# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_o3p
_database_code_depnum_ccdc_archive 'CCDC 2167195'
loop_
_audit_author_name
_audit_author_address
'V. RAMKUMAR'
;Department of chemistry, IIT Madras
India
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C124 H108 N50 O34 Pd3'
_chemical_formula_sum            'C124 H108 N50 O34 Pd3'
_chemical_formula_weight         3161.80

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'

_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                   14.6119(7)
_cell_length_b                   19.5758(9)
_cell_length_c                   21.2217(8)
_cell_angle_alpha                101.622(2)
_cell_angle_beta                 95.405(2)
_cell_angle_gamma                109.496(2)
_cell_volume                     5518.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4475
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      18.69

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.302
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47441
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         0.995
_diffrn_reflns_theta_max         21.407
_diffrn_reflns_theta_full        21.407
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             12422
_reflns_number_gt                7328
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0809P)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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00064(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12422
_refine_ls_number_parameters     941
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_restrained_S_all      0.875
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5169(4) 0.4956(3) 0.8646(2) 0.0589(14) Uani 1 1 d . . . . .
H1 H 0.5229 0.5454 0.8780 0.071 Uiso 1 1 calc R U . . .
C2 C 0.5147(4) 0.4645(3) 0.7993(2) 0.0588(14) Uani 1 1 d . . . . .
C3 C 0.5104(4) 0.3918(3) 0.7812(2) 0.0681(16) Uani 1 1 d . . . . .
H3 H 0.5123 0.3711 0.7381 0.082 Uiso 1 1 calc R U . . .
C4 C 0.5035(4) 0.3499(3) 0.8256(2) 0.0585(14) Uani 1 1 d . . . . .
C5 C 0.5049(4) 0.3833(3) 0.8900(2) 0.0634(15) Uani 1 1 d . . . . .
H5 H 0.5021 0.3560 0.9214 0.076 Uiso 1 1 calc R U . . .
C6 C 0.5281(4) 0.5758(3) 0.7578(3) 0.0686(16) Uani 1 1 d . . . . .
C7 C 0.5339(4) 0.6655(3) 0.6874(3) 0.0756(17) Uani 1 1 d . . . . .
C8 C 0.5648(6) 0.7300(3) 0.7378(3) 0.123(3) Uani 1 1 d . . . . .
H8 H 0.5719 0.7267 0.7809 0.147 Uiso 1 1 calc R U . . .
C9 C 0.5849(7) 0.7990(4) 0.7241(4) 0.153(4) Uani 1 1 d . . . . .
H9 H 0.6038 0.8420 0.7580 0.184 Uiso 1 1 calc R U . . .
C10 C 0.5771(7) 0.8042(4) 0.6614(4) 0.139(3) Uani 1 1 d . . . . .
H10 H 0.5931 0.8507 0.6519 0.166 Uiso 1 1 calc R U . . .
C11 C 0.5451(5) 0.7396(3) 0.6117(3) 0.100(2) Uani 1 1 d . . . . .
H11 H 0.5390 0.7431 0.5685 0.120 Uiso 1 1 calc R U . . .
C12 C 0.5223(4) 0.6714(3) 0.6241(3) 0.0696(16) Uani 1 1 d . . . . .
C13 C 0.4033(5) 0.5547(3) 0.5527(3) 0.0652(15) Uani 1 1 d . . . . .
C14 C 0.3002(4) 0.4525(3) 0.4574(3) 0.0609(14) Uani 1 1 d . . . . .
C15 C 0.2809(5) 0.4345(3) 0.3897(3) 0.0827(18) Uani 1 1 d . . . . .
H15 H 0.3245 0.4622 0.3670 0.099 Uiso 1 1 calc R U . . .
C16 C 0.1986(5) 0.3763(4) 0.3567(3) 0.106(2) Uani 1 1 d . . . . .
H16 H 0.1866 0.3641 0.3113 0.127 Uiso 1 1 calc R U . . .
C17 C 0.1345(5) 0.3365(4) 0.3885(3) 0.096(2) Uani 1 1 d . . . . .
H17 H 0.0781 0.2973 0.3649 0.115 Uiso 1 1 calc R U . . .
C18 C 0.2324(4) 0.4097(3) 0.4883(3) 0.0654(15) Uani 1 1 d . . . . .
H18 H 0.2433 0.4206 0.5337 0.079 Uiso 1 1 calc R U . . .
C19 C 0.0978(5) 0.1574(4) 0.4182(3) 0.101(2) Uani 1 1 d . . . . .
H19 H 0.0422 0.1528 0.3899 0.122 Uiso 1 1 calc R U . . .
C20 C 0.1459(6) 0.1103(4) 0.4008(4) 0.112(2) Uani 1 1 d . . . . .
H20 H 0.1242 0.0746 0.3610 0.134 Uiso 1 1 calc R U . . .
C21 C 0.2288(5) 0.1155(3) 0.4432(3) 0.0918(19) Uani 1 1 d . . . . .
H21 H 0.2628 0.0835 0.4322 0.110 Uiso 1 1 calc R U . . .
C22 C 0.2587(5) 0.1697(3) 0.5019(3) 0.0688(15) Uani 1 1 d . . . . .
C23 C 0.2040(5) 0.2159(3) 0.5148(3) 0.0681(15) Uani 1 1 d . . . . .
H23 H 0.2234 0.2525 0.5540 0.082 Uiso 1 1 calc R U . . .
C24 C 0.3742(4) 0.1278(4) 0.5582(3) 0.0695(16) Uani 1 1 d . . . . .
C25 C 0.4924(5) 0.1068(3) 0.6361(3) 0.0824(18) Uani 1 1 d . . . . .
C26 C 0.5215(5) 0.0577(4) 0.5926(3) 0.096(2) Uani 1 1 d . . . . .
H26 H 0.5115 0.0553 0.5482 0.115 Uiso 1 1 calc R U . . .
C27 C 0.5645(6) 0.0134(4) 0.6153(5) 0.130(3) Uani 1 1 d . . . . .
H27 H 0.5812 -0.0206 0.5857 0.156 Uiso 1 1 calc R U . . .
C28 C 0.5835(7) 0.0179(5) 0.6799(6) 0.158(4) Uani 1 1 d . . . . .
H28 H 0.6138 -0.0121 0.6950 0.189 Uiso 1 1 calc R U . . .
C29 C 0.5561(7) 0.0695(4) 0.7240(4) 0.144(3) Uani 1 1 d . . . . .
H29 H 0.5688 0.0729 0.7685 0.172 Uiso 1 1 calc R U . . .
C30 C 0.5116(5) 0.1143(3) 0.7031(3) 0.0838(18) Uani 1 1 d . . . . .
C31 C 0.5123(4) 0.2365(4) 0.7566(3) 0.0706(16) Uani 1 1 d . . . . .
C32 C -0.0671(5) 0.3753(4) 0.4809(3) 0.099(2) Uani 1 1 d . . . . .
H32 H -0.0800 0.3507 0.4369 0.119 Uiso 1 1 calc R U . . .
C33 C -0.1078(6) 0.4277(5) 0.5009(5) 0.128(3) Uani 1 1 d . . . . .
H33 H -0.1472 0.4390 0.4706 0.154 Uiso 1 1 calc R U . . .
C34 C -0.0904(6) 0.4633(5) 0.5654(5) 0.126(3) Uani 1 1 d . . . . .
H34 H -0.1155 0.5005 0.5793 0.151 Uiso 1 1 calc R U . . .
C35 C -0.0369(6) 0.4442(4) 0.6084(4) 0.104(2) Uani 1 1 d . . . . .
C36 C 0.0078(5) 0.3925(4) 0.5870(3) 0.0906(19) Uani 1 1 d . . . . .
H36 H 0.0487 0.3821 0.6170 0.109 Uiso 1 1 calc R U . . .
C37 C 0.0131(9) 0.5553(6) 0.7065(6) 0.164(4) Uani 1 1 d . . . . .
C38 C 0.0742(11) 0.6472(8) 0.8134(7) 0.231(4) Uani 1 1 d . U . . .
C39 C 0.0754(11) 0.7061(7) 0.7910(6) 0.245(4) Uani 1 1 d . U . . .
H39 H 0.0542 0.7031 0.7474 0.294 Uiso 1 1 calc R U . . .
C40 C 0.1111(12) 0.7718(8) 0.8388(8) 0.282(4) Uani 1 1 d . U . . .
H40 H 0.1324 0.8159 0.8251 0.338 Uiso 1 1 calc R U . . .
C41 C 0.1192(12) 0.7795(8) 0.9110(7) 0.284(5) Uani 1 1 d . U . . .
H41 H 0.1304 0.8243 0.9413 0.341 Uiso 1 1 calc R U . . .
C42 C 0.1086(12) 0.7146(8) 0.9274(7) 0.270(4) Uani 1 1 d . U . . .
H42 H 0.1148 0.7137 0.9712 0.324 Uiso 1 1 calc R U . . .
C43 C 0.0881(12) 0.6478(8) 0.8788(8) 0.248(4) Uani 1 1 d . U . . .
C44 C 0.1543(10) 0.5551(9) 0.9220(6) 0.156(6) Uani 1 1 d . . . . .
C45 C 0.1956(7) 0.4602(7) 0.9484(3) 0.101(3) Uani 1 1 d . . . . .
C46 C 0.1509(6) 0.3834(7) 0.9370(3) 0.114(3) Uani 1 1 d . . . . .
H46 H 0.0828 0.3606 0.9244 0.137 Uiso 1 1 calc R U . . .
C47 C 0.2082(7) 0.3408(5) 0.9443(3) 0.105(2) Uani 1 1 d . . . . .
C48 C 0.3106(5) 0.3802(4) 0.9645(3) 0.0849(19) Uani 1 1 d . . . . .
H48 H 0.3512 0.3534 0.9708 0.102 Uiso 1 1 calc R U . . .
C49 C 0.3000(5) 0.4971(4) 0.9677(2) 0.0782(17) Uani 1 1 d . . . . .
H49 H 0.3299 0.5487 0.9748 0.094 Uiso 1 1 calc R U . . .
C50 C 0.0741(9) 0.2207(8) 0.9149(5) 0.151(5) Uani 1 1 d . . . . .
C51 C -0.0373(5) 0.0912(5) 0.8859(4) 0.286(5) Uani 1 1 d G U . . .
C52 C -0.0659(6) 0.0512(5) 0.9324(4) 0.319(5) Uani 1 1 d G U . . .
H52 H -0.0206 0.0578 0.9690 0.383 Uiso 1 1 calc R U . . .
C53 C -0.1623(7) 0.0014(5) 0.9241(4) 0.334(6) Uani 1 1 d G U . . .
H53 H -0.1814 -0.0254 0.9552 0.401 Uiso 1 1 calc R U . . .
C54 C -0.2300(5) -0.0085(5) 0.8694(4) 0.321(5) Uani 1 1 d G U . . .
H54 H -0.2944 -0.0418 0.8638 0.385 Uiso 1 1 calc R U . . .
C55 C -0.2014(6) 0.0315(5) 0.8229(4) 0.291(5) Uani 1 1 d G U . . .
H55 H -0.2467 0.0249 0.7862 0.349 Uiso 1 1 calc R U . . .
C56 C -0.1051(6) 0.0814(4) 0.8311(3) 0.271(5) Uani 1 1 d G U . . .
C57 C -0.1073(6) 0.1049(5) 0.7208(5) 0.105(2) Uani 1 1 d . . . . .
C58 C -0.0913(5) 0.1568(4) 0.6251(4) 0.0889(19) Uani 1 1 d . . . . .
C59 C -0.1717(5) 0.1029(4) 0.5836(4) 0.105(2) Uani 1 1 d . . . . .
H59 H -0.2183 0.0682 0.5994 0.126 Uiso 1 1 calc R U . . .
C60 C -0.1827(5) 0.1009(4) 0.5184(4) 0.115(2) Uani 1 1 d . . . . .
H60 H -0.2349 0.0629 0.4892 0.138 Uiso 1 1 calc R U . . .
C61 C -0.1172(5) 0.1545(4) 0.4965(3) 0.097(2) Uani 1 1 d . . . . .
H61 H -0.1278 0.1543 0.4525 0.116 Uiso 1 1 calc R U . . .
C62 C -0.0285(4) 0.2071(3) 0.5988(4) 0.0844(18) Uani 1 1 d . . . . .
H62 H 0.0260 0.2443 0.6267 0.101 Uiso 1 1 calc R U . . .
N1 N 0.5104(3) 0.4549(2) 0.90769(16) 0.0530(11) Uani 1 1 d . . . . .
N2 N 0.5165(3) 0.5028(2) 0.75030(19) 0.0717(13) Uani 1 1 d . . . . .
H2 H 0.5094 0.4771 0.7110 0.086 Uiso 1 1 calc R U . . .
N3 N 0.5152(4) 0.5933(2) 0.6991(2) 0.0821(15) Uani 1 1 d . . . . .
H3A H 0.4930 0.5562 0.6651 0.098 Uiso 1 1 calc R U . . .
N4 N 0.4950(4) 0.6070(2) 0.5709(2) 0.0683(12) Uani 1 1 d . . . . .
H4 H 0.5397 0.6011 0.5491 0.082 Uiso 1 1 calc R U . . .
N5 N 0.3851(3) 0.5113(2) 0.48960(19) 0.0664(12) Uani 1 1 d . . . . .
H5A H 0.4324 0.5222 0.4678 0.080 Uiso 1 1 calc R U . . .
N6 N 0.1506(3) 0.3523(3) 0.4543(2) 0.0697(12) Uani 1 1 d . . . . .
N7 N 0.1269(4) 0.2105(2) 0.4744(2) 0.0707(13) Uani 1 1 d . . . . .
N8 N 0.3403(4) 0.1809(2) 0.5470(2) 0.0763(13) Uani 1 1 d . . . . .
H8A H 0.3722 0.2259 0.5699 0.092 Uiso 1 1 calc R U . . .
N9 N 0.4462(4) 0.1518(3) 0.6116(2) 0.0856(15) Uani 1 1 d . . . . .
H9A H 0.4654 0.1981 0.6323 0.103 Uiso 1 1 calc R U . . .
N10 N 0.4831(4) 0.1620(3) 0.7495(2) 0.0885(15) Uani 1 1 d . . . . .
H10A H 0.4450 0.1425 0.7748 0.106 Uiso 1 1 calc R U . . .
N11 N 0.4914(4) 0.2746(2) 0.8112(2) 0.0802(14) Uani 1 1 d . . . . .
H11A H 0.4689 0.2499 0.8392 0.096 Uiso 1 1 calc R U . . .
N12 N -0.0085(4) 0.3581(3) 0.5233(3) 0.0815(14) Uani 1 1 d . . . . .
N13 N -0.0138(5) 0.4748(4) 0.6762(4) 0.140(2) Uani 1 1 d . . . . .
H13 H -0.0154 0.4452 0.7014 0.168 Uiso 1 1 calc R U . . .
N14 N 0.0387(6) 0.5726(5) 0.7714(5) 0.159(3) Uani 1 1 d . . . . .
H14 H 0.0336 0.5363 0.7896 0.191 Uiso 1 1 calc R U . . .
N15 N 0.0694(6) 0.5785(5) 0.9007(3) 0.160(3) Uani 1 1 d . . . . .
H15A H 0.0099 0.5510 0.9015 0.191 Uiso 1 1 calc R U . . .
N16 N 0.1351(7) 0.5001(6) 0.9415(4) 0.148(3) Uani 1 1 d . . . . .
H16A H 0.0779 0.4836 0.9523 0.178 Uiso 1 1 calc R U . . .
N17 N 0.3516(3) 0.4548(3) 0.97497(18) 0.0640(12) Uani 1 1 d . . . . .
N18 N 0.1723(6) 0.2653(4) 0.9307(3) 0.148(3) Uani 1 1 d . . . . .
H18A H 0.2143 0.2433 0.9322 0.177 Uiso 1 1 calc R U . . .
N19 N 0.0591(7) 0.1456(5) 0.8963(4) 0.205(5) Uani 1 1 d . . . . .
H19A H 0.1083 0.1316 0.8910 0.246 Uiso 1 1 calc R U . . .
N20 N -0.0810(5) 0.1291(4) 0.7878(4) 0.135(2) Uani 1 1 d . . . . .
H20A H -0.0479 0.1759 0.8045 0.162 Uiso 1 1 calc R U . . .
N21 N -0.0776(4) 0.1630(3) 0.6917(3) 0.1055(18) Uani 1 1 d . . . . .
H21A H -0.0479 0.2071 0.7169 0.127 Uiso 1 1 calc R U . . .
N22 N -0.0394(4) 0.2069(3) 0.5354(3) 0.0837(14) Uani 1 1 d . . . . .
N23 N 0.6776(11) 0.8549(10) 0.1125(7) 0.231(6) Uani 1 1 d . . . . .
N24 N 0.9946(6) 0.6480(5) 0.2303(4) 0.130(2) Uani 1 1 d . . . . .
O1 O 0.5479(4) 0.6194(2) 0.8093(2) 0.1191(18) Uani 1 1 d . . . . .
O2 O 0.3409(3) 0.5455(2) 0.58828(19) 0.0866(12) Uani 1 1 d . . . . .
O3 O 0.3444(3) 0.0645(2) 0.5243(2) 0.0982(13) Uani 1 1 d . . . . .
O4 O 0.5561(3) 0.2684(2) 0.71822(19) 0.0830(12) Uani 1 1 d . . . . .
O5 O 0.0173(6) 0.6006(4) 0.6746(4) 0.192(3) Uani 1 1 d . . . . .
O6 O 0.2304(7) 0.5937(5) 0.9127(4) 0.190(3) Uani 1 1 d . . . . .
O7 O 0.0082(6) 0.2419(6) 0.9155(4) 0.193(4) Uani 1 1 d . . . . .
O8 O -0.1495(5) 0.0428(3) 0.6920(3) 0.145(2) Uani 1 1 d . . . . .
O9 O 0.6050(11) 0.8720(8) 0.1318(6) 0.288(7) Uani 1 1 d . . . . .
O10 O 0.7459(9) 0.8920(7) 0.0865(7) 0.313(7) Uani 1 1 d . . . . .
O11 O 0.6623(7) 0.7846(5) 0.1110(4) 0.210(4) Uani 1 1 d . . . . .
O12 O 0.9894(7) 0.6955(4) 0.2046(3) 0.223(4) Uani 1 1 d . . . . .
O13 O 0.9716(7) 0.5837(4) 0.2006(3) 0.206(4) Uani 1 1 d . . . . .
O14 O 1.0158(6) 0.6647(4) 0.2865(3) 0.173(3) Uani 1 1 d . . . . .
Pd1 Pd 0.5000 0.5000 1.0000 0.0550(2) Uani 1 2 d S . P . .
Pd2 Pd 0.05708(3) 0.28272(2) 0.49790(2) 0.0745(2) Uani 1 1 d . . . . .
N25 N 0.5650(4) 0.6235(3) 0.4103(2) 0.0704(13) Uani 1 1 d . . . . .
O15 O 0.5826(3) 0.6614(2) 0.37055(18) 0.0945(13) Uani 1 1 d . . . . .
O16 O 0.5144(3) 0.5557(2) 0.39219(16) 0.0829(12) Uani 1 1 d . . . . .
O17 O 0.5961(3) 0.6541(2) 0.46838(19) 0.0913(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.319(5) . ?
C1 C2 1.389(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(6) . ?
C2 N2 1.396(6) . ?
C3 C4 1.358(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(6) . ?
C4 N11 1.390(6) . ?
C5 N1 1.348(6) . ?
C5 H5 0.9300 . ?
C6 O1 1.187(6) . ?
C6 N2 1.356(6) . ?
C6 N3 1.370(6) . ?
C7 C12 1.372(7) . ?
C7 C8 1.388(7) . ?
C7 N3 1.423(6) . ?
C8 C9 1.380(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.352(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.351(7) . ?
C11 H11 0.9300 . ?
C12 N4 1.425(6) . ?
C13 O2 1.229(6) . ?
C13 N4 1.349(6) . ?
C13 N5 1.382(6) . ?
C14 N5 1.378(6) . ?
C14 C18 1.379(6) . ?
C14 C15 1.385(7) . ?
C15 C16 1.357(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.335(8) . ?
C16 H16 0.9300 . ?
C17 N6 1.347(7) . ?
C17 H17 0.9300 . ?
C18 N6 1.352(6) . ?
C18 H18 0.9300 . ?
C19 N7 1.339(7) . ?
C19 C20 1.351(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.400(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(8) . ?
C21 H21 0.9300 . ?
C22 N8 1.382(7) . ?
C22 C23 1.399(7) . ?
C23 N7 1.309(6) . ?
C23 H23 0.9300 . ?
C24 O3 1.210(6) . ?
C24 N8 1.344(7) . ?
C24 N9 1.358(7) . ?
C25 C30 1.391(8) . ?
C25 C26 1.395(8) . ?
C25 N9 1.419(7) . ?
C26 C27 1.362(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.352(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.421(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(8) . ?
C29 H29 0.9300 . ?
C30 N10 1.407(7) . ?
C31 O4 1.223(6) . ?
C31 N10 1.347(7) . ?
C31 N11 1.366(7) . ?
C32 N12 1.351(7) . ?
C32 C33 1.367(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.362(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.334(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.403(8) . ?
C35 N13 1.404(9) . ?
C36 N12 1.343(7) . ?
C36 H36 0.9300 . ?
C37 O5 1.209(10) . ?
C37 N14 1.335(10) . ?
C37 N13 1.477(11) . ?
C38 C39 1.329(15) . ?
C38 C43 1.381(16) . ?
C38 N14 1.443(13) . ?
C39 C40 1.372(15) . ?
C39 H39 0.9300 . ?
C40 C41 1.499(17) . ?
C40 H40 0.9300 . ?
