# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

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

data_1NO3
_database_code_depnum_ccdc_archive 'CCDC 1888048'
loop_
_audit_author_name
_audit_author_address
'Haeri Lee'
;Pusan National University
South Korea
;
_audit_update_record             
;
2020-01-22 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C360 H312 N58 O90 Pd6 S12'
_chemical_formula_weight         7913.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0022 '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 0.0089 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.7364 1.2670 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1523 0.1593 '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                   26.739(5)
_cell_length_b                   26.793(5)
_cell_length_c                   29.537(6)
_cell_angle_alpha                64.09(3)
_cell_angle_beta                 77.30(3)
_cell_angle_gamma                86.34(3)
_cell_volume                     18556(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    487777
_cell_measurement_theta_min      0.36
_cell_measurement_theta_max      25.0

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.708
_exptl_crystal_F_000             4066
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.252
_exptl_absorpt_coefficient_mu    0.298
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.800
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94599
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.272
_diffrn_reflns_theta_max         26.150
_diffrn_reflns_theta_full        26.150
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.923
_reflns_number_total             48002
_reflns_number_gt                25902
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_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          
;
Techniques commonly applied for macromolecular structures were employed
to generate a molecular model and increase robustness of the refinement.
Stereochemical restraints for all organic ligands, solvents and counter 
ions of the structure were generated by the GRADE program using the GRADE 
Web Server (http://grade.globalphasing.org) and applied in the refinement. 
A GRADE dictionary for SHELXL contains target values and standard deviations 
for 1.2-distances (DFIX) and 1.3-distances (DANG), as well as restraints for
planar groups (FLAT). The refinement of ADP's for non-hydrogen atoms was 
enabled by using the new rigid bond restraint (RIGU) in the SHELXL 2014 
program in combination with SIMU restraints.

ACTA instruction (Sheldrick, 2017) was employed to generate the CIF.

