(6) Uani 1 1 d . . . . .
H74 H 0.968840 1.205241 1.087217 0.095 Uiso 1 1 calc R U . . .
C75 C 0.8758(13) 1.1261(10) 1.0816(7) 0.077(6) Uani 1 1 d . . . . .
H75 H 0.858377 1.145162 1.109796 0.093 Uiso 1 1 calc R U . . .
N10 N 0.6605(11) 0.7087(8) 0.3599(6) 0.088(5) Uani 1 1 d D . . . .
C76 C 0.6257(15) 0.7064(14) 0.3179(9) 0.125(9) Uani 1 1 d D . . . .
H76 H 0.650963 0.697220 0.291123 0.150 Uiso 1 1 calc R U . . .
C77 C 0.5564(15) 0.7170(12) 0.3146(8) 0.106(8) Uani 1 1 d D . . . .
H77 H 0.533712 0.714993 0.285809 0.128 Uiso 1 1 calc R U . . .
C78 C 0.5194(14) 0.7307(12) 0.3540(7) 0.108(8) Uani 1 1 d D . . . .
H78 H 0.474167 0.743252 0.352782 0.130 Uiso 1 1 calc R U . . .
C79 C 0.5486(13) 0.7262(11) 0.3955(7) 0.086(6) Uani 1 1 d D . . . .
C80 C 0.6216(14) 0.7189(11) 0.3957(7) 0.097(7) Uani 1 1 d D . . . .
H80 H 0.645457 0.721384 0.424326 0.117 Uiso 1 1 calc R U . . .
C81 C 0.5065(16) 0.7397(14) 0.4357(8) 0.130(10) Uani 1 1 d . . . . .
H81A H 0.501951 0.785476 0.442989 0.157 Uiso 1 1 calc R U . . .
H81B H 0.454809 0.708144 0.428982 0.157 Uiso 1 1 calc R U . . .
C82 C 0.5133(18) 0.7502(14) 0.5168(9) 0.109(8) Uani 1 1 d . . . . .
N11 N 0.6668(8) 0.7208(7) 0.5854(5) 0.060(4) Uani 1 1 d D . . . .
C83 C 0.6242(11) 0.7209(9) 0.5496(6) 0.065(5) Uani 1 1 d D . . . .
H83 H 0.636684 0.703313 0.519606 0.078 Uiso 1 1 calc R U . . .
C84 C 0.5624(11) 0.7456(11) 0.5546(6) 0.075(6) Uani 1 1 d D . . . .
C85 C 0.5437(13) 0.7725(12) 0.5991(6) 0.095(7) Uani 1 1 d D . . . .
H85 H 0.501183 0.789307 0.603251 0.114 Uiso 1 1 calc R U . . .
C86 C 0.5890(13) 0.7739(12) 0.6370(7) 0.087(6) Uani 1 1 d D . . . .
C87 C 0.6480(12) 0.7459(10) 0.6287(6) 0.075(6) Uani 1 1 d D . . . .
H87 H 0.676805 0.743979 0.654152 0.090 Uiso 1 1 calc R U . . .
C88 C 0.5789(19) 0.8070(15) 0.6828(10) 0.117(9) Uani 1 1 d . . . . .
C89 C 0.6240(9) 0.8354(9) 0.7600(4) 0.096(7) Uani 1 1 d G U . . .
C90 C 0.5795(9) 0.8032(7) 0.7882(5) 0.110(7) Uani 1 1 d G U . . .
H90 H 0.547536 0.758893 0.775500 0.132 Uiso 1 1 calc R U . . .
C91 C 0.5821(8) 0.8365(8) 0.8351(5) 0.108(7) Uani 1 1 d G U . . .
H91 H 0.551965 0.814677 0.854082 0.129 Uiso 1 1 calc R U . . .
C92 C 0.6293(9) 0.9020(8) 0.8538(4) 0.091(7) Uani 1 1 d G U . . .
C93 C 0.6739(8) 0.9342(7) 0.8257(6) 0.132(9) Uani 1 1 d G U . . .
H93 H 0.705819 0.978509 0.838340 0.159 Uiso 1 1 calc R U . . .
C94 C 0.6712(8) 0.9009(9) 0.7788(5) 0.114(8) Uani 1 1 d G U . . .
H94 H 0.701392 0.922726 0.759758 0.136 Uiso 1 1 calc R U . . .
C95 C 0.5920(16) 0.9723(14) 0.9136(8) 0.108(9) Uani 1 1 d . . . . .
C96 C 0.6574(9) 0.9947(8) 0.9919(6) 0.054(5) Uani 1 1 d . U . . .
H96 H 0.682268 0.962164 0.979064 0.065 Uiso 1 1 calc R U . . .
C97 C 0.6053(11) 1.0066(10) 0.9627(7) 0.070(5) Uani 1 1 d . U . . .
C98 C 0.5705(12) 1.0547(10) 0.9836(8) 0.083(6) Uani 1 1 d . U . . .
H98 H 0.534145 1.063945 0.966029 0.100 Uiso 1 1 calc R U . . .
C99 C 0.5882(11) 1.0884(9) 1.0290(7) 0.073(6) Uani 1 1 d . U . . .
H99 H 0.564918 1.121920 1.042580 0.088 Uiso 1 1 calc R U . . .
C100 C 0.6377(10) 1.0755(8) 1.0550(6) 0.054(5) Uani 1 1 d . U . . .
H100 H 0.648751 1.099713 1.086705 0.065 Uiso 1 1 calc R U . . .
C101 C 0.8441(10) 1.0382(8) 1.1613(7) 0.057(5) Uani 1 1 d . . . . .
H101 H 0.828096 1.077223 1.168837 0.068 Uiso 1 1 calc R U . . .
C102 C 0.8931(11) 1.0302(9) 1.1920(7) 0.073(6) Uani 1 1 d . . . . .
H102 H 0.910520 1.063154 1.220812 0.088 Uiso 1 1 calc R U . . .
C103 C 0.9174(11) 0.9728(10) 1.1804(7) 0.076(6) Uani 1 1 d . . . . .
H103 H 0.950782 0.966224 1.201563 0.091 Uiso 1 1 calc R U . . .
C104 C 0.8922(9) 0.9254(8) 1.1375(7) 0.049(5) Uani 1 1 d . . . . .
C105 C 0.8413(9) 0.9356(8) 1.1086(6) 0.045(4) Uani 1 1 d . . . . .
H105 H 0.821669 0.903287 1.079758 0.054 Uiso 1 1 calc R U . . .
C106 C 0.9166(12) 0.8636(8) 1.1250(7) 0.058(5) Uani 1 1 d . . . . .
C107 C 0.8820(6) 0.7552(4) 1.0733(5) 0.059(5) Uani 1 1 d G . . . .
C108 C 0.9010(7) 0.7318(6) 1.0286(5) 0.068(5) Uani 1 1 d G . . . .
H108 H 0.909663 0.759879 1.009467 0.082 Uiso 1 1 calc R U . . .
C109 C 0.9071(7) 0.6669(6) 1.0123(3) 0.068(5) Uani 1 1 d G . . . .
H109 H 0.919890 0.651022 0.982085 0.081 Uiso 1 1 calc R U . . .
C110 C 0.8942(6) 0.6253(4) 1.0406(4) 0.046(4) Uani 1 1 d G . . . .
C111 C 0.8752(6) 0.6487(6) 1.0853(4) 0.057(5) Uani 1 1 d G . . . .
H111 H 0.866516 0.620631 1.104452 0.068 Uiso 1 1 calc R U . . .
C112 C 0.8691(6) 0.7137(6) 1.1016(4) 0.058(5) Uani 1 1 d G . . . .
H112 H 0.856289 0.729488 1.131834 0.069 Uiso 1 1 calc R U . . .
C113 C 0.9358(11) 0.5352(10) 1.0452(8) 0.073(6) Uani 1 1 d . . . . .
C114 C 0.8727(10) 0.4237(9) 0.9888(6) 0.052(5) Uani 1 1 d . . . . .
H114 H 0.851002 0.444848 0.971094 0.062 Uiso 1 1 calc R U . . .
C115 C 0.9204(11) 0.4626(9) 1.0277(6) 0.056(5) Uani 1 1 d . . . . .
C116 C 0.9548(11) 0.4329(10) 1.0539(7) 0.075(6) Uani 1 1 d . . . . .
H116 H 0.987808 0.458427 1.081100 0.090 Uiso 1 1 calc R U . . .
C117 C 0.9379(13) 0.3637(12) 1.0378(9) 0.090(7) Uani 1 1 d . . . . .
H117 H 0.959979 0.341000 1.054045 0.108 Uiso 1 1 calc R U . . .
C118 C 0.8880(12) 0.3270(10) 0.9973(7) 0.065(5) Uani 1 1 d . . . . .
H118 H 0.877412 0.280050 0.986061 0.077 Uiso 1 1 calc R U . . .
C119 C 0.6074(13) 0.9696(10) 1.1239(7) 0.073(6) Uani 1 1 d . . . . .
H119 H 0.616431 1.016275 1.136346 0.087 Uiso 1 1 calc R U . . .
C120 C 0.5466(13) 0.9292(11) 1.1349(8) 0.087(7) Uani 1 1 d . . . . .
H120 H 0.513135 0.947494 1.154088 0.105 Uiso 1 1 calc R U . . .
C121 C 0.5328(12) 0.8616(11) 1.1185(7) 0.083(6) Uani 1 1 d . . . . .
H121 H 0.490132 0.832872 1.126574 0.100 Uiso 1 1 calc R U . . .
C122 C 0.5811(11) 0.8353(10) 1.0901(6) 0.056(5) Uani 1 1 d . . . . .
C123 C 0.6402(10) 0.8788(9) 1.0792(6) 0.050(5) Uani 1 1 d . . . . .
H123 H 0.672440 0.861140 1.058663 0.060 Uiso 1 1 calc R U . . .
C124 C 0.5668(14) 0.7619(9) 1.0740(6) 0.056(5) Uani 1 1 d . . . . .
C125 C 0.6286(8) 0.6802(5) 1.0477(5) 0.059(5) Uani 1 1 d G . . . .
C126 C 0.5842(7) 0.6350(7) 1.0077(4) 0.067(5) Uani 1 1 d G . . . .
H126 H 0.552445 0.649138 0.990342 0.080 Uiso 1 1 calc R U . . .
C127 C 0.5866(7) 0.5688(6) 0.9935(4) 0.060(5) Uani 1 1 d G . . . .
H127 H 0.556585 0.538186 0.966442 0.073 Uiso 1 1 calc R U . . .
C128 C 0.6336(8) 0.5478(5) 1.0192(5) 0.067(5) Uani 1 1 d G . . . .
C129 C 0.6780(6) 0.5930(7) 1.0592(4) 0.066(5) Uani 1 1 d G . . . .
H129 H 0.709737 0.578865 1.076637 0.079 Uiso 1 1 calc R U . . .
C130 C 0.6755(7) 0.6592(6) 1.0735(4) 0.070(6) Uani 1 1 d G . . . .
H130 H 0.705598 0.689817 1.100538 0.084 Uiso 1 1 calc R U . . .
C131 C 0.6121(11) 0.4415(10) 1.0284(7) 0.059(5) Uani 1 1 d . . . . .
C132 C 0.6781(10) 0.3682(9) 0.9769(6) 0.048(4) Uani 1 1 d . . . . .
H132 H 0.698031 0.403432 0.964179 0.058 Uiso 1 1 calc R U . . .