C41 C42 1.348(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.414(15) . ?
C42 H42 0.9300 . ?
C43 N15 1.470(15) . ?
C44 O6 1.177(11) . ?
C44 N16 1.187(13) . ?
C44 N15 1.520(17) . ?
C45 N16 1.377(10) . ?
C45 C46 1.382(10) . ?
C45 C49 1.430(9) . ?
C46 C47 1.384(10) . ?
C46 H46 0.9300 . ?
C47 N18 1.352(9) . ?
C47 C48 1.411(9) . ?
C48 N17 1.342(7) . ?
C48 H48 0.9300 . ?
C49 N17 1.314(7) . ?
C49 H49 0.9300 . ?
C50 O7 1.169(14) . ?
C50 N18 1.374(12) . ?
C50 N19 1.380(15) . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 N19 1.418(9) . ?
C52 C53 1.3900 . ?
C52 H52 0.9300 . ?
C53 C54 1.3900 . ?
C53 H53 0.9300 . ?
C54 C55 1.3900 . ?
C54 H54 0.9300 . ?
C55 C56 1.3900 . ?
C55 H55 0.9300 . ?
C56 N20 1.423(7) . ?
C57 O8 1.167(8) . ?
C57 N21 1.367(8) . ?
C57 N20 1.377(9) . ?
C58 C62 1.357(8) . ?
C58 C59 1.369(9) . ?
C58 N21 1.382(7) . ?
C59 C60 1.367(9) . ?
C59 H59 0.9300 . ?
C60 C61 1.359(8) . ?
C60 H60 0.9300 . ?
C61 N22 1.315(7) . ?
C61 H61 0.9300 . ?
C62 N22 1.338(7) . ?
C62 H62 0.9300 . ?
N1 Pd1 2.022(3) . ?
N2 H2 0.8600 . ?
N3 H3A 0.8600 . ?
N4 H4 0.8600 . ?
N5 H5A 0.8600 . ?
N6 Pd2 2.021(4) . ?
N7 Pd2 2.017(5) . ?
N8 H8A 0.8600 . ?
N9 H9A 0.8600 . ?
N10 H10A 0.8600 . ?
N11 H11A 0.8600 . ?
N12 Pd2 2.026(5) . ?
N13 H13 0.8600 . ?
N14 H14 0.8600 . ?
N15 H15A 0.8600 . ?
N16 H16A 0.8600 . ?
N17 Pd1 2.020(5) . ?
N18 H18A 0.8600 . ?
N19 H19A 0.8600 . ?
N20 H20A 0.8600 . ?
N21 H21A 0.8600 . ?
N22 Pd2 2.029(5) . ?
N23 O10 1.270(16) . ?
N23 O9 1.291(16) . ?
N23 O11 1.311(17) . ?
N24 O14 1.154(8) . ?
N24 O12 1.188(8) . ?
N24 O13 1.205(8) . ?
Pd1 N17 2.020(5) 2_667 ?
Pd1 N1 2.022(3) 2_667 ?
N25 O15 1.222(5) . ?
N25 O17 1.225(5) . ?
N25 O16 1.242(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 120.3(5) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 N2 117.4(4) . . ?
C1 C2 N2 123.8(5) . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 118.3(5) . . ?
C3 C4 N11 125.0(5) . . ?
C5 C4 N11 116.7(5) . . ?
N1 C5 C4 120.7(4) . . ?
N1 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
O1 C6 N2 123.7(5) . . ?
O1 C6 N3 124.1(5) . . ?
N2 C6 N3 112.2(5) . . ?
C12 C7 C8 118.9(5) . . ?
C12 C7 N3 118.7(5) . . ?
C8 C7 N3 122.4(5) . . ?
C9 C8 C7 120.4(6) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.0(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.1(6) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 121.6(6) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C7 119.8(5) . . ?
C11 C12 N4 119.2(5) . . ?
C7 C12 N4 120.8(5) . . ?
O2 C13 N4 124.0(5) . . ?
O2 C13 N5 122.2(6) . . ?
N4 C13 N5 113.8(5) . . ?
N5 C14 C18 124.2(5) . . ?
N5 C14 C15 118.6(5) . . ?
C18 C14 C15 117.2(5) . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 121.0(6) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 N6 120.9(6) . . ?
C16 C17 H17 119.6 . . ?
N6 C17 H17 119.6 . . ?
N6 C18 C14 121.8(5) . . ?
N6 C18 H18 119.1 . . ?
C14 C18 H18 119.1 . . ?
N7 C19 C20 122.7(6) . . ?
N7 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C21 119.5(6) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 118.2(6) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
N8 C22 C21 123.4(6) . . ?
N8 C22 C23 119.0(5) . . ?
C21 C22 C23 117.6(6) . . ?
N7 C23 C22 123.4(5) . . ?
N7 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
O3 C24 N8 124.0(6) . . ?
O3 C24 N9 122.5(6) . . ?
N8 C24 N9 113.5(6) . . ?
C30 C25 C26 120.8(6) . . ?
C30 C25 N9 119.8(5) . . ?
C26 C25 N9 119.3(6) . . ?
C27 C26 C25 120.0(7) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 121.3(8) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 118.3(8) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C30 C29 C28 122.1(8) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C25 117.4(7) . . ?
C29 C30 N10 118.8(7) . . ?
C25 C30 N10 123.7(6) . . ?
O4 C31 N10 123.3(6) . . ?
O4 C31 N11 122.0(6) . . ?
N10 C31 N11 114.7(6) . . ?
N12 C32 C33 121.8(7) . . ?
N12 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 119.6(7) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 119.4(8) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.5(7) . . ?
C34 C35 N13 126.1(8) . . ?
C36 C35 N13 113.3(7) . . ?
N12 C36 C35 120.0(6) . . ?
N12 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
O5 C37 N14 124.4(11) . . ?
O5 C37 N13 122.5(10) . . ?
N14 C37 N13 112.9(10) . . ?
C39 C38 C43 124.5(14) . . ?
C39 C38 N14 122.0(13) . . ?
C43 C38 N14 112.5(13) . . ?
C38 C39 C40 112.9(14) . . ?
C38 C39 H39 123.6 . . ?
C40 C39 H39 123.6 . . ?
C39 C40 C41 126.4(15) . . ?
C39 C40 H40 116.8 . . ?
C41 C40 H40 116.8 . . ?
C42 C41 C40 112.7(13) . . ?
C42 C41 H41 123.6 . . ?
C40 C41 H41 123.6 . . ?
C41 C42 C43 120.9(15) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C38 C43 C42 120.4(15) . . ?
C38 C43 N15 121.9(13) . . ?
C42 C43 N15 117.2(15) . . ?
O6 C44 N16 129.7(19) . . ?
O6 C44 N15 112.7(15) . . ?
N16 C44 N15 117.5(13) . . ?
N16 C45 C46 117.2(10) . . ?
N16 C45 C49 121.1(10) . . ?
C46 C45 C49 121.7(7) . . ?
C45 C46 C47 119.5(8) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
N18 C47 C46 124.0(9) . . ?
N18 C47 C48 119.5(9) . . ?
C46 C47 C48 116.5(8) . . ?
N17 C48 C47 122.5(7) . . ?
N17 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
N17 C49 C45 116.8(7) . . ?
N17 C49 H49 121.6 . . ?
C45 C49 H49 121.6 . . ?
O7 C50 N18 125.6(15) . . ?
O7 C50 N19 121.6(13) . . ?
N18 C50 N19 112.7(12) . . ?
C52 C51 C56 120.0 . . ?
C52 C51 N19 120.0(6) . . ?
C56 C51 N19 119.9(6) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 N20 118.9(6) . . ?
C51 C56 N20 120.5(5) . . ?
O8 C57 N21 123.7(9) . . ?
O8 C57 N20 124.8(7) . . ?
N21 C57 N20 111.5(8) . . ?
C62 C58 C59 117.0(7) . . ?
C62 C58 N21 121.1(7) . . ?
C59 C58 N21 121.8(7) . . ?
C60 C59 C58 119.2(7) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C61 C60 C59 119.8(7) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
N22 C61 C60 122.1(7) . . ?
N22 C61 H61 118.9 . . ?
C60 C61 H61 118.9 . . ?
N22 C62 C58 124.5(6) . . ?
N22 C62 H62 117.7 . . ?
C58 C62 H62 117.7 . . ?
C1 N1 C5 121.1(4) . . ?
C1 N1 Pd1 118.4(3) . . ?
C5 N1 Pd1 120.4(3) . . ?
C6 N2 C2 127.2(4) . . ?
C6 N2 H2 116.4 . . ?
C2 N2 H2 116.4 . . ?
C6 N3 C7 127.9(5) . . ?
C6 N3 H3A 116.0 . . ?
C7 N3 H3A 116.0 . . ?
C13 N4 C12 124.0(5) . . ?
C13 N4 H4 118.0 . . ?
C12 N4 H4 118.0 . . ?
C14 N5 C13 127.8(5) . . ?
C14 N5 H5A 116.1 . . ?
C13 N5 H5A 116.1 . . ?
C17 N6 C18 119.2(5) . . ?
C17 N6 Pd2 118.1(4) . . ?
C18 N6 Pd2 122.4(4) . . ?
C23 N7 C19 118.6(5) . . ?
C23 N7 Pd2 119.3(4) . . ?
C19 N7 Pd2 122.1(5) . . ?
C24 N8 C22 125.7(5) . . ?
C24 N8 H8A 117.1 . . ?
C22 N8 H8A 117.1 . . ?
C24 N9 C25 125.4(5) . . ?
C24 N9 H9A 117.3 . . ?
C25 N9 H9A 117.3 . . ?
C31 N10 C30 123.6(5) . . ?
C31 N10 H10A 118.2 . . ?
C30 N10 H10A 118.2 . . ?
C31 N11 C4 125.6(5) . . ?
C31 N11 H11A 117.2 . . ?
C4 N11 H11A 117.2 . . ?
C36 N12 C32 118.6(6) . . ?
C36 N12 Pd2 116.9(5) . . ?
C32 N12 Pd2 124.5(5) . . ?
C35 N13 C37 123.3(7) . . ?
C35 N13 H13 118.4 . . ?
C37 N13 H13 118.4 . . ?
C37 N14 C38 125.2(10) . . ?
C37 N14 H14 117.4 . . ?
C38 N14 H14 117.4 . . ?
C43 N15 C44 120.5(11) . . ?
C43 N15 H15A 119.7 . . ?
C44 N15 H15A 119.7 . . ?
C44 N16 C45 126.1(13) . . ?
C44 N16 H16A 116.9 . . ?
C45 N16 H16A 116.9 . . ?
C49 N17 C48 123.0(6) . . ?
C49 N17 Pd1 120.6(5) . . ?
C48 N17 Pd1 116.4(5) . . ?
C47 N18 C50 125.2(10) . . ?
C47 N18 H18A 117.4 . . ?
C50 N18 H18A 117.4 . . ?
C50 N19 C51 120.2(11) . . ?
C50 N19 H19A 119.9 . . ?
C51 N19 H19A 119.9 . . ?
C57 N20 C56 124.0(7) . . ?
C57 N20 H20A 118.0 . . ?
C56 N20 H20A 118.0 . . ?
C57 N21 C58 125.5(7) . . ?
C57 N21 H21A 117.3 . . ?
C58 N21 H21A 117.3 . . ?
C61 N22 C62 117.3(5) . . ?
C61 N22 Pd2 119.5(5) . . ?
C62 N22 Pd2 123.2(4) . . ?
O10 N23 O9 128(2) . . ?
O10 N23 O11 120.6(18) . . ?
O9 N23 O11 110.0(18) . . ?
O14 N24 O12 116.9(9) . . ?
O14 N24 O13 120.2(9) . . ?
O12 N24 O13 122.6(9) . . ?
N17 Pd1 N17 180.00(12) . 2_667 ?
N17 Pd1 N1 89.14(16) . . ?
N17 Pd1 N1 90.86(16) 2_667 . ?
N17 Pd1 N1 90.86(16) . 2_667 ?
N17 Pd1 N1 89.14(16) 2_667 2_667 ?
N1 Pd1 N1 180.0(2) . 2_667 ?
N7 Pd2 N6 88.07(17) . . ?
N7 Pd2 N12 177.9(2) . . ?
N6 Pd2 N12 90.85(18) . . ?
N7 Pd2 N22 89.44(18) . . ?
N6 Pd2 N22 175.7(2) . . ?
N12 Pd2 N22 91.73(19) . . ?
O15 N25 O17 118.7(5) . . ?
O15 N25 O16 120.6(5) . . ?
O17 N25 O16 120.6(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
N1 C1 C2 C3 -3.0(8) . . . . ?
N1 C1 C2 N2 176.9(5) . . . . ?
C1 C2 C3 C4 3.3(8) . . . . ?
N2 C2 C3 C4 -176.6(5) . . . . ?
C2 C3 C4 C5 -2.6(8) . . . . ?
C2 C3 C4 N11 175.0(5) . . . . ?
C3 C4 C5 N1 1.8(8) . . . . ?
N11 C4 C5 N1 -176.1(5) . . . . ?
C12 C7 C8 C9 -1.1(12) . . . . ?
N3 C7 C8 C9 178.1(7) . . . . ?
C7 C8 C9 C10 -1.7(14) . . . . ?
C8 C9 C10 C11 2.6(15) . . . . ?
C9 C10 C11 C12 -0.7(13) . . . . ?
C10 C11 C12 C7 -2.1(11) . . . . ?
C10 C11 C12 N4 -176.5(7) . . . . ?
C8 C7 C12 C11 3.0(10) . . . . ?
N3 C7 C12 C11 -176.2(6) . . . . ?
C8 C7 C12 N4 177.2(6) . . . . ?
N3 C7 C12 N4 -1.9(9) . . . . ?
N5 C14 C15 C16 179.1(6) . . . . ?
C18 C14 C15 C16 -0.5(9) . . . . ?
C14 C15 C16 C17 0.9(11) . . . . ?
C15 C16 C17 N6 -0.9(11) . . . . ?
N5 C14 C18 N6 -179.5(5) . . . . ?
C15 C14 C18 N6 0.2(8) . . . . ?
N7 C19 C20 C21 1.1(11) . . . . ?
C19 C20 C21 C22 -0.2(10) . . . . ?
C20 C21 C22 N8 -178.8(6) . . . . ?
C20 C21 C22 C23 -0.3(9) . . . . ?
N8 C22 C23 N7 178.5(5) . . . . ?
C21 C22 C23 N7 0.0(8) . . . . ?
C30 C25 C26 C27 3.6(10) . . . . ?
N9 C25 C26 C27 -179.0(6) . . . . ?
C25 C26 C27 C28 -2.6(13) . . . . ?
C26 C27 C28 C29 0.9(15) . . . . ?
C27 C28 C29 C30 -0.1(15) . . . . ?
C28 C29 C30 C25 1.0(12) . . . . ?
C28 C29 C30 N10 177.6(8) . . . . ?
C26 C25 C30 C29 -2.7(10) . . . . ?
N9 C25 C30 C29 179.9(6) . . . . ?
C26 C25 C30 N10 -179.1(6) . . . . ?
N9 C25 C30 N10 3.5(10) . . . . ?
N12 C32 C33 C34 -0.9(12) . . . . ?
C32 C33 C34 C35 -2.6(13) . . . . ?
C33 C34 C35 C36 5.2(13) . . . . ?
C33 C34 C35 N13 -179.1(8) . . . . ?
C34 C35 C36 N12 -4.4(11) . . . . ?
N13 C35 C36 N12 179.3(6) . . . . ?
C43 C38 C39 C40 12(3) . . . . ?
N14 C38 C39 C40 179.5(13) . . . . ?
C38 C39 C40 C41 -19(3) . . . . ?
C39 C40 C41 C42 14(3) . . . . ?
C40 C41 C42 C43 -2(3) . . . . ?
C39 C38 C43 C42 -2(3) . . . . ?
N14 C38 C43 C42 -170.7(13) . . . . ?
C39 C38 C43 N15 169.3(14) . . . . ?
N14 C38 C43 N15 1(2) . . . . ?
C41 C42 C43 C38 -3(3) . . . . ?
C41 C42 C43 N15 -175.0(15) . . . . ?
N16 C45 C46 C47 -179.0(7) . . . . ?
C49 C45 C46 C47 0.0(11) . . . . ?
C45 C46 C47 N18 -176.2(7) . . . . ?
C45 C46 C47 C48 1.1(10) . . . . ?
N18 C47 C48 N17 176.0(6) . . . . ?
C46 C47 C48 N17 -1.4(9) . . . . ?
N16 C45 C49 N17 178.0(6) . . . . ?
C46 C45 C49 N17 -0.9(9) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
N19 C51 C52 C53 176.0(10) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C54 C55 C56 N20 -171.5(9) . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
N19 C51 C56 C55 -176.0(11) . . . . ?
C52 C51 C56 N20 171.3(9) . . . . ?
N19 C51 C56 N20 -4.6(11) . . . . ?
C62 C58 C59 C60 2.3(11) . . . . ?
N21 C58 C59 C60 178.1(7) . . . . ?
C58 C59 C60 C61 -3.8(12) . . . . ?
C59 C60 C61 N22 3.9(12) . . . . ?
C59 C58 C62 N22 -0.9(10) . . . . ?
N21 C58 C62 N22 -176.7(6) . . . . ?
C2 C1 N1 C5 2.2(7) . . . . ?
C2 C1 N1 Pd1 -173.9(4) . . . . ?
C4 C5 N1 C1 -1.6(8) . . . . ?
C4 C5 N1 Pd1 174.4(4) . . . . ?
O1 C6 N2 C2 7.4(10) . . . . ?
N3 C6 N2 C2 -173.1(5) . . . . ?
C3 C2 N2 C6 -174.6(5) . . . . ?
C1 C2 N2 C6 5.5(9) . . . . ?
O1 C6 N3 C7 8.5(10) . . . . ?
N2 C6 N3 C7 -171.1(5) . . . . ?
C12 C7 N3 C6 175.6(6) . . . . ?
C8 C7 N3 C6 -3.6(10) . . . . ?
O2 C13 N4 C12 -19.6(8) . . . . ?
N5 C13 N4 C12 160.5(4) . . . . ?
C11 C12 N4 C13 -111.1(6) . . . . ?
C7 C12 N4 C13 74.6(7) . . . . ?
C18 C14 N5 C13 -24.4(8) . . . . ?
C15 C14 N5 C13 155.9(5) . . . . ?
O2 C13 N5 C14 -1.5(8) . . . . ?
N4 C13 N5 C14 178.3(5) . . . . ?
C16 C17 N6 C18 0.5(9) . . . . ?
C16 C17 N6 Pd2 -173.9(5) . . . . ?
C14 C18 N6 C17 -0.1(8) . . . . ?
C14 C18 N6 Pd2 174.0(4) . . . . ?
C22 C23 N7 C19 0.8(8) . . . . ?
C22 C23 N7 Pd2 -178.3(4) . . . . ?
C20 C19 N7 C23 -1.4(10) . . . . ?
C20 C19 N7 Pd2 177.7(5) . . . . ?
O3 C24 N8 C22 9.6(9) . . . . ?
N9 C24 N8 C22 -170.5(5) . . . . ?
C21 C22 N8 C24 -32.2(8) . . . . ?
C23 C22 N8 C24 149.4(5) . . . . ?
O3 C24 N9 C25 -2.6(9) . . . . ?
N8 C24 N9 C25 177.5(5) . . . . ?
C30 C25 N9 C24 -138.4(6) . . . . ?
C26 C25 N9 C24 44.2(9) . . . . ?
O4 C31 N10 C30 9.3(9) . . . . ?
N11 C31 N10 C30 -169.0(5) . . . . ?
C29 C30 N10 C31 124.7(7) . . . . ?
C25 C30 N10 C31 -58.9(9) . . . . ?
O4 C31 N11 C4 9.5(9) . . . . ?
N10 C31 N11 C4 -172.1(5) . . . . ?
C3 C4 N11 C31 19.8(9) . . . . ?
C5 C4 N11 C31 -162.5(5) . . . . ?
C35 C36 N12 C32 1.0(9) . . . . ?
C35 C36 N12 Pd2 -178.6(5) . . . . ?
C33 C32 N12 C36 1.6(10) . . . . ?
C33 C32 N12 Pd2 -178.8(6) . . . . ?
C34 C35 N13 C37 -40.3(13) . . . . ?
C36 C35 N13 C37 135.7(8) . . . . ?
O5 C37 N13 C35 -0.2(16) . . . . ?
N14 C37 N13 C35 -175.7(8) . . . . ?
O5 C37 N14 C38 1(2) . . . . ?
N13 C37 N14 C38 175.9(10) . . . . ?
C39 C38 N14 C37 7(2) . . . . ?
C43 C38 N14 C37 175.5(13) . . . . ?
C38 C43 N15 C44 100.9(16) . . . . ?
C42 C43 N15 C44 -87.1(16) . . . . ?
O6 C44 N15 C43 -6.7(15) . . . . ?
N16 C44 N15 C43 177.2(12) . . . . ?
O6 C44 N16 C45 -11(2) . . . . ?
N15 C44 N16 C45 163.8(8) . . . . ?
C46 C45 N16 C44 -145.8(12) . . . . ?
C49 C45 N16 C44 35.3(15) . . . . ?
C45 C49 N17 C48 0.7(7) . . . . ?
C45 C49 N17 Pd1 178.5(4) . . . . ?
C47 C48 N17 C49 0.5(8) . . . . ?
C47 C48 N17 Pd1 -177.5(4) . . . . ?
C46 C47 N18 C50 -7.4(13) . . . . ?
C48 C47 N18 C50 175.4(7) . . . . ?
O7 C50 N18 C47 -5.9(17) . . . . ?
N19 C50 N18 C47 173.0(8) . . . . ?
O7 C50 N19 C51 -8.7(17) . . . . ?
N18 C50 N19 C51 172.4(7) . . . . ?
C52 C51 N19 C50 -103.9(9) . . . . ?
C56 C51 N19 C50 72.1(12) . . . . ?
O8 C57 N20 C56 -2.4(14) . . . . ?
N21 C57 N20 C56 177.8(7) . . . . ?
C55 C56 N20 C57 -47.9(11) . . . . ?
C51 C56 N20 C57 140.7(8) . . . . ?
O8 C57 N21 C58 -1.2(13) . . . . ?
N20 C57 N21 C58 178.7(6) . . . . ?
C62 C58 N21 C57 -152.3(7) . . . . ?
C59 C58 N21 C57 32.1(11) . . . . ?
C60 C61 N22 C62 -2.3(10) . . . . ?
C60 C61 N22 Pd2 177.9(5) . . . . ?
C58 C62 N22 C61 0.8(10) . . . . ?
C58 C62 N22 Pd2 -179.5(5) . . . . ?