This structure was treated with SQUEEZE routine of the PLATON
program, because the crystal lattice contains large voids filled with
disordered solvent molecules.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         48002
_refine_ls_number_parameters     2370
_refine_ls_number_restraints     3267
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.1122
_refine_ls_wR_factor_ref         0.3831
_refine_ls_wR_factor_gt          0.3608
_refine_ls_goodness_of_fit_ref   1.341
_refine_ls_restrained_S_all      1.357
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1_1 Pd 0.20765(2) 0.46834(3) 0.54722(2) 0.0826(2) Uani 1 1 d . . . . .
Pd2_2 Pd 0.92951(3) 0.14295(2) 0.67191(3) 0.0865(2) Uani 1 1 d . . . . .
Pd3_3 Pd 0.76961(4) 0.44386(3) -0.14339(3) 0.1122(3) Uani 1 1 d . . . . .
O1_4 O 0.3288(3) 0.3505(4) 0.6723(3) 0.188(5) Uani 1 1 d D . . . .
N1_4 N 0.2155(2) 0.4490(3) 0.6189(2) 0.0884(19) Uani 1 1 d D . . . .
C1_4 C 0.1854(3) 0.4711(3) 0.6479(3) 0.096(2) Uani 1 1 d D . . . .
H1_4 H 0.160156 0.495963 0.633427 0.115 Uiso 1 1 calc R U . . .
O2_4 O 0.4402(4) 0.1869(3) 0.8489(5) 0.309(8) Uani 1 1 d D . . . .
N2_4 N 0.3038(3) 0.3415(4) 0.7537(3) 0.168(4) Uani 1 1 d D . . . .
H2N_4 H 0.281940 0.354603 0.772532 0.201 Uiso 1 1 calc R U . . .
C2_4 C 0.1890(3) 0.4601(4) 0.6967(3) 0.117(3) Uani 1 1 d D . . . .
H2_4 H 0.166332 0.476238 0.715853 0.141 Uiso 1 1 calc R U . . .
O3_4 O 0.7150(2) 0.1341(3) 0.7142(2) 0.131(3) Uani 1 1 d D . . . .
N3_4 N 0.8695(2) 0.1480(2) 0.7241(2) 0.0907(19) Uani 1 1 d D . . . .
C3_4 C 0.2268(3) 0.4247(4) 0.7180(3) 0.132(4) Uani 1 1 d D . . . .
H3_4 H 0.230905 0.416421 0.751660 0.159 Uiso 1 1 calc R U . . .
O4_4 O 0.4951(4) 0.0100(5) 0.8515(5) 0.246(6) Uani 1 1 d D . . . .
N4_4 N 0.6985(3) 0.0832(4) 0.8014(3) 0.157(4) Uani 1 1 d D . . . .
H4_4 H 0.712960 0.071693 0.828183 0.189 Uiso 1 1 calc R U . . .
C4_4 C 0.2580(3) 0.4018(3) 0.6882(3) 0.122(4) Uani 1 1 d D . . . .
O5_4 O 0.2575(3) -0.2276(3) 1.0376(2) 0.144(3) Uani 1 1 d D . . . .
N5_4 N 0.2398(3) -0.3792(2) 1.1595(3) 0.098(2) Uani 1 1 d D . . . .
C5_4 C 0.2502(3) 0.4152(3) 0.6391(3) 0.103(3) Uani 1 1 d D . . . .
H5_4 H 0.271224 0.398767 0.619247 0.124 Uiso 1 1 calc R U . . .
O6_4 O 0.3242(3) 0.0326(3) 0.9313(4) 0.203(5) Uani 1 1 d D . . . .
N6_4 N 0.2860(3) -0.1858(2) 1.0806(3) 0.099(2) Uani 1 1 d D . . . .
H6_4 H 0.293106 -0.192194 1.110348 0.119 Uiso 1 1 calc R U . . .
C6_4 C 0.3004(3) 0.3623(4) 0.7042(4) 0.155(5) Uani 1 1 d D . . . .
C7_4 C 0.3364(3) 0.3027(4) 0.7798(4) 0.197(6) Uani 1 1 d D . . . .
C8_4 C 0.3516(5) 0.2609(5) 0.7647(5) 0.252(8) Uani 1 1 d D . . . .
H8_4 H 0.338292 0.259413 0.737976 0.302 Uiso 1 1 calc R U . . .
C9_4 C 0.3855(5) 0.2211(4) 0.7871(6) 0.297(10) Uani 1 1 d D . . . .
H9_4 H 0.394999 0.192237 0.776709 0.356 Uiso 1 1 calc R U . . .
C10_4 C 0.4054(4) 0.2250(4) 0.8257(5) 0.278(9) Uani 1 1 d D . . . .
C11_4 C 0.3908(4) 0.2668(5) 0.8406(4) 0.263(8) Uani 1 1 d D . . . .
H11_4 H 0.404317 0.269070 0.866817 0.315 Uiso 1 1 calc R U . . .
C12_4 C 0.3564(4) 0.3055(5) 0.8175(4) 0.214(7) Uani 1 1 d D . . . .
H12_4 H 0.346605 0.334254 0.827940 0.256 Uiso 1 1 calc R U . . .
C13_4 C 0.8731(3) 0.1637(4) 0.7596(3) 0.104(3) Uani 1 1 d D . . . .
H13_4 H 0.906041 0.175233 0.759344 0.125 Uiso 1 1 calc R U . . .
C14_4 C 0.8321(3) 0.1648(4) 0.7977(3) 0.113(3) Uani 1 1 d D . . . .
H14_4 H 0.836339 0.176659 0.822617 0.135 Uiso 1 1 calc R U . . .
C15_4 C 0.7853(3) 0.1475(3) 0.7968(3) 0.107(3) Uani 1 1 d D . . . .
H15_4 H 0.756367 0.145823 0.822724 0.129 Uiso 1 1 calc R U . . .
C16_4 C 0.7791(3) 0.1324(3) 0.7591(3) 0.101(3) Uani 1 1 d D . . . .
C17_4 C 0.8227(3) 0.1336(3) 0.7235(3) 0.100(3) Uani 1 1 d D . . . .
H17_4 H 0.819281 0.123701 0.697141 0.120 Uiso 1 1 calc R U . . .
C18_4 C 0.7283(3) 0.1155(4) 0.7558(3) 0.134(4) Uani 1 1 d D . . . .
C19_4 C 0.6470(3) 0.0653(5) 0.8120(3) 0.160(5) Uani 1 1 d D . . . .
C20_4 C 0.6208(4) 0.0438(6) 0.8629(3) 0.199(7) Uani 1 1 d D . . . .
H20_4 H 0.638369 0.039908 0.888851 0.238 Uiso 1 1 calc R U . . .
C21_4 C 0.5694(4) 0.0277(6) 0.8767(4) 0.204(7) Uani 1 1 d D . . . .
H21_4 H 0.550882 0.014804 0.911336 0.245 Uiso 1 1 calc R U . . .
C22_4 C 0.5459(4) 0.0312(6) 0.8380(4) 0.230(9) Uani 1 1 d D . . . .
C23_4 C 0.5706(4) 0.0522(7) 0.7875(4) 0.221(9) Uani 1 1 d D . . . .
H23_4 H 0.553312 0.054375 0.761872 0.265 Uiso 1 1 calc R U . . .
C24_4 C 0.6218(4) 0.0703(6) 0.7741(4) 0.198(8) Uani 1 1 d D . . . .
H24_4 H 0.639329 0.086111 0.738977 0.237 Uiso 1 1 calc R U . . .
C25_4 C 0.2348(3) -0.3838(3) 1.2068(3) 0.101(3) Uani 1 1 d D . . . .
H25_4 H 0.228043 -0.419548 1.235036 0.121 Uiso 1 1 calc R U . . .
C26_4 C 0.2390(4) -0.3387(3) 1.2162(3) 0.108(3) Uani 1 1 d D . . . .
H26_4 H 0.234573 -0.343351 1.250662 0.129 Uiso 1 1 calc R U . . .
C27_4 C 0.2498(3) -0.2862(3) 1.1754(3) 0.098(2) Uani 1 1 d D . . . .
H27_4 H 0.252914 -0.254367 1.181142 0.118 Uiso 1 1 calc R U . . .
C28_4 C 0.2557(3) -0.2820(3) 1.1259(3) 0.104(3) Uani 1 1 d D . . . .
C29_4 C 0.2498(4) -0.3296(3) 1.1199(3) 0.110(3) Uani 1 1 d D . . . .
H29_4 H 0.253092 -0.326639 1.086082 0.132 Uiso 1 1 calc R U . . .
C30_4 C 0.2664(3) -0.2290(3) 1.0776(3) 0.099(3) Uani 1 1 d D . . . .
C31_4 C 0.2965(3) -0.1311(3) 1.0410(3) 0.102(3) Uani 1 1 d D . . . .
C32_4 C 0.3331(3) -0.0987(3) 1.0434(3) 0.112(3) Uani 1 1 d D . . . .
H32_4 H 0.351990 -0.114168 1.069904 0.134 Uiso 1 1 calc R U . . .
C33_4 C 0.3427(3) -0.0436(3) 1.0072(4) 0.118(3) Uani 1 1 d D . . . .
H33_4 H 0.368504 -0.021587 1.008166 0.141 Uiso 1 1 calc R U . . .
C34_4 C 0.3143(4) -0.0217(3) 0.9703(4) 0.150(5) Uani 1 1 d D . . . .
C35_4 C 0.2775(5) -0.0529(4) 0.9666(5) 0.247(10) Uani 1 1 d D . . . .
H35_4 H 0.258507 -0.036957 0.940234 0.297 Uiso 1 1 calc R U . . .
C36_4 C 0.2688(4) -0.1089(3) 1.0031(4) 0.147(5) Uani 1 1 d D . . . .
H36_4 H 0.243700 -0.131258 1.001426 0.176 Uiso 1 1 calc R U . . .
C37_4 C 0.4299(4) 0.1318(4) 0.8618(5) 0.259(8) Uani 1 1 d D . . . .
C38_4 C 0.4684(5) 0.1006(5) 0.8477(4) 0.229(6) Uani 1 1 d D . . . .
H38_4 H 0.501000 0.117429 0.827743 0.275 Uiso 1 1 calc R U . . .
C39_4 C 0.4585(4) 0.0444(5) 0.8632(4) 0.222(7) Uani 1 1 d D . . . .
C40_4 C 0.4109(4) 0.0198(5) 0.8926(4) 0.199(6) Uani 1 1 d D . . . .
H40_4 H 0.404001 -0.018605 0.903629 0.239 Uiso 1 1 calc R U . . .
C41_4 C 0.3739(4) 0.0523(4) 0.9053(4) 0.191(6) Uani 1 1 d D . . . .
C42_4 C 0.3821(4) 0.1085(4) 0.8909(5) 0.247(9) Uani 1 1 d D . . . .
H42_4 H 0.356022 0.129939 0.900594 0.296 Uiso 1 1 calc R U . . .
O1_5 O 0.0510(3) -0.1108(4) 0.4922(4) 0.173(4) Uani 1 1 d D . . . .
N1_5 N 0.0120(3) -0.1355(3) 0.3800(2) 0.0886(18) Uani 1 1 d D . . . .
C1_5 C -0.0376(3) -0.1455(3) 0.3830(3) 0.098(3) Uani 1 1 d D . . . .
H1_5 H -0.046001 -0.155396 0.358325 0.118 Uiso 1 1 calc R U . . .
O2_5 O 0.0066(3) -0.0114(3) 0.6613(3) 0.128(2) Uani 1 1 d D . . . .
N2_5 N -0.0277(3) -0.0805(3) 0.5178(3) 0.120(3) Uani 1 1 d D . . . .
H2N_5 H -0.059443 -0.076969 0.513333 0.144 Uiso 1 1 calc R U . . .
C2_5 C -0.0769(3) -0.1419(4) 0.4206(4) 0.118(3) Uani 1 1 d D . . . .
H2_5 H -0.111394 -0.150234 0.422092 0.141 Uiso 1 1 calc R U . . .
O3_5 O 0.1989(3) 0.2474(3) 0.5956(3) 0.136(3) Uani 1 1 d D . . . .
N3_5 N 0.1540(2) 0.4059(2) 0.5756(2) 0.0842(18) Uani 1 1 d D . . . .
C3_5 C -0.0655(3) -0.1261(4) 0.4557(3) 0.117(3) Uani 1 1 d D . . . .
H3_5 H -0.092075 -0.122775 0.481456 0.141 Uiso 1 1 calc R U . . .
O4_5 O 0.1437(3) -0.0167(3) 0.7424(3) 0.130(2) Uani 1 1 d D . . . .
N4_5 N 0.1300(3) 0.2118(3) 0.6626(3) 0.095(2) Uani 1 1 d D . . . .
H4_5 H 0.102468 0.221599 0.678974 0.114 Uiso 1 1 calc R U . . .
C4_5 C -0.0143(3) -0.1149(3) 0.4531(3) 0.113(3) Uani 1 1 d D . . . .
O5_5 O 0.1627(4) -0.3476(4) 0.9674(3) 0.185(4) Uani 1 1 d D . . . .
N5_5 N 0.1644(3) -0.4122(3) 1.1217(3) 0.108(2) Uani 1 1 d D . . . .
C5_5 C 0.0226(3) -0.1201(3) 0.4145(3) 0.103(3) Uani 1 1 d D . . . .
H5_5 H 0.057390 -0.112331 0.412364 0.123 Uiso 1 1 calc R U . . .
O6_5 O 0.0616(4) -0.1852(3) 0.7776(3) 0.181(4) Uani 1 1 d D . . . .
N6_5 N 0.0889(4) -0.3019(3) 0.9785(3) 0.142(3) Uani 1 1 d D . . . .
H6_5 H 0.064708 -0.297926 1.002124 0.170 Uiso 1 1 calc R U . . .
C6_5 C 0.0054(4) -0.1016(4) 0.4899(4) 0.141(4) Uani 1 1 d D . . . .
C7_5 C -0.0163(3) -0.0635(4) 0.5538(3) 0.126(4) Uani 1 1 d D . . . .
C8_5 C -0.0557(4) -0.0422(5) 0.5782(4) 0.160(5) Uani 1 1 d D . . . .
H8_5 H -0.088291 -0.038013 0.569285 0.193 Uiso 1 1 calc R U . . .
C9_5 C -0.0484(4) -0.0268(5) 0.6155(4) 0.151(5) Uani 1 1 d D . . . .
H9_5 H -0.075999 -0.013286 0.632926 0.181 Uiso 1 1 calc R U . . .
C10_5 C -0.0002(4) -0.0315(4) 0.6268(3) 0.123(4) Uani 1 1 d D . . . .
C11_5 C 0.0403(3) -0.0512(4) 0.6015(4) 0.120(3) Uani 1 1 d D . . . .
H11_5 H 0.073278 -0.053631 0.609136 0.143 Uiso 1 1 calc R U . . .
C12_5 C 0.0321(3) -0.0672(4) 0.5650(3) 0.110(3) Uani 1 1 d D . . . .
H12_5 H 0.059651 -0.080682 0.547536 0.132 Uiso 1 1 calc R U . . .
C13_5 C 0.1034(3) 0.4153(3) 0.5826(3) 0.095(2) Uani 1 1 d D . . . .
H13_5 H 0.092609 0.452364 0.573268 0.114 Uiso 1 1 calc R U . . .
C14_5 C 0.0669(3) 0.3730(3) 0.6029(3) 0.104(3) Uani 1 1 d D . . . .
H14_5 H 0.031382 0.380518 0.607270 0.125 Uiso 1 1 calc R U . . .
C15_5 C 0.0831(3) 0.3184(3) 0.6169(3) 0.100(3) Uani 1 1 d D . . . .
H15_5 H 0.058881 0.288083 0.631769 0.120 Uiso 1 1 calc R U . . .
C16_5 C 0.1354(3) 0.3095(3) 0.6086(3) 0.088(2) Uani 1 1 d D . . . .
C17_5 C 0.1696(3) 0.3542(3) 0.5872(3) 0.088(2) Uani 1 1 d D . . . .
H17_5 H 0.205254 0.348093 0.580530 0.106 Uiso 1 1 calc R U . . .
C18_5 C 0.1583(3) 0.2539(3) 0.6219(3) 0.095(2) Uani 1 1 d D . . . .
C19_5 C 0.1383(3) 0.1542(3) 0.6828(3) 0.096(2) Uani 1 1 d D . . . .
C20_5 C 0.1686(3) 0.1296(3) 0.6543(3) 0.113(3) Uani 1 1 d D . . . .
H20_5 H 0.187296 0.152196 0.620505 0.136 Uiso 1 1 calc R U . . .
C21_5 C 0.1719(4) 0.0723(3) 0.6744(4) 0.123(3) Uani 1 1 d D . . . .
H21_5 H 0.193026 0.055197 0.655257 0.147 Uiso 1 1 calc R U . . .
C22_5 C 0.1435(3) 0.0409(3) 0.7232(4) 0.111(3) Uani 1 1 d D . . . .
C23_5 C 0.1139(3) 0.0643(3) 0.7528(4) 0.115(3) Uani 1 1 d D . . . .
H23_5 H 0.095600 0.041312 0.786664 0.138 Uiso 1 1 calc R U . . .
C24_5 C 0.1109(3) 0.1212(3) 0.7331(3) 0.104(3) Uani 1 1 d D . . . .
H24_5 H 0.090643 0.137917 0.753094 0.124 Uiso 1 1 calc R U . . .
C25_5 C 0.1222(4) -0.4157(4) 1.1547(3) 0.124(3) Uani 1 1 d D . . . .
H25_5 H 0.122434 -0.435206 1.190337 0.149 Uiso 1 1 calc R U . . .
C26_5 C 0.0768(4) -0.3926(4) 1.1410(3) 0.141(4) Uani 1 1 d D . . . .
H26_5 H 0.046774 -0.395376 1.166252 0.170 Uiso 1 1 calc R U . . .
C27_5 C 0.0773(4) -0.3650(4) 1.0885(3) 0.145(4) Uani 1 1 d D . . . .
H27_5 H 0.047317 -0.347941 1.077256 0.174 Uiso 1 1 calc R U . . .
C28_5 C 0.1217(4) -0.3625(3) 1.0527(3) 0.134(4) Uani 1 1 d D . . . .
C29_5 C 0.1650(4) -0.3853(3) 1.0709(3) 0.132(4) Uani 1 1 d D . . . .
H29_5 H 0.196264 -0.382057 1.046953 0.158 Uiso 1 1 calc R U . . .
C30_5 C 0.1271(4) -0.3368(4) 0.9958(3) 0.148(4) Uani 1 1 d D . . . .
C31_5 C 0.0840(4) -0.2715(4) 0.9269(3) 0.150(4) Uani 1 1 d D . . . .
C32_5 C 0.0479(5) -0.2310(4) 0.9168(3) 0.157(5) Uani 1 1 d D . . . .
H32_5 H 0.028744 -0.222852 0.943762 0.188 Uiso 1 1 calc R U . . .
C33_5 C 0.0397(5) -0.2022(4) 0.8670(4) 0.187(6) Uani 1 1 d D . . . .
H33_5 H 0.013829 -0.175552 0.859904 0.225 Uiso 1 1 calc R U . . .
C34_5 C 0.0696(5) -0.2128(4) 0.8282(3) 0.174(6) Uani 1 1 d D . . . .
C35_5 C 0.1066(6) -0.2524(5) 0.8371(4) 0.222(8) Uani 1 1 d D . . . .
H35_5 H 0.126963 -0.259053 0.809749 0.266 Uiso 1 1 calc R U . . .
C36_5 C 0.1134(5) -0.2822(5) 0.8877(4) 0.187(6) Uani 1 1 d D . . . .
H36_5 H 0.138228 -0.310015 0.895046 0.224 Uiso 1 1 calc R U . . .
C37_5 C 0.0386(3) -0.0430(4) 0.6946(3) 0.118(3) Uani 1 1 d D . . . .
C38_5 C 0.0746(3) -0.0135(3) 0.7011(3) 0.110(3) Uani 1 1 d D . . . .
H38_5 H 0.077477 0.025886 0.683216 0.132 Uiso 1 1 calc R U . . .
C39_5 C 0.1062(3) -0.0423(3) 0.7340(3) 0.107(3) Uani 1 1 d D . . . .
C40_5 C 0.1031(4) -0.0994(3) 0.7607(3) 0.121(3) Uani 1 1 d D . . . .
H40_5 H 0.125578 -0.118560 0.783165 0.145 Uiso 1 1 calc R U . . .
C41_5 C 0.0664(4) -0.1278(3) 0.7539(3) 0.137(4) Uani 1 1 d D . . . .
C42_5 C 0.0338(4) -0.1001(3) 0.7208(3) 0.114(3) Uani 1 1 d D . . . .
H42_5 H 0.008731 -0.119986 0.716210 0.137 Uiso 1 1 calc R U . . .
O1_6 O 0.2893(3) 0.4032(4) 0.3944(3) 0.168(3) Uani 1 1 d D . . . .
N1_6 N 0.1999(3) 0.4854(3) 0.4754(2) 0.093(2) Uani 1 1 d D . . . .
C1_6 C 0.1707(3) 0.5259(4) 0.4501(3) 0.112(3) Uani 1 1 d D . . . .
H1_6 H 0.153342 0.547718 0.466335 0.135 Uiso 1 1 calc R U . . .
O2_6 O 0.2922(4) 0.2801(3) 0.2501(3) 0.162(3) Uani 1 1 d D . . . .
N2_6 N 0.2252(3) 0.4081(3) 0.3551(3) 0.125(3) Uani 1 1 d D . . . .
H2N_6 H 0.194825 0.421726 0.350890 0.150 Uiso 1 1 calc R U . . .
C2_6 C 0.1649(4) 0.5371(4) 0.4018(4) 0.132(4) Uani 1 1 d D . . . .
H2_6 H 0.144973 0.567035 0.384078 0.159 Uiso 1 1 calc R U . . .
O3_6 O 0.1229(6) 0.0787(5) 0.2559(4) 0.283(9) Uani 1 1 d D . . . .
N3_6 N 0.0589(3) -0.0678(2) 0.2740(3) 0.101(2) Uani 1 1 d D . . . .
C3_6 C 0.1890(4) 0.5033(4) 0.3794(3) 0.128(3) Uani 1 1 d D . . . .
H3_6 H 0.185056 0.509770 0.346073 0.154 Uiso 1 1 calc R U . . .
O4_6 O 0.2817(4) 0.2832(3) 0.0902(3) 0.180(4) Uani 1 1 d D . . . .
N4_6 N 0.1335(4) 0.1143(3) 0.1717(3) 0.150(3) Uani 1 1 d D . . . .
H4_6 H 0.121936 0.114277 0.146023 0.180 Uiso 1 1 calc R U . . .
C4_6 C 0.2187(3) 0.4604(3) 0.4051(3) 0.113(3) Uani 1 1 d D . . . .
O5_6 O 0.5795(3) 0.4014(3) -0.0415(3) 0.163(4) Uani 1 1 d D . . . .
N5_6 N 0.7008(3) 0.4729(3) -0.1603(3) 0.109(2) Uani 1 1 d D . . . .
C5_6 C 0.2229(3) 0.4545(3) 0.4527(3) 0.102(3) Uani 1 1 d D . . . .
H5_6 H 0.243965 0.426031 0.470766 0.123 Uiso 1 1 calc R U . . .
O6_6 O 0.3626(4) 0.4322(3) 0.0912(4) 0.196(5) Uani 1 1 d D . . . .
N6_6 N 0.5274(3) 0.4716(3) -0.0739(4) 0.168(5) Uani 1 1 d D . . . .
H6_6 H 0.524991 0.501546 -0.102083 0.201 Uiso 1 1 calc R U . . .
C6_6 C 0.2478(4) 0.4219(4) 0.3845(4) 0.125(3) Uani 1 1 d D . . . .
C7_6 C 0.2445(4) 0.3743(3) 0.3302(3) 0.128(3) Uani 1 1 d D . . . .
C8_6 C 0.2939(4) 0.3534(4) 0.3305(4) 0.134(4) Uani 1 1 d D . . . .
H8_6 H 0.315583 0.360818 0.348523 0.161 Uiso 1 1 calc R U . . .
C9_6 C 0.3107(4) 0.3213(4) 0.3034(4) 0.138(4) Uani 1 1 d D . . . .
H9_6 H 0.344111 0.306916 0.302513 0.165 Uiso 1 1 calc R U . . .
C10_6 C 0.2782(5) 0.3110(4) 0.2784(4) 0.146(4) Uani 1 1 d D . . . .
C11_6 C 0.2287(5) 0.3297(4) 0.2797(4) 0.146(4) Uani 1 1 d D . . . .
H11_6 H 0.206754 0.320573 0.262943 0.175 Uiso 1 1 calc R U . . .
C12_6 C 0.2115(4) 0.3622(4) 0.3058(4) 0.140(4) Uani 1 1 d D . . . .
H12_6 H 0.177756 0.375771 0.306838 0.168 Uiso 1 1 calc R U . . .
C13_6 C 0.0262(3) -0.0614(3) 0.2437(3) 0.097(3) Uani 1 1 d D . . . .
H13_6 H 0.006713 -0.092904 0.249517 0.117 Uiso 1 1 calc R U . . .
C14_6 C 0.0197(4) -0.0109(4) 0.2044(3) 0.114(3) Uani 1 1 d D . . . .
H14_6 H -0.004474 -0.007094 0.183955 0.136 Uiso 1 1 calc R U . . .
C15_6 C 0.0492(4) 0.0339(3) 0.1957(3) 0.116(3) Uani 1 1 d D . . . .
H15_6 H 0.045902 0.069113 0.168418 0.139 Uiso 1 1 calc R U . . .
C16_6 C 0.0830(4) 0.0283(3) 0.2257(3) 0.115(3) Uani 1 1 d D . . . .
C17_6 C 0.0872(4) -0.0236(3) 0.2647(3) 0.115(3) Uani 1 1 d D . . . .
H17_6 H 0.110991 -0.027968 0.285704 0.138 Uiso 1 1 calc R U . . .
C18_6 C 0.1144(4) 0.0756(4) 0.2183(4) 0.151(5) Uani 1 1 d D . . . .
C19_6 C 0.1716(4) 0.1569(4) 0.1591(4) 0.185(6) Uani 1 1 d D . . . .
C20_6 C 0.1580(4) 0.2097(5) 0.1500(5) 0.179(6) Uani 1 1 d D . . . .
H20_6 H 0.123188 0.217394 0.159917 0.214 Uiso 1 1 calc R U . . .
C21_6 C 0.1953(5) 0.2522(5) 0.1261(6) 0.251(11) Uani 1 1 d D . . . .
H21_6 H 0.185500 0.289559 0.116825 0.301 Uiso 1 1 calc R U . . .
C22_6 C 0.2456(5) 0.2410(4) 0.1157(4) 0.178(6) Uani 1 1 d D . . . .
C23_6 C 0.2614(4) 0.1869(5) 0.1349(7) 0.299(14) Uani 1 1 d D . . . .
H23_6 H 0.296580 0.178659 0.134030 0.358 Uiso 1 1 calc R U . . .
C24_6 C 0.2238(5) 0.1452(5) 0.1556(7) 0.321(16) Uani 1 1 d D . . . .
H24_6 H 0.233518 0.107586 0.167656 0.385 Uiso 1 1 calc R U . . .
C25_6 C 0.6932(3) 0.5089(3) -0.2059(3) 0.110(3) Uani 1 1 d D . . . .
H25_6 H 0.721942 0.521939 -0.234035 0.132 Uiso 1 1 calc R U . . .
C26_6 C 0.6461(3) 0.5281(4) -0.2146(3) 0.133(4) Uani 1 1 d D . . . .
H26_6 H 0.642610 0.554948 -0.247749 0.159 Uiso 1 1 calc R U . . .
C27_6 C 0.6027(3) 0.5076(4) -0.1737(4) 0.148(5) Uani 1 1 d D . . . .
H27_6 H 0.569293 0.519529 -0.178814 0.178 Uiso 1 1 calc R U . . .
C28_6 C 0.6105(3) 0.4696(3) -0.1261(3) 0.125(3) Uani 1 1 d D . . . .
C29_6 C 0.6596(3) 0.4532(3) -0.1213(3) 0.120(3) Uani 1 1 d D . . . .
H29_6 H 0.664708 0.426562 -0.088638 0.144 Uiso 1 1 calc R U . . .
C30_6 C 0.5702(4) 0.4446(4) -0.0764(3) 0.141(4) Uani 1 1 d D . . . .
C31_6 C 0.4847(4) 0.4586(4) -0.0316(4) 0.189(7) Uani 1 1 d D . . . .
C32_6 C 0.4473(4) 0.4977(4) -0.0352(4) 0.154(5) Uani 1 1 d D . . . .
H32_6 H 0.450610 0.531870 -0.065333 0.185 Uiso 1 1 calc R U . . .
C33_6 C 0.4054(4) 0.4870(4) 0.0047(4) 0.165(5) Uani 1 1 d D . . . .
H33_6 H 0.379128 0.513110 0.002178 0.198 Uiso 1 1 calc R U . . .
C34_6 C 0.4024(4) 0.4378(4) 0.0485(4) 0.189(7) Uani 1 1 d D . . . .
C35_6 C 0.4388(4) 0.3985(4) 0.0532(4) 0.184(7) Uani 1 1 d D . . . .
H35_6 H 0.435571 0.365014 0.084030 0.221 Uiso 1 1 calc R U . . .
C36_6 C 0.4806(4) 0.4080(4) 0.0125(4) 0.211(8) Uani 1 1 d D . . . .
H36_6 H 0.505699 0.380806 0.014646 0.254 Uiso 1 1 calc R U . . .
C37_6 C 0.3013(4) 0.3081(4) 0.1973(4) 0.148(4) Uani 1 1 d D . . . .
C38_6 C 0.2855(4) 0.2813(4) 0.1719(4) 0.135(4) Uani 1 1 d D . . . .
H38_6 H 0.267952 0.246092 0.190791 0.162 Uiso 1 1 calc R U . . .
C39_6 C 0.2956(4) 0.3061(4) 0.1191(4) 0.157(5) Uani 1 1 d D . . . .
C40_6 C 0.3227(5) 0.3567(4) 0.0909(4) 0.173(5) Uani 1 1 d D . . . .
H40_6 H 0.330625 0.373214 0.054342 0.207 Uiso 1 1 calc R U . . .
C41_6 C 0.3377(4) 0.3821(4) 0.1176(4) 0.154(5) Uani 1 1 d D . . . .
C42_6 C 0.3271(4) 0.3597(4) 0.1705(4) 0.152(4) Uani 1 1 d D . . . .
H42_6 H 0.336950 0.378579 0.188046 0.183 Uiso 1 1 calc R U . . .
O1_7 O 0.8096(3) 0.2336(3) 0.5292(3) 0.125(2) Uani 1 1 d D . . . .
N1_7 N 0.9153(2) 0.2177(2) 0.6193(2) 0.0810(17) Uani 1 1 d D . . . .
C1_7 C 0.9325(3) 0.2654(3) 0.6167(3) 0.093(2) Uani 1 1 d D . . . .
H1_7 H 0.954115 0.262723 0.639195 0.112 Uiso 1 1 calc R U . . .
O2_7 O 0.7401(3) 0.3903(3) 0.3115(2) 0.120(2) Uani 1 1 d D . . . .
N2_7 N 0.8479(3) 0.3175(3) 0.4693(2) 0.102(2) Uani 1 1 d D . . . .
H2N_7 H 0.872900 0.340972 0.463092 0.122 Uiso 1 1 calc R U . . .
C2_7 C 0.9208(3) 0.3171(3) 0.5841(3) 0.100(3) Uani 1 1 d D . . . .
H2_7 H 0.932677 0.349428 0.584767 0.120 Uiso 1 1 calc R U . . .
O3_7 O 0.7068(4) 0.4715(3) 0.0247(3) 0.177(4) Uani 1 1 d D . . . .
N3_7 N 0.7766(3) 0.5041(3) -0.1215(3) 0.124(3) Uani 1 1 d D . . . .
C3_7 C 0.8909(3) 0.3210(3) 0.5497(3) 0.106(3) Uani 1 1 d D . . . .
H3_7 H 0.882370 0.356295 0.525906 0.127 Uiso 1 1 calc R U . . .
O4_7 O 0.6377(3) 0.5317(4) 0.2163(2) 0.173(4) Uani 1 1 d D . . . .
N4_7 N 0.7370(4) 0.5496(4) 0.0227(3) 0.146(3) Uani 1 1 d D . . . .
H4_7 H 0.756470 0.579926 0.003511 0.175 Uiso 1 1 calc R U . . .
C4_7 C 0.8736(3) 0.2727(3) 0.5504(3) 0.103(3) Uani 1 1 d D . . . .
O5_7 O 0.4002(2) 0.4867(3) 0.4495(3) 0.111(2) Uani 1 1 d D . . . .
N5_7 N 0.2655(2) 0.5258(3) 0.5184(2) 0.0851(19) Uani 1 1 d D . . . .
C5_7 C 0.8864(3) 0.2220(3) 0.5861(3) 0.096(3) Uani 1 1 d D . . . .
H5_7 H 0.874234 0.188912 0.587044 0.115 Uiso 1 1 calc R U . . .
O6_7 O 0.64824(19) 0.5058(3) 0.3835(2) 0.1014(18) Uani 1 1 d D . . . .
N6_7 N 0.4478(2) 0.5516(3) 0.4544(3) 0.096(2) Uani 1 1 d D . . . .
H6_7 H 0.445747 0.579655 0.462622 0.115 Uiso 1 1 calc R U . . .
C6_7 C 0.8403(3) 0.2726(3) 0.5153(3) 0.103(3) Uani 1 1 d D . . . .
C7_7 C 0.8204(3) 0.3316(3) 0.4295(3) 0.105(3) Uani 1 1 d D . . . .
C8_7 C 0.8404(3) 0.3736(3) 0.3822(3) 0.106(3) Uani 1 1 d D . . . .
H8_7 H 0.873035 0.390070 0.376490 0.128 Uiso 1 1 calc R U . . .
C9_7 C 0.8141(3) 0.3928(4) 0.3425(3) 0.114(3) Uani 1 1 d D . . . .
H9_7 H 0.828430 0.421618 0.309705 0.137 Uiso 1 1 calc R U . . .
C10_7 C 0.7666(3) 0.3688(4) 0.3519(3) 0.113(3) Uani 1 1 d D . . . .
C11_7 C 0.7465(3) 0.3258(4) 0.3983(3) 0.115(3) Uani 1 1 d D . . . .
H11_7 H 0.714164 0.309209 0.403286 0.138 Uiso 1 1 calc R U . . .
C12_7 C 0.7727(3) 0.3063(3) 0.4380(3) 0.098(3) Uani 1 1 d D . . . .
H12_7 H 0.758665 0.276376 0.470203 0.118 Uiso 1 1 calc R U . . .
C13_7 C 0.8007(4) 0.5529(3) -0.1531(3) 0.128(4) Uani 1 1 d D . . . .
H13_7 H 0.815622 0.559996 -0.187784 0.154 Uiso 1 1 calc R U . . .
C14_7 C 0.8048(4) 0.5937(3) -0.1369(3) 0.131(4) Uani 1 1 d D . . . .
H14_7 H 0.822089 0.628295 -0.160116 0.158 Uiso 1 1 calc R U . . .
C15_7 C 0.7837(4) 0.5833(3) -0.0872(3) 0.141(4) Uani 1 1 d D . . . .
H15_7 H 0.786611 0.610470 -0.075270 0.169 Uiso 1 1 calc R U . . .
C16_7 C 0.7576(4) 0.5326(3) -0.0537(3) 0.140(4) Uani 1 1 d D . . . .
C17_7 C 0.7548(5) 0.4944(4) -0.0731(3) 0.149(5) Uani 1 1 d D . . . .
H17_7 H 0.736723 0.459922 -0.051017 0.179 Uiso 1 1 calc R U . . .
C18_7 C 0.7327(4) 0.5149(4) 0.0014(3) 0.146(4) Uani 1 1 d D . . . .
C19_7 C 0.7122(4) 0.5410(4) 0.0740(3) 0.147(4) Uani 1 1 d D . . . .
C20_7 C 0.7361(4) 0.5634(5) 0.0983(4) 0.157(5) Uani 1 1 d D . . . .
H20_7 H 0.768560 0.582496 0.082018 0.189 Uiso 1 1 calc R U . . .
C21_7 C 0.7117(4) 0.5573(5) 0.1471(4) 0.154(5) Uani 1 1 d D . . . .
H21_7 H 0.728293 0.571108 0.164926 0.185 Uiso 1 1 calc R U . . .
C22_7 C 0.6645(4) 0.5320(5) 0.1698(3) 0.155(5) Uani 1 1 d D . . . .
C23_7 C 0.6396(5) 0.5105(6) 0.1455(4) 0.198(7) Uani 1 1 d D . . . .
H23_7 H 0.605977 0.494184 0.161052 0.238 Uiso 1 1 calc R U . . .
C24_7 C 0.6645(5) 0.5134(6) 0.0983(4) 0.198(7) Uani 1 1 d D . . . .
H24_7 H 0.649059 0.496387 0.082258 0.237 Uiso 1 1 calc R U . . .
C25_7 C 0.2604(3) 0.5760(3) 0.5178(3) 0.094(2) Uani 1 1 d D . . . .
H25_7 H 0.227543 0.585743 0.531191 0.113 Uiso 1 1 calc R U . . .
C26_7 C 0.3000(3) 0.6134(3) 0.4991(3) 0.102(3) Uani 1 1 d D . . . .
H26_7 H 0.294530 0.649134 0.498375 0.122 Uiso 1 1 calc R U . . .
C27_7 C 0.3493(3) 0.5996(3) 0.4806(3) 0.091(2) Uani 1 1 d D . . . .
H27_7 H 0.377832 0.624768 0.468550 0.109 Uiso 1 1 calc R U . . .
C28_7 C 0.3548(2) 0.5476(3) 0.4807(3) 0.090(2) Uani 1 1 d D . . . .
C29_7 C 0.3119(2) 0.5120(3) 0.5004(3) 0.086(2) Uani 1 1 d D . . . .
H29_7 H 0.315696 0.476145 0.501234 0.103 Uiso 1 1 calc R U . . .
C30_7 C 0.4028(3) 0.5259(3) 0.4601(3) 0.094(2) Uani 1 1 d D . . . .
C31_7 C 0.4976(2) 0.5371(3) 0.4363(3) 0.090(2) Uani 1 1 d D . . . .
C32_7 C 0.5389(3) 0.5673(3) 0.4350(3) 0.098(3) Uani 1 1 d D . . . .
H32_7 H 0.532470 0.595601 0.446567 0.117 Uiso 1 1 calc R U . . .
C33_7 C 0.5890(3) 0.5572(3) 0.4174(3) 0.097(2) Uani 1 1 d D . . . .
H33_7 H 0.616861 0.577537 0.417395 0.117 Uiso 1 1 calc R U . . .
C34_7 C 0.5977(2) 0.5162(3) 0.3996(3) 0.089(2) Uani 1 1 d D . . . .
C35_7 C 0.5574(3) 0.4864(4) 0.4008(3) 0.104(3) Uani 1 1 d D . . . .
H35_7 H 0.563959 0.458530 0.388818 0.125 Uiso 1 1 calc R U . . .
C36_7 C 0.5072(3) 0.4959(4) 0.4193(3) 0.102(3) Uani 1 1 d D . . . .
H36_7 H 0.479678 0.474549 0.420200 0.122 Uiso 1 1 calc R U . . .
C37_7 C 0.7091(3) 0.4333(3) 0.3089(3) 0.102(3) Uani 1 1 d D . . . .
C38_7 C 0.6904(3) 0.4594(4) 0.2648(3) 0.128(4) Uani 1 1 d D . . . .
H38_7 H 0.699590 0.447701 0.238083 0.154 Uiso 1 1 calc R U . . .
C39_7 C 0.6581(3) 0.5029(4) 0.2597(3) 0.122(4) Uani 1 1 d D . . . .
C40_7 C 0.6419(3) 0.5198(4) 0.2982(3) 0.106(3) Uani 1 1 d D . . . .
H40_7 H 0.619510 0.549739 0.294090 0.127 Uiso 1 1 calc R U . . .
C41_7 C 0.6599(3) 0.4910(3) 0.3434(3) 0.097(3) Uani 1 1 d D . . . .
C42_7 C 0.6936(3) 0.4476(3) 0.3494(3) 0.096(2) Uani 1 1 d D . . . .
H42_7 H 0.705558 0.428376 0.380477 0.116 Uiso 1 1 calc R U . . .
O1_8 O 0.8244(7) 0.0147(7) 0.4971(7) 0.339(9) Uani 1 1 d D U . . .
N1_8 N 0.8340(3) -0.0271(5) 0.4894(4) 0.148(4) Uani 1 1 d D U . . .
O2_8 O 0.8644(3) -0.0626(4) 0.5157(3) 0.176(4) Uani 1 1 d D U . . .
O3_8 O 0.8239(6) -0.0310(8) 0.4480(5) 0.298(8) Uani 1 1 d D U . . .
O1_9 O 0.9482(3) 0.7655(3) 0.2650(3) 0.129(2) Uani 1 1 d D U . . .
N1_9 N 0.9906(3) 0.7879(4) 0.2616(3) 0.114(2) Uani 1 1 d D U . . .
O2_9 O 0.9969(2) 0.7971(2) 0.2979(2) 0.0952(16) Uani 1 1 d D U . . .
O3_9 O 1.0225(3) 0.8047(6) 0.2219(3) 0.198(5) Uani 1 1 d D U . . .
O1_10 O -0.0185(5) 0.2500(4) 0.9671(4) 0.190(5) Uani 1 1 d D U . . .
N1_10 N 0.0266(6) 0.2691(7) 0.9482(6) 0.213(7) Uani 1 1 d D U . . .
O2_10 O 0.0394(5) 0.3146(5) 0.9443(5) 0.228(5) Uani 1 1 d D U . . .
O3_10 O 0.0583(6) 0.2367(6) 0.9381(5) 0.253(6) Uani 1 1 d D U . . .
O1_11 O 0.0650(2) 0.6060(3) 0.5676(3) 0.115(2) Uani 1 1 d D U . . .
N1_11 N 0.0821(3) 0.5585(4) 0.5732(3) 0.117(3) Uani 1 1 d D U . . .
O2_11 O 0.0576(4) 0.5152(3) 0.6052(4) 0.199(5) Uani 1 1 d D U . . .
O3_11 O 0.1267(2) 0.5572(3) 0.5493(2) 0.1071(19) Uani 1 1 d D U . . .
S1_12 S 0.46465(18) 0.6635(2) 0.5133(2) 0.1972(18) Uani 1 1 d D U . . .
O1_12 O 0.4599(3) 0.6457(4) 0.4726(3) 0.148(3) Uani 1 1 d D U . . .
C1_12 C 0.4788(7) 0.7319(5) 0.4851(6) 0.223(7) Uani 1 1 d D U . . .
H1A_12 H 0.481923 0.743911 0.511354 0.334 Uiso 1 1 calc R U . . .
H1B_12 H 0.511261 0.739812 0.459740 0.334 Uiso 1 1 calc R U . . .
H1C_12 H 0.451370 0.751973 0.467858 0.334 Uiso 1 1 calc R U . . .
C2_12 C 0.4034(5) 0.6632(6) 0.5457(5) 0.187(6) Uani 1 1 d D U . . .
H2A_12 H 0.403848 0.674509 0.572976 0.281 Uiso 1 1 calc R U . . .
H2B_12 H 0.383420 0.689154 0.521725 0.281 Uiso 1 1 calc R U . . .
H2C_12 H 0.387860 0.625701 0.560985 0.281 Uiso 1 1 calc R U . . .
S1_13 S 0.36655(15) 0.77238(18) 0.18764(17) 0.1886(19) Uani 1 1 d D U . . .
O1_13 O 0.3259(3) 0.8082(3) 0.1639(3) 0.149(3) Uani 1 1 d D U . . .
C1_13 C 0.4206(4) 0.8138(6) 0.1573(5) 0.189(6) Uani 1 1 d D U . . .
H1A_13 H 0.449935 0.793438 0.170635 0.284 Uiso 1 1 calc R U . . .
H1B_13 H 0.426669 0.824822 0.120177 0.284 Uiso 1 1 calc R U . . .
H1C_13 H 0.416438 0.846991 0.163573 0.284 Uiso 1 1 calc R U . . .
C2_13 C 0.3560(6) 0.7586(9) 0.2483(4) 0.260(11) Uani 1 1 d D U . . .
H2A_13 H 0.382867 0.735021 0.263835 0.390 Uiso 1 1 calc R U . . .
H2B_13 H 0.356151 0.793324 0.251828 0.390 Uiso 1 1 calc R U . . .
H2C_13 H 0.322499 0.739187 0.265926 0.390 Uiso 1 1 calc R U . . .
S1_14 S 0.12517(18) 0.76211(16) 0.10575(15) 0.1551(12) Uani 1 1 d D U . . .
O1_14 O 0.1548(4) 0.7941(3) 0.1229(3) 0.159(3) Uani 1 1 d D U . . .
C1_14 C 0.0648(5) 0.7798(8) 0.1180(6) 0.201(6) Uani 1 1 d D U . . .
H1A_14 H 0.048446 0.784182 0.089874 0.302 Uiso 1 1 calc R U . . .
H1B_14 H 0.064089 0.814902 0.120864 0.302 Uiso 1 1 calc R U . . .
H1C_14 H 0.046128 0.750692 0.150394 0.302 Uiso 1 1 calc R U . . .
C2_14 C 0.1399(6) 0.7920(6) 0.0402(4) 0.176(5) Uani 1 1 d D U . . .
H2A_14 H 0.114834 0.779273 0.027493 0.264 Uiso 1 1 calc R U . . .
H2B_14 H 0.174311 0.781484 0.028208 0.264 Uiso 1 1 calc R U . . .
H2C_14 H 0.139209 0.832482 0.027166 0.264 Uiso 1 1 calc R U . . .
S1_15 S 0.52118(13) 0.91423(13) 0.02877(17) 0.1563(14) Uani 1 1 d D U . . .
O1_15 O 0.5617(3) 0.9595(3) -0.0018(3) 0.152(3) Uani 1 1 d D U . . .
C1_15 C 0.4785(4) 0.9223(5) -0.0076(5) 0.168(5) Uani 1 1 d D U . . .
H1A_15 H 0.451400 0.893129 0.011506 0.251 Uiso 1 1 calc R U . . .
H1B_15 H 0.463289 0.958743 -0.016191 0.251 Uiso 1 1 calc R U . . .
H1C_15 H 0.495735 0.919761 -0.039383 0.251 Uiso 1 1 calc R U . . .
C2_15 C 0.5460(4) 0.8527(4) 0.0338(7) 0.188(7) Uani 1 1 d D U . . .
H2A_15 H 0.519480 0.823081 0.053820 0.283 Uiso 1 1 calc R U . . .
H2B_15 H 0.558030 0.854461 -0.000714 0.283 Uiso 1 1 calc R U . . .
H2C_15 H 0.574811 0.845067 0.051136 0.283 Uiso 1 1 calc R U . . .
S1_16 S -0.1148(3) 0.0360(3) 0.9496(2) 0.241(2) Uani 1 1 d D U . . .
O1_16 O -0.1031(3) 0.0406(4) 0.8933(3) 0.162(3) Uani 1 1 d D U . . .
C1_16 C -0.0831(7) 0.0697(7) 0.9675(6) 0.235(8) Uani 1 1 d D U . . .
H1A_16 H -0.097001 0.060513 1.003961 0.353 Uiso 1 1 calc R U . . .
H1B_16 H -0.047006 0.059800 0.962927 0.353 Uiso 1 1 calc R U . . .
H1C_16 H -0.085633 0.109632 0.946759 0.353 Uiso 1 1 calc R U . . .
C2_16 C -0.1719(6) 0.0616(7) 0.9435(7) 0.234(8) Uani 1 1 d D U . . .
H2A_16 H -0.189446 0.063681 0.975453 0.351 Uiso 1 1 calc R U . . .
H2B_16 H -0.168114 0.098881 0.914882 0.351 Uiso 1 1 calc R U . . .
H2C_16 H -0.192133 0.037491 0.936598 0.351 Uiso 1 1 calc R U . . .
S1_17 S 0.3167(3) 0.6736(2) 0.9802(2) 0.314(5) Uani 1 1 d D U . . .
O1_17 O 0.2878(4) 0.6312(3) 1.0295(3) 0.183(4) Uani 1 1 d D U . . .
C1_17 C 0.3541(7) 0.6437(6) 0.9483(6) 0.252(9) Uani 1 1 d D U . . .
H1A_17 H 0.373055 0.672238 0.915637 0.378 Uiso 1 1 calc R U . . .
H1B_17 H 0.378329 0.620871 0.968755 0.378 Uiso 1 1 calc R U . . .
H1C_17 H 0.333254 0.620227 0.941208 0.378 Uiso 1 1 calc R U . . .
C2_17 C 0.2802(7) 0.7211(6) 0.9481(5) 0.271(11) Uani 1 1 d D U . . .
H2A_17 H 0.301282 0.748068 0.915867 0.407 Uiso 1 1 calc R U . . .
H2B_17 H 0.254222 0.703664 0.940328 0.407 Uiso 1 1 calc R U . . .
H2C_17 H 0.263306 0.740143 0.968814 0.407 Uiso 1 1 calc R U . . .
O1_18 O 0.1782(4) -0.4997(4) 1.2586(3) 0.170(3) Uani 1 1 d D U . . .
N1_18 N 0.1392(4) -0.5262(5) 1.2776(4) 0.153(4) Uani 1 1 d D U . . .
O2_18 O 0.1175(4) -0.5412(4) 1.2503(3) 0.177(4) Uani 1 1 d D U . . .
O3_18 O 0.1257(3) -0.5525(4) 1.3257(3) 0.159(3) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1_1 N1_4 2.005(6) . ?
Pd1_1 N5_7 2.016(6) . ?
Pd1_1 N1_6 2.021(6) . ?
Pd1_1 N3_5 2.027(6) . ?
Pd2_2 N1_5_$1 2.003(7) 2_656 ?
Pd2_2 N1_7 2.003(6) . ?
Pd2_2 N3_6_$1 2.008(6) 2_656 ?
Pd2_2 N3_4 2.010(7) . ?
Pd3_3 N3_7 2.014(7) . ?
Pd3_3 N5_5_$1 2.020(8) 2_656 ?
Pd3_3 N5_6 2.031(7) . ?
Pd3_3 N5_4_$1 2.030(6) 2_656 ?
O1_4 C6_4 1.219(9) . ?
N1_4 C5_4 1.302(7) . ?
N1_4 C1_4 1.346(8) . ?
C1_4 C2_4 1.365(9) . ?
C1_4 H1_4 0.9500 . ?
O2_4 C10_4 1.387(10) . ?
O2_4 C37_4 1.384(10) . ?
N2_4 C6_4 1.340(9) . ?
N2_4 C7_4 1.383(9) . ?
N2_4 H2N_4 0.8800 . ?
C2_4 C3_4 1.397(8) . ?
C2_4 H2_4 0.9500 . ?
O3_4 C18_4 1.232(7) . ?
N3_4 C13_4 1.312(8) . ?
N3_4 C17_4 1.338(7) . ?
C3_4 C4_4 1.390(8) . ?
C3_4 H3_4 0.9500 . ?
O4_4 C39_4 1.396(11) . ?
O4_4 C22_4 1.410(10) . ?
N4_4 C18_4 1.341(8) . ?
N4_4 C19_4 1.410(8) . ?
N4_4 H4_4 0.8800 . ?
C4_4 C5_4 1.395(7) . ?
C4_4 C6_4 1.507(8) . ?
O5_4 C30_4 1.240(7) . ?
N5_4 C25_4 1.324(8) . ?
N5_4 C29_4 1.323(7) . ?
C5_4 H5_4 0.9500 . ?
O6_4 C41_4 1.387(10) . ?
O6_4 C34_4 1.402(8) . ?
N6_4 C30_4 1.348(8) . ?
N6_4 C31_4 1.415(8) . ?
N6_4 H6_4 0.8800 . ?
C7_4 C12_4 1.370(9) . ?
C7_4 C8_4 1.384(9) . ?
C8_4 C9_4 1.387(8) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.403(9) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.379(10) . ?
C11_4 C12_4 1.387(8) . ?
C11_4 H11_4 0.9500 . ?
C12_4 H12_4 0.9500 . ?
C13_4 C14_4 1.397(9) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.371(8) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.382(8) . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.378(7) . ?
C16_4 C18_4 1.495(7) . ?
C17_4 H17_4 0.9500 . ?
C19_4 C24_4 1.384(8) . ?
C19_4 C20_4 1.385(8) . ?
C20_4 C21_4 1.384(8) . ?
C20_4 H20_4 0.9500 . ?
C21_4 C22_4 1.387(9) . ?
C21_4 H21_4 0.9500 . ?
C22_4 C23_4 1.363(9) . ?
C23_4 C24_4 1.394(8) . ?
C23_4 H23_4 0.9500 . ?
C24_4 H24_4 0.9500 . ?
C25_4 C26_4 1.370(9) . ?
C25_4 H25_4 0.9500 . ?
C26_4 C27_4 1.391(7) . ?
C26_4 H26_4 0.9500 . ?
C27_4 C28_4 1.390(8) . ?
C27_4 H27_4 0.9500 . ?
C28_4 C29_4 1.388(7) . ?
C28_4 C30_4 1.494(7) . ?
C29_4 H29_4 0.9500 . ?
C31_4 C36_4 1.374(8) . ?
C31_4 C32_4 1.381(8) . ?
C32_4 C33_4 1.392(7) . ?
C32_4 H32_4 0.9500 . ?
C33_4 C34_4 1.360(8) . ?
C33_4 H33_4 0.9500 . ?
C34_4 C35_4 1.382(9) . ?
C35_4 C36_4 1.410(8) . ?
C35_4 H35_4 0.9500 . ?
C36_4 H36_4 0.9500 . ?
C37_4 C42_4 1.381(9) . ?
C37_4 C38_4 1.392(9) . ?
C38_4 C39_4 1.394(9) . ?
C38_4 H38_4 0.9500 . ?
C39_4 C40_4 1.389(8) . ?
C40_4 C41_4 1.374(9) . ?
C40_4 H40_4 0.9500 . ?
C41_4 C42_4 1.392(8) . ?
C42_4 H42_4 0.9500 . ?
O1_5 C6_5 1.239(8) . ?
N1_5 C5_5 1.341(7) . ?
N1_5 C1_5 1.345(7) . ?
C1_5 C2_5 1.383(9) . ?
C1_5 H1_5 0.9500 . ?
O2_5 C10_5 1.391(8) . ?
O2_5 C37_5 1.403(8) . ?
N2_5 C6_5 1.343(8) . ?
N2_5 C7_5 1.422(8) . ?
N2_5 H2N_5 0.8800 . ?
C2_5 C3_5 1.374(8) . ?
C2_5 H2_5 0.9500 . ?
O3_5 C18_5 1.238(7) . ?
N3_5 C17_5 1.337(7) . ?
N3_5 C13_5 1.347(7) . ?
C3_5 C4_5 1.398(8) . ?
C3_5 H3_5 0.9500 . ?
O4_5 C39_5 1.374(8) . ?
O4_5 C22_5 1.393(8) . ?
N4_5 C18_5 1.347(8) . ?
N4_5 C19_5 1.413(8) . ?
N4_5 H4_5 0.8800 . ?
C4_5 C5_5 1.386(7) . ?
C4_5 C6_5 1.483(8) . ?
O5_5 C30_5 1.234(9) . ?
N5_5 C25_5 1.297(8) . ?
N5_5 C29_5 1.346(8) . ?
C5_5 H5_5 0.9500 . ?
O6_5 C41_5 1.384(9) . ?
O6_5 C34_5 1.405(9) . ?
N6_5 C30_5 1.366(9) . ?
N6_5 C31_5 1.412(8) . ?
N6_5 H6_5 0.8800 . ?
C7_5 C8_5 1.381(8) . ?
C7_5 C12_5 1.391(8) . ?
C8_5 C9_5 1.386(8) . ?
C8_5 H8_5 0.9500 . ?
C9_5 C10_5 1.386(8) . ?
C9_5 H9_5 0.9500 . ?
C10_5 C11_5 1.388(8) . ?
C11_5 C12_5 1.381(7) . ?
C11_5 H11_5 0.9500 . ?
C12_5 H12_5 0.9500 . ?
C13_5 C14_5 1.375(9) . ?
C13_5 H13_5 0.9500 . ?
C14_5 C15_5 1.404(8) . ?
C14_5 H14_5 0.9500 . ?
C15_5 C16_5 1.387(7) . ?
C15_5 H15_5 0.9500 . ?
C16_5 C17_5 1.376(7) . ?
C16_5 C18_5 1.492(7) . ?
C17_5 H17_5 0.9500 . ?
C19_5 C20_5 1.385(8) . ?
C19_5 C24_5 1.408(8) . ?
C20_5 C21_5 1.389(8) . ?
C20_5 H20_5 0.9500 . ?
C21_5 C22_5 1.378(8) . ?
C21_5 H21_5 0.9500 . ?
C22_5 C23_5 1.377(8) . ?
C23_5 C24_5 1.379(7) . ?
C23_5 H23_5 0.9500 . ?
C24_5 H24_5 0.9500 . ?
C25_5 C26_5 1.385(10) . ?
C25_5 H25_5 0.9500 . ?
C26_5 C27_5 1.393(8) . ?
C26_5 H26_5 0.9500 . ?
C27_5 C28_5 1.388(8) . ?
C27_5 H27_5 0.9500 . ?
C28_5 C29_5 1.379(8) . ?
C28_5 C30_5 1.490(8) . ?
C29_5 H29_5 0.9500 . ?
C31_5 C32_5 1.381(9) . ?
C31_5 C36_5 1.379(9) . ?
C32_5 C33_5 1.392(8) . ?
C32_5 H32_5 0.9500 . ?
C33_5 C34_5 1.374(9) . ?
C33_5 H33_5 0.9500 . ?
C34_5 C35_5 1.382(9) . ?
C35_5 C36_5 1.400(8) . ?
C35_5 H35_5 0.9500 . ?
C36_5 H36_5 0.9500 . ?
C37_5 C42_5 1.377(8) . ?
C37_5 C38_5 1.380(8) . ?
C38_5 C39_5 1.370(8) . ?
C38_5 H38_5 0.9500 . ?
C39_5 C40_5 1.378(8) . ?
C40_5 C41_5 1.379(8) . ?
C40_5 H40_5 0.9500 . ?
C41_5 C42_5 1.387(8) . ?
C42_5 H42_5 0.9500 . ?
O1_6 C6_6 1.230(8) . ?
N1_6 C5_6 1.322(7) . ?
N1_6 C1_6 1.336(8) . ?
C1_6 C2_6 1.366(9) . ?
C1_6 H1_6 0.9500 . ?
O2_6 C37_6 1.374(9) . ?
O2_6 C10_6 1.400(9) . ?
N2_6 C6_6 1.338(9) . ?
N2_6 C7_6 1.410(9) . ?
N2_6 H2N_6 0.8800 . ?
C2_6 C3_6 1.391(8) . ?
C2_6 H2_6 0.9500 . ?
O3_6 C18_6 1.219(8) . ?
N3_6 C13_6 1.336(7) . ?
N3_6 C17_6 1.338(7) . ?
C3_6 C4_6 1.384(8) . ?
C3_6 H3_6 0.9500 . ?
O4_6 C22_6 1.360(10) . ?
O4_6 C39_6 1.365(10) . ?
N4_6 C18_6 1.321(8) . ?
N4_6 C19_6 1.443(9) . ?
N4_6 H4_6 0.8800 . ?
C4_6 C5_6 1.376(7) . ?
C4_6 C6_6 1.509(8) . ?
O5_6 C30_6 1.223(8) . ?
N5_6 C25_6 1.321(8) . ?
N5_6 C29_6 1.342(7) . ?
C5_6 H5_6 0.9500 . ?
O6_6 C41_6 1.352(9) . ?
O6_6 C34_6 1.419(9) . ?
N6_6 C30_6 1.318(9) . ?
N6_6 C31_6 1.425(8) . ?
N6_6 H6_6 0.8800 . ?
C7_6 C12_6 1.388(9) . ?
C7_6 C8_6 1.401(9) . ?
C8_6 C9_6 1.405(8) . ?
C8_6 H8_6 0.9500 . ?
C9_6 C10_6 1.366(9) . ?
C9_6 H9_6 0.9500 . ?
C10_6 C11_6 1.382(9) . ?
C11_6 C12_6 1.393(8) . ?
C11_6 H11_6 0.9500 . ?
C12_6 H12_6 0.9500 . ?
C13_6 C14_6 1.377(9) . ?
C13_6 H13_6 0.9500 . ?
C14_6 C15_6 1.376(8) . ?
C14_6 H14_6 0.9500 . ?
C15_6 C16_6 1.356(8) . ?
C15_6 H15_6 0.9500 . ?
C16_6 C17_6 1.383(7) . ?
C16_6 C18_6 1.472(8) . ?
C17_6 H17_6 0.9500 . ?
C19_6 C20_6 1.361(9) . ?
C19_6 C24_6 1.402(9) . ?
C20_6 C21_6 1.387(9) . ?
C20_6 H20_6 0.9500 . ?
C21_6 C22_6 1.357(9) . ?
C21_6 H21_6 0.9500 . ?
C22_6 C23_6 1.384(9) . ?
C23_6 C24_6 1.382(8) . ?
C23_6 H23_6 0.9500 . ?
C24_6 H24_6 0.9500 . ?
C25_6 C26_6 1.363(10) . ?
C25_6 H25_6 0.9500 . ?
C26_6 C27_6 1.411(8) . ?
C26_6 H26_6 0.9500 . ?
C27_6 C28_6 1.381(8) . ?
C27_6 H27_6 0.9500 . ?
C28_6 C29_6 1.376(7) . ?
C28_6 C30_6 1.519(8) . ?
C29_6 H29_6 0.9500 . ?
C31_6 C32_6 1.387(8) . ?
C31_6 C36_6 1.401(9) . ?
C32_6 C33_6 1.376(8) . ?
C32_6 H32_6 0.9500 . ?
C33_6 C34_6 1.376(9) . ?
C33_6 H33_6 0.9500 . ?
C34_6 C35_6 1.370(9) . ?
C35_6 C36_6 1.391(8) . ?
C35_6 H35_6 0.9500 . ?
C36_6 H36_6 0.9500 . ?
C37_6 C38_6 1.379(8) . ?
C37_6 C42_6 1.392(8) . ?
C38_6 C39_6 1.372(8) . ?
C38_6 H38_6 0.9500 . ?
C39_6 C40_6 1.389(8) . ?
C40_6 C41_6 1.372(8) . ?
C40_6 H40_6 0.9500 . ?
C41_6 C42_6 1.375(8) . ?
C42_6 H42_6 0.9500 . ?
O1_7 C6_7 1.235(7) . ?
N1_7 C5_7 1.342(7) . ?
N1_7 C1_7 1.349(7) . ?
C1_7 C2_7 1.363(9) . ?
C1_7 H1_7 0.9500 . ?
O2_7 C37_7 1.362(8) . ?
O2_7 C10_7 1.407(8) . ?
N2_7 C6_7 1.348(8) . ?
N2_7 C7_7 1.420(8) . ?
N2_7 H2N_7 0.8800 . ?
C2_7 C3_7 1.392(7) . ?
C2_7 H2_7 0.9500 . ?
O3_7 C18_7 1.224(8) . ?
N3_7 C13_7 1.331(8) . ?
N3_7 C17_7 1.335(8) . ?
C3_7 C4_7 1.392(8) . ?
C3_7 H3_7 0.9500 . ?
O4_7 C22_7 1.400(9) . ?
O4_7 C39_7 1.387(8) . ?
N4_7 C18_7 1.352(9) . ?
N4_7 C19_7 1.437(9) . ?
N4_7 H4_7 0.8800 . ?
C4_7 C5_7 1.387(7) . ?
C4_7 C6_7 1.508(7) . ?
O5_7 C30_7 1.230(7) . ?
N5_7 C29_7 1.334(7) . ?
N5_7 C25_7 1.336(8) . ?
C5_7 H5_7 0.9500 . ?
O6_7 C41_7 1.374(8) . ?
O6_7 C34_7 1.383(7) . ?
N6_7 C30_7 1.367(8) . ?
N6_7 C31_7 1.419(7) . ?
N6_7 H6_7 0.8800 . ?
C7_7 C8_7 1.372(8) . ?
C7_7 C12_7 1.405(8) . ?
C8_7 C9_7 1.388(7) . ?
C8_7 H8_7 0.9500 . ?
C9_7 C10_7 1.375(8) . ?
C9_7 H9_7 0.9500 . ?
C10_7 C11_7 1.367(8) . ?
C11_7 C12_7 1.385(7) . ?
C11_7 H11_7 0.9500 . ?
C12_7 H12_7 0.9500 . ?
C13_7 C14_7 1.392(9) . ?
C13_7 H13_7 0.9500 . ?
C14_7 C15_7 1.360(8) . ?
C14_7 H14_7 0.9500 . ?
C15_7 C16_7 1.397(8) . ?
C15_7 H15_7 0.9500 . ?
C16_7 C17_7 1.388(7) . ?
C16_7 C18_7 1.486(8) . ?
C17_7 H17_7 0.9500 . ?
C19_7 C20_7 1.384(9) . ?
C19_7 C24_7 1.394(9) . ?
C20_7 C21_7 1.386(8) . ?
C20_7 H20_7 0.9500 . ?
C21_7 C22_7 1.359(9) . ?
C21_7 H21_7 0.9500 . ?
C22_7 C23_7 1.380(9) . ?
C23_7 C24_7 1.378(8) . ?
C23_7 H23_7 0.9500 . ?
C24_7 H24_7 0.9500 . ?
C25_7 C26_7 1.353(9) . ?
C25_7 H25_7 0.9500 . ?
C26_7 C27_7 1.403(7) . ?
C26_7 H26_7 0.9500 . ?
C27_7 C28_7 1.390(8) . ?
C27_7 H27_7 0.9500 . ?
C28_7 C29_7 1.388(7) . ?
C28_7 C30_7 1.491(7) . ?
C29_7 H29_7 0.9500 . ?
C31_7 C36_7 1.390(8) . ?
C31_7 C32_7 1.394(8) . ?
C32_7 C33_7 1.382(7) . ?
C32_7 H32_7 0.9500 . ?
C33_7 C34_7 1.399(8) . ?
C33_7 H33_7 0.9500 . ?
C34_7 C35_7 1.365(8) . ?
C35_7 C36_7 1.385(7) . ?
C35_7 H35_7 0.9500 . ?
C36_7 H36_7 0.9500 . ?
C37_7 C38_7 1.371(7) . ?
C37_7 C42_7 1.384(7) . ?
C38_7 C39_7 1.379(8) . ?
C38_7 H38_7 0.9500 . ?
C39_7 C40_7 1.376(8) . ?
C40_7 C41_7 1.396(7) . ?
C40_7 H40_7 0.9500 . ?
C41_7 C42_7 1.399(7) . ?
C42_7 H42_7 0.9500 . ?
O1_8 N1_8 1.237(11) . ?
N1_8 O2_8 1.306(9) . ?
N1_8 O3_8 1.357(10) . ?
O1_9 N1_9 1.280(8) . ?
N1_9 O3_9 1.206(8) . ?
N1_9 O2_9 1.248(8) . ?
O1_10 N1_10 1.249(12) . ?
N1_10 O2_10 1.237(12) . ?
N1_10 O3_10 1.257(12) . ?
O1_11 N1_11 1.278(8) . ?
N1_11 O2_11 1.240(9) . ?
N1_11 O3_11 1.252(8) . ?
S1_12 O1_12 1.505(8) . ?
S1_12 C1_12 1.677(11) . ?
S1_12 C2_12 1.703(11) . ?
C1_12 H1A_12 0.9800 . ?
C1_12 H1B_12 0.9800 . ?
C1_12 H1C_12 0.9800 . ?
C2_12 H2A_12 0.9800 . ?
C2_12 H2B_12 0.9800 . ?
C2_12 H2C_12 0.9800 . ?
S1_13 O1_13 1.487(7) . ?
S1_13 C2_13 1.625(12) . ?
S1_13 C1_13 1.700(10) . ?
C1_13 H1A_13 0.9800 . ?
C1_13 H1B_13 0.9800 . ?
C1_13 H1C_13 0.9800 . ?
C2_13 H2A_13 0.9800 . ?
C2_13 H2B_13 0.9800 . ?
C2_13 H2C_13 0.9800 . ?
S1_14 O1_14 1.503(7) . ?
S1_14 C1_14 1.661(11) . ?
S1_14 C2_14 1.701(10) . ?
C1_14 H1A_14 0.9800 . ?
C1_14 H1B_14 0.9800 . ?
C1_14 H1C_14 0.9800 . ?
C2_14 H2A_14 0.9800 . ?
C2_14 H2B_14 0.9800 . ?
C2_14 H2C_14 0.9800 . ?
S1_15 O1_15 1.498(7) . ?
S1_15 C1_15 1.677(10) . ?
S1_15 C2_15 1.693(10) . ?
C1_15 H1A_15 0.9800 . ?
C1_15 H1B_15 0.9800 . ?
C1_15 H1C_15 0.9800 . ?
C2_15 H2A_15 0.9800 . ?
C2_15 H2B_15 0.9800 . ?
C2_15 H2C_15 0.9800 . ?
S1_16 O1_16 1.574(8) . ?
S1_16 C1_16 1.591(11) . ?
S1_16 C2_16 1.646(11) . ?
C1_16 H1A_16 0.9800 . ?
C1_16 H1B_16 0.9800 . ?
C1_16 H1C_16 0.9800 . ?
C2_16 H2A_16 0.9800 . ?
C2_16 H2B_16 0.9800 . ?
C2_16 H2C_16 0.9800 . ?
S1_17 O1_17 1.474(7) . ?
S1_17 C2_17 1.632(12) . ?
S1_17 C1_17 1.636(11) . ?
C1_17 H1A_17 0.9800 . ?
C1_17 H1B_17 0.9800 . ?
C1_17 H1C_17 0.9800 . ?
C2_17 H2A_17 0.9800 . ?
C2_17 H2B_17 0.9800 . ?
C2_17 H2C_17 0.9800 . ?
O1_18 N1_18 1.183(9) . ?
N1_18 O3_18 1.255(9) . ?
N1_18 O2_18 1.289(10) . ?