C133 C 0.6299(9) 0.3774(8) 1.0101(7) 0.050(5) Uani 1 1 d . . . . .
C134 C 0.5998(11) 0.3263(10) 1.0287(7) 0.069(5) Uani 1 1 d . . . . .
H134 H 0.565290 0.330580 1.051212 0.083 Uiso 1 1 calc R U . . .
C135 C 0.6223(12) 0.2674(10) 1.0131(8) 0.075(6) Uani 1 1 d . . . . .
H135 H 0.603480 0.231779 1.025578 0.090 Uiso 1 1 calc R U . . .
C136 C 0.6698(11) 0.2621(10) 0.9809(7) 0.066(5) Uani 1 1 d . . . . .
H136 H 0.684184 0.222325 0.971049 0.079 Uiso 1 1 calc R U . . .
N2 N 0.8475(9) 0.6447(7) 0.5743(6) 0.065(4) Uani 1 1 d . . . . .
N3 N 0.8633(8) 0.3026(7) 0.8772(5) 0.053(4) Uani 1 1 d . . . . .
N5 N 0.6836(8) 0.5879(7) 0.5590(5) 0.064(4) Uani 1 1 d . . . . .
N6 N 0.7029(8) 0.2504(8) 0.8621(5) 0.059(4) Uani 1 1 d . . . . .
N7 N 0.8110(9) 0.7852(8) 0.3777(5) 0.084(5) Uani 1 1 d . U . . .
N8 N 0.8258(8) 0.7765(6) 0.6016(4) 0.058(4) Uani 1 1 d . U . . .
N9 N 0.8362(8) 1.0643(7) 1.0547(5) 0.048(4) Uani 1 1 d . . . . .
N12 N 0.6726(7) 1.0278(6) 1.0367(5) 0.052(4) Uani 1 1 d . U . . .
N13 N 0.8190(7) 0.9922(7) 1.1215(4) 0.045(3) Uani 1 1 d . . . . .
N14 N 0.8558(7) 0.3589(7) 0.9750(4) 0.046(3) Uani 1 1 d . . . . .
N15 N 0.6566(8) 0.9475(7) 1.0962(5) 0.055(4) Uani 1 1 d . . . . .
N16 N 0.6990(7) 0.3118(7) 0.9613(4) 0.047(4) Uani 1 1 d . . . . .
O1 O 0.9536(11) 0.6144(9) 0.4575(6) 0.132(6) Uani 1 1 d . . . . .
O2 O 1.0306(19) 0.5661(16) 0.4849(9) 0.230(15) Uani 1 1 d . . . . .
O3 O 0.8967(9) 0.5742(8) 0.6792(6) 0.094(5) Uani 1 1 d . . . . .
O4 O 0.9969(11) 0.5478(9) 0.6457(5) 0.118(6) Uani 1 1 d . . . . .
O5 O 0.9129(8) 0.4391(7) 0.8054(5) 0.083(4) Uani 1 1 d . U . . .
O6 O 1.0095(10) 0.4025(8) 0.7744(6) 0.100(5) Uani 1 1 d . U . . .
O7 O 0.5784(7) 0.4546(6) 1.0616(5) 0.069(4) Uani 1 1 d . . . . .
O8 O 0.6377(7) 0.4837(6) 1.0032(4) 0.058(3) Uani 1 1 d . . . . .
O9 O 0.5077(8) 0.7222(6) 1.0732(5) 0.076(4) Uani 1 1 d . . . . .
O10 O 0.6313(7) 0.7469(5) 1.0609(4) 0.064(3) Uani 1 1 d . . . . .
O11 O 0.5446(13) 0.9769(12) 0.8887(6) 0.173(10) Uani 1 1 d . . . . .
O12 O 0.6362(8) 0.9333(8) 0.8995(5) 0.091(5) Uani 1 1 d . . . . .
O13 O 0.5278(13) 0.8305(14) 0.6924(5) 0.186(11) Uani 1 1 d . . . . .
O14 O 0.6249(9) 0.8021(9) 0.7145(5) 0.111(6) Uani 1 1 d . . . . .
O15 O 0.4559(15) 0.7639(14) 0.5198(7) 0.194(12) Uani 1 1 d . . . . .
O16 O 0.5464(8) 0.7327(8) 0.4751(5) 0.100(5) Uani 1 1 d . . . . .
O17 O 0.9672(9) 0.8551(6) 1.1443(5) 0.099(6) Uani 1 1 d . . . . .
O18 O 0.8715(6) 0.8175(6) 1.0877(4) 0.062(3) Uani 1 1 d . . . . .
O19 O 0.9826(8) 0.5713(7) 1.0763(5) 0.085(4) Uani 1 1 d . . . . .
O20 O 0.8920(7) 0.5591(5) 1.0219(4) 0.064(3) Uani 1 1 d . . . . .
O21 O 0.9018(8) 0.9849(7) 0.9293(4) 0.078(4) Uani 1 1 d . . . . .
O22 O 1.0011(10) 1.0751(9) 0.9395(5) 0.131(7) Uani 1 1 d . . . . .
O23 O 0.8825(8) 0.8725(7) 0.7411(4) 0.078(4) Uani 1 1 d . . . . .
O24 O 0.9763(9) 0.9542(8) 0.7281(5) 0.103(5) Uani 1 1 d . . . . .
O25 O 0.9570(18) 0.9760(12) 0.5689(6) 0.282(18) Uani 1 1 d . U . . .
O26 O 0.8893(11) 0.8874(8) 0.5117(5) 0.133(6) Uani 1 1 d . U . . .
O27 O 0.5971(9) 0.4920(7) 0.4251(5) 0.101(5) Uani 1 1 d . . . . .
O28 O 0.5151(11) 0.4096(9) 0.4442(5) 0.127(6) Uani 1 1 d . . . . .
O29 O 0.6428(9) 0.4841(7) 0.6515(5) 0.098(5) Uani 1 1 d . . . . .
O30 O 0.5313(11) 0.4150(10) 0.6120(6) 0.153(9) Uani 1 1 d . . . . .
O31 O 0.6471(8) 0.3405(8) 0.7747(5) 0.085(4) Uani 1 1 d . . . . .
O32 O 0.5773(9) 0.2432(7) 0.7255(6) 0.099(5) Uani 1 1 d . . . . .
N17 N 0.216(2) 0.8682(12) 1.0547(10) 0.162(12) Uani 1 1 d D U . . .
O39 O 0.2215(15) 0.8568(11) 1.0105(8) 0.183(9) Uani 1 1 d D U . . .
O40 O 0.2219(18) 0.9213(13) 1.0754(8) 0.219(12) Uani 1 1 d D U . . .
O41 O 0.2056(12) 0.8235(11) 1.0646(7) 0.155(7) Uani 1 1 d D U . . .
N18 N 0.7985(18) 0.6996(16) 0.2237(11) 0.147(11) Uani 1 1 d . . . . .
O33 O 0.7667(19) 0.6867(16) 0.1873(10) 0.251(16) Uani 1 1 d . . . . .
O34 O 0.7626(12) 0.6854(13) 0.2526(6) 0.162(9) Uani 1 1 d . . . . .
O35 O 0.8663(15) 0.7388(13) 0.2299(8) 0.175(9) Uani 1 1 d . . . . .
N19 N -0.1298(17) 0.6976(13) 0.8762(10) 0.113(8) Uani 1 1 d . . . . .
O36 O -0.1044(14) 0.7245(13) 0.8474(9) 0.182(10) Uani 1 1 d . . . . .
O37 O -0.1975(14) 0.6748(9) 0.8697(7) 0.127(6) Uani 1 1 d . . . . .
O38 O -0.0896(17) 0.6909(14) 0.9019(9) 0.242(19) Uani 1 1 d . . . . .
N20 N 0.5436(13) 0.7978(13) 0.9575(11) 0.115(9) Uani 1 1 d D U . . .
O42 O 0.5111(17) 0.7886(15) 0.9202(7) 0.223(15) Uani 1 1 d D U . . .
O43 O 0.5514(11) 0.8508(11) 0.9834(8) 0.151(8) Uani 1 1 d D U . . .
O44 O 0.5694(12) 0.7571(10) 0.9671(11) 0.223(13) Uani 1 1 d D U . . .
N21 N 0.7737(16) 0.6889(19) 0.4692(8) 0.154(14) Uani 1 1 d D U . . .
O50 O 0.7289(16) 0.720(2) 0.4770(9) 0.27(2) Uani 1 1 d D U . . .
O51 O 0.8410(12) 0.7155(8) 0.4739(5) 0.110(5) Uani 1 1 d D U . . .
O52 O 0.7554(18) 0.6259(16) 0.4569(7) 0.30(3) Uani 1 1 d D U . . .
N22 N 0.777(4) 0.434(6) 0.434(5) 0.56(3) Uani 1 1 d D U . . .
O55 O 0.713(3) 0.396(3) 0.441(2) 0.47(3) Uani 1 1 d D U . . .
O54 O 0.766(4) 0.476(4) 0.412(3) 0.62(4) Uani 1 1 d D U . . .
O56 O 0.844(3) 0.453(3) 0.449(3) 0.48(3) Uani 1 1 d D U . . .
N23 N 0.754(3) 0.428(3) 0.569(2) 0.38(3) Uani 1 1 d D U . . .
O57 O 0.696(2) 0.370(2) 0.5498(16) 0.337(19) Uani 1 1 d D U . . .
O58 O 0.766(2) 0.469(2) 0.5415(19) 0.39(2) Uani 1 1 d D U . . .
O59 O 0.817(2) 0.424(3) 0.5834(14) 0.38(2) Uani 1 1 d D U . . .
N24 N 0.793(3) 0.230(2) 0.7253(17) 0.29(2) Uani 1 1 d D . . . .
O60 O 0.794(2) 0.2809(17) 0.7395(16) 0.32(2) Uani 1 1 d D . . . .
O61 O 0.7960(13) 0.2085(13) 0.7678(10) 0.217(11) Uani 1 1 d D . . . .
O62 O 0.863(2) 0.234(2) 0.7165(13) 0.36(2) Uani 1 1 d D . . . .
S1 S 0.4472(6) 0.3433(5) 0.8409(3) 0.159(3) Uani 1 1 d . . . . .
O45 O 0.4803(16) 0.3116(13) 0.8005(8) 0.215(11) Uani 1 1 d . . . . .
C137 C 0.5135(13) 0.4095(11) 0.8799(6) 0.129(11) Uani 1 1 d . . . . .
H13A H 0.488686 0.428912 0.906058 0.193 Uiso 1 1 calc R U . . .
H13B H 0.553283 0.393667 0.890638 0.193 Uiso 1 1 calc R U . . .
H13C H 0.536114 0.443398 0.865040 0.193 Uiso 1 1 calc R U . . .
C138 C 0.4082(15) 0.4066(13) 0.8274(10) 0.140(10) Uani 1 1 d . . . . .
H13D H 0.385863 0.428141 0.854085 0.210 Uiso 1 1 calc R U . . .
H13E H 0.449042 0.440146 0.819913 0.210 Uiso 1 1 calc R U . . .
H13F H 0.369122 0.384810 0.801143 0.210 Uiso 1 1 calc R U . . .
S2 S 0.2845(8) 0.8229(6) 0.8050(5) 0.233(6) Uani 1 1 d . . . . .
O46 O 0.2728(11) 0.8742(8) 0.8425(5) 0.140(7) Uani 1 1 d . . . . .