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.063

# start Validation Reply Form
_vrf_THETM01_o3p                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: : Even though crystal data was collected up to 0.78 \%A 
resolution, the crystal (the largest available) still 
diffracted quite weakly at high angle. 
;

_vrf_PLAT230_o3p                 
;
PROBLEM: Hirshfeld Test Diff for   O6       --C44       .        9.3 s.u.  
RESPONSE: The Carbon atom C44 has large thermal motion
coupled with disorder. The disorder could not be ideally
fixed which resulted in non-ideal thermal displacement parameters
;
_vrf_PLAT242_o3p                 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        N20 Check 
RESPONSE: The Nitrogen atom N20 has large thermal motion
coupled with disorder. The disorder could not be ideally
fixed which resulted in non-ideal thermal displacement parameters
;
_vrf_PLAT990_o3p                 
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note 
RESPONSE: The solvent used to grow the crystal was DMF and n-Butanol, but the resulting 
electron density was uninterpretable. A region of disordered electron 
density, most probably disordered solvent molecules, occupying voids 
of ca 2747 \%A3 for an electron count of 830, was treated using the 
SQUEEZE routine in PLATON [Spek (2009). Acta Cryst. D65, 148-155]. 
Their formula mass and unit-cell characteristics were not taken into 
account during refinement.
;


# end Validation Reply Form


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.136 0.074 0.248 2747 830 ' '
_platon_squeeze_details          
;


     o3p.res created by SHELXL-2014/7 
  
TITL o3p in P-1 
CELL  0.71073  14.6119  19.5758  21.2217  101.622   95.405  109.496 
ZERR     1.00   0.0007   0.0009   0.0008    0.002    0.002    0.002 
LATT 1 
SFAC C  H  N  O  Pd 
UNIT 124  108  50  34  3 
MERG 2 
OMIT -3 50 
L.S. 8 
ACTA 
BOND $H 
FMAP 2 
PLAN 5 
SIZE     0.100   0.150   0.220 
CONF 
DELU 0.01 C51 C52 C53 C54 C55 C56 
DELU 0.01 C38 C39 C40 C41 C42 C43 
SIMU 0.01 C51 C52 C53 C54 C55 C56 
SIMU 0.01 C38 C39 C40 C41 C42 C43 
TEMP    23.00 
WGHT    0.080900 
EXTI    0.000644 
FVAR       0.98115 
MOLE 1 
C1    1    0.516891    0.495636    0.864622    11.00000    0.08314    0.05583 = 
         0.03659   -0.00079    0.00813    0.03152 
AFIX  43 
H1    2    0.522930    0.545427    0.878030    11.00000   -1.20000 
AFIX   0 
C2    1    0.514724    0.464534    0.799347    11.00000    0.07925    0.05174 = 
         0.04440    0.00534    0.00930    0.02680 
C3    1    0.510440    0.391817    0.781216    11.00000    0.10702    0.06808 = 
         0.03966    0.01084    0.01705    0.04548 
AFIX  43 
H3    2    0.512332    0.371137    0.738099    11.00000   -1.20000 
AFIX   0 
C4    1    0.503478    0.349928    0.825622    11.00000    0.07500    0.05494 = 
         0.04202   -0.00385    0.00360    0.03005 
C5    1    0.504939    0.383301    0.890045    11.00000    0.09449    0.04856 = 
         0.04729    0.00017    0.00618    0.03442 
AFIX  43 
H5    2    0.502104    0.356014    0.921444    11.00000   -1.20000 
AFIX   0 
C6    1    0.528115    0.575756    0.757780    11.00000    0.10441    0.05862 = 
         0.04217    0.01143    0.01013    0.02989 
C7    1    0.533947    0.665479    0.687448    11.00000    0.10860    0.04037 = 
         0.06460    0.00384    0.01136    0.01657 
C8    1    0.564752    0.730013    0.737765    11.00000    0.21643    0.04940 = 
         0.07275   -0.00072    0.00063    0.02703 
AFIX  43 
H8    2    0.571872    0.726741    0.780948    11.00000   -1.20000 
AFIX   0 
C9    1    0.584885    0.799017    0.724104    11.00000    0.28866    0.04624 = 
         0.09125    0.00212    0.03887    0.02544 
AFIX  43 
H9    2    0.603819    0.841952    0.758036    11.00000   -1.20000 
AFIX   0 
C10   1    0.577094    0.804227    0.661419    11.00000    0.24609    0.05766 = 
         0.11247    0.02126    0.04689    0.05112 
AFIX  43 
H10   2    0.593080    0.850726    0.651906    11.00000   -1.20000 
AFIX   0 
C11   1    0.545083    0.739593    0.611669    11.00000    0.16598    0.05308 = 
         0.07806    0.01098    0.03374    0.03486 
AFIX  43 
H11   2    0.539047    0.743112    0.568530    11.00000   -1.20000 
AFIX   0 
C12   1    0.522326    0.671397    0.624123    11.00000    0.09994    0.04367 = 
         0.05433    0.00744    0.01280    0.01505 
C13   1    0.403315    0.554697    0.552717    11.00000    0.08194    0.04838 = 
         0.06113    0.01424    0.02191    0.01523 
C14   1    0.300186    0.452550    0.457400    11.00000    0.06859    0.05675 = 
         0.05805    0.01713    0.01626    0.02066 
C15   1    0.280949    0.434473    0.389743    11.00000    0.09507    0.08289 = 
         0.05281    0.00773    0.01671    0.01455 
AFIX  43 
H15   2    0.324458    0.462166    0.366975    11.00000   -1.20000 
AFIX   0 
C16   1    0.198587    0.376337    0.356726    11.00000    0.10641    0.11877 = 
         0.05867    0.01666    0.00832    0.00121 
AFIX  43 
H16   2    0.186563    0.364058    0.311290    11.00000   -1.20000 
AFIX   0 
C17   1    0.134525    0.336483    0.388495    11.00000    0.10338    0.09073 = 
         0.06186    0.00743   -0.00549    0.00763 
AFIX  43 
H17   2    0.078075    0.297282    0.364897    11.00000   -1.20000 
AFIX   0 
C18   1    0.232398    0.409717    0.488264    11.00000    0.07378    0.05866 = 
         0.06116    0.00801    0.00248    0.02706 
AFIX  43 
H18   2    0.243279    0.420631    0.533669    11.00000   -1.20000 
AFIX   0 
C19   1    0.097842    0.157392    0.418186    11.00000    0.08994    0.09105 = 
         0.08903   -0.01356   -0.02655    0.02125 
AFIX  43 
H19   2    0.042238    0.152782    0.389949    11.00000   -1.20000 
AFIX   0 
C20   1    0.145936    0.110263    0.400804    11.00000    0.13241    0.09844 = 
         0.09972   -0.02135   -0.00386    0.06862 
AFIX  43 
H20   2    0.124173    0.074641    0.361003    11.00000   -1.20000 
AFIX   0 
C21   1    0.228758    0.115466    0.443162    11.00000    0.11252    0.05794 = 
         0.10214   -0.00398    0.01005    0.04355 
AFIX  43 
H21   2    0.262815    0.083474    0.432231    11.00000   -1.20000 
AFIX   0 
C22   1    0.258680    0.169655    0.501912    11.00000    0.07862    0.05033 = 
         0.06758    0.00109    0.01087    0.01926 
C23   1    0.204021    0.215940    0.514756    11.00000    0.08036    0.05660 = 
         0.06283    0.00534    0.00883    0.02556 
AFIX  43 
H23   2    0.223438    0.252469    0.553977    11.00000   -1.20000 
AFIX   0 
C24   1    0.374198    0.127780    0.558170    11.00000    0.06471    0.05481 = 
         0.07163   -0.00751    0.01077    0.01355 
C25   1    0.492353    0.106825    0.636105    11.00000    0.09037    0.05751 = 
         0.09004   -0.01859    0.01293    0.03712 
C26   1    0.521474    0.057732    0.592631    11.00000    0.09725    0.08935 = 
         0.10020   -0.01184    0.00673    0.05548 
AFIX  43 
H26   2    0.511494    0.055264    0.548169    11.00000   -1.20000 
AFIX   0 
C27   1    0.564516    0.013411    0.615279    11.00000    0.12482    0.10400 = 
         0.15227   -0.03384   -0.01294    0.07957 
AFIX  43 
H27   2    0.581176   -0.020610    0.585722    11.00000   -1.20000 
AFIX   0 
C28   1    0.583501    0.017889    0.679857    11.00000    0.20620    0.09761 = 
         0.17373   -0.01800   -0.02929    0.10740 
AFIX  43 
H28   2    0.613758   -0.012059    0.695020    11.00000   -1.20000 
AFIX   0 
C29   1    0.556071    0.069497    0.723998    11.00000    0.19768    0.10408 = 
         0.12415   -0.01776   -0.03761    0.09280 
AFIX  43 
H29   2    0.568750    0.072926    0.768525    11.00000   -1.20000 
AFIX   0 
C30   1    0.511586    0.114324    0.703084    11.00000    0.10235    0.05605 = 
         0.09234   -0.00385    0.00113    0.04484 
C31   1    0.512291    0.236487    0.756560    11.00000    0.08360    0.07380 = 
         0.05094    0.00306    0.00479    0.03330 
C32   1   -0.067055    0.375260    0.480889    11.00000    0.09941    0.11377 = 
         0.09469    0.02490    0.00010    0.05716 
AFIX  43 
H32   2   -0.080020    0.350716    0.436858    11.00000   -1.20000 
AFIX   0 
C33   1   -0.107797    0.427682    0.500874    11.00000    0.13766    0.14617 = 
         0.12599    0.04369   -0.01201    0.08618 
AFIX  43 
H33   2   -0.147172    0.439001    0.470629    11.00000   -1.20000 
AFIX   0 
C34   1   -0.090369    0.463254    0.565377    11.00000    0.15364    0.14530 = 
         0.11435    0.02890    0.01231    0.10321 
AFIX  43 
H34   2   -0.115505    0.500457    0.579300    11.00000   -1.20000 
AFIX   0 
C35   1   -0.036895    0.444210    0.608387    11.00000    0.12263    0.11543 = 
         0.08413    0.00756    0.02483    0.06577 
C36   1    0.007802    0.392527    0.587046    11.00000    0.10825    0.08877 = 
         0.08233    0.01814    0.02230    0.04547 
AFIX  43 
H36   2    0.048685    0.382097    0.617004    11.00000   -1.20000 
AFIX   0 
C37   1    0.013102    0.555325    0.706497    11.00000    0.26524    0.13232 = 
         0.12299    0.00395    0.01765    0.12937 
C38   1    0.074237    0.647248    0.813419    11.00000    0.35148    0.16309 = 
         0.20259   -0.03302   -0.02666    0.18781 
C39   1    0.075398    0.706119    0.790966    11.00000    0.37967    0.14402 = 
         0.22372   -0.02367   -0.02313    0.17020 
AFIX  43 
H39   2    0.054223    0.703125    0.747433    11.00000   -1.20000 
AFIX   0 
C40   1    0.111144    0.771800    0.838804    11.00000    0.42331    0.17134 = 
         0.23557   -0.02575   -0.03559    0.15727 
AFIX  43 
H40   2    0.132448    0.815857    0.825068    11.00000   -1.20000 
AFIX   0 
C41   1    0.119231    0.779520    0.911036    11.00000    0.42934    0.17564 = 
         0.23122   -0.03776   -0.05220    0.16993 
AFIX  43 
H41   2    0.130397    0.824289    0.941285    11.00000   -1.20000 
AFIX   0 
C42   1    0.108578    0.714607    0.927421    11.00000    0.41152    0.17843 = 
         0.21040   -0.04189   -0.05288    0.17591 
AFIX  43 
H42   2    0.114800    0.713739    0.971243    11.00000   -1.20000 
AFIX   0 
C43   1    0.088059    0.647778    0.878843    11.00000    0.37750    0.17546 = 
         0.19935   -0.03909   -0.03653    0.18466 
C44   1    0.154337    0.555113    0.921960    11.00000    0.11990    0.16691 = 
         0.11554   -0.02911    0.02644    0.00557 
C45   1    0.195551    0.460169    0.948395    11.00000    0.09810    0.16407 = 
         0.06613   -0.00178    0.01189    0.09774 
C46   1    0.150903    0.383426    0.936954    11.00000    0.07735    0.13258 = 
         0.09620    0.00918    0.01952    0.00186 
AFIX  43 
H46   2    0.082848    0.360587    0.924447    11.00000   -1.20000 
AFIX   0 
C47   1    0.208237    0.340845    0.944251    11.00000    0.10072    0.11327 = 
         0.08187    0.01837   -0.01226    0.02445 
C48   1    0.310590    0.380172    0.964498    11.00000    0.08524    0.09223 = 
         0.05506    0.01596   -0.00874    0.01103 
AFIX  43 
H48   2    0.351160    0.353395    0.970817    11.00000   -1.20000 
AFIX   0 
C49   1    0.299973    0.497125    0.967715    11.00000    0.09184    0.08283 = 
         0.05432   -0.00806   -0.00620    0.04427 
AFIX  43 
H49   2    0.329943    0.548697    0.974806    11.00000   -1.20000 
AFIX   0 
C50   1    0.074106    0.220732    0.914901    11.00000    0.11841    0.17749 = 
         0.11168    0.06642   -0.02023   -0.01191 
AFIX  66 
C51   1   -0.037326    0.091221    0.885856    11.00000    0.26771    0.20485 = 
         0.21499    0.12502   -0.09430   -0.13533 
C52   1   -0.065925    0.051218    0.932352    11.00000    0.29727    0.24245 = 
         0.23254    0.13987   -0.09919   -0.14674 
AFIX  43 
H52   2   -0.020610    0.057806    0.968979    11.00000   -1.20000 
AFIX  65 
C53   1   -0.162255    0.001366    0.924104    11.00000    0.30001    0.26119 = 
         0.24089    0.13276   -0.08652   -0.15890 
AFIX  43 
H53   2   -0.181389   -0.025399    0.955213    11.00000   -1.20000 
AFIX  65 
C54   1   -0.229985   -0.008481    0.869361    11.00000    0.28049    0.25633 = 
         0.23364    0.12419   -0.06561   -0.15398 
AFIX  43 
H54   2   -0.294435   -0.041835    0.863843    11.00000   -1.20000 
AFIX  65 
C55   1   -0.201386    0.031522    0.822865    11.00000    0.25974    0.22156 = 
         0.22215    0.12448   -0.06566   -0.14008 
AFIX  43 
H55   2   -0.246702    0.024933    0.786237    11.00000   -1.20000 
AFIX  65 
C56   1   -0.105057    0.081374    0.831112    11.00000    0.25811    0.19140 = 
         0.19840    0.12211   -0.08153   -0.13764 
AFIX   0 
C57   1   -0.107345    0.104896    0.720848    11.00000    0.10371    0.06615 = 
         0.14042    0.03815    0.03239    0.01290 
C58   1   -0.091295    0.156758    0.625145    11.00000    0.06682    0.05717 = 
         0.11839    0.01141    0.01089   -0.00111 
C59   1   -0.171750    0.102932    0.583550    11.00000    0.08365    0.09162 = 
         0.13605    0.04360    0.03094    0.01506 
AFIX  43 
H59   2   -0.218330    0.068203    0.599397    11.00000   -1.20000 
AFIX   0 
C60   1   -0.182746    0.100881    0.518426    11.00000    0.09054    0.08838 = 
         0.12912    0.01980    0.00906   -0.00723 
AFIX  43 
H60   2   -0.234899    0.062876    0.489237    11.00000   -1.20000 
AFIX   0 
C61   1   -0.117243    0.154543    0.496468    11.00000    0.08081    0.08424 = 
         0.09606    0.00688    0.00566    0.00472 
AFIX  43 
H61   2   -0.127796    0.154272    0.452498    11.00000   -1.20000 
AFIX   0 
C62   1   -0.028466    0.207079    0.598769    11.00000    0.06603    0.06053 = 
         0.11250    0.01338   -0.00431    0.01496 
AFIX  43 
H62   2    0.025968    0.244307    0.626675    11.00000   -1.20000 
AFIX   0 
N1    3    0.510421    0.454868    0.907691    11.00000    0.07005    0.06446 = 
         0.02366    0.00123    0.00414    0.03000 
N2    3    0.516482    0.502754    0.750297    11.00000    0.12573    0.05842 = 
         0.04092    0.00752    0.01979    0.04743 
AFIX  43 
H2    2    0.509396    0.477125    0.710960    11.00000   -1.20000 
AFIX   0 
N3    3    0.515152    0.593316    0.699079    11.00000    0.14078    0.04691 = 
         0.04609    0.00172    0.01121    0.02519 
AFIX  43 
H3A   2    0.492957    0.556222    0.665127    11.00000   -1.20000 
AFIX   0 
N4    3    0.495000    0.606981    0.570923    11.00000    0.08144    0.05262 = 
         0.06673    0.01160    0.02238    0.01848 
AFIX  43 
H4    2    0.539662    0.601072    0.549094    11.00000   -1.20000 
AFIX   0 
N5    3    0.385109    0.511277    0.489600    11.00000    0.07612    0.06558 = 
         0.04495    0.01014    0.01843    0.00961 
AFIX  43 
H5A   2    0.432448    0.522216    0.467804    11.00000   -1.20000 
AFIX   0 
N6    3    0.150550    0.352286    0.454267    11.00000    0.07505    0.06572 = 
         0.06715    0.01215    0.00808    0.02747 
N7    3    0.126936    0.210472    0.474395    11.00000    0.06884    0.06080 = 
         0.06916    0.00266    0.00245    0.01711 
N8    3    0.340298    0.180949    0.546974    11.00000    0.08458    0.04035 = 
         0.09003   -0.01054   -0.00252    0.02527 
AFIX  43 
H8A   2    0.372193    0.225933    0.569856    11.00000   -1.20000 
AFIX   0 
N9    3    0.446210    0.151784    0.611620    11.00000    0.10904    0.05671 = 
         0.08251   -0.00994    0.00261    0.03871 
AFIX  43 
H9A   2    0.465432    0.198071    0.632342    11.00000   -1.20000 
AFIX   0 
N10   3    0.483121    0.162012    0.749500    11.00000    0.12610    0.04637 = 
         0.08529    0.00149    0.01816    0.03020 
AFIX  43 
H10A  2    0.445000    0.142534    0.774752    11.00000   -1.20000 
AFIX   0 
N11   3    0.491446    0.274633    0.811240    11.00000    0.14181    0.05852 = 
         0.04879    0.00681    0.02300    0.04898 
AFIX  43 
H11A  2    0.468936    0.249931    0.839178    11.00000   -1.20000 
AFIX   0 
N12   3   -0.008455    0.358096    0.523326    11.00000    0.06996    0.07599 = 
         0.09958    0.02087    0.01638    0.02773 
N13   3   -0.013781    0.474816    0.676218    11.00000    0.17860    0.14624 = 
         0.14254    0.04059    0.03683    0.11320 
AFIX  43 
H13   2   -0.015350    0.445225    0.701391    11.00000   -1.20000 
AFIX   0 
N14   3    0.038684    0.572559    0.771398    11.00000    0.18999    0.16032 = 
         0.15586    0.01193    0.03166    0.11428 
AFIX  43 
H14   2    0.033576    0.536292    0.789610    11.00000   -1.20000 
AFIX   0 
N15   3    0.069365    0.578504    0.900727    11.00000    0.11085    0.20991 = 
         0.14142   -0.03707   -0.01493    0.09382 
AFIX  43 
H15A  2    0.009897    0.550982    0.901530    11.00000   -1.20000 
AFIX   0 
N16   3    0.135051    0.500102    0.941481    11.00000    0.13499    0.15098 = 
         0.14028   -0.00225    0.04232    0.04621 
AFIX  43 
H16A  2    0.077944    0.483647    0.952322    11.00000   -1.20000 
AFIX   0 
N17   3    0.351566    0.454758    0.974974    11.00000    0.07767    0.06324 = 
         0.04011    0.00110    0.00077    0.02078 
N18   3    0.172325    0.265269    0.930748    11.00000    0.12776    0.08326 = 
         0.15576    0.03152   -0.04405   -0.04219 
AFIX  43 
H18A  2    0.214312    0.243323    0.932193    11.00000   -1.20000 
AFIX   0 
N19   3    0.059076    0.145563    0.896293    11.00000    0.20860    0.11939 = 
         0.21167    0.08291   -0.06236   -0.03549 
AFIX  43 
H19A  2    0.108345    0.131611    0.891003    11.00000   -1.20000 
AFIX   0 
N20   3   -0.080983    0.129066    0.787837    11.00000    0.12473    0.10624 = 
         0.12844    0.03419    0.00751   -0.01374 
AFIX  43 
H20A  2   -0.047941    0.175859    0.804544    11.00000   -1.20000 
AFIX   0 
N21   3   -0.077617    0.162981    0.691700    11.00000    0.11367    0.07008 = 
         0.10145    0.01340    0.00607    0.00130 
AFIX  43 
H21A  2   -0.047919    0.207087    0.716874    11.00000   -1.20000 
AFIX   0 
N22   3   -0.039390    0.206854    0.535422    11.00000    0.06942    0.06300 = 
         0.09911    0.00651    0.00011    0.01103 
N23   3    0.677572    0.854922    0.112550    11.00000    0.18443    0.23877 = 
         0.19030    0.01130   -0.03787    0.01744 
N24   3    0.994579    0.647967    0.230258    11.00000    0.16769    0.07738 = 
         0.12239    0.01451    0.00244    0.02687 
O1    4    0.547862    0.619353    0.809341    11.00000    0.22471    0.06775 = 
         0.04942    0.00181   -0.00393    0.04804 
O2    4    0.340854    0.545549    0.588282    11.00000    0.08832    0.07601 = 
         0.08024    0.00343    0.03358    0.01461 
O3    4    0.344399    0.064471    0.524338    11.00000    0.09185    0.05195 = 
         0.12152   -0.01826   -0.01982    0.02205 
O4    4    0.556089    0.268361    0.718222    11.00000    0.10843    0.06042 = 
         0.07463   -0.00668    0.02377    0.03494 
O5    4    0.017301    0.600609    0.674587    11.00000    0.26528    0.13907 = 
         0.17753    0.02983   -0.00919    0.10014 
O6    4    0.230386    0.593725    0.912680    11.00000    0.19396    0.21036 = 
         0.22115    0.07556    0.02389    0.13459 
O7    4    0.008209    0.241937    0.915490    11.00000    0.11129    0.20681 = 
         0.19019    0.08785   -0.02218   -0.04267 
O8    4   -0.149538    0.042779    0.692020    11.00000    0.19220    0.06002 = 
         0.15159    0.02326    0.02254    0.00901 
O9    4    0.605038    0.872042    0.131795    11.00000    0.36511    0.32634 = 
         0.22580    0.16373    0.13265    0.11473 
O10   4    0.745935    0.892024    0.086517    11.00000    0.21843    0.27386 = 
         0.41117    0.12431    0.11339    0.00375 
O11   4    0.662261    0.784630    0.110958    11.00000    0.24830    0.14283 = 
         0.21924    0.03816    0.07457    0.04019 
O12   4    0.989429    0.695482    0.204556    11.00000    0.36471    0.09283 = 
         0.14476    0.03024   -0.04456    0.02005 
O13   4    0.971581    0.583688    0.200613    11.00000    0.32284    0.10206 = 
         0.15221    0.00133   -0.04117    0.06430 
O14   4    1.015801    0.664723    0.286486    11.00000    0.26892    0.14066 = 
         0.10349    0.01892    0.00641    0.07929 
PD1   5    0.500000    0.500000    1.000000    10.50000    0.07351    0.05404 = 
         0.03110   -0.00171    0.00002    0.02453 
PD2   5    0.057075    0.282717    0.497903    11.00000    0.06973    0.05995 = 
         0.08164    0.00917    0.00579    0.01489 
MOLE 2 
N25   3    0.564974    0.623506    0.410258    11.00000    0.10037    0.05759 = 
         0.04594    0.01456    0.01507    0.01784 
O15   4    0.582559    0.661415    0.370551    11.00000    0.13331    0.07510 = 
         0.05440    0.01761    0.01304    0.01125 
O16   4    0.514369    0.555681    0.392195    11.00000    0.12721    0.04007 = 
         0.06179   -0.00015    0.01768    0.01226 
O17   4    0.596075    0.654053    0.468378    11.00000    0.11899    0.08016 = 
         0.04425    0.01015    0.01365    0.00055 
HKLF    4 
  