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_4 Pd1_1 N5_7 90.1(3) . . ?
N1_4 Pd1_1 N1_6 178.2(3) . . ?
N5_7 Pd1_1 N1_6 90.9(3) . . ?
N1_4 Pd1_1 N3_5 90.0(2) . . ?
N5_7 Pd1_1 N3_5 175.2(3) . . ?
N1_6 Pd1_1 N3_5 88.8(3) . . ?
N1_5 Pd2_2 N1_7 90.3(3) 2_656 . ?
N1_5 Pd2_2 N3_6_$1 91.6(3) 2_656 2_656 ?
N1_7 Pd2_2 N3_6_$1 177.9(3) . 2_656 ?
N1_5 Pd2_2 N3_4 177.8(3) 2_656 . ?
N1_7 Pd2_2 N3_4 90.7(2) . . ?
N3_6 Pd2_2 N3_4 87.4(3) 2_656 . ?
N3_7 Pd3_3 N5_5_$1 89.5(3) . 2_656 ?
N3_7 Pd3_3 N5_6 90.1(3) . . ?
N5_5 Pd3_3 N5_6 176.2(3) 2_656 . ?
N3_7 Pd3_3 N5_4_$1 175.5(3) . 2_656 ?
N5_5 Pd3_3 N5_4_$1 89.9(3) 2_656 2_656 ?
N5_6 Pd3_3 N5_4_$1 90.3(3) . 2_656 ?
C5_4 N1_4 C1_4 117.4(7) . . ?
C5_4 N1_4 Pd1_1 121.6(6) . . ?
C1_4 N1_4 Pd1_1 120.9(5) . . ?
N1_4 C1_4 C2_4 124.0(7) . . ?
N1_4 C1_4 H1_4 118.0 . . ?
C2_4 C1_4 H1_4 118.0 . . ?
C10_4 O2_4 C37_4 116.8(8) . . ?
C6_4 N2_4 C7_4 130.0(10) . . ?
C6_4 N2_4 H2N_4 115.0 . . ?
C7_4 N2_4 H2N_4 115.0 . . ?
C1_4 C2_4 C3_4 118.6(8) . . ?
C1_4 C2_4 H2_4 120.7 . . ?
C3_4 C2_4 H2_4 120.7 . . ?
C13_4 N3_4 C17_4 117.3(7) . . ?
C13_4 N3_4 Pd2_2 124.2(5) . . ?
C17_4 N3_4 Pd2_2 118.5(5) . . ?
C4_4 C3_4 C2_4 117.6(7) . . ?
C4_4 C3_4 H3_4 121.2 . . ?
C2_4 C3_4 H3_4 121.2 . . ?
C39_4 O4_4 C22_4 113.5(10) . . ?
C18_4 N4_4 C19_4 128.2(7) . . ?
C18_4 N4_4 H4_4 115.9 . . ?
C19_4 N4_4 H4_4 115.9 . . ?
C3_4 C4_4 C5_4 118.8(6) . . ?
C3_4 C4_4 C6_4 125.7(7) . . ?
C5_4 C4_4 C6_4 115.4(7) . . ?
C25_4 N5_4 C29_4 119.4(6) . . ?
C25_4 N5_4 Pd3_3_$1 123.7(5) . 2_656 ?
C29_4 N5_4 Pd3_3_$1 116.9(5) . 2_656 ?
N1_4 C5_4 C4_4 123.6(7) . . ?
N1_4 C5_4 H5_4 118.2 . . ?
C4_4 C5_4 H5_4 118.2 . . ?
C41_4 O6_4 C34_4 121.1(7) . . ?
C30_4 N6_4 C31_4 127.0(7) . . ?
C30_4 N6_4 H6_4 116.5 . . ?
C31_4 N6_4 H6_4 116.5 . . ?
O1_4 C6_4 N2_4 123.8(8) . . ?
O1_4 C6_4 C4_4 119.1(8) . . ?
N2_4 C6_4 C4_4 117.2(8) . . ?
C12_4 C7_4 N2_4 123.1(10) . . ?
C12_4 C7_4 C8_4 118.8(8) . . ?
N2_4 C7_4 C8_4 118.0(10) . . ?
C7_4 C8_4 C9_4 122.5(9) . . ?
C7_4 C8_4 H8_4 118.8 . . ?
C9_4 C8_4 H8_4 118.8 . . ?
C8_4 C9_4 C10_4 117.5(9) . . ?
C8_4 C9_4 H9_4 121.3 . . ?
C10_4 C9_4 H9_4 121.3 . . ?
C11_4 C10_4 O2_4 119.5(12) . . ?
C11_4 C10_4 C9_4 120.4(8) . . ?
O2_4 C10_4 C9_4 120.1(11) . . ?
C10_4 C11_4 C12_4 120.3(9) . . ?
C10_4 C11_4 H11_4 119.9 . . ?
C12_4 C11_4 H11_4 119.8 . . ?
C7_4 C12_4 C11_4 120.5(9) . . ?
C7_4 C12_4 H12_4 119.7 . . ?
C11_4 C12_4 H12_4 119.7 . . ?
N3_4 C13_4 C14_4 124.9(7) . . ?
N3_4 C13_4 H13_4 117.6 . . ?
C14_4 C13_4 H13_4 117.6 . . ?
C15_4 C14_4 C13_4 115.5(8) . . ?
C15_4 C14_4 H14_4 122.2 . . ?
C13_4 C14_4 H14_4 122.2 . . ?
C14_4 C15_4 C16_4 121.9(7) . . ?
C14_4 C15_4 H15_4 119.1 . . ?
C16_4 C15_4 H15_4 119.1 . . ?
C15_4 C16_4 C17_4 116.6(6) . . ?
C15_4 C16_4 C18_4 123.3(7) . . ?
C17_4 C16_4 C18_4 120.1(7) . . ?
N3_4 C17_4 C16_4 123.7(7) . . ?
N3_4 C17_4 H17_4 118.1 . . ?
C16_4 C17_4 H17_4 118.1 . . ?
O3_4 C18_4 N4_4 124.8(7) . . ?
O3_4 C18_4 C16_4 120.8(7) . . ?
N4_4 C18_4 C16_4 114.2(7) . . ?
C24_4 C19_4 C20_4 119.6(7) . . ?
C24_4 C19_4 N4_4 123.3(7) . . ?
C20_4 C19_4 N4_4 117.0(8) . . ?
C21_4 C20_4 C19_4 121.2(8) . . ?
C21_4 C20_4 H20_4 119.4 . . ?
C19_4 C20_4 H20_4 119.4 . . ?
C20_4 C21_4 C22_4 117.5(8) . . ?
C20_4 C21_4 H21_4 121.2 . . ?
C22_4 C21_4 H21_4 121.2 . . ?
C23_4 C22_4 C21_4 122.7(8) . . ?
C23_4 C22_4 O4_4 118.4(10) . . ?
C21_4 C22_4 O4_4 118.9(9) . . ?
C22_4 C23_4 C24_4 118.9(8) . . ?
C22_4 C23_4 H23_4 120.6 . . ?
C24_4 C23_4 H23_4 120.6 . . ?
C19_4 C24_4 C23_4 120.0(8) . . ?
C19_4 C24_4 H24_4 120.0 . . ?
C23_4 C24_4 H24_4 120.0 . . ?
N5_4 C25_4 C26_4 122.0(7) . . ?
N5_4 C25_4 H25_4 119.0 . . ?
C26_4 C25_4 H25_4 119.0 . . ?
C25_4 C26_4 C27_4 120.0(7) . . ?
C25_4 C26_4 H26_4 120.0 . . ?
C27_4 C26_4 H26_4 120.0 . . ?
C26_4 C27_4 C28_4 117.4(7) . . ?
C26_4 C27_4 H27_4 121.3 . . ?
C28_4 C27_4 H27_4 121.3 . . ?
C29_4 C28_4 C27_4 118.8(6) . . ?
C29_4 C28_4 C30_4 116.2(6) . . ?
C27_4 C28_4 C30_4 124.9(6) . . ?
N5_4 C29_4 C28_4 122.4(7) . . ?
N5_4 C29_4 H29_4 118.8 . . ?
C28_4 C29_4 H29_4 118.8 . . ?
O5_4 C30_4 N6_4 124.2(7) . . ?
O5_4 C30_4 C28_4 119.0(7) . . ?
N6_4 C30_4 C28_4 116.8(7) . . ?
C36_4 C31_4 C32_4 120.1(6) . . ?
C36_4 C31_4 N6_4 121.5(7) . . ?
C32_4 C31_4 N6_4 118.3(7) . . ?
C31_4 C32_4 C33_4 120.5(7) . . ?
C31_4 C32_4 H32_4 119.8 . . ?
C33_4 C32_4 H32_4 119.8 . . ?
C34_4 C33_4 C32_4 118.9(7) . . ?
C34_4 C33_4 H33_4 120.5 . . ?
C32_4 C33_4 H33_4 120.5 . . ?
C33_4 C34_4 C35_4 122.2(7) . . ?
C33_4 C34_4 O6_4 121.2(8) . . ?
C35_4 C34_4 O6_4 116.4(8) . . ?
C34_4 C35_4 C36_4 118.2(8) . . ?
C34_4 C35_4 H35_4 120.9 . . ?
C36_4 C35_4 H35_4 120.9 . . ?
C31_4 C36_4 C35_4 120.0(7) . . ?
C31_4 C36_4 H36_4 120.0 . . ?
C35_4 C36_4 H36_4 120.0 . . ?
C42_4 C37_4 O2_4 118.5(11) . . ?
C42_4 C37_4 C38_4 121.9(9) . . ?
O2_4 C37_4 C38_4 119.5(11) . . ?
C39_4 C38_4 C37_4 119.1(9) . . ?
C39_4 C38_4 H38_4 120.5 . . ?
C37_4 C38_4 H38_4 120.5 . . ?
C38_4 C39_4 O4_4 122.8(10) . . ?
C38_4 C39_4 C40_4 120.4(9) . . ?
O4_4 C39_4 C40_4 116.7(10) . . ?
C41_4 C40_4 C39_4 118.3(9) . . ?
C41_4 C40_4 H40_4 120.8 . . ?
C39_4 C40_4 H40_4 120.8 . . ?
C40_4 C41_4 O6_4 122.6(9) . . ?
C40_4 C41_4 C42_4 123.3(9) . . ?
O6_4 C41_4 C42_4 114.0(10) . . ?
C37_4 C42_4 C41_4 117.0(9) . . ?
C37_4 C42_4 H42_4 121.5 . . ?
C41_4 C42_4 H42_4 121.5 . . ?
C5_5 N1_5 C1_5 117.3(7) . . ?
C5_5 N1_5 Pd2_2_$1 118.3(5) . 2_656 ?
C1_5 N1_5 Pd2_2_$1 124.4(5) . 2_656 ?
N1_5 C1_5 C2_5 122.8(7) . . ?
N1_5 C1_5 H1_5 118.6 . . ?
C2_5 C1_5 H1_5 118.6 . . ?
C10_5 O2_5 C37_5 114.4(7) . . ?
C6_5 N2_5 C7_5 126.0(7) . . ?
C6_5 N2_5 H2N_5 117.0 . . ?
C7_5 N2_5 H2N_5 117.0 . . ?
C3_5 C2_5 C1_5 119.3(7) . . ?
C3_5 C2_5 H2_5 120.4 . . ?
C1_5 C2_5 H2_5 120.4 . . ?
C17_5 N3_5 C13_5 119.4(6) . . ?
C17_5 N3_5 Pd1_1 118.7(5) . . ?
C13_5 N3_5 Pd1_1 121.9(5) . . ?
C2_5 C3_5 C4_5 119.1(7) . . ?
C2_5 C3_5 H3_5 120.4 . . ?
C4_5 C3_5 H3_5 120.4 . . ?
C39_5 O4_5 C22_5 117.5(6) . . ?
C18_5 N4_5 C19_5 129.2(7) . . ?
C18_5 N4_5 H4_5 115.4 . . ?
C19_5 N4_5 H4_5 115.4 . . ?
C5_5 C4_5 C3_5 117.6(6) . . ?
C5_5 C4_5 C6_5 115.7(7) . . ?
C3_5 C4_5 C6_5 126.6(7) . . ?
C25_5 N5_5 C29_5 119.5(8) . . ?
C25_5 N5_5 Pd3_3_$1 122.4(6) . 2_656 ?
C29_5 N5_5 Pd3_3_$1 118.1(6) . 2_656 ?
N1_5 C5_5 C4_5 123.9(7) . . ?
N1_5 C5_5 H5_5 118.1 . . ?
C4_5 C5_5 H5_5 118.1 . . ?
C41_5 O6_5 C34_5 117.8(7) . . ?
C30_5 N6_5 C31_5 127.1(9) . . ?
C30_5 N6_5 H6_5 116.4 . . ?
C31_5 N6_5 H6_5 116.4 . . ?
O1_5 C6_5 N2_5 125.7(7) . . ?
O1_5 C6_5 C4_5 117.2(7) . . ?
N2_5 C6_5 C4_5 117.1(7) . . ?
C8_5 C7_5 C12_5 119.6(6) . . ?
C8_5 C7_5 N2_5 117.1(7) . . ?
C12_5 C7_5 N2_5 123.3(7) . . ?
C7_5 C8_5 C9_5 120.8(7) . . ?
C7_5 C8_5 H8_5 119.6 . . ?
C9_5 C8_5 H8_5 119.6 . . ?
C10_5 C9_5 C8_5 118.8(8) . . ?
C10_5 C9_5 H9_5 120.6 . . ?
C8_5 C9_5 H9_5 120.6 . . ?
C9_5 C10_5 C11_5 121.0(7) . . ?
C9_5 C10_5 O2_5 117.1(8) . . ?
C11_5 C10_5 O2_5 121.7(7) . . ?
C12_5 C11_5 C10_5 119.4(7) . . ?
C12_5 C11_5 H11_5 120.3 . . ?
C10_5 C11_5 H11_5 120.3 . . ?
C11_5 C12_5 C7_5 120.2(7) . . ?
C11_5 C12_5 H12_5 119.9 . . ?
C7_5 C12_5 H12_5 119.9 . . ?
N3_5 C13_5 C14_5 122.0(7) . . ?
N3_5 C13_5 H13_5 119.0 . . ?
C14_5 C13_5 H13_5 119.0 . . ?
C13_5 C14_5 C15_5 118.6(6) . . ?
C13_5 C14_5 H14_5 120.7 . . ?
C15_5 C14_5 H14_5 120.7 . . ?
C16_5 C15_5 C14_5 118.7(6) . . ?
C16_5 C15_5 H15_5 120.7 . . ?
C14_5 C15_5 H15_5 120.7 . . ?
C17_5 C16_5 C15_5 119.3(6) . . ?
C17_5 C16_5 C18_5 116.0(6) . . ?
C15_5 C16_5 C18_5 124.7(6) . . ?
N3_5 C17_5 C16_5 121.9(6) . . ?
N3_5 C17_5 H17_5 119.1 . . ?
C16_5 C17_5 H17_5 119.1 . . ?
O3_5 C18_5 N4_5 123.5(7) . . ?
O3_5 C18_5 C16_5 121.8(7) . . ?
N4_5 C18_5 C16_5 114.6(7) . . ?
C20_5 C19_5 C24_5 120.1(6) . . ?
C20_5 C19_5 N4_5 123.1(7) . . ?
C24_5 C19_5 N4_5 116.6(7) . . ?
C19_5 C20_5 C21_5 120.7(7) . . ?
C19_5 C20_5 H20_5 119.6 . . ?
C21_5 C20_5 H20_5 119.6 . . ?
C22_5 C21_5 C20_5 117.9(8) . . ?
C22_5 C21_5 H21_5 121.1 . . ?
C20_5 C21_5 H21_5 121.1 . . ?
C23_5 C22_5 C21_5 122.7(7) . . ?
C23_5 C22_5 O4_5 118.9(8) . . ?
C21_5 C22_5 O4_5 118.4(8) . . ?
C22_5 C23_5 C24_5 119.6(8) . . ?
C22_5 C23_5 H23_5 120.2 . . ?
C24_5 C23_5 H23_5 120.2 . . ?
C23_5 C24_5 C19_5 119.0(7) . . ?
C23_5 C24_5 H24_5 120.5 . . ?
C19_5 C24_5 H24_5 120.5 . . ?
N5_5 C25_5 C26_5 123.7(8) . . ?
N5_5 C25_5 H25_5 118.1 . . ?
C26_5 C25_5 H25_5 118.1 . . ?
C25_5 C26_5 C27_5 116.9(8) . . ?
C25_5 C26_5 H26_5 121.5 . . ?
C27_5 C26_5 H26_5 121.5 . . ?
C28_5 C27_5 C26_5 120.0(8) . . ?
C28_5 C27_5 H27_5 120.0 . . ?
C26_5 C27_5 H27_5 120.0 . . ?
C29_5 C28_5 C27_5 117.8(7) . . ?
C29_5 C28_5 C30_5 116.4(8) . . ?
C27_5 C28_5 C30_5 125.8(8) . . ?
N5_5 C29_5 C28_5 122.0(8) . . ?
N5_5 C29_5 H29_5 119.0 . . ?
C28_5 C29_5 H29_5 119.0 . . ?
O5_5 C30_5 N6_5 123.8(9) . . ?
O5_5 C30_5 C28_5 121.8(9) . . ?
N6_5 C30_5 C28_5 114.4(8) . . ?
C32_5 C31_5 C36_5 120.6(7) . . ?
C32_5 C31_5 N6_5 117.7(9) . . ?
C36_5 C31_5 N6_5 121.6(9) . . ?
C31_5 C32_5 C33_5 119.7(8) . . ?
C31_5 C32_5 H32_5 120.1 . . ?
C33_5 C32_5 H32_5 120.1 . . ?
C34_5 C33_5 C32_5 119.1(9) . . ?
C34_5 C33_5 H33_5 120.5 . . ?
C32_5 C33_5 H33_5 120.5 . . ?
C33_5 C34_5 C35_5 122.2(8) . . ?
C33_5 C34_5 O6_5 120.4(10) . . ?
C35_5 C34_5 O6_5 117.3(10) . . ?
C34_5 C35_5 C36_5 118.1(9) . . ?
C34_5 C35_5 H35_5 121.0 . . ?
C36_5 C35_5 H35_5 121.0 . . ?
C31_5 C36_5 C35_5 120.2(8) . . ?
C31_5 C36_5 H36_5 119.9 . . ?
C35_5 C36_5 H36_5 119.9 . . ?
C42_5 C37_5 C38_5 121.3(7) . . ?
C42_5 C37_5 O2_5 122.7(7) . . ?
C38_5 C37_5 O2_5 116.0(7) . . ?
C39_5 C38_5 C37_5 118.3(7) . . ?
C39_5 C38_5 H38_5 120.9 . . ?
C37_5 C38_5 H38_5 120.9 . . ?
C38_5 C39_5 O4_5 122.6(7) . . ?
C38_5 C39_5 C40_5 122.5(7) . . ?
O4_5 C39_5 C40_5 114.9(7) . . ?
C39_5 C40_5 C41_5 118.0(7) . . ?
C39_5 C40_5 H40_5 121.0 . . ?
C41_5 C40_5 H40_5 121.0 . . ?
C40_5 C41_5 C42_5 121.2(7) . . ?
C40_5 C41_5 O6_5 122.0(8) . . ?
C42_5 C41_5 O6_5 116.7(8) . . ?
C37_5 C42_5 C41_5 118.7(7) . . ?
C37_5 C42_5 H42_5 120.6 . . ?
C41_5 C42_5 H42_5 120.6 . . ?
C5_6 N1_6 C1_6 117.9(7) . . ?
C5_6 N1_6 Pd1_1 119.6(5) . . ?
C1_6 N1_6 Pd1_1 122.4(6) . . ?
N1_6 C1_6 C2_6 122.7(8) . . ?
N1_6 C1_6 H1_6 118.7 . . ?
C2_6 C1_6 H1_6 118.7 . . ?
C37_6 O2_6 C10_6 117.8(8) . . ?
C6_6 N2_6 C7_6 127.3(8) . . ?
C6_6 N2_6 H2N_6 116.3 . . ?
C7_6 N2_6 H2N_6 116.3 . . ?
C1_6 C2_6 C3_6 117.9(7) . . ?
C1_6 C2_6 H2_6 121.0 . . ?
C3_6 C2_6 H2_6 121.0 . . ?
C13_6 N3_6 C17_6 118.5(6) . . ?
C13_6 N3_6 Pd2_2_$1 121.2(5) . 2_656 ?
C17_6 N3_6 Pd2_2_$1 120.1(5) . 2_656 ?
C4_6 C3_6 C2_6 120.7(7) . . ?
C4_6 C3_6 H3_6 119.7 . . ?
C2_6 C3_6 H3_6 119.7 . . ?
C22_6 O4_6 C39_6 116.0(8) . . ?
C18_6 N4_6 C19_6 125.9(9) . . ?
C18_6 N4_6 H4_6 117.1 . . ?
C19_6 N4_6 H4_6 117.1 . . ?
C5_6 C4_6 C3_6 115.8(7) . . ?
C5_6 C4_6 C6_6 118.4(7) . . ?
C3_6 C4_6 C6_6 125.7(7) . . ?
C25_6 N5_6 C29_6 117.9(7) . . ?
C25_6 N5_6 Pd3_3 125.8(6) . . ?
C29_6 N5_6 Pd3_3 116.3(6) . . ?
N1_6 C5_6 C4_6 125.0(7) . . ?
N1_6 C5_6 H5_6 117.5 . . ?
C4_6 C5_6 H5_6 117.5 . . ?
C41_6 O6_6 C34_6 115.7(7) . . ?
C30_6 N6_6 C31_6 128.5(8) . . ?
C30_6 N6_6 H6_6 115.8 . . ?
C31_6 N6_6 H6_6 115.8 . . ?
O1_6 C6_6 N2_6 121.3(9) . . ?
O1_6 C6_6 C4_6 122.8(9) . . ?
N2_6 C6_6 C4_6 115.9(8) . . ?
C12_6 C7_6 C8_6 121.8(8) . . ?
C12_6 C7_6 N2_6 116.0(9) . . ?
C8_6 C7_6 N2_6 122.2(9) . . ?
C7_6 C8_6 C9_6 118.5(8) . . ?
C7_6 C8_6 H8_6 120.8 . . ?
C9_6 C8_6 H8_6 120.8 . . ?
C10_6 C9_6 C8_6 119.0(8) . . ?
C10_6 C9_6 H9_6 120.5 . . ?
C8_6 C9_6 H9_6 120.5 . . ?
C9_6 C10_6 C11_6 122.7(8) . . ?
C9_6 C10_6 O2_6 122.5(10) . . ?
C11_6 C10_6 O2_6 114.8(10) . . ?
C10_6 C11_6 C12_6 119.3(9) . . ?
C10_6 C11_6 H11_6 120.4 . . ?
C12_6 C11_6 H11_6 120.4 . . ?
C7_6 C12_6 C11_6 118.7(8) . . ?
C7_6 C12_6 H12_6 120.7 . . ?
C11_6 C12_6 H12_6 120.6 . . ?
N3_6 C13_6 C14_6 122.4(7) . . ?
N3_6 C13_6 H13_6 118.8 . . ?
C14_6 C13_6 H13_6 118.8 . . ?
C15_6 C14_6 C13_6 118.0(7) . . ?
C15_6 C14_6 H14_6 121.0 . . ?
C13_6 C14_6 H14_6 121.0 . . ?
C16_6 C15_6 C14_6 120.6(7) . . ?
C16_6 C15_6 H15_6 119.7 . . ?
C14_6 C15_6 H15_6 119.7 . . ?
C15_6 C16_6 C17_6 118.3(6) . . ?
C15_6 C16_6 C18_6 122.2(8) . . ?
C17_6 C16_6 C18_6 119.5(7) . . ?
N3_6 C17_6 C16_6 122.2(7) . . ?
N3_6 C17_6 H17_6 118.9 . . ?
C16_6 C17_6 H17_6 118.9 . . ?
O3_6 C18_6 N4_6 119.7(9) . . ?
O3_6 C18_6 C16_6 119.3(8) . . ?
N4_6 C18_6 C16_6 121.0(8) . . ?
C20_6 C19_6 C24_6 117.8(8) . . ?
C20_6 C19_6 N4_6 121.1(9) . . ?
C24_6 C19_6 N4_6 121.1(9) . . ?
C19_6 C20_6 C21_6 119.6(9) . . ?
C19_6 C20_6 H20_6 120.2 . . ?
C21_6 C20_6 H20_6 120.2 . . ?
C22_6 C21_6 C20_6 120.6(9) . . ?
C22_6 C21_6 H21_6 119.7 . . ?
C20_6 C21_6 H21_6 119.7 . . ?
C21_6 C22_6 O4_6 120.2(10) . . ?
C21_6 C22_6 C23_6 120.6(8) . . ?
O4_6 C22_6 C23_6 119.0(11) . . ?
C24_6 C23_6 C22_6 117.2(9) . . ?
C24_6 C23_6 H23_6 121.4 . . ?
C22_6 C23_6 H23_6 121.4 . . ?
C23_6 C24_6 C19_6 121.7(9) . . ?
C23_6 C24_6 H24_6 119.1 . . ?
C19_6 C24_6 H24_6 119.1 . . ?
N5_6 C25_6 C26_6 123.1(7) . . ?
N5_6 C25_6 H25_6 118.4 . . ?
C26_6 C25_6 H25_6 118.4 . . ?
C25_6 C26_6 C27_6 119.3(8) . . ?
C25_6 C26_6 H26_6 120.4 . . ?
C27_6 C26_6 H26_6 120.4 . . ?
C28_6 C27_6 C26_6 117.6(7) . . ?
C28_6 C27_6 H27_6 121.2 . . ?
C26_6 C27_6 H27_6 121.2 . . ?
C29_6 C28_6 C27_6 118.6(6) . . ?
C29_6 C28_6 C30_6 114.6(7) . . ?
C27_6 C28_6 C30_6 126.7(8) . . ?
N5_6 C29_6 C28_6 123.4(7) . . ?
N5_6 C29_6 H29_6 118.3 . . ?
C28_6 C29_6 H29_6 118.3 . . ?
O5_6 C30_6 N6_6 124.6(8) . . ?
O5_6 C30_6 C28_6 118.4(8) . . ?
N6_6 C30_6 C28_6 117.0(8) . . ?
C32_6 C31_6 C36_6 120.7(7) . . ?
C32_6 C31_6 N6_6 118.1(8) . . ?
C36_6 C31_6 N6_6 121.2(8) . . ?
C33_6 C32_6 C31_6 120.2(8) . . ?
C33_6 C32_6 H32_6 119.9 . . ?
C31_6 C32_6 H32_6 119.9 . . ?
C32_6 C33_6 C34_6 118.6(8) . . ?
C32_6 C33_6 H33_6 120.7 . . ?
C34_6 C33_6 H33_6 120.7 . . ?
C35_6 C34_6 C33_6 122.5(7) . . ?
C35_6 C34_6 O6_6 120.7(9) . . ?
C33_6 C34_6 O6_6 116.4(9) . . ?
C34_6 C35_6 C36_6 119.5(8) . . ?
C34_6 C35_6 H35_6 120.3 . . ?
C36_6 C35_6 H35_6 120.3 . . ?
C35_6 C36_6 C31_6 118.5(8) . . ?
C35_6 C36_6 H36_6 120.8 . . ?
C31_6 C36_6 H36_6 120.8 . . ?
O2_6 C37_6 C38_6 116.4(8) . . ?
O2_6 C37_6 C42_6 122.0(9) . . ?
C38_6 C37_6 C42_6 121.5(8) . . ?
C39_6 C38_6 C37_6 119.1(8) . . ?
C39_6 C38_6 H38_6 120.4 . . ?
C37_6 C38_6 H38_6 120.4 . . ?
O4_6 C39_6 C38_6 123.9(9) . . ?
O4_6 C39_6 C40_6 115.1(9) . . ?
C38_6 C39_6 C40_6 121.0(9) . . ?
C41_6 C40_6 C39_6 118.1(8) . . ?
C41_6 C40_6 H40_6 121.0 . . ?
C39_6 C40_6 H40_6 121.0 . . ?
O6_6 C41_6 C40_6 119.4(10) . . ?
O6_6 C41_6 C42_6 117.6(10) . . ?
C40_6 C41_6 C42_6 122.9(8) . . ?
C41_6 C42_6 C37_6 117.2(8) . . ?
C41_6 C42_6 H42_6 121.4 . . ?
C37_6 C42_6 H42_6 121.4 . . ?
C5_7 N1_7 C1_7 117.3(6) . . ?
C5_7 N1_7 Pd2_2 120.2(5) . . ?
C1_7 N1_7 Pd2_2 122.4(5) . . ?
N1_7 C1_7 C2_7 124.5(7) . . ?
N1_7 C1_7 H1_7 117.8 . . ?
C2_7 C1_7 H1_7 117.8 . . ?
C37_7 O2_7 C10_7 116.9(6) . . ?
C6_7 N2_7 C7_7 127.9(7) . . ?
C6_7 N2_7 H2N_7 116.1 . . ?
C7_7 N2_7 H2N_7 116.1 . . ?
C1_7 C2_7 C3_7 117.6(7) . . ?
C1_7 C2_7 H2_7 121.2 . . ?
C3_7 C2_7 H2_7 121.2 . . ?
C13_7 N3_7 C17_7 119.1(7) . . ?
C13_7 N3_7 Pd3_3 123.3(5) . . ?
C17_7 N3_7 Pd3_3 117.5(6) . . ?
C2_7 C3_7 C4_7 119.5(6) . . ?
C2_7 C3_7 H3_7 120.3 . . ?
C4_7 C3_7 H3_7 120.3 . . ?
C22_7 O4_7 C39_7 117.8(7) . . ?
C18_7 N4_7 C19_7 125.2(9) . . ?
C18_7 N4_7 H4_7 117.4 . . ?
C19_7 N4_7 H4_7 117.4 . . ?
C5_7 C4_7 C3_7 118.5(6) . . ?
C5_7 C4_7 C6_7 118.2(6) . . ?
C3_7 C4_7 C6_7 123.3(6) . . ?
C29_7 N5_7 C25_7 118.3(6) . . ?
C29_7 N5_7 Pd1_1 117.8(5) . . ?
C25_7 N5_7 Pd1_1 123.8(5) . . ?
N1_7 C5_7 C4_7 122.6(6) . . ?
N1_7 C5_7 H5_7 118.7 . . ?
C4_7 C5_7 H5_7 118.7 . . ?
C41_7 O6_7 C34_7 118.1(6) . . ?
C30_7 N6_7 C31_7 125.8(7) . . ?
C30_7 N6_7 H6_7 117.1 . . ?
C31_7 N6_7 H6_7 117.1 . . ?
O1_7 C6_7 N2_7 125.1(7) . . ?
O1_7 C6_7 C4_7 120.6(7) . . ?
N2_7 C6_7 C4_7 114.3(7) . . ?
C8_7 C7_7 C12_7 119.6(6) . . ?
C8_7 C7_7 N2_7 117.9(7) . . ?
C12_7 C7_7 N2_7 122.4(7) . . ?
C7_7 C8_7 C9_7 121.5(7) . . ?
C7_7 C8_7 H8_7 119.2 . . ?
C9_7 C8_7 H8_7 119.2 . . ?
C10_7 C9_7 C8_7 118.2(7) . . ?
C10_7 C9_7 H9_7 120.9 . . ?
C8_7 C9_7 H9_7 120.9 . . ?
C11_7 C10_7 C9_7 121.4(7) . . ?
C11_7 C10_7 O2_7 121.7(8) . . ?
C9_7 C10_7 O2_7 116.9(7) . . ?
C10_7 C11_7 C12_7 120.8(7) . . ?
C10_7 C11_7 H11_7 119.6 . . ?
C12_7 C11_7 H11_7 119.6 . . ?
C11_7 C12_7 C7_7 118.5(7) . . ?
C11_7 C12_7 H12_7 120.8 . . ?
C7_7 C12_7 H12_7 120.8 . . ?
N3_7 C13_7 C14_7 122.0(7) . . ?
N3_7 C13_7 H13_7 119.0 . . ?
C14_7 C13_7 H13_7 119.0 . . ?
C15_7 C14_7 C13_7 118.9(7) . . ?
C15_7 C14_7 H14_7 120.5 . . ?
C13_7 C14_7 H14_7 120.5 . . ?
C14_7 C15_7 C16_7 119.9(7) . . ?
C14_7 C15_7 H15_7 120.1 . . ?
C16_7 C15_7 H15_7 120.1 . . ?
C17_7 C16_7 C15_7 117.6(6) . . ?
C17_7 C16_7 C18_7 116.0(7) . . ?
C15_7 C16_7 C18_7 126.4(7) . . ?
N3_7 C17_7 C16_7 122.5(7) . . ?
N3_7 C17_7 H17_7 118.8 . . ?
C16_7 C17_7 H17_7 118.8 . . ?
O3_7 C18_7 N4_7 122.8(8) . . ?
O3_7 C18_7 C16_7 119.2(8) . . ?
N4_7 C18_7 C16_7 117.9(8) . . ?
C20_7 C19_7 C24_7 120.2(7) . . ?
C20_7 C19_7 N4_7 117.8(9) . . ?
C24_7 C19_7 N4_7 122.0(9) . . ?
C19_7 C20_7 C21_7 118.4(8) . . ?
C19_7 C20_7 H20_7 120.8 . . ?
C21_7 C20_7 H20_7 120.8 . . ?
C22_7 C21_7 C20_7 121.0(9) . . ?
C22_7 C21_7 H21_7 119.5 . . ?
C20_7 C21_7 H21_7 119.5 . . ?
C21_7 C22_7 C23_7 121.2(8) . . ?
C21_7 C22_7 O4_7 120.5(10) . . ?
C23_7 C22_7 O4_7 118.0(10) . . ?
C22_7 C23_7 C24_7 118.5(9) . . ?
C22_7 C23_7 H23_7 120.7 . . ?
C24_7 C23_7 H23_7 120.7 . . ?
C23_7 C24_7 C19_7 120.5(9) . . ?
C23_7 C24_7 H24_7 119.8 . . ?
C19_7 C24_7 H24_7 119.8 . . ?
N5_7 C25_7 C26_7 122.6(7) . . ?
N5_7 C25_7 H25_7 118.7 . . ?
C26_7 C25_7 H25_7 118.7 . . ?
C25_7 C26_7 C27_7 120.0(7) . . ?
C25_7 C26_7 H26_7 120.0 . . ?
C27_7 C26_7 H26_7 120.0 . . ?
C28_7 C27_7 C26_7 117.6(6) . . ?
C28_7 C27_7 H27_7 121.2 . . ?
C26_7 C27_7 H27_7 121.2 . . ?
C27_7 C28_7 C29_7 118.3(6) . . ?
C27_7 C28_7 C30_7 126.3(6) . . ?
C29_7 C28_7 C30_7 115.3(6) . . ?
N5_7 C29_7 C28_7 123.0(6) . . ?
N5_7 C29_7 H29_7 118.5 . . ?
C28_7 C29_7 H29_7 118.5 . . ?
O5_7 C30_7 N6_7 123.7(7) . . ?
O5_7 C30_7 C28_7 119.6(7) . . ?
N6_7 C30_7 C28_7 116.6(7) . . ?
C36_7 C31_7 C32_7 119.0(6) . . ?
C36_7 C31_7 N6_7 124.0(7) . . ?
C32_7 C31_7 N6_7 116.9(7) . . ?
C33_7 C32_7 C31_7 121.7(7) . . ?
C33_7 C32_7 H32_7 119.2 . . ?
C31_7 C32_7 H32_7 119.2 . . ?
C32_7 C33_7 C34_7 118.3(7) . . ?
C32_7 C33_7 H33_7 120.9 . . ?
C34_7 C33_7 H33_7 120.9 . . ?
C35_7 C34_7 O6_7 122.6(7) . . ?
C35_7 C34_7 C33_7 120.3(6) . . ?
O6_7 C34_7 C33_7 117.0(7) . . ?
C34_7 C35_7 C36_7 121.5(7) . . ?
C34_7 C35_7 H35_7 119.3 . . ?
C36_7 C35_7 H35_7 119.3 . . ?
C35_7 C36_7 C31_7 119.2(7) . . ?
C35_7 C36_7 H36_7 120.4 . . ?
C31_7 C36_7 H36_7 120.4 . . ?
O2_7 C37_7 C38_7 115.8(7) . . ?
O2_7 C37_7 C42_7 122.8(7) . . ?
C38_7 C37_7 C42_7 121.2(7) . . ?
C37_7 C38_7 C39_7 119.2(7) . . ?
C37_7 C38_7 H38_7 120.4 . . ?
C39_7 C38_7 H38_7 120.4 . . ?
C40_7 C39_7 C38_7 122.5(7) . . ?
C40_7 C39_7 O4_7 114.5(7) . . ?
C38_7 C39_7 O4_7 122.9(7) . . ?
C39_7 C40_7 C41_7 117.0(6) . . ?
C39_7 C40_7 H40_7 121.5 . . ?
C41_7 C40_7 H40_7 121.5 . . ?
O6_7 C41_7 C40_7 122.2(7) . . ?
O6_7 C41_7 C42_7 115.8(6) . . ?
C40_7 C41_7 C42_7 121.9(6) . . ?
C37_7 C42_7 C41_7 118.1(6) . . ?
C37_7 C42_7 H42_7 121.0 . . ?
C41_7 C42_7 H42_7 121.0 . . ?
O1_8 N1_8 O2_8 117.4(11) . . ?
O1_8 N1_8 O3_8 122.3(13) . . ?
O2_8 N1_8 O3_8 118.8(10) . . ?
O3_9 N1_9 O2_9 119.5(8) . . ?
O3_9 N1_9 O1_9 120.6(8) . . ?
O2_9 N1_9 O1_9 119.6(8) . . ?
O2_10 N1_10 O3_10 123.0(16) . . ?
O2_10 N1_10 O1_10 121.5(16) . . ?
O3_10 N1_10 O1_10 115.2(16) . . ?
O2_11 N1_11 O3_11 121.1(8) . . ?
O2_11 N1_11 O1_11 120.9(8) . . ?
O3_11 N1_11 O1_11 117.6(8) . . ?
O1_12 S1_12 C1_12 108.9(8) . . ?
O1_12 S1_12 C2_12 105.4(7) . . ?
C1_12 S1_12 C2_12 99.5(8) . . ?
S1_12 C1_12 H1A_12 109.5 . . ?
S1_12 C1_12 H1B_12 109.5 . . ?
H1A_12 C1_12 H1B_12 109.5 . . ?
S1_12 C1_12 H1C_12 109.5 . . ?
H1A_12 C1_12 H1C_12 109.5 . . ?
H1B_12 C1_12 H1C_12 109.5 . . ?
S1_12 C2_12 H2A_12 109.5 . . ?
S1_12 C2_12 H2B_12 109.5 . . ?
H2A_12 C2_12 H2B_12 109.5 . . ?
S1_12 C2_12 H2C_12 109.5 . . ?
H2A_12 C2_12 H2C_12 109.5 . . ?
H2B_12 C2_12 H2C_12 109.5 . . ?
O1_13 S1_13 C2_13 109.8(8) . . ?
O1_13 S1_13 C1_13 103.6(6) . . ?
C2_13 S1_13 C1_13 107.7(9) . . ?
S1_13 C1_13 H1A_13 109.5 . . ?
S1_13 C1_13 H1B_13 109.5 . . ?
H1A_13 C1_13 H1B_13 109.5 . . ?
S1_13 C1_13 H1C_13 109.5 . . ?
H1A_13 C1_13 H1C_13 109.5 . . ?
H1B_13 C1_13 H1C_13 109.5 . . ?
S1_13 C2_13 H2A_13 109.5 . . ?
S1_13 C2_13 H2B_13 109.5 . . ?
H2A_13 C2_13 H2B_13 109.5 . . ?
S1_13 C2_13 H2C_13 109.5 . . ?
H2A_13 C2_13 H2C_13 109.5 . . ?
H2B_13 C2_13 H2C_13 109.5 . . ?
O1_14 S1_14 C1_14 104.6(6) . . ?