C139 C 0.230(2) 0.835(2) 0.7562(12) 0.232(19) Uani 1 1 d . . . . .
H13G H 0.232406 0.801888 0.727318 0.347 Uiso 1 1 calc R U . . .
H13H H 0.176375 0.828209 0.762137 0.347 Uiso 1 1 calc R U . . .
H13I H 0.251354 0.879624 0.754088 0.347 Uiso 1 1 calc R U . . .
C140 C 0.393(2) 0.850(2) 0.7919(19) 0.30(3) Uani 1 1 d . . . . .
H14A H 0.401440 0.814928 0.766203 0.446 Uiso 1 1 calc R U . . .
H14B H 0.403530 0.891576 0.784053 0.446 Uiso 1 1 calc R U . . .
H14C H 0.426328 0.856225 0.819192 0.446 Uiso 1 1 calc R U . . .
S3 S 0.7715(9) 0.4692(5) 1.1222(3) 0.234(6) Uani 1 1 d D U . . .
O53 O 0.7783(9) 0.4926(7) 1.0843(5) 0.105(5) Uani 1 1 d . U . . .
C147 C 0.764(4) 0.3939(18) 1.1250(13) 0.31(3) Uani 1 1 d D U . . .
H14V H 0.759809 0.393381 1.156779 0.468 Uiso 1 1 calc R U . . .
H14W H 0.717929 0.362574 1.105612 0.468 Uiso 1 1 calc R U . . .
H14$ H 0.808240 0.380746 1.114080 0.468 Uiso 1 1 calc R U . . .
C148 C 0.786(3) 0.5258(17) 1.1792(12) 0.36(3) Uani 1 1 d D U . . .
H1A H 0.779184 0.500596 1.201450 0.539 Uiso 1 1 calc R U . . .
H1B H 0.837969 0.556108 1.184906 0.539 Uiso 1 1 calc R U . . .
H1C H 0.749842 0.551559 1.182460 0.539 Uiso 1 1 calc R U . . .
S4 S 0.7909(3) 0.6898(3) 0.7320(2) 0.0923(18) Uani 1 1 d . . . . .
O47 O 0.7508(8) 0.6806(7) 0.6860(4) 0.095(4) Uani 1 1 d . . . . .
C141 C 0.7521(12) 0.6094(11) 0.7425(7) 0.095(7) Uani 1 1 d . . . . .
H14D H 0.775359 0.610933 0.772121 0.143 Uiso 1 1 calc R U . . .
H14E H 0.697102 0.600018 0.743141 0.143 Uiso 1 1 calc R U . . .
H14F H 0.763045 0.574202 0.718035 0.143 Uiso 1 1 calc R U . . .
C142 C 0.7505(12) 0.7416(10) 0.7749(7) 0.096(7) Uani 1 1 d . . . . .
H14G H 0.775443 0.748616 0.805313 0.144 Uiso 1 1 calc R U . . .
H14H H 0.757966 0.784637 0.769229 0.144 Uiso 1 1 calc R U . . .
H14I H 0.696184 0.719805 0.773603 0.144 Uiso 1 1 calc R U . . .
S5 S 0.7930(3) 0.8370(2) 0.96693(16) 0.0639(14) Uani 1 1 d . . . . .
O48 O 0.7650(7) 0.8874(5) 1.0016(3) 0.067(3) Uani 1 1 d . . . . .
C143 C 0.7446(11) 0.8265(9) 0.9138(6) 0.070(5) Uani 1 1 d . . . . .
H14J H 0.760236 0.794077 0.889522 0.105 Uiso 1 1 calc R U . . .
H14K H 0.689833 0.810292 0.915009 0.105 Uiso 1 1 calc R U . . .
H14L H 0.756742 0.869239 0.907235 0.105 Uiso 1 1 calc R U . . .
C144 C 0.7403(12) 0.7576(8) 0.9739(6) 0.080(6) Uani 1 1 d . . . . .
H14M H 0.755033 0.721610 0.952433 0.121 Uiso 1 1 calc R U . . .
H14N H 0.751526 0.757756 1.005435 0.121 Uiso 1 1 calc R U . . .
H14O H 0.685824 0.750792 0.967694 0.121 Uiso 1 1 calc R U . . .
S6 S 0.8001(3) 0.5055(3) 0.89602(18) 0.0732(15) Uani 1 1 d . . . . .
O49 O 0.7709(7) 0.4370(5) 0.9024(4) 0.077(4) Uani 1 1 d . . . . .
C145 C 0.7501(12) 0.5554(8) 0.9298(6) 0.081(6) Uani 1 1 d . . . . .
H14P H 0.767196 0.600341 0.926756 0.121 Uiso 1 1 calc R U . . .
H14Q H 0.695745 0.536133 0.919669 0.121 Uiso 1 1 calc R U . . .
H14R H 0.759385 0.557701 0.962036 0.121 Uiso 1 1 calc R U . . .
C146 C 0.7600(12) 0.4998(9) 0.8422(6) 0.087(6) Uani 1 1 d . . . . .
H14S H 0.777432 0.543164 0.836671 0.131 Uiso 1 1 calc R U . . .
H14T H 0.775378 0.466551 0.818451 0.131 Uiso 1 1 calc R U . . .
H14U H 0.704598 0.486447 0.841258 0.131 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N10 1.978(19) . ?
Pd1 N7 1.979(17) . ?
Pd1 N1 2.011(19) . ?
Pd1 N4 2.058(18) . ?
Pd2 N8 1.990(13) . ?
Pd2 N11 2.004(15) . ?
Pd2 N5 2.033(14) . ?
Pd2 N2 2.052(15) . ?
Pd3 N15 1.998(15) . ?
Pd3 N12 1.999(13) . ?
Pd3 N9 2.026(14) . ?
Pd3 N13 2.036(13) . ?
Pd4 N16 1.985(14) . ?
Pd4 N3 2.003(15) . ?
Pd4 N14 2.010(13) . ?
Pd4 N6 2.043(14) . ?
N1 C1 1.33(3) . ?
N1 C5 1.36(2) . ?
C1 C2 1.41(3) . ?
C1 H1 0.9400 . ?
C2 C3 1.30(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.38(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.39(3) . ?
C4 C6 1.42(3) . ?
C5 H5 0.9400 . ?
C6 O1 1.42(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 O2 1.21(3) . ?
C7 O1 1.35(3) . ?
C7 C9 1.45(4) . ?
C8 N2 1.30(2) . ?
C8 C9 1.35(3) . ?
C8 H8 0.9400 . ?
C9 C10 1.42(3) . ?
C10 C11 1.35(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.34(2) . ?
C11 C13 1.50(3) . ?
C12 N2 1.34(2) . ?
C12 H12 0.9400 . ?
C13 O4 1.23(3) . ?
C13 O3 1.30(3) . ?
C14 C15 1.35(3) . ?
C14 O3 1.39(2) . ?
C14 C19 1.39(3) . ?
C15 C16 1.40(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.37(3) . ?
C16 H16 0.9400 . ?
C17 O5 1.37(2) . ?
C17 C18 1.39(3) . ?
C18 C19 1.36(3) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 O6 1.20(2) . ?
C20 O5 1.34(3) . ?
C20 C22 1.46(3) . ?
C21 N3 1.31(2) . ?
C21 C22 1.38(2) . ?
C21 H21 0.9400 . ?
C22 C23 1.39(2) . ?
C23 C24 1.40(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.31(2) . ?
C24 H24 0.9400 . ?
C25 N3 1.36(2) . ?
C25 H25 0.9400 . ?
N4 C30 1.30(2) . ?
N4 C26 1.32(2) . ?
C26 C27 1.32(3) . ?
C26 H26 0.9400 . ?
C27 C28 1.37(3) . ?
C27 H27 0.9400 . ?
C28 C29 1.38(3) . ?
C28 H28 0.9400 . ?
C29 C30 1.29(2) . ?
C29 C31 1.52(3) . ?
C30 H30 0.9400 . ?
C31 O27 1.44(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 O28 1.21(2) . ?
C32 O27 1.32(3) . ?
C32 C34 1.46(3) . ?
C33 N5 1.320(19) . ?
C33 C34 1.37(2) . ?
C33 H33 0.9400 . ?
C34 C35 1.39(3) . ?
C35 C36 1.36(3) . ?
C35 H35 0.9400 . ?
C36 C37 1.34(2) . ?
C36 C38 1.49(3) . ?
C37 N5 1.34(2) . ?
C37 H37 0.9400 . ?
C38 O30 1.22(2) . ?
C38 O29 1.30(2) . ?
C39 C44 1.30(3) . ?
C39 C40 1.38(3) . ?
C39 O29 1.40(3) . ?
C40 C41 1.43(3) . ?
C40 H40 0.9400 . ?
C41 C42 1.31(3) . ?
C41 H41 0.9400 . ?
C42 C43 1.38(3) . ?
C42 O31 1.41(2) . ?
C43 C44 1.45(3) . ?
C43 H43 0.9400 . ?
C44 H44 0.9400 . ?
C45 O32 1.21(2) . ?
C45 O31 1.29(2) . ?
C45 C47 1.49(3) . ?
C46 N6 1.283(19) . ?
C46 C47 1.37(2) . ?
C46 H46 0.9400 . ?
C47 C48 1.38(2) . ?
C48 C49 1.34(3) . ?
C48 H48 0.9400 . ?
C49 C50 1.32(2) . ?
C49 H49 0.9400 . ?
C50 N6 1.37(2) . ?
C50 H50 0.9400 . ?
C51 C52 1.33(3) . ?
C51 N7 1.34(3) . ?
C51 H51 0.9400 . ?
C52 C53 1.42(3) . ?
C52 H52 0.9400 . ?
C53 C54 1.31(3) . ?
C53 H53 0.9400 . ?
C54 C55 1.35(3) . ?
C54 C56 1.45(3) . ?
C55 N7 1.39(2) . ?
C55 H55 0.9400 . ?
C56 O26 1.42(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 O25 1.23(3) . ?
C57 O26 1.33(3) . ?
C57 C59 1.44(3) . ?
C58 N8 1.35(2) . ?
C58 C59 1.38(2) . ?
C58 H58 0.9400 . ?
C59 C60 1.37(2) . ?
C60 C61 1.33(2) . ?
C60 H60 0.9400 . ?
C61 C62 1.37(2) . ?
C61 C63 1.49(3) . ?
C62 N8 1.338(19) . ?
C62 H62 0.9400 . ?
C63 O24 1.15(2) . ?
C63 O23 1.38(2) . ?
C64 O23 1.379(15) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C65 H65 0.9400 . ?
C66 C67 1.3900 . ?
C66 H66 0.9400 . ?
C67 O21 1.341(15) . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C68 H68 0.9400 . ?
C69 H69 0.9400 . ?
C70 O22 1.19(2) . ?
C70 O21 1.32(2) . ?
C70 C72 1.46(3) . ?
C71 N9 1.288(19) . ?
C71 C72 1.38(2) . ?
C71 H71 0.9400 . ?
C72 C73 1.39(3) . ?
C73 C74 1.37(3) . ?
C73 H73 0.9400 . ?
C74 C75 1.38(3) . ?
C74 H74 0.9400 . ?
C75 N9 1.34(2) . ?
C75 H75 0.9400 . ?
N10 C80 1.31(2) . ?
N10 C76 1.39(3) . ?
C76 C77 1.35(3) . ?