REM  o3p in P-1 
REM R1 =  0.0537 for    7328 Fo > 4sig(Fo)  and  0.0878 for all   12422 data 
REM    941 parameters refined using     96 restraints 
  
END 
  
WGHT      0.0809      0.0000 
  
REM Highest difference peak  0.425,  deepest hole -0.312,  1-sigma level  0.063 
Q1    1   0.5146  0.4752  1.0061  11.00000  0.05    0.42 
Q2    1  -0.1023  0.5469  0.6822  11.00000  0.05    0.40 
Q3    1  -0.0800  0.4937  0.7134  11.00000  0.05    0.37 
Q4    1  -0.0447  0.1085  0.8911  11.00000  0.05    0.36 
Q5    1   0.0443  0.5091  0.9214  11.00000  0.05    0.31 
;


####################################################################### 
# 
# 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_p3p
_database_code_depnum_ccdc_archive 'CCDC 2167196'
loop_
_audit_author_name
_audit_author_address
'V. RAMKUMAR'
;Department of chemistry, IIT Madras
India
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H66 N24 O16 Pd1.50 S2'
_chemical_formula_weight         1675.14

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                   13.5383(10)
_cell_length_b                   19.9005(15)
_cell_length_c                   21.4915(16)
_cell_angle_alpha                84.364(3)
_cell_angle_beta                 78.149(3)
_cell_angle_gamma                87.554(3)
_cell_volume                     5637.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2924
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      18.98