O1_14 S1_14 C2_14 107.3(6) . . ?
C1_14 S1_14 C2_14 101.9(7) . . ?
S1_14 C1_14 H1A_14 109.5 . . ?
S1_14 C1_14 H1B_14 109.5 . . ?
H1A_14 C1_14 H1B_14 109.5 . . ?
S1_14 C1_14 H1C_14 109.5 . . ?
H1A_14 C1_14 H1C_14 109.5 . . ?
H1B_14 C1_14 H1C_14 109.5 . . ?
S1_14 C2_14 H2A_14 109.5 . . ?
S1_14 C2_14 H2B_14 109.5 . . ?
H2A_14 C2_14 H2B_14 109.5 . . ?
S1_14 C2_14 H2C_14 109.5 . . ?
H2A_14 C2_14 H2C_14 109.5 . . ?
H2B_14 C2_14 H2C_14 109.5 . . ?
O1_15 S1_15 C1_15 107.6(6) . . ?
O1_15 S1_15 C2_15 109.5(6) . . ?
C1_15 S1_15 C2_15 101.2(7) . . ?
S1_15 C1_15 H1A_15 109.5 . . ?
S1_15 C1_15 H1B_15 109.5 . . ?
H1A_15 C1_15 H1B_15 109.5 . . ?
S1_15 C1_15 H1C_15 109.5 . . ?
H1A_15 C1_15 H1C_15 109.5 . . ?
H1B_15 C1_15 H1C_15 109.5 . . ?
S1_15 C2_15 H2A_15 109.5 . . ?
S1_15 C2_15 H2B_15 109.5 . . ?
H2A_15 C2_15 H2B_15 109.5 . . ?
S1_15 C2_15 H2C_15 109.5 . . ?
H2A_15 C2_15 H2C_15 109.5 . . ?
H2B_15 C2_15 H2C_15 109.5 . . ?
O1_16 S1_16 C1_16 123.4(9) . . ?
O1_16 S1_16 C2_16 91.3(8) . . ?
C1_16 S1_16 C2_16 111.2(10) . . ?
S1_16 C1_16 H1A_16 109.5 . . ?
S1_16 C1_16 H1B_16 109.5 . . ?
H1A_16 C1_16 H1B_16 109.5 . . ?
S1_16 C1_16 H1C_16 109.5 . . ?
H1A_16 C1_16 H1C_16 109.5 . . ?
H1B_16 C1_16 H1C_16 109.5 . . ?
S1_16 C2_16 H2A_16 109.5 . . ?
S1_16 C2_16 H2B_16 109.5 . . ?
H2A_16 C2_16 H2B_16 109.5 . . ?
S1_16 C2_16 H2C_16 109.5 . . ?
H2A_16 C2_16 H2C_16 109.5 . . ?
H2B_16 C2_16 H2C_16 109.5 . . ?
O1_17 S1_17 C2_17 112.9(8) . . ?
O1_17 S1_17 C1_17 110.2(7) . . ?
C2_17 S1_17 C1_17 115.9(10) . . ?
S1_17 C1_17 H1A_17 109.5 . . ?
S1_17 C1_17 H1B_17 109.5 . . ?
H1A_17 C1_17 H1B_17 109.5 . . ?
S1_17 C1_17 H1C_17 109.5 . . ?
H1A_17 C1_17 H1C_17 109.5 . . ?
H1B_17 C1_17 H1C_17 109.5 . . ?
S1_17 C2_17 H2A_17 109.5 . . ?
S1_17 C2_17 H2B_17 109.5 . . ?
H2A_17 C2_17 H2B_17 109.5 . . ?
S1_17 C2_17 H2C_17 109.5 . . ?
H2A_17 C2_17 H2C_17 109.5 . . ?
H2B_17 C2_17 H2C_17 109.5 . . ?
O1_18 N1_18 O3_18 120.6(11) . . ?
O1_18 N1_18 O2_18 119.6(11) . . ?
O3_18 N1_18 O2_18 117.1(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5_4 N1_4 C1_4 C2_4 -0.3(11) . . . . ?
Pd1_1 N1_4 C1_4 C2_4 -179.5(6) . . . . ?
N1_4 C1_4 C2_4 C3_4 1.4(11) . . . . ?
C1_4 C2_4 C3_4 C4_4 -1.1(11) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.2(11) . . . . ?
C2_4 C3_4 C4_4 C6_4 -179.3(8) . . . . ?
C1_4 N1_4 C5_4 C4_4 -1.2(10) . . . . ?
Pd1_1 N1_4 C5_4 C4_4 178.0(6) . . . . ?
C3_4 C4_4 C5_4 N1_4 1.4(11) . . . . ?
C6_4 C4_4 C5_4 N1_4 -179.5(8) . . . . ?
C7_4 N2_4 C6_4 O1_4 -2.8(16) . . . . ?
C7_4 N2_4 C6_4 C4_4 176.1(9) . . . . ?
C3_4 C4_4 C6_4 O1_4 -171.5(10) . . . . ?
C5_4 C4_4 C6_4 O1_4 9.4(12) . . . . ?
C3_4 C4_4 C6_4 N2_4 9.5(13) . . . . ?
C5_4 C4_4 C6_4 N2_4 -169.6(8) . . . . ?
C6_4 N2_4 C7_4 C12_4 143.3(11) . . . . ?
C6_4 N2_4 C7_4 C8_4 -32.9(14) . . . . ?
C12_4 C7_4 C8_4 C9_4 1.4(15) . . . . ?
N2_4 C7_4 C8_4 C9_4 177.7(10) . . . . ?
C7_4 C8_4 C9_4 C10_4 -1.3(15) . . . . ?
C37_4 O2_4 C10_4 C11_4 137.6(13) . . . . ?
C37_4 O2_4 C10_4 C9_4 -42.8(17) . . . . ?
C8_4 C9_4 C10_4 C11_4 0.7(14) . . . . ?
C8_4 C9_4 C10_4 O2_4 -178.9(11) . . . . ?
O2_4 C10_4 C11_4 C12_4 179.4(10) . . . . ?
C9_4 C10_4 C11_4 C12_4 -0.2(15) . . . . ?
N2_4 C7_4 C12_4 C11_4 -176.9(9) . . . . ?
C8_4 C7_4 C12_4 C11_4 -0.8(13) . . . . ?
C10_4 C11_4 C12_4 C7_4 0.2(14) . . . . ?
C17_4 N3_4 C13_4 C14_4 2.3(11) . . . . ?
Pd2_2 N3_4 C13_4 C14_4 -176.7(6) . . . . ?
N3_4 C13_4 C14_4 C15_4 0.3(12) . . . . ?
C13_4 C14_4 C15_4 C16_4 -2.7(11) . . . . ?
C14_4 C15_4 C16_4 C17_4 2.4(11) . . . . ?
C14_4 C15_4 C16_4 C18_4 -177.6(8) . . . . ?
C13_4 N3_4 C17_4 C16_4 -2.7(10) . . . . ?
Pd2_2 N3_4 C17_4 C16_4 176.3(6) . . . . ?
C15_4 C16_4 C17_4 N3_4 0.4(10) . . . . ?
C18_4 C16_4 C17_4 N3_4 -179.5(7) . . . . ?
C19_4 N4_4 C18_4 O3_4 -1.9(18) . . . . ?
C19_4 N4_4 C18_4 C16_4 172.5(10) . . . . ?
C15_4 C16_4 C18_4 O3_4 134.4(10) . . . . ?
C17_4 C16_4 C18_4 O3_4 -45.6(13) . . . . ?
C15_4 C16_4 C18_4 N4_4 -40.2(12) . . . . ?
C17_4 C16_4 C18_4 N4_4 139.7(9) . . . . ?
C18_4 N4_4 C19_4 C24_4 12.9(17) . . . . ?
C18_4 N4_4 C19_4 C20_4 -164.7(12) . . . . ?
C24_4 C19_4 C20_4 C21_4 -0.9(15) . . . . ?
N4_4 C19_4 C20_4 C21_4 176.8(12) . . . . ?
C19_4 C20_4 C21_4 C22_4 3.5(16) . . . . ?
C20_4 C21_4 C22_4 C23_4 -3.5(15) . . . . ?
C20_4 C21_4 C22_4 O4_4 173.7(13) . . . . ?
C39_4 O4_4 C22_4 C23_4 -106.1(14) . . . . ?
C39_4 O4_4 C22_4 C21_4 76.6(15) . . . . ?
C21_4 C22_4 C23_4 C24_4 0.8(16) . . . . ?
O4_4 C22_4 C23_4 C24_4 -176.4(14) . . . . ?
C20_4 C19_4 C24_4 C23_4 -1.9(15) . . . . ?
N4_4 C19_4 C24_4 C23_4 -179.4(13) . . . . ?
C22_4 C23_4 C24_4 C19_4 1.9(16) . . . . ?
C29_4 N5_4 C25_4 C26_4 0.8(12) . . . . ?
Pd3_3 N5_4 C25_4 C26_4 -176.8(7) 2_656 . . . ?
N5_4 C25_4 C26_4 C27_4 -1.1(13) . . . . ?
C25_4 C26_4 C27_4 C28_4 0.2(11) . . . . ?
C26_4 C27_4 C28_4 C29_4 1.1(11) . . . . ?
C26_4 C27_4 C28_4 C30_4 178.8(8) . . . . ?
C25_4 N5_4 C29_4 C28_4 0.5(12) . . . . ?
Pd3_3 N5_4 C29_4 C28_4 178.2(7) 2_656 . . . ?
C27_4 C28_4 C29_4 N5_4 -1.5(12) . . . . ?
C30_4 C28_4 C29_4 N5_4 -179.4(8) . . . . ?
C31_4 N6_4 C30_4 O5_4 4.8(14) . . . . ?
C31_4 N6_4 C30_4 C28_4 -176.3(7) . . . . ?
C29_4 C28_4 C30_4 O5_4 17.0(12) . . . . ?
C27_4 C28_4 C30_4 O5_4 -160.8(9) . . . . ?
C29_4 C28_4 C30_4 N6_4 -162.1(8) . . . . ?
C27_4 C28_4 C30_4 N6_4 20.1(11) . . . . ?
C30_4 N6_4 C31_4 C36_4 28.9(12) . . . . ?
C30_4 N6_4 C31_4 C32_4 -155.8(8) . . . . ?
C36_4 C31_4 C32_4 C33_4 -0.7(12) . . . . ?
N6_4 C31_4 C32_4 C33_4 -176.1(8) . . . . ?
C31_4 C32_4 C33_4 C34_4 1.8(12) . . . . ?
C32_4 C33_4 C34_4 C35_4 -2.0(13) . . . . ?
C32_4 C33_4 C34_4 O6_4 -176.5(10) . . . . ?
C41_4 O6_4 C34_4 C33_4 44.9(16) . . . . ?
C41_4 O6_4 C34_4 C35_4 -129.9(12) . . . . ?
C33_4 C34_4 C35_4 C36_4 1.1(15) . . . . ?
O6_4 C34_4 C35_4 C36_4 175.8(12) . . . . ?
C32_4 C31_4 C36_4 C35_4 -0.3(13) . . . . ?
N6_4 C31_4 C36_4 C35_4 175.0(10) . . . . ?
C34_4 C35_4 C36_4 C31_4 0.1(15) . . . . ?
C10_4 O2_4 C37_4 C42_4 -52.4(16) . . . . ?
C10_4 O2_4 C37_4 C38_4 131.1(13) . . . . ?
C42_4 C37_4 C38_4 C39_4 0.2(13) . . . . ?
O2_4 C37_4 C38_4 C39_4 176.6(10) . . . . ?
C37_4 C38_4 C39_4 O4_4 -178.9(12) . . . . ?
C37_4 C38_4 C39_4 C40_4 -0.4(13) . . . . ?
C22_4 O4_4 C39_4 C38_4 19.4(17) . . . . ?
C22_4 O4_4 C39_4 C40_4 -159.2(10) . . . . ?
C38_4 C39_4 C40_4 C41_4 0.8(13) . . . . ?
O4_4 C39_4 C40_4 C41_4 179.4(12) . . . . ?
C39_4 C40_4 C41_4 O6_4 175.3(10) . . . . ?
C39_4 C40_4 C41_4 C42_4 -1.1(14) . . . . ?
C34_4 O6_4 C41_4 C40_4 37.2(16) . . . . ?
C34_4 O6_4 C41_4 C42_4 -146.1(11) . . . . ?
O2_4 C37_4 C42_4 C41_4 -176.9(10) . . . . ?
C38_4 C37_4 C42_4 C41_4 -0.5(13) . . . . ?
C40_4 C41_4 C42_4 C37_4 0.9(13) . . . . ?
O6_4 C41_4 C42_4 C37_4 -175.8(10) . . . . ?
C5_5 N1_5 C1_5 C2_5 -1.7(11) . . . . ?
Pd2_2 N1_5 C1_5 C2_5 177.5(6) 2_656 . . . ?
N1_5 C1_5 C2_5 C3_5 1.8(12) . . . . ?
C1_5 C2_5 C3_5 C4_5 -1.1(12) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.4(11) . . . . ?
C2_5 C3_5 C4_5 C6_5 -175.1(9) . . . . ?
C1_5 N1_5 C5_5 C4_5 1.0(11) . . . . ?
Pd2_2 N1_5 C5_5 C4_5 -178.2(6) 2_656 . . . ?
C3_5 C4_5 C5_5 N1_5 -0.4(11) . . . . ?
C6_5 C4_5 C5_5 N1_5 175.6(8) . . . . ?
C7_5 N2_5 C6_5 O1_5 2.0(16) . . . . ?
C7_5 N2_5 C6_5 C4_5 -178.1(9) . . . . ?
C5_5 C4_5 C6_5 O1_5 -19.0(13) . . . . ?
C3_5 C4_5 C6_5 O1_5 156.6(10) . . . . ?
C5_5 C4_5 C6_5 N2_5 161.1(8) . . . . ?
C3_5 C4_5 C6_5 N2_5 -23.3(13) . . . . ?
C6_5 N2_5 C7_5 C8_5 179.1(9) . . . . ?
C6_5 N2_5 C7_5 C12_5 -0.5(14) . . . . ?
C12_5 C7_5 C8_5 C9_5 -3.1(13) . . . . ?
N2_5 C7_5 C8_5 C9_5 177.3(10) . . . . ?
C7_5 C8_5 C9_5 C10_5 2.1(14) . . . . ?
C8_5 C9_5 C10_5 C11_5 0.0(13) . . . . ?
C8_5 C9_5 C10_5 O2_5 174.9(10) . . . . ?
C37_5 O2_5 C10_5 C9_5 143.1(9) . . . . ?
C37_5 O2_5 C10_5 C11_5 -42.0(12) . . . . ?
C9_5 C10_5 C11_5 C12_5 -1.1(12) . . . . ?
O2_5 C10_5 C11_5 C12_5 -175.7(9) . . . . ?
C10_5 C11_5 C12_5 C7_5 0.0(13) . . . . ?
C8_5 C7_5 C12_5 C11_5 2.1(12) . . . . ?
N2_5 C7_5 C12_5 C11_5 -178.4(9) . . . . ?
C17_5 N3_5 C13_5 C14_5 2.0(11) . . . . ?
Pd1_1 N3_5 C13_5 C14_5 -178.6(6) . . . . ?
N3_5 C13_5 C14_5 C15_5 0.4(12) . . . . ?
C13_5 C14_5 C15_5 C16_5 -1.5(11) . . . . ?
C14_5 C15_5 C16_5 C17_5 0.3(10) . . . . ?
C14_5 C15_5 C16_5 C18_5 179.4(8) . . . . ?
C13_5 N3_5 C17_5 C16_5 -3.3(10) . . . . ?
Pd1_1 N3_5 C17_5 C16_5 177.3(5) . . . . ?
C15_5 C16_5 C17_5 N3_5 2.1(10) . . . . ?
C18_5 C16_5 C17_5 N3_5 -177.0(7) . . . . ?
C19_5 N4_5 C18_5 O3_5 -1.9(13) . . . . ?
C19_5 N4_5 C18_5 C16_5 174.5(7) . . . . ?
C17_5 C16_5 C18_5 O3_5 -34.4(11) . . . . ?
C15_5 C16_5 C18_5 O3_5 146.5(9) . . . . ?
C17_5 C16_5 C18_5 N4_5 149.2(7) . . . . ?
C15_5 C16_5 C18_5 N4_5 -29.9(10) . . . . ?
C18_5 N4_5 C19_5 C20_5 -21.2(12) . . . . ?
C18_5 N4_5 C19_5 C24_5 163.4(8) . . . . ?
C24_5 C19_5 C20_5 C21_5 0.8(11) . . . . ?
N4_5 C19_5 C20_5 C21_5 -174.4(8) . . . . ?
C19_5 C20_5 C21_5 C22_5 1.0(11) . . . . ?
C20_5 C21_5 C22_5 C23_5 -2.3(11) . . . . ?
C20_5 C21_5 C22_5 O4_5 175.5(7) . . . . ?
C39_5 O4_5 C22_5 C23_5 86.7(10) . . . . ?
C39_5 O4_5 C22_5 C21_5 -91.3(10) . . . . ?
C21_5 C22_5 C23_5 C24_5 1.7(11) . . . . ?
O4_5 C22_5 C23_5 C24_5 -176.1(7) . . . . ?
C22_5 C23_5 C24_5 C19_5 0.2(10) . . . . ?
C20_5 C19_5 C24_5 C23_5 -1.4(10) . . . . ?
N4_5 C19_5 C24_5 C23_5 174.1(7) . . . . ?
C29_5 N5_5 C25_5 C26_5 -0.8(13) . . . . ?
Pd3_3 N5_5 C25_5 C26_5 177.4(8) 2_656 . . . ?
N5_5 C25_5 C26_5 C27_5 1.1(14) . . . . ?
C25_5 C26_5 C27_5 C28_5 1.0(13) . . . . ?
C26_5 C27_5 C28_5 C29_5 -3.3(12) . . . . ?
C26_5 C27_5 C28_5 C30_5 177.0(9) . . . . ?
C25_5 N5_5 C29_5 C28_5 -1.7(12) . . . . ?
Pd3_3 N5_5 C29_5 C28_5 -180.0(7) 2_656 . . . ?
C27_5 C28_5 C29_5 N5_5 3.7(12) . . . . ?
C30_5 C28_5 C29_5 N5_5 -176.5(8) . . . . ?
C31_5 N6_5 C30_5 O5_5 -2.0(16) . . . . ?
C31_5 N6_5 C30_5 C28_5 179.4(8) . . . . ?
C29_5 C28_5 C30_5 O5_5 18.4(13) . . . . ?
C27_5 C28_5 C30_5 O5_5 -161.8(11) . . . . ?
C29_5 C28_5 C30_5 N6_5 -162.9(8) . . . . ?
C27_5 C28_5 C30_5 N6_5 16.8(13) . . . . ?
C30_5 N6_5 C31_5 C32_5 -168.4(9) . . . . ?
C30_5 N6_5 C31_5 C36_5 12.8(14) . . . . ?
C36_5 C31_5 C32_5 C33_5 2.4(13) . . . . ?
N6_5 C31_5 C32_5 C33_5 -176.4(9) . . . . ?
C31_5 C32_5 C33_5 C34_5 -3.1(14) . . . . ?
C32_5 C33_5 C34_5 C35_5 1.9(14) . . . . ?
C32_5 C33_5 C34_5 O6_5 178.8(10) . . . . ?
C41_5 O6_5 C34_5 C33_5 59.2(14) . . . . ?
C41_5 O6_5 C34_5 C35_5 -123.7(12) . . . . ?
C33_5 C34_5 C35_5 C36_5 0.1(15) . . . . ?
O6_5 C34_5 C35_5 C36_5 -176.9(11) . . . . ?
C32_5 C31_5 C36_5 C35_5 -0.4(14) . . . . ?
N6_5 C31_5 C36_5 C35_5 178.3(11) . . . . ?
C34_5 C35_5 C36_5 C31_5 -0.8(15) . . . . ?
C10_5 O2_5 C37_5 C42_5 -46.9(12) . . . . ?
C10_5 O2_5 C37_5 C38_5 135.1(9) . . . . ?
C42_5 C37_5 C38_5 C39_5 0.7(12) . . . . ?
O2_5 C37_5 C38_5 C39_5 178.7(8) . . . . ?
C37_5 C38_5 C39_5 O4_5 179.0(8) . . . . ?
C37_5 C38_5 C39_5 C40_5 -0.2(12) . . . . ?
C22_5 O4_5 C39_5 C38_5 10.7(13) . . . . ?
C22_5 O4_5 C39_5 C40_5 -170.0(9) . . . . ?
C38_5 C39_5 C40_5 C41_5 -0.5(12) . . . . ?
O4_5 C39_5 C40_5 C41_5 -179.7(8) . . . . ?
C39_5 C40_5 C41_5 C42_5 0.7(12) . . . . ?
C39_5 C40_5 C41_5 O6_5 177.6(10) . . . . ?
C34_5 O6_5 C41_5 C40_5 37.6(15) . . . . ?
C34_5 O6_5 C41_5 C42_5 -145.3(10) . . . . ?
C38_5 C37_5 C42_5 C41_5 -0.5(12) . . . . ?
O2_5 C37_5 C42_5 C41_5 -178.3(9) . . . . ?
C40_5 C41_5 C42_5 C37_5 -0.2(12) . . . . ?
O6_5 C41_5 C42_5 C37_5 -177.3(9) . . . . ?
C5_6 N1_6 C1_6 C2_6 -1.5(12) . . . . ?
Pd1_1 N1_6 C1_6 C2_6 -179.2(7) . . . . ?
N1_6 C1_6 C2_6 C3_6 2.4(13) . . . . ?
C1_6 C2_6 C3_6 C4_6 -1.2(13) . . . . ?
C2_6 C3_6 C4_6 C5_6 -0.8(11) . . . . ?
C2_6 C3_6 C4_6 C6_6 -178.4(9) . . . . ?
C1_6 N1_6 C5_6 C4_6 -0.7(11) . . . . ?
Pd1_1 N1_6 C5_6 C4_6 177.0(6) . . . . ?
C3_6 C4_6 C5_6 N1_6 1.9(11) . . . . ?
C6_6 C4_6 C5_6 N1_6 179.7(8) . . . . ?
C7_6 N2_6 C6_6 O1_6 -3.0(14) . . . . ?
C7_6 N2_6 C6_6 C4_6 178.2(7) . . . . ?
C5_6 C4_6 C6_6 O1_6 -32.0(13) . . . . ?
C3_6 C4_6 C6_6 O1_6 145.6(10) . . . . ?
C5_6 C4_6 C6_6 N2_6 146.8(8) . . . . ?
C3_6 C4_6 C6_6 N2_6 -35.6(12) . . . . ?
C6_6 N2_6 C7_6 C12_6 174.3(9) . . . . ?
C6_6 N2_6 C7_6 C8_6 -4.9(12) . . . . ?
C12_6 C7_6 C8_6 C9_6 2.6(11) . . . . ?
N2_6 C7_6 C8_6 C9_6 -178.3(8) . . . . ?
C7_6 C8_6 C9_6 C10_6 -0.8(12) . . . . ?
C8_6 C9_6 C10_6 C11_6 -1.7(13) . . . . ?
C8_6 C9_6 C10_6 O2_6 179.1(8) . . . . ?
C37_6 O2_6 C10_6 C9_6 -107.5(11) . . . . ?
C37_6 O2_6 C10_6 C11_6 73.2(12) . . . . ?
C9_6 C10_6 C11_6 C12_6 2.5(12) . . . . ?
O2_6 C10_6 C11_6 C12_6 -178.3(9) . . . . ?
C8_6 C7_6 C12_6 C11_6 -1.9(12) . . . . ?
N2_6 C7_6 C12_6 C11_6 178.9(8) . . . . ?
C10_6 C11_6 C12_6 C7_6 -0.6(12) . . . . ?
C17_6 N3_6 C13_6 C14_6 -1.7(12) . . . . ?
Pd2_2 N3_6 C13_6 C14_6 -176.3(7) 2_656 . . . ?
N3_6 C13_6 C14_6 C15_6 1.7(12) . . . . ?
C13_6 C14_6 C15_6 C16_6 -1.1(12) . . . . ?
C14_6 C15_6 C16_6 C17_6 0.6(11) . . . . ?
C14_6 C15_6 C16_6 C18_6 -178.6(9) . . . . ?
C13_6 N3_6 C17_6 C16_6 1.1(12) . . . . ?
Pd2_2 N3_6 C17_6 C16_6 175.8(7) 2_656 . . . ?
C15_6 C16_6 C17_6 N3_6 -0.6(12) . . . . ?
C18_6 C16_6 C17_6 N3_6 178.6(9) . . . . ?
C19_6 N4_6 C18_6 O3_6 11.2(17) . . . . ?
C19_6 N4_6 C18_6 C16_6 -168.6(9) . . . . ?
C15_6 C16_6 C18_6 O3_6 142.8(13) . . . . ?
C17_6 C16_6 C18_6 O3_6 -36.4(15) . . . . ?
C15_6 C16_6 C18_6 N4_6 -37.4(14) . . . . ?
C17_6 C16_6 C18_6 N4_6 143.4(10) . . . . ?
C18_6 N4_6 C19_6 C20_6 -101.2(13) . . . . ?
C18_6 N4_6 C19_6 C24_6 79.2(14) . . . . ?
C24_6 C19_6 C20_6 C21_6 15.3(14) . . . . ?
N4_6 C19_6 C20_6 C21_6 -164.4(11) . . . . ?
C19_6 C20_6 C21_6 C22_6 -5.7(16) . . . . ?
C20_6 C21_6 C22_6 O4_6 177.1(12) . . . . ?
C20_6 C21_6 C22_6 C23_6 -8.9(16) . . . . ?
C39_6 O4_6 C22_6 C21_6 79.1(15) . . . . ?
C39_6 O4_6 C22_6 C23_6 -95.0(14) . . . . ?
C21_6 C22_6 C23_6 C24_6 12.8(16) . . . . ?
O4_6 C22_6 C23_6 C24_6 -173.1(13) . . . . ?
C22_6 C23_6 C24_6 C19_6 -2.8(17) . . . . ?
C20_6 C19_6 C24_6 C23_6 -11.2(16) . . . . ?
N4_6 C19_6 C24_6 C23_6 168.5(13) . . . . ?
C29_6 N5_6 C25_6 C26_6 2.3(12) . . . . ?
Pd3_3 N5_6 C25_6 C26_6 -178.0(8) . . . . ?
N5_6 C25_6 C26_6 C27_6 -2.3(14) . . . . ?
C25_6 C26_6 C27_6 C28_6 1.6(13) . . . . ?
C26_6 C27_6 C28_6 C29_6 -1.1(12) . . . . ?
C26_6 C27_6 C28_6 C30_6 176.5(10) . . . . ?
C25_6 N5_6 C29_6 C28_6 -1.8(12) . . . . ?
Pd3_3 N5_6 C29_6 C28_6 178.5(7) . . . . ?
C27_6 C28_6 C29_6 N5_6 1.2(13) . . . . ?
C30_6 C28_6 C29_6 N5_6 -176.6(8) . . . . ?
C31_6 N6_6 C30_6 O5_6 2.2(17) . . . . ?
C31_6 N6_6 C30_6 C28_6 -177.4(10) . . . . ?
C29_6 C28_6 C30_6 O5_6 -22.1(12) . . . . ?
C27_6 C28_6 C30_6 O5_6 160.3(10) . . . . ?
C29_6 C28_6 C30_6 N6_6 157.4(9) . . . . ?
C27_6 C28_6 C30_6 N6_6 -20.2(13) . . . . ?
C30_6 N6_6 C31_6 C32_6 170.2(11) . . . . ?
C30_6 N6_6 C31_6 C36_6 -9.4(16) . . . . ?
C36_6 C31_6 C32_6 C33_6 -0.2(14) . . . . ?
N6_6 C31_6 C32_6 C33_6 -179.8(12) . . . . ?
C31_6 C32_6 C33_6 C34_6 1.9(15) . . . . ?
C32_6 C33_6 C34_6 C35_6 -1.8(14) . . . . ?
C32_6 C33_6 C34_6 O6_6 171.2(12) . . . . ?
C41_6 O6_6 C34_6 C35_6 -48.4(15) . . . . ?
C41_6 O6_6 C34_6 C33_6 138.4(11) . . . . ?
C33_6 C34_6 C35_6 C36_6 -0.1(15) . . . . ?
O6_6 C34_6 C35_6 C36_6 -172.8(13) . . . . ?
C34_6 C35_6 C36_6 C31_6 1.8(15) . . . . ?
C32_6 C31_6 C36_6 C35_6 -1.7(14) . . . . ?
N6_6 C31_6 C36_6 C35_6 177.9(13) . . . . ?
C10_6 O2_6 C37_6 C38_6 -142.9(11) . . . . ?
C10_6 O2_6 C37_6 C42_6 40.0(14) . . . . ?
O2_6 C37_6 C38_6 C39_6 -177.1(10) . . . . ?
C42_6 C37_6 C38_6 C39_6 0.0(13) . . . . ?
C22_6 O4_6 C39_6 C38_6 16.5(16) . . . . ?
C22_6 O4_6 C39_6 C40_6 -165.4(10) . . . . ?
C37_6 C38_6 C39_6 O4_6 -179.9(12) . . . . ?
C37_6 C38_6 C39_6 C40_6 2.1(13) . . . . ?
O4_6 C39_6 C40_6 C41_6 179.7(12) . . . . ?
C38_6 C39_6 C40_6 C41_6 -2.1(13) . . . . ?
C34_6 O6_6 C41_6 C40_6 -45.1(15) . . . . ?
C34_6 O6_6 C41_6 C42_6 136.9(11) . . . . ?
C39_6 C40_6 C41_6 O6_6 -177.9(10) . . . . ?
C39_6 C40_6 C41_6 C42_6 0.1(14) . . . . ?
O6_6 C41_6 C42_6 C37_6 179.9(9) . . . . ?
C40_6 C41_6 C42_6 C37_6 1.9(13) . . . . ?
O2_6 C37_6 C42_6 C41_6 175.0(10) . . . . ?
C38_6 C37_6 C42_6 C41_6 -2.0(13) . . . . ?
C5_7 N1_7 C1_7 C2_7 2.5(11) . . . . ?
Pd2_2 N1_7 C1_7 C2_7 -175.2(6) . . . . ?
N1_7 C1_7 C2_7 C3_7 -2.7(12) . . . . ?
C1_7 C2_7 C3_7 C4_7 1.0(11) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.7(11) . . . . ?
C2_7 C3_7 C4_7 C6_7 179.0(8) . . . . ?
C1_7 N1_7 C5_7 C4_7 -0.6(11) . . . . ?
Pd2_2 N1_7 C5_7 C4_7 177.2(6) . . . . ?
C3_7 C4_7 C5_7 N1_7 -0.9(11) . . . . ?
C6_7 C4_7 C5_7 N1_7 -179.3(7) . . . . ?
C7_7 N2_7 C6_7 O1_7 5.4(13) . . . . ?
C7_7 N2_7 C6_7 C4_7 -175.2(7) . . . . ?
C5_7 C4_7 C6_7 O1_7 27.9(11) . . . . ?
C3_7 C4_7 C6_7 O1_7 -150.4(9) . . . . ?
C5_7 C4_7 C6_7 N2_7 -151.5(8) . . . . ?
C3_7 C4_7 C6_7 N2_7 30.2(11) . . . . ?
C6_7 N2_7 C7_7 C8_7 -168.2(8) . . . . ?
C6_7 N2_7 C7_7 C12_7 15.6(12) . . . . ?
C12_7 C7_7 C8_7 C9_7 1.4(11) . . . . ?
N2_7 C7_7 C8_7 C9_7 -175.0(8) . . . . ?
C7_7 C8_7 C9_7 C10_7 0.8(12) . . . . ?
C8_7 C9_7 C10_7 C11_7 -2.6(12) . . . . ?
C8_7 C9_7 C10_7 O2_7 178.0(8) . . . . ?
C37_7 O2_7 C10_7 C11_7 91.4(10) . . . . ?
C37_7 O2_7 C10_7 C9_7 -89.2(9) . . . . ?
C9_7 C10_7 C11_7 C12_7 2.3(12) . . . . ?
O2_7 C10_7 C11_7 C12_7 -178.4(8) . . . . ?
C10_7 C11_7 C12_7 C7_7 0.0(12) . . . . ?
C8_7 C7_7 C12_7 C11_7 -1.8(11) . . . . ?
N2_7 C7_7 C12_7 C11_7 174.5(8) . . . . ?
C17_7 N3_7 C13_7 C14_7 1.2(14) . . . . ?
Pd3_3 N3_7 C13_7 C14_7 179.9(8) . . . . ?
N3_7 C13_7 C14_7 C15_7 0.3(15) . . . . ?
C13_7 C14_7 C15_7 C16_7 -1.1(14) . . . . ?
C14_7 C15_7 C16_7 C17_7 0.5(13) . . . . ?
C14_7 C15_7 C16_7 C18_7 179.7(11) . . . . ?
C13_7 N3_7 C17_7 C16_7 -1.9(15) . . . . ?
Pd3_3 N3_7 C17_7 C16_7 179.4(8) . . . . ?
C15_7 C16_7 C17_7 N3_7 1.0(14) . . . . ?
C18_7 C16_7 C17_7 N3_7 -178.3(11) . . . . ?
C19_7 N4_7 C18_7 O3_7 -0.5(16) . . . . ?
C19_7 N4_7 C18_7 C16_7 175.1(9) . . . . ?
C17_7 C16_7 C18_7 O3_7 -7.9(14) . . . . ?
C15_7 C16_7 C18_7 O3_7 172.8(11) . . . . ?
C17_7 C16_7 C18_7 N4_7 176.3(10) . . . . ?
C15_7 C16_7 C18_7 N4_7 -2.9(15) . . . . ?
C18_7 N4_7 C19_7 C20_7 151.2(10) . . . . ?
C18_7 N4_7 C19_7 C24_7 -31.7(14) . . . . ?
C24_7 C19_7 C20_7 C21_7 0.4(13) . . . . ?
N4_7 C19_7 C20_7 C21_7 177.5(9) . . . . ?
C19_7 C20_7 C21_7 C22_7 -2.6(14) . . . . ?
C20_7 C21_7 C22_7 C23_7 1.2(14) . . . . ?
C20_7 C21_7 C22_7 O4_7 -172.6(9) . . . . ?
C39_7 O4_7 C22_7 C21_7 -65.4(13) . . . . ?
C39_7 O4_7 C22_7 C23_7 120.6(11) . . . . ?
C21_7 C22_7 C23_7 C24_7 2.5(14) . . . . ?
O4_7 C22_7 C23_7 C24_7 176.5(11) . . . . ?
C22_7 C23_7 C24_7 C19_7 -4.7(16) . . . . ?
C20_7 C19_7 C24_7 C23_7 3.3(14) . . . . ?
N4_7 C19_7 C24_7 C23_7 -173.7(11) . . . . ?
C29_7 N5_7 C25_7 C26_7 1.2(10) . . . . ?
Pd1_1 N5_7 C25_7 C26_7 178.8(6) . . . . ?
N5_7 C25_7 C26_7 C27_7 -2.1(11) . . . . ?
C25_7 C26_7 C27_7 C28_7 2.4(11) . . . . ?
C26_7 C27_7 C28_7 C29_7 -2.1(10) . . . . ?
C26_7 C27_7 C28_7 C30_7 176.2(7) . . . . ?
C25_7 N5_7 C29_7 C28_7 -0.9(10) . . . . ?
Pd1_1 N5_7 C29_7 C28_7 -178.6(5) . . . . ?
C27_7 C28_7 C29_7 N5_7 1.4(10) . . . . ?
C30_7 C28_7 C29_7 N5_7 -177.1(7) . . . . ?
C31_7 N6_7 C30_7 O5_7 -0.8(12) . . . . ?
C31_7 N6_7 C30_7 C28_7 178.9(6) . . . . ?
C27_7 C28_7 C30_7 O5_7 -160.3(8) . . . . ?
C29_7 C28_7 C30_7 O5_7 18.1(10) . . . . ?
C27_7 C28_7 C30_7 N6_7 20.0(10) . . . . ?
C29_7 C28_7 C30_7 N6_7 -161.6(7) . . . . ?
C30_7 N6_7 C31_7 C36_7 3.5(11) . . . . ?
C30_7 N6_7 C31_7 C32_7 -177.8(7) . . . . ?
C36_7 C31_7 C32_7 C33_7 -0.2(10) . . . . ?
N6_7 C31_7 C32_7 C33_7 -179.0(7) . . . . ?
C31_7 C32_7 C33_7 C34_7 1.3(10) . . . . ?
C41_7 O6_7 C34_7 C35_7 37.1(10) . . . . ?
C41_7 O6_7 C34_7 C33_7 -146.2(7) . . . . ?
C32_7 C33_7 C34_7 C35_7 -1.4(10) . . . . ?
C32_7 C33_7 C34_7 O6_7 -178.2(7) . . . . ?
O6_7 C34_7 C35_7 C36_7 177.0(7) . . . . ?
C33_7 C34_7 C35_7 C36_7 0.5(10) . . . . ?
C34_7 C35_7 C36_7 C31_7 0.7(11) . . . . ?
C32_7 C31_7 C36_7 C35_7 -0.8(10) . . . . ?
N6_7 C31_7 C36_7 C35_7 177.9(7) . . . . ?
C10_7 O2_7 C37_7 C38_7 169.6(8) . . . . ?
C10_7 O2_7 C37_7 C42_7 -15.4(12) . . . . ?
O2_7 C37_7 C38_7 C39_7 179.0(8) . . . . ?
C42_7 C37_7 C38_7 C39_7 4.0(12) . . . . ?
C37_7 C38_7 C39_7 C40_7 -2.8(12) . . . . ?
C37_7 C38_7 C39_7 O4_7 179.8(10) . . . . ?
C22_7 O4_7 C39_7 C40_7 157.5(10) . . . . ?
C22_7 O4_7 C39_7 C38_7 -24.9(15) . . . . ?
C38_7 C39_7 C40_7 C41_7 0.3(11) . . . . ?
O4_7 C39_7 C40_7 C41_7 177.9(9) . . . . ?
C34_7 O6_7 C41_7 C40_7 46.9(10) . . . . ?
C34_7 O6_7 C41_7 C42_7 -137.0(7) . . . . ?
C39_7 C40_7 C41_7 O6_7 177.0(8) . . . . ?
C39_7 C40_7 C41_7 C42_7 1.1(11) . . . . ?
O2_7 C37_7 C42_7 C41_7 -177.3(8) . . . . ?
C38_7 C37_7 C42_7 C41_7 -2.6(11) . . . . ?
O6_7 C41_7 C42_7 C37_7 -176.2(7) . . . . ?
C40_7 C41_7 C42_7 C37_7 0.0(10) . . . . ?