C76 H76 0.9400 . ?
C77 C78 1.38(3) . ?
C77 H77 0.9400 . ?
C78 C79 1.39(3) . ?
C78 H78 0.9400 . ?
C79 C80 1.39(3) . ?
C79 C81 1.46(3) . ?
C80 H80 0.9400 . ?
C81 O16 1.45(2) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C82 O15 1.16(3) . ?
C82 O16 1.41(3) . ?
C82 C84 1.48(3) . ?
N11 C83 1.318(19) . ?
N11 C87 1.36(2) . ?
C83 C84 1.37(2) . ?
C83 H83 0.9400 . ?
C84 C85 1.40(2) . ?
C85 C86 1.39(2) . ?
C85 H85 0.9400 . ?
C86 C87 1.37(2) . ?
C86 C88 1.41(3) . ?
C87 H87 0.9400 . ?
C88 O13 1.18(3) . ?
C88 O14 1.31(3) . ?
C89 O14 1.366(17) . ?
C89 C90 1.3900 . ?
C89 C94 1.3900 . ?
C90 C91 1.3900 . ?
C90 H90 0.9400 . ?
C91 C92 1.3900 . ?
C91 H91 0.9400 . ?
C92 O12 1.342(15) . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C93 H93 0.9400 . ?
C94 H94 0.9400 . ?
C95 O11 1.18(2) . ?
C95 O12 1.32(2) . ?
C95 C97 1.44(3) . ?
C96 N12 1.326(19) . ?
C96 C97 1.40(2) . ?
C96 H96 0.9400 . ?
C97 C98 1.38(2) . ?
C98 C99 1.34(3) . ?
C98 H98 0.9400 . ?
C99 C100 1.32(2) . ?
C99 H99 0.9400 . ?
C100 N12 1.355(18) . ?
C100 H100 0.9400 . ?
C101 N13 1.304(19) . ?
C101 C102 1.35(2) . ?
C101 H101 0.9400 . ?
C102 C103 1.39(2) . ?
C102 H102 0.9400 . ?
C103 C104 1.38(2) . ?
C103 H103 0.9400 . ?
C104 C105 1.37(2) . ?
C104 C106 1.48(2) . ?
C105 N13 1.354(18) . ?
C105 H105 0.9400 . ?
C106 O17 1.17(2) . ?
C106 O18 1.35(2) . ?
C107 O18 1.364(13) . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C108 C109 1.3900 . ?
C108 H108 0.9400 . ?
C109 C110 1.3900 . ?
C109 H109 0.9400 . ?
C110 O20 1.374(13) . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
C111 H111 0.9400 . ?
C112 H112 0.9400 . ?
C113 O19 1.186(19) . ?
C113 O20 1.35(2) . ?
C113 C115 1.45(2) . ?
C114 N14 1.290(18) . ?
C114 C115 1.36(2) . ?
C114 H114 0.9400 . ?
C115 C116 1.39(2) . ?
C116 C117 1.38(2) . ?
C116 H116 0.9400 . ?
C117 C118 1.40(3) . ?
C117 H117 0.9400 . ?
C118 N14 1.32(2) . ?
C118 H118 0.9400 . ?
C119 C120 1.33(2) . ?
C119 N15 1.33(2) . ?
C119 H119 0.9400 . ?
C120 C121 1.36(2) . ?
C120 H120 0.9400 . ?
C121 C122 1.37(2) . ?
C121 H121 0.9400 . ?
C122 C123 1.34(2) . ?
C122 C124 1.47(2) . ?
C123 N15 1.374(19) . ?
C123 H123 0.9400 . ?
C124 O9 1.18(2) . ?
C124 O10 1.34(2) . ?
C125 O10 1.373(13) . ?
C125 C126 1.3900 . ?
C125 C130 1.3900 . ?
C126 C127 1.3900 . ?
C126 H126 0.9400 . ?
C127 C128 1.3900 . ?
C127 H127 0.9400 . ?
C128 O8 1.360(13) . ?
C128 C129 1.3900 . ?
C129 C130 1.3900 . ?
C129 H129 0.9400 . ?
C130 H130 0.9400 . ?
C131 O7 1.195(19) . ?
C131 O8 1.35(2) . ?
C131 C133 1.47(2) . ?
C132 N16 1.341(19) . ?
C132 C133 1.36(2) . ?
C132 H132 0.9400 . ?
C133 C134 1.37(2) . ?
C134 C135 1.41(2) . ?
C134 H134 0.9400 . ?
C135 C136 1.32(2) . ?
C135 H135 0.9400 . ?
C136 N16 1.36(2) . ?
C136 H136 0.9400 . ?
N17 O41 1.06(2) . ?
N17 O40 1.12(2) . ?
N17 O39 1.30(3) . ?
N18 O33 1.16(3) . ?
N18 O34 1.17(3) . ?
N18 O35 1.27(3) . ?
N19 O38 1.12(3) . ?
N19 O37 1.19(2) . ?
N19 O36 1.21(3) . ?
N20 O43 1.16(2) . ?
N20 O42 1.20(3) . ?
N20 O44 1.20(2) . ?
N21 O50 1.18(3) . ?
N21 O51 1.19(2) . ?
N21 O52 1.25(4) . ?
N22 O56 1.21(5) . ?
N22 O55 1.30(5) . ?
N22 O54 1.32(6) . ?
N23 O59 1.26(5) . ?
N23 O58 1.35(5) . ?
N23 O57 1.37(5) . ?
N24 O60 1.06(4) . ?
N24 O62 1.30(4) . ?
N24 O61 1.49(4) . ?
S1 O45 1.45(2) . ?
S1 C137 1.716(19) . ?
S1 C138 1.84(3) . ?
C137 H13A 0.9700 . ?
C137 H13B 0.9700 . ?
C137 H13C 0.9700 . ?
C138 H13D 0.9700 . ?
C138 H13E 0.9700 . ?
C138 H13F 0.9700 . ?
S2 O46 1.412(15) . ?
S2 C139 1.88(4) . ?
S2 C140 1.98(4) . ?
C139 H13G 0.9700 . ?
C139 H13H 0.9700 . ?
C139 H13I 0.9700 . ?
C140 H14A 0.9700 . ?
C140 H14B 0.9700 . ?
C140 H14C 0.9700 . ?
S3 O53 1.376(15) . ?
S3 C147 1.63(4) . ?
S3 C148 1.77(3) . ?
C147 H14V 0.9700 . ?
C147 H14W 0.9700 . ?
C147 H14$ 0.9700 . ?
C148 H1A 0.9700 . ?
C148 H1B 0.9700 . ?
C148 H1C 0.9700 . ?
S4 O47 1.493(12) . ?
S4 C142 1.78(2) . ?
S4 C141 1.82(2) . ?
C141 H14D 0.9700 . ?
C141 H14E 0.9700 . ?
C141 H14F 0.9700 . ?
C142 H14G 0.9700 . ?
C142 H14H 0.9700 . ?
C142 H14I 0.9700 . ?
S5 O48 1.494(11) . ?
S5 C143 1.743(17) . ?
S5 C144 1.800(18) . ?
C143 H14J 0.9700 . ?
C143 H14K 0.9700 . ?
C143 H14L 0.9700 . ?
C144 H14M 0.9700 . ?
C144 H14N 0.9700 . ?
C144 H14O 0.9700 . ?
S6 O49 1.503(12) . ?
S6 C146 1.728(19) . ?
S6 C145 1.733(17) . ?
C145 H14P 0.9700 . ?
C145 H14Q 0.9700 . ?
C145 H14R 0.9700 . ?
C146 H14S 0.9700 . ?
C146 H14T 0.9700 . ?
C146 H14U 0.9700 . ?

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
N10 Pd1 N7 87.7(7) . . ?
N10 Pd1 N1 177.0(7) . . ?
N7 Pd1 N1 90.1(7) . . ?
N10 Pd1 N4 88.9(7) . . ?
N7 Pd1 N4 176.1(7) . . ?
N1 Pd1 N4 93.2(8) . . ?
N8 Pd2 N11 88.8(6) . . ?
N8 Pd2 N5 177.6(6) . . ?
N11 Pd2 N5 90.6(6) . . ?
N8 Pd2 N2 90.9(6) . . ?
N11 Pd2 N2 178.7(6) . . ?
N5 Pd2 N2 89.6(6) . . ?
N15 Pd3 N12 89.1(5) . . ?
N15 Pd3 N9 176.5(6) . . ?
N12 Pd3 N9 91.0(5) . . ?
N15 Pd3 N13 90.6(5) . . ?
N12 Pd3 N13 176.6(6) . . ?
N9 Pd3 N13 89.5(5) . . ?
N16 Pd4 N3 177.4(6) . . ?
N16 Pd4 N14 86.7(5) . . ?
N3 Pd4 N14 91.9(5) . . ?
N16 Pd4 N6 93.3(5) . . ?
N3 Pd4 N6 88.0(5) . . ?
N14 Pd4 N6 179.9(7) . . ?
C1 N1 C5 118(2) . . ?
C1 N1 Pd1 118.4(18) . . ?
C5 N1 Pd1 123.8(16) . . ?
N1 C1 C2 120(3) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 121(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 118(3) . . ?
C3 C4 C6 123(3) . . ?
C5 C4 C6 119(3) . . ?
N1 C5 C4 122(2) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
O1 C6 C4 114(3) . . ?
O1 C6 H6A 108.8 . . ?
C4 C6 H6A 108.8 . . ?
O1 C6 H6B 108.8 . . ?
C4 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O2 C7 O1 123(3) . . ?
O2 C7 C9 125(3) . . ?
O1 C7 C9 112(3) . . ?
N2 C8 C9 126(2) . . ?
N2 C8 H8 117.1 . . ?
C9 C8 H8 117.1 . . ?
C8 C9 C10 116(2) . . ?
C8 C9 C7 126(3) . . ?
C10 C9 C7 119(3) . . ?
C11 C10 C9 118(3) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C12 C11 C10 121(2) . . ?
C12 C11 C13 119(2) . . ?
C10 C11 C13 120(2) . . ?
C11 C12 N2 121(2) . . ?
C11 C12 H12 119.4 . . ?
N2 C12 H12 119.4 . . ?
O4 C13 O3 125(2) . . ?
O4 C13 C11 118(3) . . ?
O3 C13 C11 116(2) . . ?
C15 C14 O3 116(3) . . ?
C15 C14 C19 121(2) . . ?
O3 C14 C19 122(2) . . ?
C14 C15 C16 120(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 118(2) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
O5 C17 C16 119(2) . . ?
O5 C17 C18 119(2) . . ?
C16 C17 C18 122(2) . . ?
C19 C18 C17 119(2) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C14 119(2) . . ?
C18 C19 H19 120.3 . . ?
C14 C19 H19 120.3 . . ?
O6 C20 O5 124(2) . . ?
O6 C20 C22 123(2) . . ?
O5 C20 C22 113(2) . . ?
N3 C21 C22 126.6(17) . . ?
N3 C21 H21 116.7 . . ?
C22 C21 H21 116.7 . . ?
C21 C22 C23 114.9(19) . . ?
C21 C22 C20 124(2) . . ?
C23 C22 C20 121(2) . . ?
C22 C23 C24 118.7(19) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 121.2(18) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 N3 121.7(18) . . ?
C24 C25 H25 119.1 . . ?
N3 C25 H25 119.1 . . ?
C30 N4 C26 121(2) . . ?