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.987
_exptl_crystal_F_000             1718
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.333
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_process_details   '(SADABS Bruker,2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34117
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.349
_diffrn_reflns_theta_max         19.044
_diffrn_reflns_theta_full        19.044
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             9027
_reflns_number_gt                5570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0946P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9027
_refine_ls_number_parameters     992
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1505
_refine_ls_wR_factor_gt          0.1403
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.897
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4305(8) 0.5499(5) 0.6189(4) 0.090(3) Uani 1 1 d . . . . .
H1 H 0.4370 0.5071 0.6042 0.108 Uiso 1 1 calc R U . . .
C2 C 0.3496(9) 0.5914(7) 0.6098(4) 0.106(3) Uani 1 1 d . . . . .
H1N H 0.3010 0.5753 0.5904 0.128 Uiso 1 1 calc R U . . .
C3 C 0.3388(7) 0.6536(5) 0.6277(4) 0.094(3) Uani 1 1 d . . . . .
H3 H 0.2850 0.6812 0.6193 0.113 Uiso 1 1 calc R U . . .
C4 C 0.4090(8) 0.6772(5) 0.6590(4) 0.082(3) Uani 1 1 d . . . . .
C5 C 0.4899(7) 0.6318(6) 0.6676(4) 0.081(2) Uani 1 1 d . . . . .
H5 H 0.5387 0.6462 0.6878 0.097 Uiso 1 1 calc R U . . .
C6 C 0.4520(10) 0.7681(6) 0.7178(6) 0.120(4) Uani 1 1 d . . . . .
C7 C 0.4620(10) 0.8723(6) 0.7640(6) 0.141(5) Uani 1 1 d . . . . .
C8 C 0.4004(10) 0.9222(8) 0.7914(6) 0.179(5) Uani 1 1 d . . . . .
H8 H 0.3353 0.9279 0.7838 0.215 Uiso 1 1 calc R U . . .
C9 C 0.4340(12) 0.9658(6) 0.8318(6) 0.173(5) Uani 1 1 d . . . . .
H9 H 0.3923 1.0012 0.8477 0.208 Uiso 1 1 calc R U . . .
C10 C 0.5260(8) 0.9558(6) 0.8467(6) 0.119(4) Uani 1 1 d . . . . .
C11 C 0.5801(10) 0.9026(6) 0.8262(6) 0.172(6) Uani 1 1 d . . . . .
H3N H 0.6431 0.8930 0.8363 0.206 Uiso 1 1 calc R U . . .
C12 C 0.5411(9) 0.8616(6) 0.7897(7) 0.171(6) Uani 1 1 d . . . . .
H5N H 0.5758 0.8208 0.7824 0.205 Uiso 1 1 calc R U . . .
C13 C 0.6306(10) 0.9965(6) 0.9164(6) 0.124(4) Uani 1 1 d . . . . .
C14 C 0.6986(8) 1.0621(5) 0.9890(4) 0.082(3) Uani 1 1 d . . . . .
C15 C 0.6798(7) 1.1155(5) 1.0254(4) 0.101(3) Uani 1 1 d . . . . .
H15 H 0.6193 1.1401 1.0284 0.121 Uiso 1 1 calc R U . . .
C16 C 0.7531(9) 1.1327(5) 1.0580(4) 0.090(3) Uani 1 1 d . . . . .
C17 C 0.8437(7) 1.0959(5) 1.0532(4) 0.082(3) Uani 1 1 d . . . . .
H7N H 0.8922 1.1083 1.0746 0.098 Uiso 1 1 calc R U . . .
C18 C 0.7897(8) 1.0258(4) 0.9872(3) 0.073(2) Uani 1 1 d . . . . .
H18 H 0.8014 0.9882 0.9640 0.087 Uiso 1 1 calc R U . . .
C19 C 1.0019(6) 0.9512(4) 1.1336(4) 0.078(2) Uani 1 1 d . . . . .
H19 H 1.0225 0.9949 1.1355 0.094 Uiso 1 1 calc R U . . .
C20 C 0.9996(7) 0.9042(5) 1.1854(4) 0.085(3) Uani 1 1 d . . . . .
C21 C 0.9708(7) 0.8390(4) 1.1814(4) 0.092(3) Uani 1 1 d . . . . .
H9N H 0.9695 0.8066 1.2159 0.111 Uiso 1 1 calc R U . . .
C22 C 0.9446(7) 0.8223(5) 1.1275(5) 0.088(3) Uani 1 1 d . . . . .
C23 C 0.9448(6) 0.8713(5) 1.0763(4) 0.076(2) Uani 1 1 d . . . . .
H23 H 0.9247 0.8607 1.0396 0.091 Uiso 1 1 calc R U . . .
C24 C 0.8734(8) 0.7273(6) 1.0846(5) 0.098(3) Uani 1 1 d . . . . .
C25 C 0.8022(8) 0.6228(5) 1.0640(5) 0.107(3) Uani 1 1 d . . . . .
C26 C 0.7798(8) 0.5598(6) 1.0909(4) 0.114(3) Uani 1 1 d . . . . .
H26 H 0.7987 0.5449 1.1292 0.136 Uiso 1 1 calc R U . . .
C27 C 0.7276(8) 0.5161(5) 1.0611(5) 0.118(4) Uani 1 1 d . . . . .
H27 H 0.7140 0.4723 1.0794 0.141 Uiso 1 1 calc R U . . .
C28 C 0.6978(8) 0.5378(5) 1.0065(5) 0.100(3) Uani 1 1 d . . . . .
C29 C 0.7213(10) 0.6003(5) 0.9804(5) 0.168(6) Uani 1 1 d . . . . .
H29 H 0.7005 0.6154 0.9427 0.201 Uiso 1 1 calc R U . . .
C30 C 0.7753(10) 0.6439(5) 1.0069(5) 0.178(6) Uani 1 1 d . . . . .
H30 H 0.7928 0.6863 0.9864 0.213 Uiso 1 1 calc R U . . .
C31 C 0.6243(9) 0.5003(6) 0.9196(5) 0.111(4) Uani 1 1 d . . . . .
C32 C 0.5422(7) 0.4426(5) 0.8482(5) 0.096(3) Uani 1 1 d . . . . .
C33 C 0.4684(7) 0.3915(5) 0.8509(4) 0.121(4) Uani 1 1 d . . . . .
H33 H 0.4396 0.3660 0.8884 0.146 Uiso 1 1 calc R U . . .
C34 C 0.4438(7) 0.3841(6) 0.7905(5) 0.122(4) Uani 1 1 d . . . . .
H34 H 0.3964 0.3526 0.7877 0.146 Uiso 1 1 calc R U . . .
C35 C 0.4887(8) 0.4221(5) 0.7371(4) 0.098(3) Uani 1 1 d . . . . .
H35 H 0.4694 0.4169 0.6988 0.118 Uiso 1 1 calc R U . . .
C36 C 0.5821(6) 0.4783(4) 0.7910(5) 0.090(3) Uani 1 1 d . . . . .
H36 H 0.6276 0.5123 0.7901 0.108 Uiso 1 1 calc R U . . .
C37 C 0.8296(8) 0.4797(5) 0.6772(4) 0.086(3) Uani 1 1 d . . . . .
H37 H 0.8297 0.5240 0.6874 0.104 Uiso 1 1 calc R U . . .
C38 C 0.9128(8) 0.4368(5) 0.6808(4) 0.084(3) Uani 1 1 d . . . . .
C39 C 0.9133(8) 0.3702(5) 0.6663(4) 0.108(3) Uani 1 1 d . . . . .
H39 H 0.9672 0.3402 0.6691 0.130 Uiso 1 1 calc R U . . .
C40 C 0.8279(9) 0.3522(5) 0.6476(5) 0.127(4) Uani 1 1 d . . . . .
H40 H 0.8256 0.3086 0.6359 0.153 Uiso 1 1 calc R U . . .
C41 C 0.7452(8) 0.3945(6) 0.6450(4) 0.102(3) Uani 1 1 d . . . . .
H41 H 0.6879 0.3795 0.6335 0.122 Uiso 1 1 calc R U . . .
C42 C 1.0220(10) 0.5217(6) 0.7109(6) 0.128(4) Uani 1 1 d . . . . .
C43 C 1.1521(9) 0.5771(6) 0.7523(5) 0.116(3) Uani 1 1 d . . . . .
C44 C 1.1009(10) 0.6351(7) 0.7627(7) 0.209(8) Uani 1 1 d . . . . .
H44 H 1.0367 0.6407 0.7534 0.251 Uiso 1 1 calc R U . . .
C45 C 1.1421(10) 0.6882(6) 0.7876(7) 0.200(6) Uani 1 1 d . . . . .
H45 H 1.1142 0.7316 0.7843 0.240 Uiso 1 1 calc R U . . .
C46 C 1.2246(9) 0.6758(5) 0.8172(6) 0.140(5) Uani 1 1 d . . . . .
C47 C 1.2774(7) 0.6178(6) 0.8059(4) 0.103(3) Uani 1 1 d . . . . .
H47 H 1.3384 0.6105 0.8192 0.123 Uiso 1 1 calc R U . . .
C48 C 1.2413(8) 0.5672(4) 0.7737(4) 0.091(3) Uani 1 1 d . . . . .
H48 H 1.2784 0.5271 0.7672 0.109 Uiso 1 1 calc R U . . .
C49 C 1.2197(11) 0.7802(6) 0.8723(6) 0.136(4) Uani 1 1 d . . . . .
C50 C 0.6982(7) 0.5333(5) 0.5183(5) 0.115(4) Uani 1 1 d . . . . .
H50 H 0.6715 0.4908 0.5193 0.138 Uiso 1 1 calc R U . . .
C51 C 0.7439(8) 0.5655(5) 0.4595(5) 0.120(4) Uani 1 1 d . . . . .
H51 H 0.7524 0.5438 0.4222 0.144 Uiso 1 1 calc R U . . .
C52 C 0.7759(7) 0.6304(5) 0.4583(4) 0.106(3) Uani 1 1 d . . . . .
H52 H 0.8023 0.6546 0.4196 0.127 Uiso 1 1 calc R U . . .
C53 C 0.7685(6) 0.6596(5) 0.5154(4) 0.081(3) Uani 1 1 d . . . . .
C54 C 0.7250(6) 0.6234(4) 0.5714(4) 0.071(2) Uani 1 1 d . . . . .
H54 H 0.7188 0.6431 0.6095 0.085 Uiso 1 1 calc R U . . .
C55 C 0.7937(8) 0.7633(5) 0.5635(6) 0.097(3) Uani 1 1 d . . . . .
C56 C 0.8619(8) 0.8736(5) 0.5792(4) 0.103(3) Uani 1 1 d . . . . .
C57 C 0.9116(12) 0.9277(6) 0.5542(5) 0.194(7) Uani 1 1 d . . . . .
H57 H 0.9328 0.9329 0.5101 0.232 Uiso 1 1 calc R U . . .
C58 C 0.9346(11) 0.9770(5) 0.5881(5) 0.189(7) Uani 1 1 d . . . . .
H58 H 0.9728 1.0133 0.5673 0.226 Uiso 1 1 calc R U . . .
C59 C 0.9032(9) 0.9732(5) 0.6494(5) 0.105(3) Uani 1 1 d . . . . .
C60 C 0.8455(11) 0.9219(7) 0.6753(5) 0.166(6) Uani 1 1 d . . . . .
H60 H 0.8193 0.9194 0.7189 0.199 Uiso 1 1 calc R U . . .
C61 C 0.8222(9) 0.8726(5) 0.6419(6) 0.140(4) Uani 1 1 d . . . . .
H61 H 0.7791 0.8384 0.6622 0.168 Uiso 1 1 calc R U . . .
C62 C 0.9445(9) 1.0218(6) 0.7432(5) 0.112(4) Uani 1 1 d . . . . .
C63 C 0.6738(14) 0.6969(7) 0.8241(6) 0.271(11) Uani 1 1 d . . . . .
H63A H 0.6072 0.7026 0.8150 0.406 Uiso 1 1 calc R U . . .
H63B H 0.7020 0.7404 0.8238 0.406 Uiso 1 1 calc R U . . .
H63C H 0.6701 0.6726 0.8653 0.406 Uiso 1 1 calc R U . . .
C64 C 0.8392(10) 0.7027(7) 0.7444(10) 0.298(11) Uani 1 1 d . . . . .
H64A H 0.8160 0.7487 0.7385 0.446 Uiso 1 1 calc R U . . .
H64B H 0.8758 0.6889 0.7044 0.446 Uiso 1 1 calc R U . . .
H64C H 0.8828 0.6992 0.7747 0.446 Uiso 1 1 calc R U . . .
C65 C 0.4380(13) 0.2945(7) 0.6154(7) 0.307(12) Uani 1 1 d . . . . .
H65A H 0.3997 0.3239 0.6449 0.461 Uiso 1 1 calc R U . . .
H65B H 0.4798 0.2644 0.6372 0.461 Uiso 1 1 calc R U . . .
H65C H 0.3928 0.2688 0.5987 0.461 Uiso 1 1 calc R U . . .
C66 C 0.6125(12) 0.2866(8) 0.5485(10) 0.316(12) Uani 1 1 d . . . . .
H66A H 0.6677 0.3041 0.5162 0.474 Uiso 1 1 calc R U . . .
H66B H 0.5930 0.2442 0.5376 0.474 Uiso 1 1 calc R U . . .
H66C H 0.6332 0.2802 0.5889 0.474 Uiso 1 1 calc R U . . .
N1 N 0.4998(5) 0.5708(4) 0.6488(3) 0.0722(19) Uani 1 1 d . . . . .
N2 N 0.3947(6) 0.7420(4) 0.6784(4) 0.126(3) Uani 1 1 d . . . . .
H2N H 0.3485 0.7675 0.6657 0.151 Uiso 1 1 calc R U . . .
N3 N 0.4216(7) 0.8314(5) 0.7260(4) 0.159(4) Uani 1 1 d . . . . .
H3A H 0.3749 0.8484 0.7072 0.190 Uiso 1 1 calc R U . . .
N4 N 0.5499(7) 0.9997(4) 0.8879(4) 0.142(4) Uani 1 1 d . . . . .
H4 H 0.5080 1.0329 0.8963 0.170 Uiso 1 1 calc R U . . .
N5 N 0.6257(6) 1.0469(4) 0.9555(4) 0.121(3) Uani 1 1 d . . . . .
H5A H 0.5718 1.0720 0.9601 0.145 Uiso 1 1 calc R U . . .
N6 N 0.7257(6) 1.1913(4) 1.0905(4) 0.113(3) Uani 1 1 d . . . . .
H6 H 0.6691 1.2109 1.0866 0.136 Uiso 1 1 calc R U . . .
N7 N 0.8619(5) 1.0429(3) 1.0181(3) 0.0699(19) Uani 1 1 d . . . . .
N8 N 0.9748(5) 0.9347(3) 1.0807(3) 0.0702(18) Uani 1 1 d . . . . .
N9 N 1.0292(6) 0.9173(4) 1.2414(3) 0.113(3) Uani 1 1 d . . . . .
H9A H 1.0312 0.8834 1.2693 0.135 Uiso 1 1 calc R U . . .
N10 N 0.9165(7) 0.7560(4) 1.1265(3) 0.129(3) Uani 1 1 d . . . . .
H10 H 0.9287 0.7288 1.1578 0.155 Uiso 1 1 calc R U . . .
N11 N 0.8562(6) 0.6609(4) 1.0965(3) 0.120(3) Uani 1 1 d . . . . .
H4N H 0.8805 0.6398 1.1270 0.144 Uiso 1 1 calc R U . . .
N12 N 0.6436(5) 0.4909(3) 0.9801(4) 0.105(2) Uani 1 1 d . . . . .
H6N H 0.6220 0.4548 1.0035 0.125 Uiso 1 1 calc R U . . .
N13 N 0.5662(6) 0.4476(4) 0.9091(3) 0.110(3) Uani 1 1 d . . . . .
H13 H 0.5445 0.4177 0.9400 0.133 Uiso 1 1 calc R U . . .
N14 N 0.5570(5) 0.4651(3) 0.7376(3) 0.078(2) Uani 1 1 d . . . . .
N15 N 0.7502(5) 0.4566(4) 0.6592(3) 0.076(2) Uani 1 1 d . . . . .
N16 N 1.0011(5) 0.4566(4) 0.6989(3) 0.105(2) Uani 1 1 d . . . . .