_refine_diff_density_max         0.953
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.097




_vrf_PLAT029_1NO3                
; 
RESPONSE: Due to highly volatile solvates and cracking on crystals, data 
collection needed to be stopped before full data collection. 
;


_vrf_PLAT023_1NO3                
;
RESPONSE: Owing to the large unit cell, disorders in the solvent region, 
and extremely poor scattering power of the crystals do not allow for higher 
order data to be collected.
;

_vrf_PLAT084_1NO3                
;
RESPONSE: The high wR2 reflects the flexibility of the structure and weak
crystal quality. Nevertheless geometry and ADP restrains ensure a chemically
and physically meaningful structural model.
;

_vrf_PLAT911_1NO3                
;
RESPONSE: Due to highly volatile solvates and cracking on crystals, data 
collection needed to be stopped before full data collection. 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_2C8_sq
_database_code_depnum_ccdc_archive 'CCDC 1888050'
loop_
_audit_author_name
_audit_author_address
'Haeri Lee'
;Pusan National University
South Korea
;
_audit_update_record             
;
2020-01-22 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C396 H378 N48 O78 Pd6 S12'
_chemical_formula_weight         8080.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0058 0.0028 '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 0.0108 0.0056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0182 0.0102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.5162 1.5436 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1784 0.1990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   29.802(4)
_cell_length_b                   29.802(4)
_cell_length_c                   68.496(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     52684(18)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    88744
_cell_measurement_theta_min      0.55
_cell_measurement_theta_max      25.00

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.764
_exptl_crystal_F_000             12546
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    0.431
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.900
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15908
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.068
_diffrn_reflns_theta_max         20.243
_diffrn_reflns_theta_full        20.243
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5568
_reflns_number_gt                3138
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_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          
;Techniques commonly applied for macromolecular structures were employed 
to generate a molecular model and increase robustness of the refinement. 
Stereochemical restraints for all organic ligands, solvents and counter 
ions of the structure were generated by the GRADE program using the GRADE 
Web Server (http://grade.globalphasing.org) and applied in the refinement. 
A GRADE dictionary for SHELXL contains target values and standard deviations 
for 1.2-distances (DFIX) and 1.3-distances (DANG), as well as restraints for 
planar groups (FLAT). The refinement of ADP's for non-hydrogen atoms was 
enabled by using the new rigid bond restraint (RIGU) in the SHELXL 2014 
program in combination with SIMU restraints. 
  
ACTA instruction (Sheldrick, 2017) was employed to generate the CIF. 
  