C30 N4 Pd1 122.6(14) . . ?
C26 N4 Pd1 112.9(17) . . ?
C27 C26 N4 116(3) . . ?
C27 C26 H26 122.2 . . ?
N4 C26 H26 122.2 . . ?
C26 C27 C28 122(3) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C29 118(3) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
C30 C29 C28 117(2) . . ?
C30 C29 C31 127(2) . . ?
C28 C29 C31 116(2) . . ?
C29 C30 N4 124(2) . . ?
C29 C30 H30 118.2 . . ?
N4 C30 H30 118.2 . . ?
O27 C31 C29 105.3(17) . . ?
O27 C31 H31A 110.7 . . ?
C29 C31 H31A 110.7 . . ?
O27 C31 H31B 110.7 . . ?
C29 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
O28 C32 O27 123(2) . . ?
O28 C32 C34 121(2) . . ?
O27 C32 C34 115(2) . . ?
N5 C33 C34 121.7(17) . . ?
N5 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 119.5(17) . . ?
C33 C34 C32 121(2) . . ?
C35 C34 C32 119.4(19) . . ?
C36 C35 C34 117.9(19) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
C37 C36 C35 118.8(19) . . ?
C37 C36 C38 122(2) . . ?
C35 C36 C38 119(2) . . ?
C36 C37 N5 124.1(17) . . ?
C36 C37 H37 117.9 . . ?
N5 C37 H37 117.9 . . ?
O30 C38 O29 126(2) . . ?
O30 C38 C36 121(2) . . ?
O29 C38 C36 112(2) . . ?
C44 C39 C40 124(2) . . ?
C44 C39 O29 119(3) . . ?
C40 C39 O29 117(3) . . ?
C39 C40 C41 118(2) . . ?
C39 C40 H40 121.0 . . ?
C41 C40 H40 121.0 . . ?
C42 C41 C40 118(2) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
C41 C42 C43 124(2) . . ?
C41 C42 O31 121(2) . . ?
C43 C42 O31 116(3) . . ?
C42 C43 C44 117(2) . . ?
C42 C43 H43 121.5 . . ?
C44 C43 H43 121.5 . . ?
C39 C44 C43 119(2) . . ?
C39 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
O32 C45 O31 125(2) . . ?
O32 C45 C47 120(2) . . ?
O31 C45 C47 114.5(19) . . ?
N6 C46 C47 119.6(17) . . ?
N6 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C47 C48 119.5(19) . . ?
C46 C47 C45 118.8(19) . . ?
C48 C47 C45 121(2) . . ?
C49 C48 C47 118(2) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C50 C49 C48 121(2) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 N6 119.0(19) . . ?
C49 C50 H50 120.5 . . ?
N6 C50 H50 120.5 . . ?
C52 C51 N7 128(2) . . ?
C52 C51 H51 115.9 . . ?
N7 C51 H51 115.9 . . ?
C51 C52 C53 114(2) . . ?
C51 C52 H52 122.9 . . ?
C53 C52 H52 122.9 . . ?
C54 C53 C52 120(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 122(2) . . ?
C53 C54 C56 118(2) . . ?
C55 C54 C56 119(2) . . ?
C54 C55 N7 120(2) . . ?
C54 C55 H55 120.1 . . ?
N7 C55 H55 120.1 . . ?
O26 C56 C54 110.9(19) . . ?
O26 C56 H56A 109.5 . . ?
C54 C56 H56A 109.5 . . ?
O26 C56 H56B 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 108.0 . . ?
O25 C57 O26 120(2) . . ?
O25 C57 C59 122(2) . . ?
O26 C57 C59 118(2) . . ?
N8 C58 C59 122.5(16) . . ?
N8 C58 H58 118.8 . . ?
C59 C58 H58 118.8 . . ?
C60 C59 C58 117.5(18) . . ?
C60 C59 C57 121.3(19) . . ?
C58 C59 C57 120.8(19) . . ?
C61 C60 C59 120.9(18) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C60 C61 C62 118.2(17) . . ?
C60 C61 C63 117.4(18) . . ?
C62 C61 C63 124.4(19) . . ?
N8 C62 C61 123.8(17) . . ?
N8 C62 H62 118.1 . . ?
C61 C62 H62 118.1 . . ?
O24 C63 O23 124.0(19) . . ?
O24 C63 C61 125(2) . . ?
O23 C63 C61 111(2) . . ?
O23 C64 C65 117.5(12) . . ?
O23 C64 C69 122.0(12) . . ?
C65 C64 C69 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
O21 C67 C68 119.0(14) . . ?
O21 C67 C66 120.7(14) . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H69 120.0 . . ?
C64 C69 H69 120.0 . . ?
O22 C70 O21 124(2) . . ?
O22 C70 C72 122(2) . . ?
O21 C70 C72 114(2) . . ?
N9 C71 C72 123.7(17) . . ?
N9 C71 H71 118.1 . . ?
C72 C71 H71 118.1 . . ?
C71 C72 C73 117.9(19) . . ?
C71 C72 C70 123(2) . . ?
C73 C72 C70 119(2) . . ?
C74 C73 C72 118.0(18) . . ?
C74 C73 H73 121.0 . . ?
C72 C73 H73 121.0 . . ?
C73 C74 C75 120.0(18) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
N9 C75 C74 120.7(19) . . ?
N9 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C80 N10 C76 117(2) . . ?
C80 N10 Pd1 126.1(15) . . ?
C76 N10 Pd1 116.8(16) . . ?
C77 C76 N10 122(2) . . ?
C77 C76 H76 119.2 . . ?
N10 C76 H76 119.2 . . ?
C76 C77 C78 119(2) . . ?
C76 C77 H77 120.4 . . ?
C78 C77 H77 120.4 . . ?
C77 C78 C79 120(2) . . ?
C77 C78 H78 119.8 . . ?
C79 C78 H78 119.8 . . ?
C80 C79 C78 115(2) . . ?
C80 C79 C81 126(2) . . ?
C78 C79 C81 118(2) . . ?
N10 C80 C79 126(2) . . ?
N10 C80 H80 117.0 . . ?
C79 C80 H80 117.0 . . ?
O16 C81 C79 110(2) . . ?
O16 C81 H81A 109.7 . . ?
C79 C81 H81A 109.7 . . ?
O16 C81 H81B 109.7 . . ?
C79 C81 H81B 109.7 . . ?
H81A C81 H81B 108.2 . . ?
O15 C82 O16 125(2) . . ?
O15 C82 C84 127(3) . . ?
O16 C82 C84 108(2) . . ?
C83 N11 C87 118.4(16) . . ?
C83 N11 Pd2 123.4(13) . . ?
C87 N11 Pd2 118.1(12) . . ?
N11 C83 C84 122.6(18) . . ?
N11 C83 H83 118.7 . . ?
C84 C83 H83 118.7 . . ?
C83 C84 C85 119.2(18) . . ?
C83 C84 C82 126(2) . . ?
C85 C84 C82 114(2) . . ?
C86 C85 C84 119(2) . . ?
C86 C85 H85 120.6 . . ?
C84 C85 H85 120.6 . . ?
C87 C86 C85 118(2) . . ?
C87 C86 C88 120(2) . . ?
C85 C86 C88 122(2) . . ?
N11 C87 C86 122.9(18) . . ?
N11 C87 H87 118.5 . . ?
C86 C87 H87 118.5 . . ?
O13 C88 O14 122(3) . . ?
O13 C88 C86 123(3) . . ?
O14 C88 C86 114(3) . . ?
O14 C89 C90 120.5(14) . . ?
O14 C89 C94 119.4(14) . . ?
C90 C89 C94 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
O12 C92 C91 120.7(14) . . ?
O12 C92 C93 119.1(14) . . ?
C91 C92 C93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C89 120.0 . . ?
C93 C94 H94 120.0 . . ?
C89 C94 H94 120.0 . . ?
O11 C95 O12 123(2) . . ?
O11 C95 C97 123(2) . . ?
O12 C95 C97 113.4(19) . . ?
N12 C96 C97 122.4(16) . . ?
N12 C96 H96 118.8 . . ?
C97 C96 H96 118.8 . . ?
C98 C97 C96 115.9(18) . . ?
C98 C97 C95 122.4(19) . . ?
C96 C97 C95 121.6(18) . . ?
C99 C98 C97 120.5(19) . . ?
C99 C98 H98 119.8 . . ?
C97 C98 H98 119.8 . . ?
C100 C99 C98 121.3(19) . . ?
C100 C99 H99 119.4 . . ?
C98 C99 H99 119.4 . . ?
C99 C100 N12 121.1(17) . . ?
C99 C100 H100 119.5 . . ?
N12 C100 H100 119.5 . . ?
N13 C101 C102 120.6(16) . . ?
N13 C101 H101 119.7 . . ?
C102 C101 H101 119.7 . . ?
C101 C102 C103 119.4(16) . . ?
C101 C102 H102 120.3 . . ?
C103 C102 H102 120.3 . . ?
C104 C103 C102 119.5(17) . . ?
C104 C103 H103 120.3 . . ?
C102 C103 H103 120.3 . . ?
C105 C104 C103 118.2(16) . . ?
C105 C104 C106 121.6(18) . . ?
C103 C104 C106 120.1(18) . . ?
N13 C105 C104 120.1(15) . . ?
N13 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
O17 C106 O18 124.1(16) . . ?
O17 C106 C104 125.6(18) . . ?
O18 C106 C104 110.2(18) . . ?
O18 C107 C108 119.2(11) . . ?
O18 C107 C112 120.7(11) . . ?
C108 C107 C112 120.0 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 H109 120.0 . . ?
O20 C110 C109 118.7(11) . . ?
O20 C110 C111 120.9(11) . . ?
C109 C110 C111 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
C111 C112 C107 120.0 . . ?
C111 C112 H112 120.0 . . ?
C107 C112 H112 120.0 . . ?
O19 C113 O20 121.8(18) . . ?
O19 C113 C115 125(2) . . ?
O20 C113 C115 113.3(17) . . ?
N14 C114 C115 122.9(16) . . ?
N14 C114 H114 118.5 . . ?
C115 C114 H114 118.5 . . ?
C114 C115 C116 119.9(16) . . ?
C114 C115 C113 123.4(18) . . ?
C116 C115 C113 116.7(18) . . ?
C117 C116 C115 116.3(18) . . ?
C117 C116 H116 121.9 . . ?
C115 C116 H116 121.9 . . ?
C116 C117 C118 120.4(19) . . ?
C116 C117 H117 119.8 . . ?
C118 C117 H117 119.8 . . ?
N14 C118 C117 119.7(17) . . ?
N14 C118 H118 120.2 . . ?
C117 C118 H118 120.2 . . ?
C120 C119 N15 123.6(19) . . ?
C120 C119 H119 118.2 . . ?
N15 C119 H119 118.2 . . ?
C119 C120 C121 120(2) . . ?
C119 C120 H120 120.1 . . ?
C121 C120 H120 120.1 . . ?
C120 C121 C122 120(2) . . ?
C120 C121 H121 120.1 . . ?
C122 C121 H121 120.1 . . ?
C123 C122 C121 117.3(18) . . ?
C123 C122 C124 123.7(18) . . ?
C121 C122 C124 119.0(19) . . ?
C122 C123 N15 124.1(16) . . ?
C122 C123 H123 117.9 . . ?
N15 C123 H123 117.9 . . ?
O9 C124 O10 125.1(17) . . ?