H16 H 1.0462 0.4256 0.7030 0.125 Uiso 1 1 calc R U . . .
N17 N 1.1176(6) 0.5215(4) 0.7286(4) 0.138(3) Uani 1 1 d . . . . .
H8N H 1.1556 0.4858 0.7246 0.166 Uiso 1 1 calc R U . . .
N18 N 1.2664(6) 0.7200(4) 0.8512(4) 0.134(3) Uani 1 1 d . . . . .
H18A H 1.3247 0.7095 0.8597 0.161 Uiso 1 1 calc R U . . .
N19 N 0.6912(4) 0.5609(4) 0.5730(3) 0.0736(19) Uani 1 1 d . . . . .
N20 N 0.8024(5) 0.7241(4) 0.5105(3) 0.099(2) Uani 1 1 d . . . . .
H20 H 0.8305 0.7420 0.4734 0.118 Uiso 1 1 calc R U . . .
N21 N 0.8429(6) 0.8221(4) 0.5413(3) 0.108(3) Uani 1 1 d . . . . .
H10N H 0.8645 0.8288 0.5007 0.130 Uiso 1 1 calc R U . . .
N22 N 0.9285(6) 1.0268(4) 0.6809(3) 0.125(3) Uani 1 1 d . . . . .
H22 H 0.9347 1.0659 0.6599 0.151 Uiso 1 1 calc R U . . .
N24 N 0.9960(7) 0.8040(5) 0.3836(5) 0.119(3) Uani 1 1 d . . . . .
N25 N 0.4438(7) 0.6804(6) 0.9533(4) 0.108(3) Uani 1 1 d . . . . .
O1 O 0.5081(7) 0.7352(4) 0.7448(4) 0.158(4) Uani 1 1 d . . . . .
O2 O 0.6996(7) 0.9579(4) 0.9041(4) 0.157(3) Uani 1 1 d . . . . .
O3 O 0.8524(6) 0.7628(3) 1.0398(4) 0.131(3) Uani 1 1 d . . . . .
O4 O 0.6557(8) 0.5435(4) 0.8817(4) 0.186(5) Uani 1 1 d . . . . .
O5 O 0.9673(7) 0.5691(4) 0.7054(5) 0.165(4) Uani 1 1 d . . . . .
O6 O 1.1412(8) 0.8049(4) 0.8602(5) 0.185(4) Uani 1 1 d . . . . .
O7 O 0.7515(7) 0.7481(4) 0.6144(3) 0.162(4) Uani 1 1 d . . . . .
O8 O 0.9331(7) 0.9722(4) 0.7791(3) 0.149(3) Uani 1 1 d . . . . .
O12 O 0.9718(7) 0.7524(4) 0.4147(4) 0.185(4) Uani 1 1 d . . . . .
O13 O 1.0495(6) 0.8049(3) 0.3292(3) 0.129(2) Uani 1 1 d . . . . .
O14 O 0.9752(6) 0.8596(4) 0.4082(3) 0.143(3) Uani 1 1 d . . . . .
O15 O 0.3876(5) 0.6389(4) 0.9397(3) 0.132(3) Uani 1 1 d . . . . .
O16 O 0.4479(5) 0.7392(4) 0.9321(4) 0.140(3) Uani 1 1 d . . . . .
O17 O 0.4943(7) 0.6607(4) 0.9933(4) 0.161(3) Uani 1 1 d . . . . .
O19 O 0.7006(5) 0.6140(3) 0.7271(3) 0.131(2) Uani 1 1 d . . . . .
O20 O 0.5436(5) 0.4017(3) 0.5817(3) 0.113(2) Uani 1 1 d . . . . .
Pd1 Pd 0.62399(5) 0.51327(3) 0.65653(3) 0.0723(3) Uani 1 1 d . . . . .
Pd2 Pd 1.0000 1.0000 1.0000 0.0647(3) Uani 1 2 d S . P . .
S1 S 0.7444(6) 0.6551(5) 0.7705(3) 0.415(6) Uani 1 1 d . . . . .
S2 S 0.5130(3) 0.3422(2) 0.55360(18) 0.1758(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.343(10) . ?
C1 C2 1.378(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.325(11) . ?
C2 H1N 0.9300 . ?
C3 C4 1.393(11) . ?
C3 H3 0.9300 . ?
C4 N2 1.388(11) . ?
C4 C5 1.420(11) . ?
C5 N1 1.310(9) . ?
C5 H5 0.9300 . ?
C6 O1 1.186(12) . ?
C6 N3 1.327(12) . ?
C6 N2 1.407(12) . ?
C7 C12 1.302(12) . ?
C7 C8 1.368(14) . ?
C7 N3 1.407(13) . ?
C8 C9 1.434(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.350(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.320(12) . ?
C10 N4 1.395(12) . ?
C11 C12 1.376(12) . ?
C11 H3N 0.9300 . ?
C12 H5N 0.9300 . ?
C13 O2 1.188(10) . ?
C13 N4 1.355(12) . ?
C13 N5 1.361(12) . ?
C14 C15 1.367(10) . ?
C14 N5 1.395(10) . ?
C14 C18 1.397(10) . ?
C15 C16 1.397(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(11) . ?
C16 N6 1.415(11) . ?
C17 N7 1.342(9) . ?
C17 H7N 0.9300 . ?
C18 N7 1.361(9) . ?
C18 H18 0.9300 . ?
C19 N8 1.340(8) . ?
C19 C20 1.378(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(10) . ?
C20 N9 1.395(9) . ?
C21 C22 1.354(10) . ?
C21 H9N 0.9300 . ?
C22 N10 1.392(10) . ?
C22 C23 1.397(10) . ?
C23 N8 1.359(8) . ?
C23 H23 0.9300 . ?
C24 O3 1.212(9) . ?
C24 N11 1.341(11) . ?
C24 N10 1.349(10) . ?
C25 C26 1.348(11) . ?
C25 C30 1.373(12) . ?
C25 N11 1.400(10) . ?
C26 C27 1.419(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.345(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.337(11) . ?
C28 N12 1.439(10) . ?
C29 C30 1.389(12) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O4 1.153(10) . ?
C31 N12 1.371(11) . ?
C31 N13 1.400(11) . ?
C32 C36 1.378(10) . ?
C32 N13 1.424(10) . ?
C32 C33 1.445(11) . ?
C33 C34 1.428(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.356(11) . ?
C34 H34 0.9300 . ?
C35 N14 1.290(9) . ?
C35 H35 0.9300 . ?
C36 N14 1.315(9) . ?
C36 H36 0.9300 . ?
C37 N15 1.327(9) . ?
C37 C38 1.394(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.390(11) . ?
C38 N16 1.414(10) . ?
C39 C40 1.372(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.379(11) . ?
C40 H40 0.9300 . ?
C41 N15 1.310(9) . ?
C41 H41 0.9300 . ?
C42 O5 1.186(12) . ?
C42 N16 1.398(11) . ?
C42 N17 1.421(13) . ?
C43 C44 1.334(12) . ?
C43 C48 1.378(11) . ?
C43 N17 1.398(11) . ?
C44 C45 1.415(14) . ?
C44 H44 0.9300 . ?
C45 C46 1.396(14) . ?
C45 H45 0.9300 . ?
C46 C47 1.348(12) . ?
C46 N18 1.403(11) . ?
C47 C48 1.431(10) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 O6 1.218(12) . ?
C49 N6 1.370(12) 2_777 ?
C49 N18 1.401(12) . ?
C50 N19 1.332(9) . ?
C50 C51 1.395(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.376(11) . ?
C51 H51 0.9300 . ?
C52 C53 1.393(10) . ?
C52 H52 0.9300 . ?
C53 N20 1.368(9) . ?
C53 C54 1.374(9) . ?
C54 N19 1.338(8) . ?
C54 H54 0.9300 . ?
C55 O7 1.143(9) . ?
C55 N21 1.366(10) . ?
C55 N20 1.424(10) . ?
C56 C57 1.304(11) . ?
C56 C61 1.344(11) . ?
C56 N21 1.433(10) . ?
C57 C58 1.360(12) . ?
C57 H57 0.9300 . ?
C58 C59 1.294(11) . ?
C58 H58 0.9300 . ?
C59 C60 1.320(12) . ?
C59 N22 1.408(10) . ?
C60 C61 1.353(12) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 O8 1.187(9) . ?
C62 N9 1.367(10) 2_777 ?
C62 N22 1.392(10) . ?
C63 S1 1.613(13) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 S1 1.601(13) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 S2 1.726(12) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 S2 1.700(15) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
N1 Pd1 2.020(7) . ?
N2 H2N 0.8600 . ?
N3 H3A 0.8600 . ?
N4 H4 0.8600 . ?
N5 H5A 0.8600 . ?
N6 C49 1.370(12) 2_777 ?
N6 H6 0.8600 . ?
N7 Pd2 2.002(7) . ?
N8 Pd2 2.040(6) . ?
N9 C62 1.368(10) 2_777 ?
N9 H9A 0.8600 . ?
N10 H10 0.8600 . ?
N11 H4N 0.8600 . ?
N12 H6N 0.8600 . ?
N13 H13 0.8600 . ?
N14 Pd1 1.968(7) . ?
N15 Pd1 2.014(7) . ?
N16 H16 0.8600 . ?
N17 H8N 0.8600 . ?
N18 H18A 0.8600 . ?
N19 Pd1 2.004(6) . ?
N20 H20 0.8600 . ?
N21 H10N 0.8600 . ?
N22 H22 0.8600 . ?
N24 O12 1.189(9) . ?
N24 O13 1.241(8) . ?
N24 O14 1.269(9) . ?
N25 O16 1.212(9) . ?
N25 O17 1.230(10) . ?
N25 O15 1.241(10) . ?
O19 S1 1.519(8) . ?
O20 S2 1.491(6) . ?
Pd2 N7 2.002(7) 2_777 ?
Pd2 N8 2.040(6) 2_777 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 120.3(8) . . ?
N1 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C3 C2 C1 122.2(10) . . ?
C3 C2 H1N 118.9 . . ?
C1 C2 H1N 118.9 . . ?
C2 C3 C4 119.3(9) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
N2 C4 C3 118.1(10) . . ?
N2 C4 C5 126.0(9) . . ?
C3 C4 C5 115.9(8) . . ?
N1 C5 C4 123.8(7) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
O1 C6 N3 126.9(10) . . ?
O1 C6 N2 124.1(10) . . ?
N3 C6 N2 108.4(12) . . ?
C12 C7 C8 111.5(10) . . ?
C12 C7 N3 129.4(10) . . ?
C8 C7 N3 117.2(11) . . ?
C7 C8 C9 121.4(12) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 120.2(12) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 117.8(10) . . ?
C11 C10 N4 126.3(10) . . ?
C9 C10 N4 115.6(11) . . ?
C10 C11 C12 118.5(11) . . ?
C10 C11 H3N 120.7 . . ?
C12 C11 H3N 120.7 . . ?
C7 C12 C11 128.5(11) . . ?
C7 C12 H5N 115.7 . . ?
C11 C12 H5N 115.7 . . ?
O2 C13 N4 123.2(10) . . ?
O2 C13 N5 125.5(11) . . ?
N4 C13 N5 111.0(11) . . ?
C15 C14 N5 118.0(9) . . ?
C15 C14 C18 118.4(8) . . ?
N5 C14 C18 123.7(8) . . ?
C14 C15 C16 118.9(9) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 120.3(8) . . ?
C17 C16 N6 127.0(8) . . ?
C15 C16 N6 112.5(10) . . ?
N7 C17 C16 120.9(7) . . ?
N7 C17 H7N 119.5 . . ?
C16 C17 H7N 119.5 . . ?
N7 C18 C14 122.9(7) . . ?
N7 C18 H18 118.5 . . ?
C14 C18 H18 118.5 . . ?
N8 C19 C20 120.6(7) . . ?
N8 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 119.0(7) . . ?
C19 C20 N9 123.8(8) . . ?
C21 C20 N9 117.1(8) . . ?
C22 C21 C20 120.1(8) . . ?
C22 C21 H9N 119.9 . . ?
C20 C21 H9N 119.9 . . ?
C21 C22 N10 117.4(9) . . ?
C21 C22 C23 119.9(7) . . ?
N10 C22 C23 122.8(8) . . ?
N8 C23 C22 119.1(7) . . ?
N8 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
O3 C24 N11 124.8(9) . . ?
O3 C24 N10 118.4(10) . . ?
N11 C24 N10 116.8(9) . . ?
C26 C25 C30 119.2(8) . . ?
C26 C25 N11 115.7(10) . . ?
C30 C25 N11 125.0(9) . . ?
C25 C26 C27 120.5(9) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.1(9) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 118.4(8) . . ?
C29 C28 N12 124.9(10) . . ?
C27 C28 N12 116.7(9) . . ?
C28 C29 C30 123.2(9) . . ?
C28 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C25 C30 C29 118.5(9) . . ?
C25 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
O4 C31 N12 125.0(10) . . ?
O4 C31 N13 124.8(10) . . ?
N12 C31 N13 110.0(10) . . ?
C36 C32 N13 128.0(9) . . ?
C36 C32 C33 120.2(8) . . ?
N13 C32 C33 111.8(9) . . ?
C34 C33 C32 113.4(8) . . ?
C34 C33 H33 123.3 . . ?
C32 C33 H33 123.3 . . ?
C35 C34 C33 121.0(8) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
N14 C35 C34 122.4(8) . . ?
N14 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
N14 C36 C32 121.1(8) . . ?
N14 C36 H36 119.5 . . ?
C32 C36 H36 119.5 . . ?
N15 C37 C38 119.4(8) . . ?
N15 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 120.9(8) . . ?
C39 C38 N16 115.4(10) . . ?
C37 C38 N16 123.7(9) . . ?
C40 C39 C38 114.6(9) . . ?
C40 C39 H39 122.7 . . ?
C38 C39 H39 122.7 . . ?
C39 C40 C41 124.3(9) . . ?
C39 C40 H40 117.9 . . ?
C41 C40 H40 117.9 . . ?
N15 C41 C40 117.7(8) . . ?
N15 C41 H41 121.2 . . ?
C40 C41 H41 121.2 . . ?
O5 C42 N16 123.5(11) . . ?
O5 C42 N17 126.8(9) . . ?
N16 C42 N17 109.7(11) . . ?
C44 C43 C48 117.9(9) . . ?
C44 C43 N17 125.7(10) . . ?
C48 C43 N17 115.9(10) . . ?
C43 C44 C45 121.3(11) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 120.3(11) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 116.5(10) . . ?
C47 C46 N18 115.6(10) . . ?
C45 C46 N18 127.5(11) . . ?