This structure was treated with SQUEEZE routine of the PLATON 
program, because the crystal lattice contains large voids filled with 
disordered solvent molecules.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²-0.0530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5568
_refine_ls_number_parameters     821
_refine_ls_number_restraints     1527
_refine_ls_R_factor_all          0.2036
_refine_ls_R_factor_gt           0.1499
_refine_ls_wR_factor_ref         0.4504
_refine_ls_wR_factor_gt          0.4205
_refine_ls_goodness_of_fit_ref   1.852
_refine_ls_restrained_S_all      1.676
_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
Pd1_1 Pd 0.31936(10) 0.45197(11) 0.46428(3) 0.1443(14) Uani 1 1 d . . . . .
O1_2 O 0.2861(11) 0.4726(10) 0.3720(2) 0.255(10) Uani 1 1 d D U . . .
N1_2 N 0.2810(9) 0.4556(10) 0.4403(2) 0.195(8) Uani 1 1 d D U . . .
C1_2 C 0.2413(10) 0.4644(10) 0.4415(3) 0.207(9) Uani 1 1 d D U . . .
H1_2 H 0.229690 0.467228 0.454157 0.248 Uiso 1 1 calc R U . . .
O2_2 O 0.3714(8) 0.3510(7) 0.3188(2) 0.209(8) Uani 1 1 d D U . . .
N2_2 N 0.3194(8) 0.4256(8) 0.3842(3) 0.223(8) Uani 1 1 d D U . . .
H2N_2 H 0.325381 0.414733 0.395308 0.268 Uiso 1 1 calc R U . . .
C2_2 C 0.2160(9) 0.4697(11) 0.4254(3) 0.209(9) Uani 1 1 d D U . . .
H2_2 H 0.187638 0.475633 0.426869 0.251 Uiso 1 1 calc R U . . .
O3_2 O 0.2236(7) 0.2128(7) 0.2185(3) 0.181(8) Uani 1 1 d D U . . .
N3_2 N 0.1790(9) 0.0381(7) 0.2050(2) 0.156(7) Uani 1 1 d D U . . .
C3_2 C 0.2338(10) 0.4660(11) 0.4071(3) 0.211(8) Uani 1 1 d D U . . .
H3_2 H 0.217874 0.469674 0.395647 0.253 Uiso 1 1 calc R U . . .
O4_2 O 0.4471(7) 0.3660(7) 0.2566(2) 0.185(7) Uani 1 1 d D U . . .
N4_2 N 0.2755(6) 0.1844(7) 0.2306(2) 0.149(7) Uani 1 1 d D U . . .
H4N_2 H 0.278596 0.156941 0.232542 0.179 Uiso 1 1 calc R U . . .
C4_2 C 0.2754(9) 0.4569(9) 0.4056(2) 0.205(8) Uani 1 1 d D U . . .
O5_2 O 0.5395(8) 0.6478(11) 0.2206(4) 0.307(15) Uani 1 1 d D U . . .
N5_2 N 0.7084(7) 0.7727(8) 0.2010(3) 0.180(8) Uani 1 1 d D U . . .
C5_2 C 0.2973(9) 0.4522(10) 0.4227(3) 0.192(8) Uani 1 1 d D U . . .
H5_2 H 0.325687 0.446259 0.421759 0.230 Uiso 1 1 calc R U . . .
O6_2 O 0.5159(8) 0.5136(6) 0.2983(2) 0.208(8) Uani 1 1 d D U . . .
N6_2 N 0.6079(8) 0.6593(8) 0.2392(3) 0.208(9) Uani 1 1 d D U . . .
H6N_2 H 0.641863 0.677828 0.239912 0.250 Uiso 1 1 calc R U . . .
C6_2 C 0.2947(8) 0.4527(8) 0.3859(2) 0.223(9) Uani 1 1 d D U . . .
C7_2 C 0.3372(9) 0.4117(9) 0.3675(3) 0.231(9) Uani 1 1 d D U . . .
C8_2 C 0.3278(11) 0.4240(10) 0.3488(3) 0.240(9) Uani 1 1 d D U . . .
H8_2 H 0.311585 0.444188 0.347208 0.288 Uiso 1 1 calc R U . . .
C9_2 C 0.3424(11) 0.4065(10) 0.3327(3) 0.243(9) Uani 1 1 d D U . . .
H9_2 H 0.338172 0.416411 0.320012 0.291 Uiso 1 1 calc R U . . .
C10_2 C 0.3634(9) 0.3743(8) 0.3351(3) 0.229(9) Uani 1 1 d D U . . .
C11_2 C 0.3732(11) 0.3622(10) 0.3536(3) 0.229(9) Uani 1 1 d D U . . .
H11_2 H 0.388010 0.340661 0.355231 0.275 Uiso 1 1 calc R U . . .
C12_2 C 0.3610(10) 0.3823(10) 0.3695(3) 0.228(9) Uani 1 1 d D U . . .
H12_2 H 0.369127 0.375787 0.382235 0.273 Uiso 1 1 calc R U . . .
C13_2 C 0.1312(8) 0.0255(8) 0.2000(3) 0.169(9) Uani 1 1 d D U . . .
H13_2 H 0.108831 -0.008145 0.194943 0.202 Uiso 1 1 calc R U . . .
C14_2 C 0.1125(7) 0.0596(9) 0.2019(3) 0.175(9) Uani 1 1 d D U . . .
H14_2 H 0.077896 0.049315 0.198304 0.210 Uiso 1 1 calc R U . . .
C15_2 C 0.1453(8) 0.1087(8) 0.2090(3) 0.160(8) Uani 1 1 d D U . . .
H15_2 H 0.133231 0.132540 0.210469 0.193 Uiso 1 1 calc R U . . .
C16_2 C 0.1962(7) 0.1233(6) 0.2140(2) 0.150(7) Uani 1 1 d D U . . .
C17_2 C 0.2101(7) 0.0856(8) 0.2117(2) 0.143(7) Uani 1 1 d D U . . .
H17_2 H 0.244514 0.094476 0.215058 0.171 Uiso 1 1 calc R U . . .
C18_2 C 0.2323(6) 0.1771(6) 0.2211(2) 0.160(8) Uani 1 1 d D U . . .
C19_2 C 0.3157(7) 0.2321(7) 0.2376(2) 0.163(8) Uani 1 1 d D U . . .
C20_2 C 0.3574(8) 0.2307(7) 0.2460(3) 0.169(8) Uani 1 1 d D U . . .
H20_2 H 0.356232 0.198418 0.247366 0.202 Uiso 1 1 calc R U . . .
C21_2 C 0.4002(7) 0.2751(9) 0.2525(3) 0.179(8) Uani 1 1 d D U . . .
H21_2 H 0.428309 0.273446 0.258306 0.215 Uiso 1 1 calc R U . . .
C22_2 C 0.4020(7) 0.3224(7) 0.2506(2) 0.166(8) Uani 1 1 d D U . . .
C23_2 C 0.3603(9) 0.3242(7) 0.2428(3) 0.179(8) Uani 1 1 d D U . . .
H23_2 H 0.360954 0.356319 0.241961 0.214 Uiso 1 1 calc R U . . .
C24_2 C 0.3176(8) 0.2793(9) 0.2362(3) 0.176(8) Uani 1 1 d D U . . .
H24_2 H 0.289137 0.280868 0.230711 0.211 Uiso 1 1 calc R U . . .
C25_2 C 0.6890(9) 0.7940(8) 0.1888(3) 0.191(9) Uani 1 1 d D U . . .
H25_2 H 0.712472 0.820781 0.180355 0.229 Uiso 1 1 calc R U . . .
C26_2 C 0.6364(9) 0.7792(9) 0.1877(3) 0.201(10) Uani 1 1 d D U . . .
H26_2 H 0.624430 0.795441 0.178907 0.241 Uiso 1 1 calc R U . . .
C27_2 C 0.6028(7) 0.7399(9) 0.2000(3) 0.198(9) Uani 1 1 d D U . . .
H27_2 H 0.566768 0.728581 0.199867 0.238 Uiso 1 1 calc R U . . .
C28_2 C 0.6221(8) 0.7172(7) 0.2126(3) 0.188(9) Uani 1 1 d D U . . .
C29_2 C 0.6748(8) 0.7351(8) 0.2127(3) 0.172(9) Uani 1 1 d D U . . .
H29_2 H 0.687835 0.719893 0.221641 0.206 Uiso 1 1 calc R U . . .
C30_2 C 0.5857(8) 0.6719(7) 0.2247(3) 0.215(10) Uani 1 1 d D U . . .
C31_2 C 0.5834(9) 0.6202(7) 0.2532(3) 0.203(9) Uani 1 1 d D U . . .
C32_2 C 0.5304(9) 0.5969(9) 0.2563(3) 0.202(9) Uani 1 1 d D U . . .
H32_2 H 0.509823 0.605954 0.248520 0.242 Uiso 1 1 calc R U . . .
C33_2 C 0.5079(8) 0.5602(9) 0.2709(3) 0.209(10) Uani 1 1 d D U . . .
H33_2 H 0.471411 0.543174 0.272804 0.251 Uiso 1 1 calc R U . . .
C34_2 C 0.5378(9) 0.5481(7) 0.2829(3) 0.198(9) Uani 1 1 d D U . . .
C35_2 C 0.5906(9) 0.5713(9) 0.2797(3) 0.211(10) Uani 1 1 d D U . . .
H35_2 H 0.611436 0.562985 0.287732 0.253 Uiso 1 1 calc R U . . .
C36_2 C 0.6126(8) 0.6065(9) 0.2647(3) 0.218(10) Uani 1 1 d D U . . .
H36_2 H 0.648693 0.621776 0.262248 0.262 Uiso 1 1 calc R U . . .
C37_2 C 0.4070(7) 0.3829(7) 0.3049(3) 0.194(9) Uani 1 1 d D U . . .
C38_2 C 0.4070(8) 0.3603(7) 0.2873(3) 0.192(10) Uani 1 1 d D U . . .
H38_2 H 0.381558 0.325434 0.284551 0.231 Uiso 1 1 calc R U . . .
C39_2 C 0.4448(8) 0.3896(7) 0.2737(2) 0.186(9) Uani 1 1 d D U . . .
C40_2 C 0.4814(8) 0.4408(7) 0.2772(3) 0.176(9) Uani 1 1 d D U . . .
H40_2 H 0.506951 0.460700 0.267682 0.212 Uiso 1 1 calc R U . . .
C41_2 C 0.4797(7) 0.4623(6) 0.2948(3) 0.178(9) Uani 1 1 d D U . . .
C42_2 C 0.4431(9) 0.4340(7) 0.3088(3) 0.182(9) Uani 1 1 d D U . . .
H42_2 H 0.442612 0.449356 0.320922 0.218 Uiso 1 1 calc R U . . .
O1_3 O 0.5001(7) 0.4359(8) 0.5124(2) 0.169(7) Uani 1 1 d D U . . .
N1_3 N 0.3553(7) 0.4455(7) 0.4884(2) 0.135(6) Uani 1 1 d D U . . .
C1_3 C 0.3400(7) 0.4469(8) 0.5065(3) 0.139(7) Uani 1 1 d D U . . .
H1_3 H 0.310524 0.450661 0.508364 0.167 Uiso 1 1 calc R U . . .
O2_3 O 0.6570(6) 0.4191(7) 0.4507(2) 0.134(5) Uani 1 1 d D U . . .
N2_3 N 0.4869(6) 0.4290(7) 0.4798(2) 0.135(6) Uani 1 1 d D U . . .
H2N_3 H 0.466679 0.429414 0.470499 0.162 Uiso 1 1 calc R U . . .
C2_3 C 0.3657(8) 0.4430(8) 0.5227(2) 0.142(7) Uani 1 1 d D U . . .
H2A_3 H 0.354362 0.444325 0.535561 0.171 Uiso 1 1 calc R U . . .
C3_3 C 0.4083(8) 0.4370(8) 0.5196(2) 0.140(7) Uani 1 1 d D U . . .
H3_3 H 0.426768 0.434433 0.530482 0.168 Uiso 1 1 calc R U . . .
C4_3 C 0.4245(6) 0.4348(7) 0.5007(3) 0.133(6) Uani 1 1 d D U . . .
C5_3 C 0.3955(7) 0.4387(8) 0.4857(2) 0.134(7) Uani 1 1 d D U . . .
H5_3 H 0.405092 0.436409 0.472625 0.161 Uiso 1 1 calc R U . . .
C6_3 C 0.4730(6) 0.4326(7) 0.4983(2) 0.144(7) Uani 1 1 d D U . . .
C7_3 C 0.5297(6) 0.4248(7) 0.4736(3) 0.131(6) Uani 1 1 d D U . . .
C8_3 C 0.5615(7) 0.4166(8) 0.4860(2) 0.129(7) Uani 1 1 d D U . . .
H8_3 H 0.554973 0.413314 0.499607 0.155 Uiso 1 1 calc R U . . .
C9_3 C 0.6027(7) 0.4130(8) 0.4785(3) 0.136(7) Uani 1 1 d D U . . .
H9_3 H 0.622920 0.405107 0.487115 0.163 Uiso 1 1 calc R U . . .
C10_3 C 0.6151(6) 0.4205(7) 0.4589(3) 0.128(6) Uani 1 1 d D U . . .
C11_3 C 0.5838(7) 0.4297(8) 0.4466(2) 0.142(7) Uani 1 1 d D U . . .
H11_3 H 0.591524 0.434872 0.433036 0.170 Uiso 1 1 calc R U . . .
C12_3 C 0.5415(7) 0.4314(8) 0.4538(2) 0.138(7) Uani 1 1 d D U . . .
H12_3 H 0.519991 0.437078 0.445132 0.165 Uiso 1 1 calc R U . . .
C37_3 C 0.6601(11) 0.3744(10) 0.4516(4) 0.129(7) Uani 1 1 d D U . . .
C38_3 C 0.7102(10) 0.3829(9) 0.4519(3) 0.119(8) Uani 1 1 d D U . . .
H38_3 H 0.739714 0.416693 0.452329 0.143 Uiso 1 1 calc R U . . .
S1_4 S 0.4187(5) 0.4283(5) 0.42538(16) 0.185(4) Uani 1 1 d D U . . .
O2_4 O 0.4533(8) 0.4136(9) 0.4129(3) 0.217(7) Uani 1 1 d D U . . .
O3_4 O 0.3643(7) 0.3940(8) 0.4216(3) 0.175(7) Uani 1 1 d D U . . .
O4_4 O 0.4264(9) 0.4783(8) 0.4189(3) 0.225(9) Uani 1 1 d D U . . .
O5_4 O 0.4332(9) 0.4314(11) 0.4450(2) 0.233(9) Uani 1 1 d D U . . .
C6_4 C 0.5088(10) 0.4417(17) 0.4077(5) 0.316(13) Uani 1 1 d D U . . .
H6A_4 H 0.527007 0.426697 0.414922 0.380 Uiso 1 1 calc R U . . .
H6AB_4 H 0.524332 0.478543 0.411512 0.380 Uiso 1 1 calc R U . . .
C7_4 C 0.5152(18) 0.4377(16) 0.3856(5) 0.364(15) Uani 1 1 d D U . . .
H7A_4 H 0.534126 0.419928 0.382480 0.437 Uiso 1 1 d R U . . .
H7AB_4 H 0.481571 0.419399 0.379342 0.437 Uiso 1 1 d R U . . .
C8_4 C 0.540(2) 0.4956(17) 0.3786(6) 0.399(16) Uani 1 1 d D U . . .
H8A_4 H 0.528215 0.518347 0.383698 0.478 Uiso 1 1 d R U . . .
H8AB_4 H 0.575184 0.508880 0.383197 0.478 Uiso 1 1 d R U . . .
C9_4 C 0.5479(18) 0.505(2) 0.3581(6) 0.401(17) Uani 1 1 d D U . . .
H9A_4 H 0.558044 0.541713 0.355180 0.481 Uiso 1 1 calc R U . . .
H9AB_4 H 0.515710 0.482268 0.350827 0.481 Uiso 1 1 calc R U . . .
C11_4 C 0.621(2) 0.524(2) 0.3332(8) 0.422(19) Uani 1 1 d D U . . .
H11A_4 H 0.637920 0.560786 0.336319 0.507 Uiso 1 1 d R U . . .
H11B_4 H 0.593134 0.516975 0.324099 0.507 Uiso 1 1 d R U . . .
C10_4 C 0.592(2) 0.494(2) 0.3520(7) 0.423(18) Uani 1 1 d D U . . .
H10A_4 H 0.617936 0.499768 0.361661 0.507 Uiso 1 1 d R U . . .
H10B_4 H 0.576821 0.458988 0.347400 0.507 Uiso 1 1 d R U . . .
C12_4 C 0.650(2) 0.501(3) 0.3239(8) 0.43(2) Uani 1 1 d D U . . .
H12A_4 H 0.683838 0.532539 0.324231 0.512 Uiso 1 1 d R U . . .
H12B_4 H 0.652778 0.474640 0.331040 0.512 Uiso 1 1 d R U . . .
C13_4 C 0.653(2) 0.492(3) 0.3027(8) 0.41(2) Uani 1 1 d D U . . .
H13A_4 H 0.674695 0.476296 0.300787 0.610 Uiso 1 1 calc R U . . .
H13B_4 H 0.617664 0.467761 0.297870 0.610 Uiso 1 1 calc R U . . .
H13C_4 H 0.667125 0.524443 0.295571 0.610 Uiso 1 1 calc R U . . .
O1_5 O 0.4731(9) 0.2230(8) 0.5129(3) 0.182(7) Uani 1 1 d . U . . .
C1_5 C 0.4474(14) 0.2927(13) 0.5022(4) 0.195(9) Uani 1 1 d . U . . .
H1A_5^a H 0.459704 0.325700 0.495358 0.293 Uiso 0.734(19) 1 calc R U P A 1
H1B_5^a H 0.416297 0.265655 0.495642 0.293 Uiso 0.734(19) 1 calc R U P A 1
H1C_5^a H 0.439043 0.296106 0.515730 0.293 Uiso 0.734(19) 1 calc R U P A 1
H1D_5^b H 0.431268 0.302924 0.491958 0.293 Uiso 0.266(19) 1 calc R U P A 2
H1E_5^b H 0.428249 0.286869 0.514419 0.293 Uiso 0.266(19) 1 calc R U P A 2
H1F_5^b H 0.483384 0.320210 0.504028 0.293 Uiso 0.266(19) 1 calc R U P A 2
C2_5 C 0.4992(13) 0.2640(12) 0.4784(4) 0.199(9) Uani 1 1 d . U . . .
H2A_5^a H 0.512794 0.296167 0.470893 0.299 Uiso 0.734(19) 1 calc R U P A 1
H2B_5^a H 0.522528 0.249879 0.476980 0.299 Uiso 0.734(19) 1 calc R U P A 1
H2C_5^a H 0.464740 0.238735 0.473500 0.299 Uiso 0.734(19) 1 calc R U P A 1
H2D_5^b H 0.502086 0.234646 0.473451 0.299 Uiso 0.266(19) 1 calc R U P A 2
H2E_5^b H 0.492440 0.281076 0.467500 0.299 Uiso 0.266(19) 1 calc R U P A 2
H2F_5^b H 0.531650 0.288715 0.484835 0.299 Uiso 0.266(19) 1 calc R U P A 2
S1_5^a S 0.4951(8) 0.2760(7) 0.5018(2) 0.198(7) Uani 0.734(19) 1 d . U P A 1
S1_5^b S 0.446(2) 0.241(2) 0.4958(6) 0.202(9) Uani 0.266(19) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1_1 N3_2_$1 1.965(18) 17 ?
Pd1_1 N5_2_$2 2.020(18) 18_545 ?
Pd1_1 N1_3 2.027(14) . ?
Pd1_1 N1_2 2.033(17) . ?
O1_2 C6_2 1.216(11) . ?
N1_2 C5_2 1.325(11) . ?
N1_2 C1_2 1.336(11) . ?
C1_2 C2_2 1.391(14) . ?
C1_2 H1_2 0.9500 . ?
O2_2 C37_2 1.388(13) . ?
O2_2 C10_2 1.397(13) . ?
N2_2 C6_2 1.343(11) . ?
N2_2 C7_2 1.410(12) . ?
N2_2 H2N_2 0.8800 . ?
C2_2 C3_2 1.389(10) . ?
C2_2 H2_2 0.9500 . ?
O3_2 C18_2 1.229(11) . ?
N3_2 C13_2 1.324(11) . ?
N3_2 C17_2 1.327(11) . ?
C3_2 C4_2 1.400(11) . ?
C3_2 H3_2 0.9500 . ?
O4_2 C22_2 1.385(13) . ?
O4_2 C39_2 1.388(13) . ?
N4_2 C18_2 1.357(11) . ?
N4_2 C19_2 1.408(12) . ?
N4_2 H4N_2 0.8800 . ?
C4_2 C5_2 1.381(9) . ?
C4_2 C6_2 1.496(10) . ?
O5_2 C30_2 1.225(11) . ?
N5_2 C29_2 1.335(11) . ?
N5_2 C25_2 1.340(11) . ?
C5_2 H5_2 0.9500 . ?
O6_2 C41_2 1.383(13) . ?
O6_2 C34_2 1.391(13) . ?
N6_2 C30_2 1.343(12) . ?
N6_2 C31_2 1.399(12) . ?
N6_2 H6N_2 0.8800 . ?
C7_2 C12_2 1.384(11) . ?
C7_2 C8_2 1.393(11) . ?
C8_2 C9_2 1.378(10) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.391(11) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.385(11) . ?
C11_2 C12_2 1.378(10) . ?
C11_2 H11_2 0.9500 . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.385(14) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.380(10) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.396(11) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.388(9) . ?
C16_2 C18_2 1.496(10) . ?
C17_2 H17_2 0.9500 . ?
C19_2 C24_2 1.381(11) . ?
C19_2 C20_2 1.391(11) . ?
C20_2 C21_2 1.373(10) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.389(11) . ?
C21_2 H21_2 0.9500 . ?
C22_2 C23_2 1.378(11) . ?
C23_2 C24_2 1.384(10) . ?
C23_2 H23_2 0.9500 . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.402(14) . ?
C25_2 H25_2 0.9500 . ?
C26_2 C27_2 1.384(10) . ?
C26_2 H26_2 0.9500 . ?
C27_2 C28_2 1.387(11) . ?
C27_2 H27_2 0.9500 . ?
C28_2 C29_2 1.385(9) . ?
C28_2 C30_2 1.490(10) . ?
C29_2 H29_2 0.9500 . ?
C31_2 C36_2 1.380(11) . ?
C31_2 C32_2 1.387(11) . ?
C32_2 C33_2 1.383(10) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.383(11) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.385(11) . ?
C35_2 C36_2 1.378(10) . ?
C35_2 H35_2 0.9500 . ?
C36_2 H36_2 0.9500 . ?
C37_2 C42_2 1.382(10) . ?
C37_2 C38_2 1.383(10) . ?
C38_2 C39_2 1.382(10) . ?
C38_2 H38_2 0.9500 . ?
C39_2 C40_2 1.383(10) . ?
C40_2 C41_2 1.380(10) . ?
C40_2 H40_2 0.9500 . ?
C41_2 C42_2 1.379(10) . ?
C42_2 H42_2 0.9500 . ?
O1_3 C6_3 1.235(11) . ?
N1_3 C5_3 1.325(10) . ?
N1_3 C1_3 1.328(11) . ?
C1_3 C2_3 1.388(13) . ?
C1_3 H1_3 0.9500 . ?
O2_3 C37_3 1.383(15) . ?
O2_3 C10_3 1.388(13) . ?
N2_3 C6_3 1.351(11) . ?
N2_3 C7_3 1.408(12) . ?
N2_3 H2N_3 0.8800 . ?
C2_3 C3_3 1.384(10) . ?
C2_3 H2A_3 0.9500 . ?
C3_3 C4_3 1.396(10) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.386(9) . ?
C4_3 C6_3 1.490(10) . ?
C5_3 H5_3 0.9500 . ?
C7_3 C8_3 1.381(11) . ?
C7_3 C12_3 1.389(10) . ?
C8_3 C9_3 1.383(10) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.381(11) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.385(11) . ?
C11_3 C12_3 1.380(10) . ?
C11_3 H11_3 0.9500 . ?
C12_3 H12_3 0.9500 . ?
C37_3 C38_3_$4 1.35(2) 2_655 ?
C37_3 C38_3 1.385(11) . ?
C38_3 H38_3 0.9500 . ?
S1_4 O5_4 1.398(13) . ?
S1_4 O3_4 1.442(13) . ?
S1_4 O4_4 1.460(15) . ?
S1_4 O2_4 1.559(14) . ?
O2_4 C6_4 1.476(18) . ?
C6_4 C7_4 1.54(2) . ?
C6_4 H6A_4 0.9900 . ?
C6_4 H6AB_4 0.9900 . ?
C7_4 C8_4 1.58(3) . ?
C7_4 H7A_4 0.9701 . ?
C7_4 H7AB_4 0.9700 . ?
C8_4 C9_4 1.43(3) . ?
C8_4 H8A_4 0.9700 . ?
C8_4 H8AB_4 0.9700 . ?
C9_4 C10_4 1.56(3) . ?
C9_4 H9A_4 0.9900 . ?
C9_4 H9AB_4 0.9900 . ?
C11_4 C12_4 1.49(3) . ?
C11_4 C10_4 1.55(3) . ?
C11_4 H11A_4 0.9701 . ?
C11_4 H11B_4 0.9700 . ?
C10_4 H10A_4 0.9700 . ?
C10_4 H10B_4 0.9700 . ?
C12_4 C13_4 1.49(4) . ?
C12_4 H12A_4 0.9700 . ?
C12_4 H12B_4 0.9700 . ?
C13_4 H13A_4 0.9800 . ?
C13_4 H13B_4 0.9800 . ?
C13_4 H13C_4 0.9800 . ?
O1_5 S1_5^a 1.57(2) . ?
O1_5 S1_5^b 1.65(5) . ?
C1_5 S1_5^b 1.59(5) . ?
C1_5 S1_5^a 1.72(3) . ?
C1_5 H1A_5^a 0.9800 . ?
C1_5 H1B_5^a 0.9800 . ?
C1_5 H1C_5^a 0.9800 . ?
C1_5 H1D_5^b 0.9800 . ?
C1_5 H1E_5^b 0.9800 . ?
C1_5 H1F_5^b 0.9800 . ?
C2_5 S1_5^a 1.66(3) . ?
C2_5 S1_5^b 1.82(5) . ?
C2_5 H2A_5^a 0.9800 . ?
C2_5 H2B_5^a 0.9800 . ?
C2_5 H2C_5^a 0.9800 . ?
C2_5 H2D_5^b 0.9800 . ?
C2_5 H2E_5^b 0.9800 . ?
C2_5 H2F_5^b 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3_2 Pd1_1 N5_2_$2 175.9(9) 17 18_545 ?
N3_2 Pd1_1 N1_3 91.2(7) 17 . ?
N5_2 Pd1_1 N1_3 88.9(8) 18_545 . ?
N3_2 Pd1_1 N1_2 91.1(9) 17 . ?
N5_2 Pd1_1 N1_2 88.9(10) 18_545 . ?
N1_3 Pd1_1 N1_2 177.7(9) . . ?
C5_2 N1_2 C1_2 117.8(12) . . ?
C5_2 N1_2 Pd1_1 119.6(14) . . ?
C1_2 N1_2 Pd1_1 122.5(14) . . ?
N1_2 C1_2 C2_2 123.9(13) . . ?
N1_2 C1_2 H1_2 118.1 . . ?
C2_2 C1_2 H1_2 118.1 . . ?
C37_2 O2_2 C10_2 118.1(15) . . ?
C6_2 N2_2 C7_2 130.3(15) . . ?
C6_2 N2_2 H2N_2 114.8 . . ?
C7_2 N2_2 H2N_2 114.8 . . ?
C3_2 C2_2 C1_2 117.3(12) . . ?
C3_2 C2_2 H2_2 121.4 . . ?
C1_2 C2_2 H2_2 121.4 . . ?
C13_2 N3_2 C17_2 118.0(13) . . ?
C13_2 N3_2 Pd1_1_$2 119.1(15) . 18_545 ?
C17_2 N3_2 Pd1_1_$2 122.9(15) . 18_545 ?
C2_2 C3_2 C4_2 119.5(11) . . ?
C2_2 C3_2 H3_2 120.2 . . ?
C4_2 C3_2 H3_2 120.2 . . ?
C22_2 O4_2 C39_2 117.0(14) . . ?
C18_2 N4_2 C19_2 125.8(15) . . ?
C18_2 N4_2 H4N_2 117.1 . . ?
C19_2 N4_2 H4N_2 117.1 . . ?
C5_2 C4_2 C3_2 117.8(10) . . ?
C5_2 C4_2 C6_2 122.4(15) . . ?
C3_2 C4_2 C6_2 119.8(14) . . ?
C29_2 N5_2 C25_2 117.0(12) . . ?
C29_2 N5_2 Pd1_1_$1 121.8(14) . 17 ?
C25_2 N5_2 Pd1_1_$1 121.1(14) . 17 ?
N1_2 C5_2 C4_2 123.8(11) . . ?
N1_2 C5_2 H5_2 118.1 . . ?
C4_2 C5_2 H5_2 118.1 . . ?
C41_2 O6_2 C34_2 120.3(15) . . ?
C30_2 N6_2 C31_2 127.7(16) . . ?
C30_2 N6_2 H6N_2 116.1 . . ?
C31_2 N6_2 H6N_2 116.1 . . ?
O1_2 C6_2 N2_2 122.5(14) . . ?
O1_2 C6_2 C4_2 119.0(14) . . ?
N2_2 C6_2 C4_2 118.5(13) . . ?
C12_2 C7_2 C8_2 119.5(10) . . ?
C12_2 C7_2 N2_2 119.4(17) . . ?
C8_2 C7_2 N2_2 121.0(16) . . ?
C9_2 C8_2 C7_2 119.4(11) . . ?
C9_2 C8_2 H8_2 120.3 . . ?
C7_2 C8_2 H8_2 120.3 . . ?
C8_2 C9_2 C10_2 120.1(12) . . ?
C8_2 C9_2 H9_2 119.9 . . ?
C10_2 C9_2 H9_2 119.9 . . ?
C11_2 C10_2 C9_2 120.8(11) . . ?
C11_2 C10_2 O2_2 119.3(18) . . ?
C9_2 C10_2 O2_2 119.7(18) . . ?
C12_2 C11_2 C10_2 118.3(11) . . ?
C12_2 C11_2 H11_2 120.9 . . ?
C10_2 C11_2 H11_2 120.9 . . ?
C11_2 C12_2 C7_2 121.7(11) . . ?
C11_2 C12_2 H12_2 119.2 . . ?
C7_2 C12_2 H12_2 119.2 . . ?
N3_2 C13_2 C14_2 122.6(13) . . ?
N3_2 C13_2 H13_2 118.7 . . ?
C14_2 C13_2 H13_2 118.7 . . ?
C15_2 C14_2 C13_2 118.6(12) . . ?
C15_2 C14_2 H14_2 120.7 . . ?
C13_2 C14_2 H14_2 120.7 . . ?
C14_2 C15_2 C16_2 120.1(11) . . ?
C14_2 C15_2 H15_2 120.0 . . ?
C16_2 C15_2 H15_2 120.0 . . ?
C17_2 C16_2 C15_2 115.9(10) . . ?
C17_2 C16_2 C18_2 124.0(15) . . ?
C15_2 C16_2 C18_2 120.1(15) . . ?
N3_2 C17_2 C16_2 124.8(12) . . ?
N3_2 C17_2 H17_2 117.6 . . ?
C16_2 C17_2 H17_2 117.6 . . ?
O3_2 C18_2 N4_2 121.5(14) . . ?
O3_2 C18_2 C16_2 122.1(14) . . ?
N4_2 C18_2 C16_2 116.4(13) . . ?
C24_2 C19_2 C20_2 118.5(11) . . ?
C24_2 C19_2 N4_2 125.8(18) . . ?
C20_2 C19_2 N4_2 115.7(17) . . ?
C21_2 C20_2 C19_2 121.3(11) . . ?
C21_2 C20_2 H20_2 119.4 . . ?
C19_2 C20_2 H20_2 119.4 . . ?
C20_2 C21_2 C22_2 119.5(12) . . ?
C20_2 C21_2 H21_2 120.2 . . ?
C22_2 C21_2 H21_2 120.2 . . ?
C23_2 C22_2 O4_2 123(2) . . ?
C23_2 C22_2 C21_2 119.9(11) . . ?
O4_2 C22_2 C21_2 116.9(19) . . ?
C22_2 C23_2 C24_2 120.1(12) . . ?
C22_2 C23_2 H23_2 120.0 . . ?
C24_2 C23_2 H23_2 120.0 . . ?
C19_2 C24_2 C23_2 120.8(11) . . ?
C19_2 C24_2 H24_2 119.6 . . ?
C23_2 C24_2 H24_2 119.6 . . ?
N5_2 C25_2 C26_2 124.1(13) . . ?
N5_2 C25_2 H25_2 117.9 . . ?
C26_2 C25_2 H25_2 117.9 . . ?
C27_2 C26_2 C25_2 117.3(12) . . ?
C27_2 C26_2 H26_2 121.3 . . ?
C25_2 C26_2 H26_2 121.3 . . ?
C26_2 C27_2 C28_2 119.3(11) . . ?
C26_2 C27_2 H27_2 120.4 . . ?
C28_2 C27_2 H27_2 120.4 . . ?
C29_2 C28_2 C27_2 118.9(10) . . ?
C29_2 C28_2 C30_2 121.2(15) . . ?
C27_2 C28_2 C30_2 119.7(15) . . ?
N5_2 C29_2 C28_2 123.3(12) . . ?
N5_2 C29_2 H29_2 118.3 . . ?
C28_2 C29_2 H29_2 118.3 . . ?
O5_2 C30_2 N6_2 124.8(15) . . ?
O5_2 C30_2 C28_2 120.0(14) . . ?
N6_2 C30_2 C28_2 115.2(13) . . ?
C36_2 C31_2 C32_2 119.3(11) . . ?
C36_2 C31_2 N6_2 119.6(18) . . ?
C32_2 C31_2 N6_2 120.9(17) . . ?
C33_2 C32_2 C31_2 119.5(11) . . ?
C33_2 C32_2 H32_2 120.3 . . ?
C31_2 C32_2 H32_2 120.3 . . ?
C32_2 C33_2 C34_2 120.7(12) . . ?
C32_2 C33_2 H33_2 119.6 . . ?
C34_2 C33_2 H33_2 119.6 . . ?
C33_2 C34_2 C35_2 119.9(11) . . ?
C33_2 C34_2 O6_2 121.1(19) . . ?
C35_2 C34_2 O6_2 119.0(19) . . ?
C36_2 C35_2 C34_2 119.0(12) . . ?
C36_2 C35_2 H35_2 120.5 . . ?
C34_2 C35_2 H35_2 120.5 . . ?
C35_2 C36_2 C31_2 121.5(12) . . ?
C35_2 C36_2 H36_2 119.3 . . ?
C31_2 C36_2 H36_2 119.3 . . ?
C42_2 C37_2 C38_2 121.0(12) . . ?
C42_2 C37_2 O2_2 121.9(15) . . ?
C38_2 C37_2 O2_2 116.9(15) . . ?
C39_2 C38_2 C37_2 118.6(11) . . ?
C39_2 C38_2 H38_2 120.7 . . ?
C37_2 C38_2 H38_2 120.7 . . ?
C38_2 C39_2 C40_2 121.7(12) . . ?
C38_2 C39_2 O4_2 118.8(15) . . ?
C40_2 C39_2 O4_2 119.5(16) . . ?
C41_2 C40_2 C39_2 118.0(11) . . ?
C41_2 C40_2 H40_2 121.0 . . ?
C39_2 C40_2 H40_2 121.0 . . ?
C42_2 C41_2 C40_2 121.8(12) . . ?
C42_2 C41_2 O6_2 119.8(16) . . ?
C40_2 C41_2 O6_2 118.4(15) . . ?
C41_2 C42_2 C37_2 118.8(11) . . ?
C41_2 C42_2 H42_2 120.6 . . ?
C37_2 C42_2 H42_2 120.6 . . ?
C5_3 N1_3 C1_3 119.0(12) . . ?
C5_3 N1_3 Pd1_1 117.5(12) . . ?
C1_3 N1_3 Pd1_1 123.5(13) . . ?
N1_3 C1_3 C2_3 122.4(12) . . ?
N1_3 C1_3 H1_3 118.8 . . ?
C2_3 C1_3 H1_3 118.8 . . ?
C37_3 O2_3 C10_3 120.4(17) . . ?
C6_3 N2_3 C7_3 127.9(14) . . ?
C6_3 N2_3 H2N_3 116.0 . . ?
C7_3 N2_3 H2N_3 116.0 . . ?
C3_3 C2_3 C1_3 117.9(12) . . ?
C3_3 C2_3 H2A_3 121.1 . . ?
C1_3 C2_3 H2A_3 121.1 . . ?
C2_3 C3_3 C4_3 120.6(11) . . ?
C2_3 C3_3 H3_3 119.7 . . ?
C4_3 C3_3 H3_3 119.7 . . ?
C5_3 C4_3 C3_3 116.3(10) . . ?
C5_3 C4_3 C6_3 125.4(13) . . ?
C3_3 C4_3 C6_3 118.1(13) . . ?
N1_3 C5_3 C4_3 123.9(11) . . ?
N1_3 C5_3 H5_3 118.0 . . ?
C4_3 C5_3 H5_3 118.0 . . ?
O1_3 C6_3 N2_3 122.0(13) . . ?
O1_3 C6_3 C4_3 121.2(13) . . ?
N2_3 C6_3 C4_3 116.8(12) . . ?
C8_3 C7_3 C12_3 118.3(10) . . ?
C8_3 C7_3 N2_3 124.4(14) . . ?
C12_3 C7_3 N2_3 117.2(14) . . ?
C7_3 C8_3 C9_3 120.3(11) . . ?
C7_3 C8_3 H8_3 119.8 . . ?
C9_3 C8_3 H8_3 119.8 . . ?
C10_3 C9_3 C8_3 121.4(11) . . ?
C10_3 C9_3 H9_3 119.3 . . ?
C8_3 C9_3 H9_3 119.3 . . ?
C9_3 C10_3 C11_3 118.3(11) . . ?
C9_3 C10_3 O2_3 124.3(16) . . ?
C11_3 C10_3 O2_3 117.4(15) . . ?
C12_3 C11_3 C10_3 120.4(11) . . ?
C12_3 C11_3 H11_3 119.8 . . ?
C10_3 C11_3 H11_3 119.8 . . ?
C11_3 C12_3 C7_3 121.2(11) . . ?
C11_3 C12_3 H12_3 119.4 . . ?
C7_3 C12_3 H12_3 119.4 . . ?
C38_3 C37_3 O2_3 121(3) 2_655 . ?
C38_3 C37_3 C38_3 125(3) 2_655 . ?
O2_3 C37_3 C38_3 114(3) . . ?
C37_3 C38_3 C37_3 115(3) 3_665 . ?
C37_3 C38_3 H38_3 122.3 3_665 . ?
C37_3 C38_3 H38_3 122.3 . . ?
O5_4 S1_4 O3_4 114.8(15) . . ?
O5_4 S1_4 O4_4 109.7(16) . . ?
O3_4 S1_4 O4_4 102.5(15) . . ?
O5_4 S1_4 O2_4 108.5(13) . . ?
O3_4 S1_4 O2_4 111.7(14) . . ?
O4_4 S1_4 O2_4 109.4(15) . . ?
C6_4 O2_4 S1_4 133(2) . . ?
O2_4 C6_4 C7_4 110(2) . . ?
O2_4 C6_4 H6A_4 109.7 . . ?
C7_4 C6_4 H6A_4 109.7 . . ?
O2_4 C6_4 H6AB_4 109.7 . . ?
C7_4 C6_4 H6AB_4 109.7 . . ?
H6A_4 C6_4 H6AB_4 108.2 . . ?
C6_4 C7_4 C8_4 103(3) . . ?
C6_4 C7_4 H7A_4 113.0 . . ?
C8_4 C7_4 H7A_4 116.6 . . ?
C6_4 C7_4 H7AB_4 110.2 . . ?
C8_4 C7_4 H7AB_4 105.4 . . ?
H7A_4 C7_4 H7AB_4 108.4 . . ?
C9_4 C8_4 C7_4 117(3) . . ?
C9_4 C8_4 H8A_4 106.9 . . ?
C7_4 C8_4 H8A_4 121.5 . . ?
C9_4 C8_4 H8AB_4 101.4 . . ?
C7_4 C8_4 H8AB_4 99.7 . . ?
H8A_4 C8_4 H8AB_4 107.1 . . ?
C8_4 C9_4 C10_4 107(3) . . ?
C8_4 C9_4 H9A_4 110.3 . . ?
C10_4 C9_4 H9A_4 110.3 . . ?
C8_4 C9_4 H9AB_4 110.3 . . ?
C10_4 C9_4 H9AB_4 110.3 . . ?
H9A_4 C9_4 H9AB_4 108.6 . . ?
C12_4 C11_4 C10_4 112(4) . . ?
C12_4 C11_4 H11A_4 120.8 . . ?
C10_4 C11_4 H11A_4 106.7 . . ?
C12_4 C11_4 H11B_4 104.8 . . ?
C10_4 C11_4 H11B_4 103.7 . . ?
H11A_4 C11_4 H11B_4 107.4 . . ?
C11_4 C10_4 C9_4 113(3) . . ?
C11_4 C10_4 H10A_4 107.7 . . ?
C9_4 C10_4 H10A_4 117.8 . . ?
C11_4 C10_4 H10B_4 100.3 . . ?
C9_4 C10_4 H10B_4 109.3 . . ?
H10A_4 C10_4 H10B_4 107.4 . . ?
C11_4 C12_4 C13_4 127(5) . . ?
C11_4 C12_4 H12A_4 96.7 . . ?
C13_4 C12_4 H12A_4 94.5 . . ?
C11_4 C12_4 H12B_4 117.9 . . ?
C13_4 C12_4 H12B_4 107.3 . . ?
H12A_4 C12_4 H12B_4 107.7 . . ?
C12_4 C13_4 H13A_4 109.5 . . ?
C12_4 C13_4 H13B_4 109.5 . . ?
H13A_4 C13_4 H13B_4 109.5 . . ?
C12_4 C13_4 H13C_4 109.5 . . ?
H13A_4 C13_4 H13C_4 109.5 . . ?
H13B_4 C13_4 H13C_4 109.5 . . ?
S1_5^a C1_5 H1A_5^a 109.5 . . ?
S1_5^a C1_5 H1B_5^a 109.5 . . ?
H1A_5^a C1_5 H1B_5^a 109.5 . . ?
S1_5^a C1_5 H1C_5^a 109.5 . . ?
H1A_5^a C1_5 H1C_5^a 109.5 . . ?
H1B_5^a C1_5 H1C_5^a 109.5 . . ?
S1_5^b C1_5 H1D_5^b 109.5 . . ?
S1_5^b C1_5 H1E_5^b 109.5 . . ?
H1D_5^b C1_5 H1E_5^b 109.5 . . ?
S1_5^b C1_5 H1F_5^b 109.5 . . ?
H1D_5^b C1_5 H1F_5^b 109.5 . . ?
H1E_5^b C1_5 H1F_5^b 109.5 . . ?
S1_5^a C2_5 H2A_5^a 109.5 . . ?
S1_5^a C2_5 H2B_5^a 109.5 . . ?
H2A_5^a C2_5 H2B_5^a 109.5 . . ?
S1_5^a C2_5 H2C_5^a 109.5 . . ?
H2A_5^a C2_5 H2C_5^a 109.5 . . ?
H2B_5^a C2_5 H2C_5^a 109.5 . . ?
S1_5^b C2_5 H2D_5^b 109.5 . . ?
S1_5^b C2_5 H2E_5^b 109.5 . . ?
H2D_5^b C2_5 H2E_5^b 109.5 . . ?
S1_5^b C2_5 H2F_5^b 109.5 . . ?
H2D_5^b C2_5 H2F_5^b 109.5 . . ?
H2E_5^b C2_5 H2F_5^b 109.5 . . ?
O1_5 S1_5^a C2_5 106.7(16) . . ?
O1_5 S1_5^a C1_5 107.1(18) . . ?
C2_5 S1_5^a C1_5 103.8(18) . . ?
C1_5 S1_5^b O1_5 110(3) . . ?
C1_5 S1_5^b C2_5 102(3) . . ?
O1_5 S1_5^b C2_5 97(3) . . ?