O9 C124 C122 125(2) . . ?
O10 C124 C122 110.1(18) . . ?
O10 C125 C126 121.2(12) . . ?
O10 C125 C130 118.6(12) . . ?
C126 C125 C130 120.0 . . ?
C125 C126 C127 120.0 . . ?
C125 C126 H126 120.0 . . ?
C127 C126 H126 120.0 . . ?
C128 C127 C126 120.0 . . ?
C128 C127 H127 120.0 . . ?
C126 C127 H127 120.0 . . ?
O8 C128 C127 118.7(11) . . ?
O8 C128 C129 121.2(11) . . ?
C127 C128 C129 120.0 . . ?
C130 C129 C128 120.0 . . ?
C130 C129 H129 120.0 . . ?
C128 C129 H129 120.0 . . ?
C129 C130 C125 120.0 . . ?
C129 C130 H130 120.0 . . ?
C125 C130 H130 120.0 . . ?
O7 C131 O8 123.8(18) . . ?
O7 C131 C133 124.0(18) . . ?
O8 C131 C133 112.1(18) . . ?
N16 C132 C133 123.7(15) . . ?
N16 C132 H132 118.2 . . ?
C133 C132 H132 118.2 . . ?
C132 C133 C134 118.9(16) . . ?
C132 C133 C131 122.1(17) . . ?
C134 C133 C131 118.9(18) . . ?
C133 C134 C135 117.8(18) . . ?
C133 C134 H134 121.1 . . ?
C135 C134 H134 121.1 . . ?
C136 C135 C134 120.1(19) . . ?
C136 C135 H135 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C136 N16 122.9(18) . . ?
C135 C136 H136 118.5 . . ?
N16 C136 H136 118.5 . . ?
C8 N2 C12 117.8(18) . . ?
C8 N2 Pd2 123.7(16) . . ?
C12 N2 Pd2 118.2(16) . . ?
C21 N3 C25 116.9(16) . . ?
C21 N3 Pd4 121.6(13) . . ?
C25 N3 Pd4 121.5(15) . . ?
C33 N5 C37 117.6(15) . . ?
C33 N5 Pd2 122.0(13) . . ?
C37 N5 Pd2 119.8(12) . . ?
C46 N6 C50 122.1(16) . . ?
C46 N6 Pd4 120.3(13) . . ?
C50 N6 Pd4 117.7(13) . . ?
C51 N7 C55 114.4(19) . . ?
C51 N7 Pd1 122.8(16) . . ?
C55 N7 Pd1 122.9(14) . . ?
C62 N8 C58 116.2(14) . . ?
C62 N8 Pd2 121.5(11) . . ?
C58 N8 Pd2 122.2(11) . . ?
C71 N9 C75 119.5(16) . . ?
C71 N9 Pd3 119.7(12) . . ?
C75 N9 Pd3 120.7(14) . . ?
C96 N12 C100 118.8(14) . . ?
C96 N12 Pd3 121.0(11) . . ?
C100 N12 Pd3 120.2(11) . . ?
C101 N13 C105 122.2(14) . . ?
C101 N13 Pd3 118.3(12) . . ?
C105 N13 Pd3 119.5(11) . . ?
C114 N14 C118 120.8(15) . . ?
C114 N14 Pd4 120.2(12) . . ?
C118 N14 Pd4 119.0(13) . . ?
C119 N15 C123 115.3(16) . . ?
C119 N15 Pd3 123.8(14) . . ?
C123 N15 Pd3 120.9(12) . . ?
C132 N16 C136 116.6(15) . . ?
C132 N16 Pd4 122.3(11) . . ?
C136 N16 Pd4 120.5(12) . . ?
C7 O1 C6 117(2) . . ?
C13 O3 C14 114.3(18) . . ?
C20 O5 C17 116.5(17) . . ?
C131 O8 C128 118.5(14) . . ?
C124 O10 C125 117.2(12) . . ?
C95 O12 C92 116.8(15) . . ?
C88 O14 C89 119.7(18) . . ?
C82 O16 C81 113.9(19) . . ?
C106 O18 C107 118.4(13) . . ?
C113 O20 C110 116.9(13) . . ?
C70 O21 C67 121.4(15) . . ?
C63 O23 C64 115.3(14) . . ?
C57 O26 C56 116.7(18) . . ?
C32 O27 C31 113.7(16) . . ?
C38 O29 C39 115.4(17) . . ?
C45 O31 C42 118.1(17) . . ?
O41 N17 O40 131(3) . . ?
O41 N17 O39 112(3) . . ?
O40 N17 O39 117(2) . . ?
O33 N18 O34 118(3) . . ?
O33 N18 O35 115(3) . . ?
O34 N18 O35 126(3) . . ?
O38 N19 O37 127(3) . . ?
O38 N19 O36 120(3) . . ?
O37 N19 O36 112(3) . . ?
O43 N20 O42 114(3) . . ?
O43 N20 O44 122(3) . . ?
O42 N20 O44 124(3) . . ?
O50 N21 O51 122(4) . . ?
O50 N21 O52 124(3) . . ?
O51 N21 O52 114(4) . . ?
O56 N22 O55 138(8) . . ?
O56 N22 O54 108(6) . . ?
O55 N22 O54 112(6) . . ?
O59 N23 O58 110(5) . . ?
O59 N23 O57 119(6) . . ?
O58 N23 O57 113(5) . . ?
O60 N24 O62 103(5) . . ?
O60 N24 O61 102(5) . . ?
O62 N24 O61 97(4) . . ?
O45 S1 C137 112.6(15) . . ?
O45 S1 C138 108.7(15) . . ?
C137 S1 C138 86.7(14) . . ?
S1 C137 H13A 109.5 . . ?
S1 C137 H13B 109.5 . . ?
H13A C137 H13B 109.5 . . ?
S1 C137 H13C 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
S1 C138 H13D 109.5 . . ?
S1 C138 H13E 109.5 . . ?
H13D C138 H13E 109.5 . . ?
S1 C138 H13F 109.5 . . ?
H13D C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?
O46 S2 C139 99.9(16) . . ?
O46 S2 C140 108.8(18) . . ?
C139 S2 C140 104(2) . . ?
S2 C139 H13G 109.5 . . ?
S2 C139 H13H 109.5 . . ?
H13G C139 H13H 109.5 . . ?
S2 C139 H13I 109.5 . . ?
H13G C139 H13I 109.5 . . ?
H13H C139 H13I 109.5 . . ?
S2 C140 H14A 109.5 . . ?
S2 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
S2 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
O53 S3 C147 129.1(17) . . ?
O53 S3 C148 120.9(15) . . ?
C147 S3 C148 109.3(19) . . ?
S3 C147 H14V 109.5 . . ?
S3 C147 H14W 109.5 . . ?
H14V C147 H14W 109.5 . . ?
S3 C147 H14$ 109.5 . . ?
H14V C147 H14$ 109.5 . . ?
H14W C147 H14$ 109.5 . . ?
S3 C148 H1A 109.5 . . ?
S3 C148 H1B 109.5 . . ?
H1A C148 H1B 109.5 . . ?
S3 C148 H1C 109.5 . . ?
H1A C148 H1C 109.5 . . ?
H1B C148 H1C 109.5 . . ?
O47 S4 C142 107.3(9) . . ?
O47 S4 C141 103.9(9) . . ?
C142 S4 C141 100.5(10) . . ?
S4 C141 H14D 109.5 . . ?
S4 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
S4 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
S4 C142 H14G 109.5 . . ?
S4 C142 H14H 109.5 . . ?
H14G C142 H14H 109.5 . . ?
S4 C142 H14I 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
O48 S5 C143 105.3(8) . . ?
O48 S5 C144 103.9(8) . . ?
C143 S5 C144 96.9(9) . . ?
S5 C143 H14J 109.5 . . ?
S5 C143 H14K 109.5 . . ?
H14J C143 H14K 109.5 . . ?
S5 C143 H14L 109.5 . . ?
H14J C143 H14L 109.5 . . ?
H14K C143 H14L 109.5 . . ?
S5 C144 H14M 109.5 . . ?
S5 C144 H14N 109.5 . . ?
H14M C144 H14N 109.5 . . ?
S5 C144 H14O 109.5 . . ?
H14M C144 H14O 109.5 . . ?
H14N C144 H14O 109.5 . . ?
O49 S6 C146 106.8(9) . . ?
O49 S6 C145 106.7(8) . . ?
C146 S6 C145 98.2(10) . . ?
S6 C145 H14P 109.5 . . ?
S6 C145 H14Q 109.5 . . ?
H14P C145 H14Q 109.5 . . ?
S6 C145 H14R 109.5 . . ?
H14P C145 H14R 109.5 . . ?
H14Q C145 H14R 109.5 . . ?
S6 C146 H14S 109.5 . . ?
S6 C146 H14T 109.5 . . ?
H14S C146 H14T 109.5 . . ?
S6 C146 H14U 109.5 . . ?
H14S C146 H14U 109.5 . . ?
H14T C146 H14U 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -3(4) . . . . ?
Pd1 N1 C1 C2 173(2) . . . . ?
N1 C1 C2 C3 6(5) . . . . ?
C1 C2 C3 C4 -7(5) . . . . ?
C2 C3 C4 C5 5(5) . . . . ?
C2 C3 C4 C6 -177(3) . . . . ?
C1 N1 C5 C4 2(4) . . . . ?
Pd1 N1 C5 C4 -173.7(19) . . . . ?
C3 C4 C5 N1 -3(4) . . . . ?
C6 C4 C5 N1 179(2) . . . . ?
C3 C4 C6 O1 151(3) . . . . ?
C5 C4 C6 O1 -31(4) . . . . ?
N2 C8 C9 C10 1(4) . . . . ?
N2 C8 C9 C7 176(3) . . . . ?
O2 C7 C9 C8 180(4) . . . . ?
O1 C7 C9 C8 5(5) . . . . ?
O2 C7 C9 C10 -6(6) . . . . ?
O1 C7 C9 C10 179(3) . . . . ?
C8 C9 C10 C11 -1(4) . . . . ?
C7 C9 C10 C11 -176(3) . . . . ?
C9 C10 C11 C12 3(4) . . . . ?
C9 C10 C11 C13 179(2) . . . . ?
C10 C11 C12 N2 -4(3) . . . . ?
C13 C11 C12 N2 179.2(17) . . . . ?
C12 C11 C13 O4 -177(2) . . . . ?
C10 C11 C13 O4 7(3) . . . . ?
C12 C11 C13 O3 5(3) . . . . ?
C10 C11 C13 O3 -172(2) . . . . ?
O3 C14 C15 C16 176(2) . . . . ?
C19 C14 C15 C16 -2(4) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
C15 C16 C17 O5 -177.7(19) . . . . ?
C15 C16 C17 C18 2(3) . . . . ?
O5 C17 C18 C19 179.5(19) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C17 C18 C19 C14 -3(3) . . . . ?
C15 C14 C19 C18 4(4) . . . . ?
O3 C14 C19 C18 -174(2) . . . . ?
N3 C21 C22 C23 1(2) . . . . ?
N3 C21 C22 C20 179.8(17) . . . . ?
O6 C20 C22 C21 -178(2) . . . . ?
O5 C20 C22 C21 -3(3) . . . . ?
O6 C20 C22 C23 0(3) . . . . ?
O5 C20 C22 C23 175.4(16) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C20 C22 C23 C24 -177.8(17) . . . . ?