C46 C47 C48 121.2(10) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C43 C48 C47 120.7(9) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
O6 C49 N6 123.3(11) . 2_777 ?
O6 C49 N18 125.9(11) . . ?
N6 C49 N18 110.8(11) 2_777 . ?
N19 C50 C51 122.6(8) . . ?
N19 C50 H50 118.7 . . ?
C51 C50 H50 118.7 . . ?
C52 C51 C50 117.8(8) . . ?
C52 C51 H51 121.1 . . ?
C50 C51 H51 121.1 . . ?
C51 C52 C53 119.6(8) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
N20 C53 C54 125.1(7) . . ?
N20 C53 C52 116.3(9) . . ?
C54 C53 C52 118.5(8) . . ?
N19 C54 C53 122.5(7) . . ?
N19 C54 H54 118.8 . . ?
C53 C54 H54 118.8 . . ?
O7 C55 N21 127.4(8) . . ?
O7 C55 N20 125.6(8) . . ?
N21 C55 N20 107.0(9) . . ?
C57 C56 C61 115.1(8) . . ?
C57 C56 N21 122.2(9) . . ?
C61 C56 N21 122.5(9) . . ?
C56 C57 C58 124.7(9) . . ?
C56 C57 H57 117.7 . . ?
C58 C57 H57 117.7 . . ?
C59 C58 C57 119.9(9) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C58 C59 C60 116.6(8) . . ?
C58 C59 N22 116.5(10) . . ?
C60 C59 N22 126.7(10) . . ?
C59 C60 C61 123.8(9) . . ?
C59 C60 H60 118.1 . . ?
C61 C60 H60 118.1 . . ?
C56 C61 C60 119.4(9) . . ?
C56 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
O8 C62 N9 124.3(9) . 2_777 ?
O8 C62 N22 124.8(9) . . ?
N9 C62 N22 110.8(9) 2_777 . ?
S1 C63 H63A 109.5 . . ?
S1 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
S1 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
S1 C64 H64A 109.5 . . ?
S1 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
S1 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
S2 C65 H65A 109.5 . . ?
S2 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
S2 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
S2 C66 H66A 109.5 . . ?
S2 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
S2 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C5 N1 C1 118.5(8) . . ?
C5 N1 Pd1 120.6(7) . . ?
C1 N1 Pd1 120.6(7) . . ?
C4 N2 C6 123.3(9) . . ?
C4 N2 H2N 118.4 . . ?
C6 N2 H2N 118.4 . . ?
C6 N3 C7 123.4(10) . . ?
C6 N3 H3A 118.3 . . ?
C7 N3 H3A 118.3 . . ?
C13 N4 C10 128.2(9) . . ?
C13 N4 H4 115.9 . . ?
C10 N4 H4 115.9 . . ?
C13 N5 C14 126.9(9) . . ?
C13 N5 H5A 116.6 . . ?
C14 N5 H5A 116.6 . . ?
C49 N6 C16 126.4(9) 2_777 . ?
C49 N6 H6 116.8 2_777 . ?
C16 N6 H6 116.8 . . ?
C17 N7 C18 118.5(7) . . ?
C17 N7 Pd2 120.3(6) . . ?
C18 N7 Pd2 120.4(6) . . ?
C19 N8 C23 121.2(6) . . ?
C19 N8 Pd2 119.8(6) . . ?
C23 N8 Pd2 118.3(6) . . ?
C62 N9 C20 126.9(8) 2_777 . ?
C62 N9 H9A 116.5 2_777 . ?
C20 N9 H9A 116.5 . . ?
C24 N10 C22 130.9(8) . . ?
C24 N10 H10 114.6 . . ?
C22 N10 H10 114.6 . . ?
C24 N11 C25 126.3(8) . . ?
C24 N11 H4N 116.9 . . ?
C25 N11 H4N 116.9 . . ?
C31 N12 C28 123.6(9) . . ?
C31 N12 H6N 118.2 . . ?
C28 N12 H6N 118.2 . . ?
C31 N13 C32 121.3(8) . . ?
C31 N13 H13 119.4 . . ?
C32 N13 H13 119.4 . . ?
C35 N14 C36 121.6(7) . . ?
C35 N14 Pd1 119.2(6) . . ?
C36 N14 Pd1 119.2(6) . . ?
C41 N15 C37 123.1(8) . . ?
C41 N15 Pd1 114.4(7) . . ?
C37 N15 Pd1 122.4(6) . . ?
C42 N16 C38 126.2(9) . . ?
C42 N16 H16 116.9 . . ?
C38 N16 H16 116.9 . . ?
C43 N17 C42 122.5(9) . . ?
C43 N17 H8N 118.8 . . ?
C42 N17 H8N 118.8 . . ?
C49 N18 C46 124.6(9) . . ?
C49 N18 H18A 117.7 . . ?
C46 N18 H18A 117.7 . . ?
C50 N19 C54 118.8(7) . . ?
C50 N19 Pd1 121.4(7) . . ?
C54 N19 Pd1 119.7(6) . . ?
C53 N20 C55 123.7(7) . . ?
C53 N20 H20 118.1 . . ?
C55 N20 H20 118.1 . . ?
C55 N21 C56 126.1(8) . . ?
C55 N21 H10N 116.9 . . ?
C56 N21 H10N 116.9 . . ?
C62 N22 C59 125.7(8) . . ?
C62 N22 H22 117.2 . . ?
C59 N22 H22 117.2 . . ?
O12 N24 O13 121.6(10) . . ?
O12 N24 O14 119.7(9) . . ?
O13 N24 O14 118.4(9) . . ?
O16 N25 O17 118.8(11) . . ?
O16 N25 O15 124.2(10) . . ?
O17 N25 O15 116.9(10) . . ?
N14 Pd1 N19 178.9(3) . . ?
N14 Pd1 N15 89.9(3) . . ?
N19 Pd1 N15 90.1(3) . . ?
N14 Pd1 N1 92.9(3) . . ?
N19 Pd1 N1 87.1(2) . . ?
N15 Pd1 N1 177.0(2) . . ?
N7 Pd2 N7 180.0 2_777 . ?
N7 Pd2 N8 94.3(2) 2_777 2_777 ?
N7 Pd2 N8 85.7(2) . 2_777 ?
N7 Pd2 N8 85.7(2) 2_777 . ?
N7 Pd2 N8 94.3(2) . . ?
N8 Pd2 N8 180.0 2_777 . ?
O19 S1 C64 122.3(9) . . ?
O19 S1 C63 122.1(9) . . ?
C64 S1 C63 103.5(11) . . ?
O20 S2 C66 105.8(7) . . ?
O20 S2 C65 106.3(6) . . ?
C66 S2 C65 94.2(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 2.5(14) . . . . ?
C1 C2 C3 C4 -2.7(14) . . . . ?
C2 C3 C4 N2 -178.7(8) . . . . ?
C2 C3 C4 C5 1.9(12) . . . . ?
N2 C4 C5 N1 179.6(8) . . . . ?
C3 C4 C5 N1 -1.0(12) . . . . ?
C12 C7 C8 C9 14(2) . . . . ?
N3 C7 C8 C9 179.0(12) . . . . ?
C7 C8 C9 C10 -4(2) . . . . ?
C8 C9 C10 C11 -4(2) . . . . ?
C8 C9 C10 N4 -177.9(11) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
N4 C10 C11 C12 174.8(12) . . . . ?
C8 C7 C12 C11 -17(2) . . . . ?
N3 C7 C12 C11 179.3(14) . . . . ?
C10 C11 C12 C7 10(2) . . . . ?
N5 C14 C15 C16 -178.3(8) . . . . ?
C18 C14 C15 C16 1.5(13) . . . . ?
C14 C15 C16 C17 0.2(13) . . . . ?
C14 C15 C16 N6 176.6(8) . . . . ?
C15 C16 C17 N7 -0.9(13) . . . . ?
N6 C16 C17 N7 -176.8(7) . . . . ?
C15 C14 C18 N7 -2.6(12) . . . . ?
N5 C14 C18 N7 177.2(7) . . . . ?
N8 C19 C20 C21 1.4(13) . . . . ?
N8 C19 C20 N9 178.2(8) . . . . ?
C19 C20 C21 C22 -0.6(14) . . . . ?
N9 C20 C21 C22 -177.7(8) . . . . ?
C20 C21 C22 N10 180.0(8) . . . . ?
C20 C21 C22 C23 -1.2(14) . . . . ?
C21 C22 C23 N8 2.2(13) . . . . ?
N10 C22 C23 N8 -178.9(8) . . . . ?
C30 C25 C26 C27 -1.0(17) . . . . ?
N11 C25 C26 C27 -178.4(9) . . . . ?
C25 C26 C27 C28 -1.7(16) . . . . ?
C26 C27 C28 C29 2.0(17) . . . . ?
C26 C27 C28 N12 -178.8(8) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
N12 C28 C29 C30 -178.9(11) . . . . ?
C26 C25 C30 C29 3.1(19) . . . . ?
N11 C25 C30 C29 -179.8(11) . . . . ?
C28 C29 C30 C25 -3(2) . . . . ?
C36 C32 C33 C34 -0.3(14) . . . . ?
N13 C32 C33 C34 -178.8(8) . . . . ?
C32 C33 C34 C35 0.7(15) . . . . ?
C33 C34 C35 N14 1.9(16) . . . . ?
N13 C32 C36 N14 175.7(8) . . . . ?
C33 C32 C36 N14 -2.6(14) . . . . ?
N15 C37 C38 C39 -0.6(13) . . . . ?
N15 C37 C38 N16 179.5(7) . . . . ?
C37 C38 C39 C40 1.3(13) . . . . ?
N16 C38 C39 C40 -178.7(8) . . . . ?
C38 C39 C40 C41 -2.3(16) . . . . ?
C39 C40 C41 N15 2.4(16) . . . . ?
C48 C43 C44 C45 8(2) . . . . ?
N17 C43 C44 C45 179.2(13) . . . . ?
C43 C44 C45 C46 -17(2) . . . . ?
C44 C45 C46 C47 17(2) . . . . ?
C44 C45 C46 N18 -171.3(13) . . . . ?
C45 C46 C47 C48 -9.6(17) . . . . ?
N18 C46 C47 C48 177.7(8) . . . . ?
C44 C43 C48 C47 -0.2(17) . . . . ?
N17 C43 C48 C47 -172.5(8) . . . . ?
C46 C47 C48 C43 1.3(14) . . . . ?
N19 C50 C51 C52 -4.9(16) . . . . ?
C50 C51 C52 C53 4.5(15) . . . . ?
C51 C52 C53 N20 179.7(9) . . . . ?
C51 C52 C53 C54 -2.8(14) . . . . ?
N20 C53 C54 N19 178.5(8) . . . . ?
C52 C53 C54 N19 1.2(13) . . . . ?
C61 C56 C57 C58 8(2) . . . . ?
N21 C56 C57 C58 -177.7(13) . . . . ?
C56 C57 C58 C59 -3(3) . . . . ?
C57 C58 C59 C60 -3(2) . . . . ?
C57 C58 C59 N22 -178.9(13) . . . . ?
C58 C59 C60 C61 3(2) . . . . ?
N22 C59 C60 C61 178.5(11) . . . . ?
C57 C56 C61 C60 -7.6(18) . . . . ?
N21 C56 C61 C60 178.2(11) . . . . ?
C59 C60 C61 C56 2(2) . . . . ?
C4 C5 N1 C1 0.8(12) . . . . ?
C4 C5 N1 Pd1 174.8(6) . . . . ?
C2 C1 N1 C5 -1.5(12) . . . . ?
C2 C1 N1 Pd1 -175.4(6) . . . . ?
C3 C4 N2 C6 171.1(9) . . . . ?
C5 C4 N2 C6 -9.5(14) . . . . ?
O1 C6 N2 C4 -10.3(19) . . . . ?
N3 C6 N2 C4 178.4(9) . . . . ?
O1 C6 N3 C7 8(2) . . . . ?
N2 C6 N3 C7 178.8(10) . . . . ?
C12 C7 N3 C6 10(2) . . . . ?
C8 C7 N3 C6 -152.0(13) . . . . ?
O2 C13 N4 C10 8(2) . . . . ?
N5 C13 N4 C10 -177.5(10) . . . . ?
C11 C10 N4 C13 -1(2) . . . . ?
C9 C10 N4 C13 171.7(12) . . . . ?
O2 C13 N5 C14 -1(2) . . . . ?
N4 C13 N5 C14 -175.3(9) . . . . ?
C15 C14 N5 C13 179.2(10) . . . . ?
C18 C14 N5 C13 -0.6(15) . . . . ?
C17 C16 N6 C49 -5.5(15) . . . 2_777 ?
C15 C16 N6 C49 178.4(10) . . . 2_777 ?
C16 C17 N7 C18 -0.1(11) . . . . ?
C16 C17 N7 Pd2 170.0(6) . . . . ?
C14 C18 N7 C17 1.9(11) . . . . ?
C14 C18 N7 Pd2 -168.2(6) . . . . ?
C20 C19 N8 C23 -0.3(12) . . . . ?
C20 C19 N8 Pd2 -170.3(6) . . . . ?
C22 C23 N8 C19 -1.5(11) . . . . ?
C22 C23 N8 Pd2 168.6(6) . . . . ?
C19 C20 N9 C62 6.6(16) . . . 2_777 ?
C21 C20 N9 C62 -176.5(9) . . . 2_777 ?
O3 C24 N10 C22 -1.3(17) . . . . ?
N11 C24 N10 C22 179.4(9) . . . . ?
C21 C22 N10 C24 169.1(10) . . . . ?
C23 C22 N10 C24 -9.8(16) . . . . ?
O3 C24 N11 C25 -7.1(18) . . . . ?
N10 C24 N11 C25 172.2(9) . . . . ?
C26 C25 N11 C24 -169.1(10) . . . . ?
C30 C25 N11 C24 13.6(17) . . . . ?
O4 C31 N12 C28 6.4(19) . . . . ?
N13 C31 N12 C28 -177.2(8) . . . . ?
C29 C28 N12 C31 11.5(16) . . . . ?
C27 C28 N12 C31 -167.6(10) . . . . ?
O4 C31 N13 C32 1.3(18) . . . . ?
N12 C31 N13 C32 -175.1(8) . . . . ?
C36 C32 N13 C31 11.2(15) . . . . ?
C33 C32 N13 C31 -170.4(9) . . . . ?
C34 C35 N14 C36 -5.1(14) . . . . ?
C34 C35 N14 Pd1 175.8(8) . . . . ?
C32 C36 N14 C35 5.3(13) . . . . ?
C32 C36 N14 Pd1 -175.5(7) . . . . ?
C40 C41 N15 C37 -1.5(13) . . . . ?
C40 C41 N15 Pd1 -178.2(7) . . . . ?
C38 C37 N15 C41 0.7(12) . . . . ?
C38 C37 N15 Pd1 177.1(6) . . . . ?
O5 C42 N16 C38 -1.9(19) . . . . ?
N17 C42 N16 C38 179.3(8) . . . . ?
C39 C38 N16 C42 174.7(9) . . . . ?
C37 C38 N16 C42 -5.3(14) . . . . ?
C44 C43 N17 C42 1.9(19) . . . . ?
C48 C43 N17 C42 173.4(10) . . . . ?
O5 C42 N17 C43 11(2) . . . . ?
N16 C42 N17 C43 -170.5(9) . . . . ?
O6 C49 N18 C46 -6(2) . . . . ?
N6 C49 N18 C46 173.9(10) 2_777 . . . ?
C47 C46 N18 C49 -174.7(11) . . . . ?
C45 C46 N18 C49 14(2) . . . . ?
C51 C50 N19 C54 3.3(14) . . . . ?
C51 C50 N19 Pd1 179.5(8) . . . . ?
C53 C54 N19 C50 -1.4(12) . . . . ?
C53 C54 N19 Pd1 -177.7(6) . . . . ?
C54 C53 N20 C55 -2.1(14) . . . . ?
C52 C53 N20 C55 175.2(8) . . . . ?
O7 C55 N20 C53 -6.3(17) . . . . ?
N21 C55 N20 C53 175.0(8) . . . . ?
O7 C55 N21 C56 8.0(18) . . . . ?
N20 C55 N21 C56 -173.4(8) . . . . ?
C57 C56 N21 C55 178.4(12) . . . . ?
C61 C56 N21 C55 -7.7(16) . . . . ?
O8 C62 N22 C59 -4.5(19) . . . . ?
N9 C62 N22 C59 178.2(10) 2_777 . . . ?
C58 C59 N22 C62 -149.6(12) . . . . ?
C60 C59 N22 C62 35.1(18) . . . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.053