_refine_diff_density_max         1.112
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.110



_vrf_THETM01_2C8_sq              
;
RESPONSE: A large unit cell, disorders in the solvent region, and 
extremely poor scattering power of the crystals could not allow for higher 
order data to be collected.
;

_vrf_PLAT411_2C8_sq              
;
RESPONSE: This short intermolecular contact is in between the hydrogen 
atoms bound to the carbon atom of octyl chain of alkyl sulfate and ligand. 
As indicated by large displacement parameters and flexibility in the 
structure, which results in higher uncertainty in the atomic positions. 
Hydrogen atoms are modeled as riding on their parent atom in an idealized 
fashion, which results in this short contact. 
;

_vrf_PLAT084_2C8_sq              
; 
RESPONSE: The high wR2 reflects the flexibility of the structure and weak 
crystal quality. Nevertheless geometry and ADP restrains ensure a chemically 
and physically meaningful structural model. 
;

_vrf_PLAT088_2C8_sq              
; 
RESPONSE: Poor scattering power of the crystals does not allow for higher 
order data to be collected even though using a highly brilliant third generation 
synchrotron source. With this structure we are clearly sailing into the 
supramolecular domain of structures and have extensively used restraints 
in a supramolecuar fashion to compensate for limited observations. 
;
####################################################################### 
# 
# 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_1BF4
_database_code_depnum_ccdc_archive 'CCDC 1888049'
loop_
_audit_author_name
_audit_author_address
'Haeri Lee'
;Pusan National University
South Korea
;
_audit_update_record             
;
2020-01-22 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C336 H240 N48 O48 Pd6'
_chemical_formula_weight         6356.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0036 0.0018 '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 0.0070 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.8582 1.1145 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'

_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'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   35.325(5)
_cell_length_b                   35.325(5)
_cell_length_c                   49.962(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     62345(22)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    217249
_cell_measurement_theta_min      0.365
_cell_measurement_theta_max      25.00

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.339
_exptl_crystal_F_000             6504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.119
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.750
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            178025
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_theta_min         0.745
_diffrn_reflns_theta_max         30.733
_diffrn_reflns_theta_full        26.744
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             36294
_reflns_number_gt                6229
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_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          
;
Techniques commonly applied for macromolecular structures were employed
to generate a molecular model and increase robustness of the refinement.
Stereochemical restraints for all organic ligands, solvents and counter 
ions of the structure were generated by the GRADE program using the GRADE 
Web Server (http://grade.globalphasing.org) and applied in the refinement. 
A GRADE dictionary for SHELXL contains target values and standard deviations 
for 1.2-distances (DFIX) and 1.3-distances (DANG), as well as restraints for
planar groups (FLAT). The refinement of ADP's for non-hydrogen atoms was 
enabled by using the new rigid bond restraint (RIGU) in the SHELXL 2014 
program in combination with SIMU restraints.

ACTA instruction (Sheldrick, 2017) was employed to generate the CIF.

This structure was treated with SQUEEZE routine of the PLATON
program, because the crystal lattice contains large voids filled with
disordered solvent molecules.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         36294
_refine_ls_number_parameters     497
_refine_ls_number_restraints     988
_refine_ls_R_factor_all          0.3047
_refine_ls_R_factor_gt           0.1517
_refine_ls_wR_factor_ref         0.4698
_refine_ls_wR_factor_gt          0.3986
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      1.000
_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
Pd1_1 Pd 0.18165(2) 0.81826(2) 0.000000 0.2096(5) Uani 1 2 d S T P . .
Pd2_2 Pd 0.500000 0.500000 0.31831(2) 0.2081(5) Uani 1 4 d S T P . .
O1_3 O 0.1971(3) 0.3101(3) 0.0533(2) 0.503(7) Uani 1 1 d D U . . .
N1_3 N 0.15245(18) 0.20986(17) 0.02932(11) 0.209(2) Uani 1 1 d D U . . .
C1_3 C 0.1194(2) 0.1983(2) 0.03880(16) 0.221(3) Uani 1 1 d D U . . .
H1_3 H 0.108555 0.176847 0.031175 0.265 Uiso 1 1 calc R U . . .
O2_3 O 0.2161(4) 0.4272(3) 0.1553(3) 0.602(6) Uani 1 1 d D U . . .
N2_3 N 0.1601(4) 0.3100(3) 0.0908(2) 0.496(6) Uani 1 1 d D U . . .
H2N_3 H 0.139367 0.300330 0.096611 0.595 Uiso 1 1 calc R U . . .
C2_3 C 0.1003(2) 0.2156(2) 0.05886(18) 0.266(3) Uani 1 1 d D U . . .
H2_3 H 0.077369 0.206120 0.065062 0.319 Uiso 1 1 calc R U . . .
O3_3 O 0.3897(3) 0.4990(4) 0.24762(16) 0.540(7) Uani 1 1 d D U . . .
N3_3 N 0.44324(17) 0.49973(16) 0.31866(12) 0.213(2) Uani 1 1 d D U . . .
C3_3 C 0.1162(3) 0.2481(3) 0.06988(18) 0.299(4) Uani 1 1 d D U . . .
H3_3 H 0.104066 0.260531 0.083885 0.358 Uiso 1 1 calc R U . . .
O4_3 O 0.2458(4) 0.5522(3) 0.1744(3) 0.582(6) Uani 1 1 d D U . . .
N4_3 N 0.3333(3) 0.5191(4) 0.2654(2) 0.531(6) Uani 1 1 d D U . . .
H4_3 H 0.322893 0.523137 0.280746 0.637 Uiso 1 1 calc R U . . .
C4_3 C 0.1503(3) 0.2621(2) 0.05991(18) 0.298(4) Uani 1 1 d D U . . .
O5_3 O 0.1976(3) 0.6899(3) 0.0523(2) 0.512(7) Uani 1 1 d D U . . .
N5_3 N 0.15263(19) 0.78973(16) 0.02799(13) 0.229(2) Uani 1 1 d D U . . .
C5_3 C 0.1663(2) 0.2419(2) 0.03929(16) 0.242(3) Uani 1 1 d D U . . .
H5_3 H 0.188481 0.251384 0.031763 0.290 Uiso 1 1 calc R U . . .
O6_3 O 0.1681(4) 0.5273(3) 0.1031(3) 0.574(6) Uani 1 1 d D U . . .
N6_3 N 0.1458(3) 0.6751(3) 0.0772(3) 0.542(6) Uani 1 1 d D U . . .
H6_3 H 0.123615 0.683824 0.080629 0.650 Uiso 1 1 calc R U . . .
C6_3 C 0.1718(4) 0.2978(3) 0.0672(2) 0.437(6) Uani 1 1 d D U . . .
C7_3 C 0.1773(5) 0.3370(3) 0.1074(3) 0.538(7) Uani 1 1 d D U . . .
C8_3 C 0.2122(5) 0.3533(4) 0.1020(3) 0.566(8) Uani 1 1 d D U . . .
H8_3 H 0.226939 0.342667 0.088491 0.680 Uiso 1 1 calc R U . . .
C9_3 C 0.2262(4) 0.3843(5) 0.1155(3) 0.611(8) Uani 1 1 d D U . . .
H9_3 H 0.248439 0.396279 0.110379 0.733 Uiso 1 1 calc R U . . .
C10_3 C 0.2047(5) 0.3965(3) 0.1374(3) 0.609(7) Uani 1 1 d D U . . .
C11_3 C 0.1725(5) 0.3771(5) 0.1456(3) 0.605(8) Uani 1 1 d D U . . .
H11_3 H 0.160679 0.383310 0.161666 0.726 Uiso 1 1 calc R U . . .
C12_3 C 0.1585(4) 0.3485(4) 0.1297(3) 0.553(8) Uani 1 1 d D U . . .
H12_3 H 0.135806 0.336827 0.134317 0.663 Uiso 1 1 calc R U . . .
C13_3 C 0.4227(2) 0.5008(2) 0.34109(15) 0.234(3) Uani 1 1 d D U . . .
H13_3 H 0.435679 0.501608 0.357269 0.281 Uiso 1 1 calc R U . . .
C14_3 C 0.3836(3) 0.5009(3) 0.34211(17) 0.282(4) Uani 1 1 d D U . . .
H14_3 H 0.370949 0.501884 0.358400 0.338 Uiso 1 1 calc R U . . .
C15_3 C 0.3635(2) 0.4995(3) 0.31775(19) 0.300(4) Uani 1 1 d D U . . .
H15_3 H 0.337230 0.498266 0.317439 0.359 Uiso 1 1 calc R U . . .
C16_3 C 0.3842(3) 0.4999(3) 0.29457(16) 0.309(4) Uani 1 1 d D U . . .
C17_3 C 0.4234(2) 0.4988(2) 0.29641(15) 0.253(3) Uani 1 1 d D U . . .
H17_3 H 0.436811 0.497293 0.280439 0.303 Uiso 1 1 calc R U . . .
C18_3 C 0.3689(3) 0.5062(4) 0.2664(2) 0.459(6) Uani 1 1 d D U . . .
C19_3 C 0.3099(4) 0.5271(4) 0.2428(3) 0.583(7) Uani 1 1 d D U . . .
C20_3 C 0.2716(4) 0.5371(5) 0.2455(3) 0.602(8) Uani 1 1 d D U . . .
H20_3 H 0.260571 0.537511 0.262382 0.722 Uiso 1 1 calc R U . . .
C21_3 C 0.2498(4) 0.5465(5) 0.2232(4) 0.634(8) Uani 1 1 d D U . . .
H21_3 H 0.224612 0.553564 0.225353 0.761 Uiso 1 1 calc R U . . .
C22_3 C 0.2657(5) 0.5452(4) 0.1981(3) 0.620(7) Uani 1 1 d D U . . .
C23_3 C 0.3035(5) 0.5365(5) 0.1942(3) 0.628(8) Uani 1 1 d D U . . .
H23_3 H 0.314433 0.536945 0.177254 0.754 Uiso 1 1 calc R U . . .
C24_3 C 0.3244(4) 0.5271(5) 0.2171(3) 0.625(8) Uani 1 1 d D U . . .
H24_3 H 0.349635 0.520402 0.214801 0.750 Uiso 1 1 calc R U . . .
C25_3 C 0.1203(2) 0.8019(2) 0.03798(17) 0.243(3) Uani 1 1 d D U . . .
H25_3 H 0.110873 0.824854 0.031693 0.292 Uiso 1 1 calc R U . . .
C26_3 C 0.0990(3) 0.7826(2) 0.05753(18) 0.283(4) Uani 1 1 d D U . . .
H26_3 H 0.076136 0.792094 0.063765 0.340 Uiso 1 1 calc R U . . .
C27_3 C 0.1134(3) 0.7492(3) 0.06698(17) 0.295(4) Uani 1 1 d D U . . .
H27_3 H 0.100562 0.735822 0.080191 0.354 Uiso 1 1 calc R U . . .
C28_3 C 0.1475(3) 0.7352(2) 0.05674(19) 0.328(4) Uani 1 1 d D U . . .
C29_3 C 0.1651(2) 0.7577(2) 0.03805(16) 0.262(3) Uani 1 1 d D U . . .
H29_3 H 0.188478 0.749297 0.031831 0.315 Uiso 1 1 calc R U . . .
C30_3 C 0.1672(3) 0.6970(3) 0.0617(3) 0.469(6) Uani 1 1 d D U . . .
C31_3 C 0.1540(5) 0.6399(3) 0.0889(3) 0.616(7) Uani 1 1 d D U . . .
C32_3 C 0.1240(4) 0.6154(5) 0.0945(4) 0.622(8) Uani 1 1 d D U . . .
H32_3 H 0.099595 0.625152 0.094969 0.747 Uiso 1 1 calc R U . . .
C33_3 C 0.1292(5) 0.5767(4) 0.0994(4) 0.607(8) Uani 1 1 d D U . . .
H33_3 H 0.109346 0.560211 0.102826 0.728 Uiso 1 1 calc R U . . .
C34_3 C 0.1663(5) 0.5655(3) 0.0987(3) 0.598(7) Uani 1 1 d D U . . .
C35_3 C 0.1978(4) 0.5890(4) 0.0953(4) 0.639(8) Uani 1 1 d D U . . .
H35_3 H 0.222182 0.579101 0.096480 0.767 Uiso 1 1 calc R U . . .
C36_3 C 0.1920(4) 0.6277(4) 0.0903(4) 0.628(8) Uani 1 1 d D U . . .
H36_3 H 0.212152 0.644350 0.087954 0.754 Uiso 1 1 calc R U . . .
C37_3 C 0.2100(4) 0.4643(3) 0.1477(3) 0.482(6) Uani 1 1 d D U . . .
C38_3 C 0.2299(4) 0.4841(4) 0.1668(3) 0.485(6) Uani 1 1 d D U . . .
H38_3 H 0.242634 0.472378 0.180859 0.582 Uiso 1 1 calc R U . . .
C39_3 C 0.2294(4) 0.5213(4) 0.1635(2) 0.481(6) Uani 1 1 d D U . . .
C40_3 C 0.2099(4) 0.5394(3) 0.1433(3) 0.485(6) Uani 1 1 d D U . . .
H40_3 H 0.210166 0.565640 0.141869 0.582 Uiso 1 1 calc R U . . .
C41_3 C 0.1905(4) 0.5181(4) 0.1260(2) 0.486(6) Uani 1 1 d D U . . .
C42_3 C 0.1898(4) 0.4792(3) 0.1283(3) 0.496(6) Uani 1 1 d D U . . .
H42_3 H 0.175741 0.464192 0.116667 0.595 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1_1 N5_3_$5 2.005(6) 10 ?
Pd1_1 N5_3 2.005(6) . ?
Pd1_1 N1_3_$3 2.051(6) 4_565 ?
Pd1_1 N1_3_$2 2.051(6) 11_565 ?
Pd2_2 N3_3_$3 2.005(6) 4_565 ?
Pd2_2 N3_3_$4 2.005(6) 2_665 ?
Pd2_2 N3_3_$1 2.005(6) 3_655 ?
Pd2_2 N3_3 2.005(6) . ?
O1_3 C6_3 1.212(8) . ?
N1_3 C1_3 1.326(6) . ?
N1_3 C5_3 1.332(6) . ?
C1_3 C2_3 1.354(8) . ?
C1_3 H1_3 0.9300 . ?
O2_3 C37_3 1.378(10) . ?
O2_3 C10_3 1.463(10) . ?
N2_3 C6_3 1.322(9) . ?
N2_3 C7_3 1.404(9) . ?
N2_3 H2N_3 0.8600 . ?
C2_3 C3_3 1.392(7) . ?
C2_3 H2_3 0.9300 . ?
O3_3 C18_3 1.218(9) . ?
N3_3 C17_3 1.315(6) . ?
N3_3 C13_3 1.336(6) . ?
C3_3 C4_3 1.395(7) . ?
C3_3 H3_3 0.9300 . ?
O4_3 C39_3 1.350(10) . ?
O4_3 C22_3 1.398(10) . ?
N4_3 C18_3 1.340(9) . ?
N4_3 C19_3 1.429(9) . ?
N4_3 H4_3 0.8600 . ?
C4_3 C5_3 1.374(7) . ?
C4_3 C6_3 1.515(8) . ?
O5_3 C30_3 1.199(8) . ?
N5_3 C29_3 1.315(6) . ?
N5_3 C25_3 1.319(6) . ?
C5_3 H5_3 0.9300 . ?
O6_3 C34_3 1.371(10) . ?
O6_3 C41_3 1.430(9) . ?
N6_3 C30_3 1.329(9) . ?
N6_3 C31_3 1.404(9) . ?
N6_3 H6_3 0.8600 . ?
C7_3 C12_3 1.359(9) . ?
C7_3 C8_3 1.386(9) . ?
C8_3 C9_3 1.378(8) . ?
C8_3 H8_3 0.9300 . ?
C9_3 C10_3 1.400(9) . ?
C9_3 H9_3 0.9300 . ?
C10_3 C11_3 1.388(9) . ?
C11_3 C12_3 1.378(8) . ?
C11_3 H11_3 0.9300 . ?
C12_3 H12_3 0.9300 . ?
C13_3 C14_3 1.380(8) . ?
C13_3 H13_3 0.9300 . ?
C14_3 C15_3 1.410(7) . ?
C14_3 H14_3 0.9300 . ?
C15_3 C16_3 1.370(7) . ?
C15_3 H15_3 0.9300 . ?
C16_3 C17_3 1.386(7) . ?
C16_3 C18_3 1.526(8) . ?
C17_3 H17_3 0.9300 . ?
C19_3 C24_3 1.383(9) . ?
C19_3 C20_3 1.407(9) . ?
C20_3 C21_3 1.390(8) . ?
C20_3 H20_3 0.9300 . ?
C21_3 C22_3 1.377(9) . ?
C21_3 H21_3 0.9300 . ?
C22_3 C23_3 1.383(9) . ?
C23_3 C24_3 1.401(8) . ?
C23_3 H23_3 0.9300 . ?
C24_3 H24_3 0.9300 . ?
C25_3 C26_3 1.409(8) . ?
C25_3 H25_3 0.9300 . ?
C26_3 C27_3 1.368(7) . ?
C26_3 H26_3 0.9300 . ?
C27_3 C28_3 1.399(7) . ?
C27_3 H27_3 0.9300 . ?
C28_3 C29_3 1.375(7) . ?
C28_3 C30_3 1.538(8) . ?
C29_3 H29_3 0.9300 . ?
C31_3 C32_3 1.396(9) . ?
C31_3 C36_3 1.412(9) . ?
C32_3 C33_3 1.399(8) . ?
C32_3 H32_3 0.9300 . ?
C33_3 C34_3 1.367(9) . ?
C33_3 H33_3 0.9300 . ?
C34_3 C35_3 1.398(9) . ?
C35_3 C36_3 1.406(8) . ?
C35_3 H35_3 0.9300 . ?
C36_3 H36_3 0.9300 . ?
C37_3 C42_3 1.315(8) . ?
C37_3 C38_3 1.377(8) . ?
C38_3 C39_3 1.325(8) . ?
C38_3 H38_3 0.9300 . ?
C39_3 C40_3 1.378(8) . ?
C40_3 C41_3 1.338(8) . ?
C40_3 H40_3 0.9300 . ?
C41_3 C42_3 1.379(8) . ?
C42_3 H42_3 0.9300 . ?

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
N5_3 Pd1_1 N5_3 88.4(4) 10 . ?
N5_3 Pd1_1 N1_3_$3 178.3(2) 10 4_565 ?
N5_3 Pd1_1 N1_3_$3 90.2(2) . 4_565 ?
N5_3 Pd1_1 N1_3_$2 90.2(2) 10 11_565 ?
N5_3 Pd1_1 N1_3_$2 178.3(2) . 11_565 ?
N1_3 Pd1_1 N1_3_$2 91.1(3) 4_565 11_565 ?
N3_3 Pd2_2 N3_3_$4 89.996(4) 4_565 2_665 ?
N3_3 Pd2_2 N3_3_$1 179.0(4) 4_565 3_655 ?
N3_3 Pd2_2 N3_3_$1 89.996(4) 2_665 3_655 ?
N3_3 Pd2_2 N3_3 89.993(4) 4_565 . ?
N3_3 Pd2_2 N3_3 179.0(4) 2_665 . ?
N3_3 Pd2_2 N3_3 89.999(4) 3_655 . ?
C1_3 N1_3 C5_3 117.0(6) . . ?
C1_3 N1_3 Pd1_1_$1 123.4(5) . 3_655 ?
C5_3 N1_3 Pd1_1_$1 119.7(5) . 3_655 ?
N1_3 C1_3 C2_3 124.3(7) . . ?
N1_3 C1_3 H1_3 117.8 . . ?
C2_3 C1_3 H1_3 117.8 . . ?
C37_3 O2_3 C10_3 119.6(11) . . ?
C6_3 N2_3 C7_3 128.0(11) . . ?
C6_3 N2_3 H2N_3 116.0 . . ?
C7_3 N2_3 H2N_3 116.0 . . ?
C1_3 C2_3 C3_3 117.7(7) . . ?
C1_3 C2_3 H2_3 121.1 . . ?
C3_3 C2_3 H2_3 121.1 . . ?
C17_3 N3_3 C13_3 114.8(7) . . ?
C17_3 N3_3 Pd2_2 121.8(5) . . ?
C13_3 N3_3 Pd2_2 123.4(5) . . ?
C2_3 C3_3 C4_3 120.0(7) . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C39_3 O4_3 C22_3 114.5(11) . . ?
C18_3 N4_3 C19_3 129.6(12) . . ?
C18_3 N4_3 H4_3 115.2 . . ?
C19_3 N4_3 H4_3 115.2 . . ?
C5_3 C4_3 C3_3 116.1(7) . . ?
C5_3 C4_3 C6_3 113.8(8) . . ?
C3_3 C4_3 C6_3 130.0(8) . . ?
C29_3 N5_3 C25_3 115.3(7) . . ?
C29_3 N5_3 Pd1_1 121.8(6) . . ?
C25_3 N5_3 Pd1_1 122.9(5) . . ?
N1_3 C5_3 C4_3 124.8(7) . . ?
N1_3 C5_3 H5_3 117.6 . . ?
C4_3 C5_3 H5_3 117.6 . . ?
C34_3 O6_3 C41_3 112.2(11) . . ?
C30_3 N6_3 C31_3 129.8(11) . . ?
C30_3 N6_3 H6_3 115.1 . . ?
C31_3 N6_3 H6_3 115.1 . . ?
O1_3 C6_3 N2_3 128.6(10) . . ?
O1_3 C6_3 C4_3 122.0(10) . . ?
N2_3 C6_3 C4_3 109.2(9) . . ?
C12_3 C7_3 C8_3 118.2(9) . . ?
C12_3 C7_3 N2_3 118.4(14) . . ?
C8_3 C7_3 N2_3 123.3(13) . . ?
C9_3 C8_3 C7_3 123.4(10) . . ?
C9_3 C8_3 H8_3 118.3 . . ?
C7_3 C8_3 H8_3 118.3 . . ?
C8_3 C9_3 C10_3 115.7(9) . . ?
C8_3 C9_3 H9_3 122.1 . . ?
C10_3 C9_3 H9_3 122.1 . . ?
C11_3 C10_3 C9_3 121.5(9) . . ?
C11_3 C10_3 O2_3 114.3(15) . . ?
C9_3 C10_3 O2_3 123.8(15) . . ?
C12_3 C11_3 C10_3 119.0(10) . . ?
C12_3 C11_3 H11_3 120.5 . . ?
C10_3 C11_3 H11_3 120.5 . . ?
C7_3 C12_3 C11_3 121.0(10) . . ?
C7_3 C12_3 H12_3 119.5 . . ?
C11_3 C12_3 H12_3 119.5 . . ?
N3_3 C13_3 C14_3 125.0(7) . . ?
N3_3 C13_3 H13_3 117.5 . . ?
C14_3 C13_3 H13_3 117.5 . . ?
C13_3 C14_3 C15_3 118.2(8) . . ?
C13_3 C14_3 H14_3 120.9 . . ?
C15_3 C14_3 H14_3 120.9 . . ?
C16_3 C15_3 C14_3 117.4(7) . . ?
C16_3 C15_3 H15_3 121.3 . . ?
C14_3 C15_3 H15_3 121.3 . . ?
C15_3 C16_3 C17_3 118.5(7) . . ?
C15_3 C16_3 C18_3 126.3(8) . . ?
C17_3 C16_3 C18_3 114.8(8) . . ?
N3_3 C17_3 C16_3 126.0(7) . . ?
N3_3 C17_3 H17_3 117.0 . . ?
C16_3 C17_3 H17_3 117.0 . . ?
O3_3 C18_3 N4_3 127.7(10) . . ?
O3_3 C18_3 C16_3 117.7(10) . . ?
N4_3 C18_3 C16_3 114.5(9) . . ?
C24_3 C19_3 C20_3 116.4(8) . . ?
C24_3 C19_3 N4_3 121.5(14) . . ?
C20_3 C19_3 N4_3 122.0(14) . . ?
C21_3 C20_3 C19_3 121.1(9) . . ?
C21_3 C20_3 H20_3 119.5 . . ?
C19_3 C20_3 H20_3 119.5 . . ?
C22_3 C21_3 C20_3 119.7(10) . . ?
C22_3 C21_3 H21_3 120.2 . . ?
C20_3 C21_3 H21_3 120.2 . . ?
C21_3 C22_3 C23_3 122.0(9) . . ?
C21_3 C22_3 O4_3 124.1(16) . . ?
C23_3 C22_3 O4_3 113.9(15) . . ?
C22_3 C23_3 C24_3 116.5(10) . . ?
C22_3 C23_3 H23_3 121.8 . . ?
C24_3 C23_3 H23_3 121.8 . . ?
C19_3 C24_3 C23_3 124.3(10) . . ?
C19_3 C24_3 H24_3 117.9 . . ?
C23_3 C24_3 H24_3 117.9 . . ?
N5_3 C25_3 C26_3 124.4(7) . . ?
N5_3 C25_3 H25_3 117.8 . . ?
C26_3 C25_3 H25_3 117.8 . . ?
C27_3 C26_3 C25_3 117.4(8) . . ?
C27_3 C26_3 H26_3 121.3 . . ?
C25_3 C26_3 H26_3 121.3 . . ?
C26_3 C27_3 C28_3 119.9(7) . . ?
C26_3 C27_3 H27_3 120.1 . . ?
C28_3 C27_3 H27_3 120.1 . . ?
C29_3 C28_3 C27_3 115.7(6) . . ?
C29_3 C28_3 C30_3 114.4(8) . . ?
C27_3 C28_3 C30_3 129.8(8) . . ?
N5_3 C29_3 C28_3 127.3(7) . . ?
N5_3 C29_3 H29_3 116.4 . . ?
C28_3 C29_3 H29_3 116.4 . . ?
O5_3 C30_3 N6_3 127.9(10) . . ?
O5_3 C30_3 C28_3 121.7(10) . . ?
N6_3 C30_3 C28_3 110.4(9) . . ?
C32_3 C31_3 N6_3 118.4(14) . . ?
C32_3 C31_3 C36_3 121.5(9) . . ?
N6_3 C31_3 C36_3 119.2(13) . . ?
C31_3 C32_3 C33_3 122.7(9) . . ?
C31_3 C32_3 H32_3 118.7 . . ?
C33_3 C32_3 H32_3 118.7 . . ?
C34_3 C33_3 C32_3 113.8(9) . . ?
C34_3 C33_3 H33_3 123.1 . . ?
C32_3 C33_3 H33_3 123.1 . . ?
C33_3 C34_3 O6_3 109.0(15) . . ?
C33_3 C34_3 C35_3 126.5(10) . . ?
O6_3 C34_3 C35_3 124.4(15) . . ?
C34_3 C35_3 C36_3 118.8(9) . . ?
C34_3 C35_3 H35_3 120.6 . . ?
C36_3 C35_3 H35_3 120.6 . . ?
C35_3 C36_3 C31_3 116.3(9) . . ?
C35_3 C36_3 H36_3 121.8 . . ?
C31_3 C36_3 H36_3 121.8 . . ?
C42_3 C37_3 C38_3 125.8(9) . . ?
C42_3 C37_3 O2_3 131.8(12) . . ?
C38_3 C37_3 O2_3 102.3(11) . . ?
C39_3 C38_3 C37_3 114.3(9) . . ?
C39_3 C38_3 H38_3 122.9 . . ?
C37_3 C38_3 H38_3 122.9 . . ?
C38_3 C39_3 O4_3 138.1(13) . . ?
C38_3 C39_3 C40_3 124.0(9) . . ?
O4_3 C39_3 C40_3 97.8(11) . . ?
C41_3 C40_3 C39_3 118.0(9) . . ?
C41_3 C40_3 H40_3 121.0 . . ?
C39_3 C40_3 H40_3 121.0 . . ?
C40_3 C41_3 C42_3 121.0(9) . . ?
C40_3 C41_3 O6_3 132.5(12) . . ?
C42_3 C41_3 O6_3 106.5(11) . . ?
C37_3 C42_3 C41_3 116.9(9) . . ?
C37_3 C42_3 H42_3 121.6 . . ?
C41_3 C42_3 H42_3 121.6 . . ?

_refine_diff_density_max         1.067
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.064



_vrf_PLAT026_1BF4                
;
RESPONSE: Owing to the large unit cell, disorders in the solvent region, 
and extremely poor scattering power of the crystals do not allow for higher 
order data to be collected.
;

_vrf_PLAT084_1BF4                
; 
RESPONSE: The high wR2 reflects the flexibility of the structure and weak 
crystal quality. In addition, data was collected at room temperature with 
sealed capilliary. Nevertheless geometry and ADP restrains ensure a 
chemically and physically meaningful structural model.
;

_vrf_PLAT930_1BF4                
;
RESPONSE: Becuase of low completeness, Data set collected in Synchritron 
was not suitable for TWIN treatment.
;
####################################################################### 
# 
# 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_2CD
_database_code_depnum_ccdc_archive 'CCDC 1888051'
loop_
_audit_author_name
_audit_author_address
'Haeri Lee'
;Pusan National University
South Korea
;
_audit_update_record             
;
2020-01-22 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C420 H426 N48 O78 Pd6 S12'
_chemical_formula_weight         8417.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0036 0.0018 '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 0.0070 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1360 0.1387 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.8582 1.1145 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   29.879(4)
_cell_length_b                   29.879(4)
_cell_length_c                   68.309(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     52813(18)
_cell_formula_units_Z            3
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    82624
_cell_measurement_theta_min      0.521
_cell_measurement_theta_max      22.25

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.794
_exptl_crystal_F_000             13122
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.266
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.750
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82624
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_av_R_equivalents  0.1293
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_theta_min         1.042
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_full        24.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16590
_reflns_number_gt                5467
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_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          
; 
Techniques commonly applied for macromolecular structures were employed 
to generate a molecular model and increase robustness of the refinement. 
Stereochemical restraints for all organic ligands, solvents and counter 
ions of the structure were generated by the GRADE program using the GRADE 
Web Server (http://grade.globalphasing.org) and applied in the refinement. 
A GRADE dictionary for SHELXL contains target values and standard deviations 
for 1.2-distances (DFIX) and 1.3-distances (DANG), as well as restraints for 
planar groups (FLAT). The refinement of ADP's for non-hydrogen atoms was 
enabled by using the new rigid bond restraint (RIGU) in the SHELXL 2014 
program in combination with SIMU restraints. 
  
ACTA instruction (Sheldrick, 2017) was employed to generate the CIF. 
  