C22 C23 C24 C25 -1(3) . . . . ?
C23 C24 C25 N3 -1(3) . . . . ?
C30 N4 C26 C27 -21(5) . . . . ?
Pd1 N4 C26 C27 179(3) . . . . ?
N4 C26 C27 C28 16(6) . . . . ?
C26 C27 C28 C29 -7(7) . . . . ?
C27 C28 C29 C30 1(5) . . . . ?
C27 C28 C29 C31 179(3) . . . . ?
C28 C29 C30 N4 -6(4) . . . . ?
C31 C29 C30 N4 177(2) . . . . ?
C26 N4 C30 C29 17(4) . . . . ?
Pd1 N4 C30 C29 175(2) . . . . ?
C30 C29 C31 O27 -17(4) . . . . ?
C28 C29 C31 O27 166(3) . . . . ?
N5 C33 C34 C35 2(3) . . . . ?
N5 C33 C34 C32 -175(2) . . . . ?
O28 C32 C34 C33 -174(2) . . . . ?
O27 C32 C34 C33 6(3) . . . . ?
O28 C32 C34 C35 10(4) . . . . ?
O27 C32 C34 C35 -171(2) . . . . ?
C33 C34 C35 C36 3(3) . . . . ?
C32 C34 C35 C36 180(2) . . . . ?
C34 C35 C36 C37 -6(3) . . . . ?
C34 C35 C36 C38 -177(2) . . . . ?
C35 C36 C37 N5 3(3) . . . . ?
C38 C36 C37 N5 174(2) . . . . ?
C37 C36 C38 O30 165(2) . . . . ?
C35 C36 C38 O30 -24(4) . . . . ?
C37 C36 C38 O29 -19(3) . . . . ?
C35 C36 C38 O29 152(2) . . . . ?
C44 C39 C40 C41 -2(3) . . . . ?
O29 C39 C40 C41 -174.5(18) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C40 C41 C42 C43 -3(3) . . . . ?
C40 C41 C42 O31 176.5(17) . . . . ?
C41 C42 C43 C44 5(3) . . . . ?
O31 C42 C43 C44 -174.4(18) . . . . ?
C40 C39 C44 C43 4(4) . . . . ?
O29 C39 C44 C43 176.7(18) . . . . ?
C42 C43 C44 C39 -6(3) . . . . ?
N6 C46 C47 C48 2(3) . . . . ?
N6 C46 C47 C45 -169.8(17) . . . . ?
O32 C45 C47 C46 177.0(19) . . . . ?
O31 C45 C47 C46 -5(3) . . . . ?
O32 C45 C47 C48 5(3) . . . . ?
O31 C45 C47 C48 -177.3(19) . . . . ?
C46 C47 C48 C49 -2(3) . . . . ?
C45 C47 C48 C49 170(2) . . . . ?
C47 C48 C49 C50 3(3) . . . . ?
C48 C49 C50 N6 -5(3) . . . . ?
N7 C51 C52 C53 -9(6) . . . . ?
C51 C52 C53 C54 3(6) . . . . ?
C52 C53 C54 C55 6(6) . . . . ?
C52 C53 C54 C56 174(3) . . . . ?
C53 C54 C55 N7 -9(5) . . . . ?
C56 C54 C55 N7 -178(3) . . . . ?
C53 C54 C56 O26 168(3) . . . . ?
C55 C54 C56 O26 -23(5) . . . . ?
N8 C58 C59 C60 12(3) . . . . ?
N8 C58 C59 C57 -175(3) . . . . ?
O25 C57 C59 C60 -5(6) . . . . ?
O26 C57 C59 C60 179(3) . . . . ?
O25 C57 C59 C58 -178(3) . . . . ?
O26 C57 C59 C58 6(5) . . . . ?
C58 C59 C60 C61 -9(3) . . . . ?
C57 C59 C60 C61 178(3) . . . . ?
C59 C60 C61 C62 4(3) . . . . ?
C59 C60 C61 C63 -175(2) . . . . ?
C60 C61 C62 N8 -2(3) . . . . ?
C63 C61 C62 N8 177.5(18) . . . . ?
C60 C61 C63 O24 -15(3) . . . . ?
C62 C61 C63 O24 166(2) . . . . ?
C60 C61 C63 O23 162.4(18) . . . . ?
C62 C61 C63 O23 -17(3) . . . . ?
O23 C64 C65 C66 -171.9(12) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 O21 174.7(13) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
O21 C67 C68 C69 -174.8(13) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
O23 C64 C69 C68 171.5(13) . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
N9 C71 C72 C73 2(3) . . . . ?
N9 C71 C72 C70 -177.2(17) . . . . ?
O22 C70 C72 C71 175(2) . . . . ?
O21 C70 C72 C71 0(3) . . . . ?
O22 C70 C72 C73 -4(3) . . . . ?
O21 C70 C72 C73 -178.9(19) . . . . ?
C71 C72 C73 C74 -4(3) . . . . ?
C70 C72 C73 C74 175(2) . . . . ?
C72 C73 C74 C75 3(3) . . . . ?
C73 C74 C75 N9 0(3) . . . . ?
C80 N10 C76 C77 3(4) . . . . ?
Pd1 N10 C76 C77 177(2) . . . . ?
N10 C76 C77 C78 0(4) . . . . ?
C76 C77 C78 C79 -7(4) . . . . ?
C77 C78 C79 C80 11(3) . . . . ?
C77 C78 C79 C81 -179(2) . . . . ?
C76 N10 C80 C79 1(4) . . . . ?
Pd1 N10 C80 C79 -172.0(17) . . . . ?
C78 C79 C80 N10 -8(4) . . . . ?
C81 C79 C80 N10 -178(2) . . . . ?
C80 C79 C81 O16 -10(3) . . . . ?
C78 C79 C81 O16 -180(2) . . . . ?
C87 N11 C83 C84 0(3) . . . . ?
Pd2 N11 C83 C84 178.5(14) . . . . ?
N11 C83 C84 C85 1(3) . . . . ?
N11 C83 C84 C82 178(2) . . . . ?
O15 C82 C84 C83 171(3) . . . . ?
O16 C82 C84 C83 -7(3) . . . . ?
O15 C82 C84 C85 -12(4) . . . . ?
O16 C82 C84 C85 169.6(19) . . . . ?
C83 C84 C85 C86 1(3) . . . . ?
C82 C84 C85 C86 -177(2) . . . . ?
C84 C85 C86 C87 -3(3) . . . . ?
C84 C85 C86 C88 173(2) . . . . ?
C83 N11 C87 C86 -3(3) . . . . ?
Pd2 N11 C87 C86 178.9(17) . . . . ?
C85 C86 C87 N11 4(3) . . . . ?
C88 C86 C87 N11 -172(2) . . . . ?
C87 C86 C88 O13 -178(3) . . . . ?
C85 C86 C88 O13 7(5) . . . . ?
C87 C86 C88 O14 -6(4) . . . . ?
C85 C86 C88 O14 178(2) . . . . ?
O14 C89 C90 C91 176.7(14) . . . . ?
C94 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 O12 -175.9(14) . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
O12 C92 C93 C94 175.9(13) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C89 0.0 . . . . ?
O14 C89 C94 C93 -176.7(14) . . . . ?
C90 C89 C94 C93 0.0 . . . . ?
N12 C96 C97 C98 0(3) . . . . ?
N12 C96 C97 C95 177(2) . . . . ?
O11 C95 C97 C98 -9(4) . . . . ?
O12 C95 C97 C98 173(2) . . . . ?
O11 C95 C97 C96 174(3) . . . . ?
O12 C95 C97 C96 -4(3) . . . . ?
C96 C97 C98 C99 2(3) . . . . ?
C95 C97 C98 C99 -176(2) . . . . ?
C97 C98 C99 C100 -2(3) . . . . ?
C98 C99 C100 N12 0(3) . . . . ?
N13 C101 C102 C103 1(3) . . . . ?
C101 C102 C103 C104 1(3) . . . . ?
C102 C103 C104 C105 -3(3) . . . . ?
C102 C103 C104 C106 -179.1(18) . . . . ?
C103 C104 C105 N13 2(2) . . . . ?
C106 C104 C105 N13 178.8(14) . . . . ?
C105 C104 C106 O17 168.6(19) . . . . ?
C103 C104 C106 O17 -15(3) . . . . ?
C105 C104 C106 O18 -12(2) . . . . ?
C103 C104 C106 O18 164.5(16) . . . . ?
O18 C107 C108 C109 -175.9(11) . . . . ?
C112 C107 C108 C109 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 O20 172.7(11) . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
O20 C110 C111 C112 -172.5(11) . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C107 0.0 . . . . ?
O18 C107 C112 C111 175.8(11) . . . . ?
C108 C107 C112 C111 0.0 . . . . ?
N14 C114 C115 C116 2(3) . . . . ?
N14 C114 C115 C113 -175.7(17) . . . . ?
O19 C113 C115 C114 -172(2) . . . . ?
O20 C113 C115 C114 7(3) . . . . ?
O19 C113 C115 C116 10(3) . . . . ?
O20 C113 C115 C116 -170.8(17) . . . . ?
C114 C115 C116 C117 0(3) . . . . ?
C113 C115 C116 C117 177.9(18) . . . . ?
C115 C116 C117 C118 -1(3) . . . . ?
C116 C117 C118 N14 -1(3) . . . . ?
N15 C119 C120 C121 1(3) . . . . ?
C119 C120 C121 C122 -1(3) . . . . ?
C120 C121 C122 C123 -1(3) . . . . ?
C120 C121 C122 C124 177.7(19) . . . . ?
C121 C122 C123 N15 3(3) . . . . ?
C124 C122 C123 N15 -176.1(15) . . . . ?
C123 C122 C124 O9 -160.9(19) . . . . ?
C121 C122 C124 O9 20(3) . . . . ?
C123 C122 C124 O10 20(2) . . . . ?
C121 C122 C124 O10 -158.6(17) . . . . ?
O10 C125 C126 C127 175.5(12) . . . . ?
C130 C125 C126 C127 0.0 . . . . ?
C125 C126 C127 C128 0.0 . . . . ?
C126 C127 C128 O8 -176.8(12) . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
O8 C128 C129 C130 176.7(12) . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C128 C129 C130 C125 0.0 . . . . ?
O10 C125 C130 C129 -175.6(11) . . . . ?
C126 C125 C130 C129 0.0 . . . . ?
N16 C132 C133 C134 -1(3) . . . . ?
N16 C132 C133 C131 176.1(15) . . . . ?
O7 C131 C133 C132 -169.7(18) . . . . ?
O8 C131 C133 C132 11(2) . . . . ?
O7 C131 C133 C134 7(3) . . . . ?
O8 C131 C133 C134 -172.5(16) . . . . ?
C132 C133 C134 C135 2(3) . . . . ?
C131 C133 C134 C135 -175.3(16) . . . . ?
C133 C134 C135 C136 -1(3) . . . . ?
C134 C135 C136 N16 0(3) . . . . ?
C9 C8 N2 C12 -3(3) . . . . ?
C9 C8 N2 Pd2 -175.9(19) . . . . ?
C11 C12 N2 C8 4(3) . . . . ?
C11 C12 N2 Pd2 177.8(14) . . . . ?
C22 C21 N3 C25 -3(2) . . . . ?
C22 C21 N3 Pd4 177.8(12) . . . . ?
C24 C25 N3 C21 3(2) . . . . ?
C24 C25 N3 Pd4 -177.8(14) . . . . ?