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.240 0.141 0.280 2510 245 ' '
_platon_squeeze_details          
;
;
# start Validation Reply Form
_vrf_THETM01_p3p                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Even though crystal data was aimed to be collected up to 0.78 \%A 
resolution, the crystal (the largest available) still 
diffracted quite weakly at high angle. On repeated recrystallisation
we could get only small sized crystals.

;
_vrf_PLAT213_p3p                 
;
PROBLEM: Atom N11             has ADP max/min Ratio .....        4.2 prolat
RESPONSE: The high ADP max/min ratio for the N11 atoms is attributed to disorder. 
In particular, the crystal diffracted quite weakly at high angle 
;
_vrf_PLAT230_p3p                 
;
PROBLEM: Hirshfeld Test Diff for   C7       --C8        .        7.8 s.u.  
RESPONSE: The hirshfeld test diff for C7 and C8 is attributed to high ADPs of 
C7, C8, C9, C10 and C11 this may be due to weak diffraction at high angle. 

;
_vrf_PLAT241_p3p                 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C44 Check 
RESPONSE: The Carbon atom C44 has large thermal motion
coupled with disorder. The disorder could not be ideally
fixed which resulted in non-ideal thermal displacement parameters 

;
_vrf_PLAT242_p3p                 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C59 Check 
RESPONSE: The Carbon atom C59 has large thermal motion
coupled with disorder. The disorder could not be ideally
fixed which resulted in non-ideal thermal displacement parameters 
;
_vrf_PLAT334_p3p                 
;
PROBLEM: Small Aver. Benzene C-C Dist C56      -C61             1.33 Ang.  
RESPONSE: The crystal (the largest available) still diffracted quite 
weakly at high angle.The Carbon atoms C56 to C61 has large thermal motion
coupled with disorder. The disorder could not be ideally
fixed which resulted in non-ideal thermal displacement parameters  
;
_vrf_PLAT990_p3p                 
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note 
RESPONSE: The solvent used to grow the crystal was DMSO, but the resulting 
electron density was uninterpretable. A region of disordered electron 
density, most probably disordered solvent molecules, occupying voids 
of ca 2510 \%A3 for an electron count of 245, was treated using the 
SQUEEZE routine in PLATON [Spek (2009). Acta Cryst. D65, 148-155]. 
Their formula mass and unit-cell characteristics were not taken into 
account during refinement.

;
# end Validation Reply Form