C34 C33 N5 C37 -4(3) . . . . ?
C34 C33 N5 Pd2 -175.4(15) . . . . ?
C36 C37 N5 C33 2(3) . . . . ?
C36 C37 N5 Pd2 173.2(17) . . . . ?
C47 C46 N6 C50 -4(3) . . . . ?
C47 C46 N6 Pd4 176.1(13) . . . . ?
C49 C50 N6 C46 5(3) . . . . ?
C49 C50 N6 Pd4 -174.8(16) . . . . ?
C52 C51 N7 C55 6(5) . . . . ?
C52 C51 N7 Pd1 -176(3) . . . . ?
C54 C55 N7 C51 4(4) . . . . ?
C54 C55 N7 Pd1 -175(2) . . . . ?
C61 C62 N8 C58 4(3) . . . . ?
C61 C62 N8 Pd2 -179.4(14) . . . . ?
C59 C58 N8 C62 -9(3) . . . . ?
C59 C58 N8 Pd2 174.2(17) . . . . ?
C72 C71 N9 C75 1(3) . . . . ?
C72 C71 N9 Pd3 -174.5(13) . . . . ?
C74 C75 N9 C71 -2(3) . . . . ?
C74 C75 N9 Pd3 173.8(15) . . . . ?
C97 C96 N12 C100 -1(3) . . . . ?
C97 C96 N12 Pd3 178.8(14) . . . . ?
C99 C100 N12 C96 1(2) . . . . ?
C99 C100 N12 Pd3 -178.8(14) . . . . ?
C102 C101 N13 C105 -1(3) . . . . ?
C102 C101 N13 Pd3 -179.8(14) . . . . ?
C104 C105 N13 C101 -1(2) . . . . ?
C104 C105 N13 Pd3 178.1(11) . . . . ?
C115 C114 N14 C118 -4(3) . . . . ?
C115 C114 N14 Pd4 176.5(13) . . . . ?
C117 C118 N14 C114 3(3) . . . . ?
C117 C118 N14 Pd4 -176.7(14) . . . . ?
C120 C119 N15 C123 0(3) . . . . ?
C120 C119 N15 Pd3 177.1(16) . . . . ?
C122 C123 N15 C119 -2(2) . . . . ?
C122 C123 N15 Pd3 -179.3(13) . . . . ?
C133 C132 N16 C136 -1(2) . . . . ?
C133 C132 N16 Pd4 -171.7(12) . . . . ?
C135 C136 N16 C132 1(3) . . . . ?
C135 C136 N16 Pd4 172.3(15) . . . . ?
O2 C7 O1 C6 4(5) . . . . ?
C9 C7 O1 C6 179(3) . . . . ?
C4 C6 O1 C7 -175(3) . . . . ?
O4 C13 O3 C14 -13(3) . . . . ?
C11 C13 O3 C14 165(2) . . . . ?
C15 C14 O3 C13 112(2) . . . . ?
C19 C14 O3 C13 -70(3) . . . . ?
O6 C20 O5 C17 14(3) . . . . ?
C22 C20 O5 C17 -160.7(19) . . . . ?
C16 C17 O5 C20 -114(2) . . . . ?
C18 C17 O5 C20 66(3) . . . . ?
O7 C131 O8 C128 8(3) . . . . ?
C133 C131 O8 C128 -172.3(13) . . . . ?
C127 C128 O8 C131 -115.8(13) . . . . ?
C129 C128 O8 C131 67.4(15) . . . . ?
O9 C124 O10 C125 -3(3) . . . . ?
C122 C124 O10 C125 175.9(13) . . . . ?
C126 C125 O10 C124 67.0(15) . . . . ?
C130 C125 O10 C124 -117.4(13) . . . . ?
O11 C95 O12 C92 5(4) . . . . ?
C97 C95 O12 C92 -177.3(19) . . . . ?
C91 C92 O12 C95 -96(2) . . . . ?
C93 C92 O12 C95 89(2) . . . . ?
O13 C88 O14 C89 -12(4) . . . . ?
C86 C88 O14 C89 176(2) . . . . ?
C90 C89 O14 C88 94(2) . . . . ?
C94 C89 O14 C88 -89(2) . . . . ?
O15 C82 O16 C81 6(4) . . . . ?
C84 C82 O16 C81 -176(2) . . . . ?
C79 C81 O16 C82 175(2) . . . . ?
O17 C106 O18 C107 5(3) . . . . ?
C104 C106 O18 C107 -175.1(13) . . . . ?
C108 C107 O18 C106 -120.5(13) . . . . ?
C112 C107 O18 C106 63.7(15) . . . . ?
O19 C113 O20 C110 -11(3) . . . . ?
C115 C113 O20 C110 170.1(14) . . . . ?
C109 C110 O20 C113 129.7(14) . . . . ?
C111 C110 O20 C113 -57.7(17) . . . . ?
O22 C70 O21 C67 -12(3) . . . . ?
C72 C70 O21 C67 163.0(17) . . . . ?
C68 C67 O21 C70 -66.9(19) . . . . ?
C66 C67 O21 C70 118.4(17) . . . . ?
O24 C63 O23 C64 7(3) . . . . ?
C61 C63 O23 C64 -170.4(14) . . . . ?
C65 C64 O23 C63 -120.9(14) . . . . ?
C69 C64 O23 C63 67.4(16) . . . . ?
O25 C57 O26 C56 5(5) . . . . ?
C59 C57 O26 C56 -178(3) . . . . ?
C54 C56 O26 C57 -176(3) . . . . ?
O28 C32 O27 C31 -4(4) . . . . ?
C34 C32 O27 C31 177(2) . . . . ?
C29 C31 O27 C32 -175(2) . . . . ?
O30 C38 O29 C39 11(4) . . . . ?
C36 C38 O29 C39 -165(2) . . . . ?
C44 C39 O29 C38 95(3) . . . . ?
C40 C39 O29 C38 -92(2) . . . . ?
O32 C45 O31 C42 -7(3) . . . . ?
C47 C45 O31 C42 175.1(19) . . . . ?
C41 C42 O31 C45 116(2) . . . . ?
C43 C42 O31 C45 -65(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O34 0.94 2.61 3.37(4) 138.0 . yes
C1 H1 O35 0.94 2.58 3.48(4) 161.9 . yes
C2 H2 O62 0.94 2.49 3.38(5) 158.1 2_766 yes
C5 H5 O51 0.94 2.54 3.03(3) 113.3 . yes
C5 H5 O52 0.94 2.47 3.33(4) 153.5 . yes
C6 H6A O4 0.98 2.46 3.38(4) 155.3 2_766 yes
C8 H8 N21 0.94 2.64 3.50(4) 152.7 . yes
C8 H8 O51 0.94 2.26 3.16(3) 160.7 . yes
C8 H8 O52 0.94 2.51 3.28(4) 140.4 . yes
C12 H12 O47 0.94 2.54 3.39(3) 150.0 . yes
C18 H18 O60 0.94 2.57 3.41(4) 148.5 . yes
C19 H19 O59 0.94 2.44 3.33(4) 157.0 . yes
C21 H21 O49 0.94 2.48 3.31(2) 148.1 . yes
C24 H24 O17 0.94 2.24 3.15(2) 163.4 2_767 yes
C25 H25 O41 0.94 2.46 3.27(3) 144.7 2_667 yes
C26 H26 O34 0.94 2.31 3.20(4) 156.3 . yes
C30 H30 O52 0.94 2.36 3.07(3) 132.2 . yes
C33 H33 O52 0.94 2.20 3.02(3) 146.1 . yes
C37 H37 O47 0.94 2.49 3.35(2) 151.8 . yes
C43 H43 O60 0.94 2.64 3.42(4) 140.7 . yes
C46 H46 O49 0.94 2.54 3.36(2) 146.5 . yes
C50 H50 O41 0.94 2.49 3.29(3) 142.9 2_667 yes
C51 H51 O34 0.94 2.65 3.42(4) 139.5 . yes
C55 H55 O51 0.94 2.20 3.10(3) 160.1 . yes
C58 H58 N21 0.94 2.60 3.46(3) 152.1 . yes
C58 H58 O50 0.94 2.58 3.38(4) 142.3 . yes
C58 H58 O51 0.94 2.21 3.09(2) 156.0 . yes
C62 H62 O47 0.94 2.53 3.38(2) 150.5 . yes
C68 H68 O40 0.94 2.60 3.37(3) 138.9 2_677 yes
C71 H71 O48 0.94 2.38 3.17(2) 141.6 . yes
C74 H74 O38 0.94 2.62 3.44(3) 145.7 2_677 yes
C76 H76 O34 0.94 2.41 3.27(4) 152.1 . yes
C77 H77 O32 0.94 2.49 3.13(3) 125.4 2_666 yes
C77 H77 O45 0.94 2.50 3.38(3) 155.1 2_666 yes
C80 H80 O50 0.94 2.19 3.10(3) 161.8 . yes
C83 H83 O50 0.94 2.16 2.95(3) 140.5 . yes
C87 H87 O47 0.94 2.52 3.35(2) 147.7 . yes
C91 H91 O42 0.94 2.32 3.21(2) 159.8 . yes
C99 H99 O43 0.94 2.52 3.23(3) 132.7 2_677 yes
C100 H100 O46 0.94 2.39 3.22(2) 147.5 2_677 yes
C101 H101 O46 0.94 2.42 3.24(2) 146.0 2_677 yes
C105 H105 O48 0.94 2.45 3.26(2) 143.4 . yes
C112 H112 O33 0.94 2.55 3.32(3) 139.0 1_556 yes
C114 H114 O49 0.94 2.45 3.30(2) 149.6 . yes
C118 H118 O41 0.94 2.40 3.23(3) 146.5 2_667 yes
C119 H119 O46 0.94 2.57 3.34(3) 140.2 2_677 yes
C123 H123 O48 0.94 2.51 3.32(2) 143.3 . yes
C126 H126 O44 0.94 2.57 3.29(3) 133.4 . yes
C127 H127 O7 0.94 2.65 3.252(18) 122.6 2_667 yes
C129 H129 O53 0.94 2.58 3.425(18) 150.4 . yes
C132 H132 O49 0.94 2.48 3.30(2) 145.4 . yes
C135 H135 N20 0.94 2.68 3.23(3) 118.1 2_667 yes
C136 H136 O41 0.94 2.60 3.39(3) 141.8 2_667 yes
C138 H13F O33 0.97 2.63 3.22(4) 119.5 2_666 yes
C144 H14O O44 0.97 2.17 3.12(3) 166.5 . yes
C145 H14P O37 0.97 2.66 3.51(3) 146.8 1_655 yes
C146 H14S O37 0.97 2.65 3.50(3) 147.2 1_655 yes

_refine_diff_density_max         0.929
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.132



# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The reflections above 21 degrees were omitted during integration 
due to very weak diffraction of the crystal at higher angles.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         65 Note  
RESPONSE: These reflections are cut by the beamstop of 
Bruker D8 venture diffractometer.
;
_vrf_PLAT260_shelx               
;
PROBLEM: Large Average Ueq of Residue Including       O54      0.532 Check 
RESPONSE: Due to disorder in the positions of the atoms, the Ueq of atoms 
are not in the expected range.
;
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0314 Ang.  
RESPONSE: The crystal diffracted weakly at higher angles and 
the crystal lattice is twinned, hence the bond accuracies are low. 
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Vapour deposition'