This structure was treated with SQUEEZE routine of the PLATON 
program, because the crystal lattice contains large voids filled with 
disordered solvent molecules. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16590
_refine_ls_number_parameters     848
_refine_ls_number_restraints     1555
_refine_ls_R_factor_all          0.2257
_refine_ls_R_factor_gt           0.1295
_refine_ls_wR_factor_ref         0.4149
_refine_ls_wR_factor_gt          0.3671
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.134
_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
Pd1_1 Pd 0.54542(4) 0.67852(3) 0.46500(2) 0.1279(5) Uani 1 1 d . . . . .
O1_2 O 0.5389(6) 0.7176(5) 0.37081(15) 0.268(6) Uani 1 1 d D U . . .
N1_2 N 0.5383(4) 0.7114(3) 0.44025(13) 0.146(3) Uani 1 1 d D U . . .
C1_2 C 0.5271(5) 0.7493(5) 0.44055(17) 0.182(4) Uani 1 1 d D U . . .
H1_2 H 0.521967 0.760491 0.452943 0.218 Uiso 1 1 calc R U . . .
O2_2 O 0.6476(3) 0.6145(3) 0.32149(12) 0.168(3) Uani 1 1 d D U . . .
N2_2 N 0.5699(4) 0.6693(3) 0.38560(13) 0.155(3) Uani 1 1 d D U . . .
H2_2 H 0.573694 0.657515 0.396928 0.185 Uiso 1 1 calc R U . . .
C2_2 C 0.5224(5) 0.7733(5) 0.42414(18) 0.194(5) Uani 1 1 d D U . . .
H2A_2 H 0.515609 0.801070 0.425106 0.233 Uiso 1 1 calc R U . . .
O3_2 O 0.3400(5) 0.4559(4) 0.2255(2) 0.297(8) Uani 1 1 d D U . . .
N3_2 N 0.2255(3) 0.2886(3) 0.19996(14) 0.135(3) Uani 1 1 d D U . . .
C3_2 C 0.5279(5) 0.7553(5) 0.40617(17) 0.191(4) Uani 1 1 d D U . . .
H3_2 H 0.523537 0.769679 0.394429 0.229 Uiso 1 1 calc R U . . .
O4_2 O 0.4859(3) 0.4793(3) 0.29892(12) 0.181(3) Uani 1 1 d D U . . .
N4_2 N 0.3460(4) 0.3898(4) 0.23768(15) 0.175(4) Uani 1 1 d D U . . .
H4_2 H 0.334398 0.356468 0.236453 0.210 Uiso 1 1 calc R U . . .
C4_2 C 0.5399(4) 0.7160(4) 0.40538(13) 0.158(4) Uani 1 1 d D U . . .
O5_2 O 0.7877(3) 0.7784(3) 0.22064(16) 0.183(4) Uani 1 1 d D U . . .
N5_2 N 0.9592(3) 0.8222(3) 0.20389(13) 0.132(3) Uani 1 1 d D U . . .
C5_2 C 0.5451(4) 0.6956(4) 0.42280(15) 0.146(4) Uani 1 1 d D U . . .
H5_2 H 0.553950 0.669171 0.422347 0.176 Uiso 1 1 calc R U . . .
O6_2 O 0.6313(3) 0.5533(3) 0.25633(13) 0.178(3) Uani 1 1 d D U . . .
N6_2 N 0.8142(3) 0.7216(3) 0.22997(13) 0.139(3) Uani 1 1 d D U . . .
H6_2 H 0.841340 0.717530 0.230620 0.166 Uiso 1 1 calc R U . . .
C6_2 C 0.5490(5) 0.7007(4) 0.38567(16) 0.178(4) Uani 1 1 d D U . . .
C7_2 C 0.5862(4) 0.6542(4) 0.36847(16) 0.163(4) Uani 1 1 d D U . . .
C8_2 C 0.5819(5) 0.6696(5) 0.34967(17) 0.184(4) Uani 1 1 d D U . . .
H8_2 H 0.566039 0.689996 0.347699 0.221 Uiso 1 1 calc R U . . .
C9_2 C 0.6005(5) 0.6551(5) 0.33393(16) 0.187(4) Uani 1 1 d D U . . .
H9_2 H 0.596536 0.664623 0.321046 0.225 Uiso 1 1 calc R U . . .
C10_2 C 0.6251(4) 0.6269(4) 0.33685(16) 0.159(4) Uani 1 1 d D U . . .
C11_2 C 0.6289(4) 0.6116(5) 0.35524(17) 0.177(4) Uani 1 1 d D U . . .
H11_2 H 0.645888 0.592233 0.357182 0.212 Uiso 1 1 calc R U . . .
C12_2 C 0.6085(5) 0.6238(5) 0.37109(15) 0.174(4) Uani 1 1 d D U . . .
H12_2 H 0.609750 0.611334 0.383762 0.209 Uiso 1 1 calc R U . . .
C13_2 C 0.2071(4) 0.3084(4) 0.18667(17) 0.160(4) Uani 1 1 d D U . . .
H13_2 H 0.182020 0.285725 0.177528 0.192 Uiso 1 1 calc R U . . .
C14_2 C 0.2236(4) 0.3608(4) 0.18582(18) 0.175(4) Uani 1 1 d D U . . .
H14_2 H 0.208690 0.373769 0.176775 0.210 Uiso 1 1 calc R U . . .
C15_2 C 0.2627(4) 0.3939(4) 0.19868(18) 0.172(4) Uani 1 1 d D U . . .
H15_2 H 0.275456 0.430110 0.198193 0.207 Uiso 1 1 calc R U . . .
C16_2 C 0.2829(3) 0.3737(4) 0.21225(15) 0.159(4) Uani 1 1 d D U . . .
C17_2 C 0.2624(4) 0.3202(4) 0.21240(16) 0.144(4) Uani 1 1 d D U . . .
H17_2 H 0.275136 0.305729 0.221708 0.173 Uiso 1 1 calc R U . . .
C18_2 C 0.3252(4) 0.4099(4) 0.22543(17) 0.191(5) Uani 1 1 d D U . . .
C19_2 C 0.3841(4) 0.4155(4) 0.25223(15) 0.172(4) Uani 1 1 d D U . . .
C20_2 C 0.4057(4) 0.4683(4) 0.25659(17) 0.173(4) Uani 1 1 d D U . . .
H20_2 H 0.396479 0.489324 0.249193 0.207 Uiso 1 1 calc R U . . .
C21_2 C 0.4405(4) 0.4889(4) 0.27170(18) 0.179(5) Uani 1 1 d D U . . .
H21_2 H 0.455412 0.524669 0.274607 0.215 Uiso 1 1 calc R U . . .
C22_2 C 0.4544(4) 0.4591(5) 0.28280(16) 0.172(4) Uani 1 1 d D U . . .
C23_2 C 0.4359(4) 0.4082(5) 0.27776(17) 0.178(4) Uani 1 1 d D U . . .
H23_2 H 0.447028 0.388100 0.284786 0.214 Uiso 1 1 calc R U . . .
C24_2 C 0.4010(4) 0.3861(4) 0.26244(18) 0.182(5) Uani 1 1 d D U . . .
H24_2 H 0.388611 0.351125 0.258907 0.218 Uiso 1 1 calc R U . . .
C25_2 C 0.9680(4) 0.8682(4) 0.19720(16) 0.159(4) Uani 1 1 d D U . . .
H25_2 H 1.000152 0.890997 0.191120 0.191 Uiso 1 1 calc R U . . .
C26_2 C 0.9313(5) 0.8829(4) 0.19902(18) 0.186(4) Uani 1 1 d D U . . .
H26_2 H 0.938155 0.915314 0.193911 0.223 Uiso 1 1 calc R U . . .
C27_2 C 0.8841(4) 0.8511(4) 0.20823(18) 0.173(4) Uani 1 1 d D U . . .
H27_2 H 0.859533 0.861971 0.210177 0.208 Uiso 1 1 calc R U . . .
C28_2 C 0.8744(3) 0.8023(4) 0.21452(15) 0.150(3) Uani 1 1 d D U . . .
C29_2 C 0.9132(4) 0.7906(3) 0.21211(14) 0.129(3) Uani 1 1 d D U . . .
H29_2 H 0.907002 0.757851 0.216577 0.155 Uiso 1 1 calc R U . . .
C30_2 C 0.8216(4) 0.7662(4) 0.22219(15) 0.148(4) Uani 1 1 d D U . . .
C31_2 C 0.7674(3) 0.6810(4) 0.23715(14) 0.144(3) Uani 1 1 d D U . . .
C32_2 C 0.7684(4) 0.6389(4) 0.24507(17) 0.157(4) Uani 1 1 d D U . . .
H32_2 H 0.800239 0.639168 0.245637 0.188 Uiso 1 1 calc R U . . .
C33_2 C 0.7247(4) 0.5970(4) 0.25210(17) 0.164(4) Uani 1 1 d D U . . .
H33_2 H 0.726453 0.568762 0.257642 0.197 Uiso 1 1 calc R U . . .
C34_2 C 0.6783(4) 0.5961(4) 0.25110(15) 0.160(4) Uani 1 1 d D U . . .
C35_2 C 0.6764(4) 0.6374(5) 0.24365(18) 0.176(4) Uani 1 1 d D U . . .
H35_2 H 0.644369 0.636979 0.243353 0.212 Uiso 1 1 calc R U . . .
C36_2 C 0.7205(4) 0.6802(4) 0.23651(18) 0.174(4) Uani 1 1 d D U . . .
H36_2 H 0.718724 0.708620 0.231229 0.209 Uiso 1 1 calc R U . . .
C37_2 C 0.6161(4) 0.5817(4) 0.30697(14) 0.143(4) Uani 1 1 d D U . . .
C38_2 C 0.5649(4) 0.5467(4) 0.31009(14) 0.149(4) Uani 1 1 d D U . . .
H38_2 H 0.549419 0.544384 0.322481 0.179 Uiso 1 1 calc R U . . .
C39_2 C 0.5364(3) 0.5152(4) 0.29494(16) 0.160(4) Uani 1 1 d D U . . .
C40_2 C 0.5581(4) 0.5191(4) 0.27649(15) 0.152(4) Uani 1 1 d D U . . .
H40_2 H 0.537675 0.498385 0.265879 0.182 Uiso 1 1 calc R U . . .
C41_2 C 0.6103(4) 0.5540(4) 0.27408(14) 0.153(4) Uani 1 1 d D U . . .
C42_2 C 0.6400(4) 0.5861(4) 0.28908(15) 0.148(4) Uani 1 1 d D U . . .
H42_2 H 0.675599 0.610339 0.287222 0.178 Uiso 1 1 calc R U . . .
O1_3 O 0.5665(3) 0.4998(3) 0.51272(12) 0.152(3) Uani 1 1 d D U . . .
N1_3 N 0.5519(3) 0.6420(3) 0.48851(13) 0.135(3) Uani 1 1 d D U . . .
C1_3 C 0.5517(4) 0.6569(4) 0.50675(16) 0.136(3) Uani 1 1 d D U . . .
H1_3 H 0.547800 0.686207 0.508916 0.163 Uiso 1 1 calc R U . . .
O2_3 O 0.5791(3) 0.3406(2) 0.45184(12) 0.139(2) Uani 1 1 d D U . . .
N2_3 N 0.5694(3) 0.5117(3) 0.47942(13) 0.127(3) Uani 1 1 d D U . . .
H2_3 H 0.567760 0.531428 0.470198 0.153 Uiso 1 1 calc R U . . .
C2_3 C 0.5569(4) 0.6316(4) 0.52275(15) 0.145(3) Uani 1 1 d D U . . .
H2A_3 H 0.557324 0.643676 0.535650 0.174 Uiso 1 1 calc R U . . .
C3_3 C 0.5616(4) 0.5882(4) 0.51967(14) 0.135(3) Uani 1 1 d D U . . .
H3_3 H 0.564556 0.569863 0.530504 0.161 Uiso 1 1 calc R U . . .
C4_3 C 0.5620(3) 0.5716(3) 0.50076(14) 0.120(3) Uani 1 1 d D U . . .
C5_3 C 0.5566(3) 0.5995(3) 0.48548(14) 0.121(3) Uani 1 1 d D U . . .
H5_3 H 0.556217 0.588435 0.472413 0.145 Uiso 1 1 calc R U . . .
C6_3 C 0.5667(3) 0.5242(3) 0.49815(15) 0.126(3) Uani 1 1 d D U . . .
C7_3 C 0.5747(3) 0.4690(3) 0.47350(15) 0.129(3) Uani 1 1 d D U . . .
C8_3 C 0.5832(4) 0.4377(4) 0.48570(14) 0.137(3) Uani 1 1 d D U . . .
H8_3 H 0.586944 0.444710 0.499356 0.165 Uiso 1 1 calc R U . . .
C9_3 C 0.5864(4) 0.3963(4) 0.47856(16) 0.137(3) Uani 1 1 d D U . . .
H9_3 H 0.593072 0.375672 0.487347 0.165 Uiso 1 1 calc R U . . .
C10_3 C 0.5801(3) 0.3841(3) 0.45901(16) 0.126(3) Uani 1 1 d D U . . .
C11_3 C 0.5727(4) 0.4163(4) 0.44641(15) 0.146(3) Uani 1 1 d D U . . .
H11_3 H 0.569748 0.409686 0.432732 0.176 Uiso 1 1 calc R U . . .
C12_3 C 0.5698(4) 0.4578(4) 0.45366(15) 0.149(4) Uani 1 1 d D U . . .
H12_3 H 0.564296 0.479191 0.444863 0.178 Uiso 1 1 calc R U . . .
C13_3 C 0.6230(4) 0.3384(4) 0.45192(18) 0.129(3) Uani 1 1 d D U . . .
C14_3 C 0.6711(4) 0.3816(4) 0.45215(16) 0.125(3) Uani 1 1 d D U . . .
H14_3 H 0.674417 0.414871 0.452474 0.151 Uiso 1 1 calc R U . . .
S1_4 S 0.2703(2) 0.4918(3) 0.49856(9) 0.246(2) Uani 1 1 d . U . . .
O2_4 O 0.2254(3) 0.4786(3) 0.48673(13) 0.173(3) Uani 1 1 d . U . . .
C3_4 C 0.2626(8) 0.4998(7) 0.5209(3) 0.248(8) Uani 1 1 d . U . . .
H3A_4 H 0.294372 0.508611 0.528124 0.372 Uiso 1 1 calc R U . . .
H3B_4 H 0.254868 0.527829 0.522261 0.372 Uiso 1 1 calc R U . . .
H3C_4 H 0.233959 0.467791 0.526228 0.372 Uiso 1 1 calc R U . . .
C4_4 C 0.2845(7) 0.4382(7) 0.4981(3) 0.248(7) Uani 1 1 d . U . . .
H4A_4 H 0.253945 0.406577 0.493556 0.372 Uiso 1 1 calc R U . . .
H4B_4 H 0.293465 0.432615 0.511366 0.372 Uiso 1 1 calc R U . . .
H4C_4 H 0.313514 0.446946 0.489284 0.372 Uiso 1 1 calc R U . . .
S1_5 S 0.57357(16) 0.58019(14) 0.42648(7) 0.1474(12) Uani 1 1 d D U . . .
C1_5 C 0.6086(11) 0.5522(8) 0.3949(3) 0.364(10) Uani 1 1 d D U . . .
H1A_5 H 0.646615 0.569305 0.396359 0.436 Uiso 1 1 calc R U . . .
H1B_5 H 0.601492 0.576366 0.387458 0.436 Uiso 1 1 calc R U . . .
O2_5 O 0.5880(4) 0.5487(3) 0.41425(13) 0.170(3) Uani 1 1 d D U . . .
C2_5 C 0.5921(13) 0.5034(9) 0.3811(4) 0.407(10) Uani 1 1 d D U . . .
H2A_5 H 0.564586 0.499432 0.371976 0.489 Uiso 1 1 calc R U . . .
H2B_5 H 0.622154 0.508460 0.373211 0.489 Uiso 1 1 calc R U . . .
O3_5 O 0.6039(4) 0.6336(3) 0.42074(15) 0.201(4) Uani 1 1 d D U . . .
C3_5 C 0.5733(15) 0.4567(11) 0.3932(5) 0.476(12) Uani 1 1 d D U . . .
H3A_5 H 0.536945 0.444418 0.396973 0.571 Uiso 1 1 calc R U . . .
H3B_5 H 0.594040 0.465577 0.405365 0.571 Uiso 1 1 calc R U . . .
O4_5 O 0.5649(7) 0.5660(5) 0.44569(16) 0.285(6) Uani 1 1 d D U . . .
C4_5 C 0.5764(14) 0.4105(10) 0.3821(4) 0.492(12) Uani 1 1 d D U . . .
H4A_5 H 0.544136 0.389802 0.374575 0.591 Uiso 1 1 calc R U . . .
H4B_5 H 0.605386 0.425843 0.372625 0.591 Uiso 1 1 calc R U . . .
O5_5 O 0.5235(4) 0.5726(4) 0.4204(2) 0.251(5) Uani 1 1 d D U . . .
C5_5 C 0.5842(12) 0.3746(9) 0.3959(5) 0.493(12) Uani 1 1 d D U . . .
H5A_5 H 0.617664 0.376719 0.393072 0.591 Uiso 1 1 calc R U . . .
H5B_5 H 0.584724 0.385474 0.409628 0.591 Uiso 1 1 calc R U . . .
C6_5 C 0.5401(11) 0.3191(9) 0.3931(5) 0.456(12) Uani 1 1 d D U . . .
H6A_5 H 0.533348 0.314155 0.378833 0.548 Uiso 1 1 calc R U . . .
H6B_5 H 0.509037 0.317077 0.399122 0.548 Uiso 1 1 calc R U . . .
C7_5 C 0.5429(11) 0.2722(10) 0.4004(5) 0.458(12) Uani 1 1 d D U . . .
H7A_5 H 0.577925 0.282998 0.405497 0.550 Uiso 1 1 calc R U . . .
H7B_5 H 0.534959 0.247070 0.389697 0.550 Uiso 1 1 calc R U . . .
C8_5 C 0.5008(12) 0.2470(10) 0.4176(5) 0.454(12) Uani 1 1 d D U . . .
H8A_5 H 0.517480 0.265206 0.429907 0.545 Uiso 1 1 calc R U . . .
H8B_5 H 0.472821 0.254612 0.414731 0.545 Uiso 1 1 calc R U . . .
C9_5 C 0.4752(8) 0.1883(9) 0.4216(3) 0.358(10) Uani 1 1 d D U . . .
H9A_5 H 0.466538 0.168879 0.409130 0.429 Uiso 1 1 calc R U . . .
H9B_5 H 0.498984 0.180662 0.429109 0.429 Uiso 1 1 calc R U . . .
C10_5 C 0.4261(5) 0.1729(6) 0.4334(3) 0.271(8) Uani 1 1 d D U . . .
H10A_5 H 0.424689 0.203668 0.437955 0.325 Uiso 1 1 calc R U . . .
H10B_5 H 0.394660 0.150337 0.425764 0.325 Uiso 1 1 calc R U . . .
C11_5 C 0.4326(8) 0.1438(8) 0.4506(3) 0.323(9) Uani 1 1 d D U . . .
H11A_5 H 0.438388 0.165215 0.462433 0.388 Uiso 1 1 calc R U . . .
H11B_5 H 0.465080 0.143325 0.448278 0.388 Uiso 1 1 calc R U . . .
C12_5 C 0.3893(11) 0.0856(10) 0.4563(4) 0.399(15) Uani 1 1 d D U . . .
H12A_5 H 0.400949 0.074140 0.467684 0.599 Uiso 1 1 calc R U . . .
H12B_5 H 0.356845 0.084624 0.459486 0.599 Uiso 1 1 calc R U . . .
H12C_5 H 0.383752 0.062558 0.445218 0.599 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1_1 N5_2_$2 2.001(8) 18_545 ?
Pd1_1 N1_3 2.005(9) . ?
Pd1_1 N1_2 2.019(8) . ?
Pd1_1 N3_2_$1 2.021(8) 17 ?
O1_2 C6_2 1.235(9) . ?
N1_2 C1_2 1.332(8) . ?
N1_2 C5_2 1.335(8) . ?
C1_2 C2_2 1.375(10) . ?
C1_2 H1_2 0.9500 . ?
O2_2 C37_2 1.381(9) . ?
O2_2 C10_2 1.392(9) . ?
N2_2 C6_2 1.365(9) . ?
N2_2 C7_2 1.423(9) . ?
N2_2 H2_2 0.8800 . ?
C2_2 C3_2 1.383(8) . ?
C2_2 H2A_2 0.9500 . ?
O3_2 C18_2 1.214(9) . ?
N3_2 C17_2 1.337(8) . ?
N3_2 C13_2 1.341(8) . ?
C3_2 C4_2 1.390(9) . ?
C3_2 H3_2 0.9500 . ?
O4_2 C39_2 1.373(9) . ?
O4_2 C22_2 1.376(9) . ?
N4_2 C18_2 1.351(9) . ?
N4_2 C19_2 1.413(9) . ?
N4_2 H4_2 0.8800 . ?
C4_2 C5_2 1.380(7) . ?
C4_2 C6_2 1.489(8) . ?
O5_2 C30_2 1.241(8) . ?
N5_2 C29_2 1.340(8) . ?
N5_2 C25_2 1.345(8) . ?
C5_2 H5_2 0.9500 . ?
O6_2 C41_2 1.370(9) . ?
O6_2 C34_2 1.393(9) . ?
N6_2 C30_2 1.345(9) . ?
N6_2 C31_2 1.403(9) . ?
N6_2 H6_2 0.8800 . ?
C7_2 C12_2 1.381(9) . ?
C7_2 C8_2 1.392(9) . ?
C8_2 C9_2 1.376(8) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.383(9) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.361(9) . ?
C11_2 C12_2 1.379(8) . ?
C11_2 H11_2 0.9500 . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.389(10) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.401(8) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.399(8) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.395(7) . ?
C16_2 C18_2 1.487(8) . ?
C17_2 H17_2 0.9500 . ?
C19_2 C24_2 1.399(9) . ?
C19_2 C20_2 1.404(9) . ?
C20_2 C21_2 1.373(8) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.382(9) . ?
C21_2 H21_2 0.9500 . ?
C22_2 C23_2 1.378(9) . ?
C23_2 C24_2 1.389(8) . ?
C23_2 H23_2 0.9500 . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.377(10) . ?
C25_2 H25_2 0.9500 . ?
C26_2 C27_2 1.395(8) . ?
C26_2 H26_2 0.9500 . ?
C27_2 C28_2 1.404(8) . ?
C27_2 H27_2 0.9500 . ?
C28_2 C29_2 1.380(7) . ?
C28_2 C30_2 1.490(8) . ?
C29_2 H29_2 0.9500 . ?
C31_2 C32_2 1.382(8) . ?
C31_2 C36_2 1.389(8) . ?
C32_2 C33_2 1.366(8) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.375(9) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.364(9) . ?
C35_2 C36_2 1.387(8) . ?
C35_2 H35_2 0.9500 . ?
C36_2 H36_2 0.9500 . ?
C37_2 C38_2 1.370(8) . ?
C37_2 C42_2 1.389(8) . ?
C38_2 C39_2 1.371(8) . ?
C38_2 H38_2 0.9500 . ?
C39_2 C40_2 1.395(8) . ?
C40_2 C41_2 1.387(8) . ?
C40_2 H40_2 0.9500 . ?
C41_2 C42_2 1.380(8) . ?
C42_2 H42_2 0.9500 . ?
O1_3 C6_3 1.231(8) . ?
N1_3 C1_3 1.325(8) . ?
N1_3 C5_3 1.360(8) . ?
C1_3 C2_3 1.383(10) . ?
C1_3 H1_3 0.9500 . ?
O2_3 C13_3 1.347(11) . ?
O2_3 C10_3 1.377(9) . ?
N2_3 C6_3 1.346(8) . ?
N2_3 C7_3 1.421(8) . ?
N2_3 H2_3 0.8800 . ?
C2_3 C3_3 1.389(8) . ?
C2_3 H2A_3 0.9500 . ?
C3_3 C4_3 1.385(8) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.395(7) . ?
C4_3 C6_3 1.502(8) . ?
C5_3 H5_3 0.9500 . ?
C7_3 C8_3 1.367(8) . ?
C7_3 C12_3 1.386(8) . ?
C8_3 C9_3 1.379(8) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.371(8) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.386(8) . ?
C11_3 C12_3 1.379(8) . ?
C11_3 H11_3 0.9500 . ?
C12_3 H12_3 0.9500 . ?
C13_3 C14_3 1.369(10) . ?
C13_3 C14_3_$4 1.396(12) 2_655 ?
C14_3 H14_3 0.9500 . ?
S1_4 O2_4 1.442(8) . ?
S1_4 C3_4 1.579(16) . ?
S1_4 C4_4 1.852(16) . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
S1_5 O4_5 1.363(9) . ?
S1_5 O3_5 1.442(8) . ?
S1_5 O5_5 1.459(9) . ?
S1_5 O2_5 1.475(7) . ?
C1_5 O2_5 1.440(13) . ?
C1_5 C2_5 1.594(16) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C2_5 C3_5 1.47(2) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C4_5 1.62(2) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 C5_5 1.530(2) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
C5_5 C6_5 1.529(2) . ?
C5_5 H5A_5 0.9900 . ?
C5_5 H5B_5 0.9900 . ?
C6_5 C7_5 1.529(2) . ?
C6_5 H6A_5 0.9900 . ?
C6_5 H6B_5 0.9900 . ?
C7_5 C8_5 1.61(2) . ?
C7_5 H7A_5 0.9900 . ?
C7_5 H7B_5 0.9900 . ?
C8_5 C9_5 1.55(2) . ?
C8_5 H8A_5 0.9900 . ?
C8_5 H8B_5 0.9900 . ?
C9_5 C10_5 1.531(2) . ?
C9_5 H9A_5 0.9900 . ?
C9_5 H9B_5 0.9900 . ?
C10_5 C11_5 1.530(2) . ?
C10_5 H10A_5 0.9900 . ?
C10_5 H10B_5 0.9900 . ?
C11_5 C12_5 1.61(2) . ?
C11_5 H11A_5 0.9900 . ?
C11_5 H11B_5 0.9900 . ?
C12_5 H12A_5 0.9800 . ?
C12_5 H12B_5 0.9800 . ?
C12_5 H12C_5 0.9800 . ?

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
N5_2 Pd1_1 N1_3 90.5(3) 18_545 . ?
N5_2 Pd1_1 N1_2 88.2(4) 18_545 . ?
N1_3 Pd1_1 N1_2 176.2(4) . . ?
N5_2 Pd1_1 N3_2_$1 177.7(4) 18_545 17 ?
N1_3 Pd1_1 N3_2_$1 89.2(3) . 17 ?
N1_2 Pd1_1 N3_2_$1 92.0(4) . 17 ?
C1_2 N1_2 C5_2 117.5(8) . . ?
C1_2 N1_2 Pd1_1 122.2(7) . . ?
C5_2 N1_2 Pd1_1 120.3(6) . . ?
N1_2 C1_2 C2_2 124.4(9) . . ?
N1_2 C1_2 H1_2 117.8 . . ?
C2_2 C1_2 H1_2 117.8 . . ?
C37_2 O2_2 C10_2 118.8(8) . . ?
C6_2 N2_2 C7_2 124.6(9) . . ?
C6_2 N2_2 H2_2 117.7 . . ?
C7_2 N2_2 H2_2 117.7 . . ?
C1_2 C2_2 C3_2 117.2(9) . . ?
C1_2 C2_2 H2A_2 121.4 . . ?
C3_2 C2_2 H2A_2 121.4 . . ?
C17_2 N3_2 C13_2 119.6(8) . . ?
C17_2 N3_2 Pd1_1_$2 118.2(7) . 18_545 ?
C13_2 N3_2 Pd1_1_$2 122.2(7) . 18_545 ?
C2_2 C3_2 C4_2 119.7(8) . . ?
C2_2 C3_2 H3_2 120.2 . . ?
C4_2 C3_2 H3_2 120.2 . . ?
C39_2 O4_2 C22_2 115.3(8) . . ?
C18_2 N4_2 C19_2 128.2(10) . . ?
C18_2 N4_2 H4_2 115.9 . . ?
C19_2 N4_2 H4_2 115.9 . . ?
C5_2 C4_2 C3_2 118.2(8) . . ?
C5_2 C4_2 C6_2 124.5(9) . . ?
C3_2 C4_2 C6_2 117.2(9) . . ?
C29_2 N5_2 C25_2 118.2(8) . . ?
C29_2 N5_2 Pd1_1_$1 119.7(6) . 17 ?
C25_2 N5_2 Pd1_1_$1 122.1(7) . 17 ?
N1_2 C5_2 C4_2 122.9(8) . . ?
N1_2 C5_2 H5_2 118.5 . . ?
C4_2 C5_2 H5_2 118.5 . . ?
C41_2 O6_2 C34_2 118.2(8) . . ?
C30_2 N6_2 C31_2 126.4(8) . . ?
C30_2 N6_2 H6_2 116.8 . . ?
C31_2 N6_2 H6_2 116.8 . . ?
O1_2 C6_2 N2_2 124.6(10) . . ?
O1_2 C6_2 C4_2 119.9(10) . . ?
N2_2 C6_2 C4_2 115.5(9) . . ?
C12_2 C7_2 C8_2 119.4(8) . . ?
C12_2 C7_2 N2_2 117.0(10) . . ?
C8_2 C7_2 N2_2 123.5(10) . . ?
C9_2 C8_2 C7_2 119.9(9) . . ?
C9_2 C8_2 H8_2 120.0 . . ?
C7_2 C8_2 H8_2 120.0 . . ?
C8_2 C9_2 C10_2 120.0(9) . . ?
C8_2 C9_2 H9_2 120.0 . . ?
C10_2 C9_2 H9_2 120.0 . . ?
C11_2 C10_2 C9_2 119.8(8) . . ?
C11_2 C10_2 O2_2 118.3(10) . . ?
C9_2 C10_2 O2_2 121.8(10) . . ?
C10_2 C11_2 C12_2 120.9(9) . . ?
C10_2 C11_2 H11_2 119.5 . . ?
C12_2 C11_2 H11_2 119.5 . . ?
C11_2 C12_2 C7_2 119.7(9) . . ?
C11_2 C12_2 H12_2 120.2 . . ?
C7_2 C12_2 H12_2 120.2 . . ?
N3_2 C13_2 C14_2 122.2(9) . . ?
N3_2 C13_2 H13_2 118.9 . . ?
C14_2 C13_2 H13_2 118.9 . . ?
C13_2 C14_2 C15_2 118.1(9) . . ?
C13_2 C14_2 H14_2 120.9 . . ?
C15_2 C14_2 H14_2 120.9 . . ?
C16_2 C15_2 C14_2 119.8(8) . . ?
C16_2 C15_2 H15_2 120.1 . . ?
C14_2 C15_2 H15_2 120.1 . . ?
C17_2 C16_2 C15_2 117.6(7) . . ?
C17_2 C16_2 C18_2 123.8(9) . . ?
C15_2 C16_2 C18_2 118.6(9) . . ?
N3_2 C17_2 C16_2 122.6(8) . . ?
N3_2 C17_2 H17_2 118.7 . . ?
C16_2 C17_2 H17_2 118.7 . . ?
O3_2 C18_2 N4_2 120.8(10) . . ?
O3_2 C18_2 C16_2 121.6(10) . . ?
N4_2 C18_2 C16_2 117.6(9) . . ?
C24_2 C19_2 C20_2 119.3(8) . . ?
C24_2 C19_2 N4_2 117.1(10) . . ?
C20_2 C19_2 N4_2 123.6(10) . . ?
C21_2 C20_2 C19_2 119.0(8) . . ?
C21_2 C20_2 H20_2 120.5 . . ?
C19_2 C20_2 H20_2 120.5 . . ?
C20_2 C21_2 C22_2 121.7(9) . . ?
C20_2 C21_2 H21_2 119.1 . . ?
C22_2 C21_2 H21_2 119.1 . . ?
O4_2 C22_2 C23_2 119.5(11) . . ?
O4_2 C22_2 C21_2 121.1(11) . . ?
C23_2 C22_2 C21_2 119.4(9) . . ?
C22_2 C23_2 C24_2 120.3(9) . . ?
C22_2 C23_2 H23_2 119.9 . . ?
C24_2 C23_2 H23_2 119.9 . . ?
C23_2 C24_2 C19_2 119.9(9) . . ?
C23_2 C24_2 H24_2 120.0 . . ?
C19_2 C24_2 H24_2 120.0 . . ?
N5_2 C25_2 C26_2 121.0(9) . . ?
N5_2 C25_2 H25_2 119.5 . . ?
C26_2 C25_2 H25_2 119.5 . . ?
C25_2 C26_2 C27_2 121.2(9) . . ?
C25_2 C26_2 H26_2 119.4 . . ?
C27_2 C26_2 H26_2 119.4 . . ?
C26_2 C27_2 C28_2 117.4(8) . . ?
C26_2 C27_2 H27_2 121.3 . . ?
C28_2 C27_2 H27_2 121.3 . . ?
C29_2 C28_2 C27_2 117.5(7) . . ?
C29_2 C28_2 C30_2 125.4(8) . . ?
C27_2 C28_2 C30_2 117.0(8) . . ?
N5_2 C29_2 C28_2 124.6(8) . . ?
N5_2 C29_2 H29_2 117.7 . . ?
C28_2 C29_2 H29_2 117.7 . . ?
O5_2 C30_2 N6_2 124.7(9) . . ?
O5_2 C30_2 C28_2 118.8(9) . . ?
N6_2 C30_2 C28_2 116.5(8) . . ?
C32_2 C31_2 C36_2 118.3(8) . . ?
C32_2 C31_2 N6_2 117.3(9) . . ?
C36_2 C31_2 N6_2 124.4(9) . . ?
C33_2 C32_2 C31_2 121.9(8) . . ?
C33_2 C32_2 H32_2 119.1 . . ?
C31_2 C32_2 H32_2 119.1 . . ?
C32_2 C33_2 C34_2 119.5(9) . . ?
C32_2 C33_2 H33_2 120.3 . . ?
C34_2 C33_2 H33_2 120.3 . . ?
C35_2 C34_2 C33_2 119.9(8) . . ?
C35_2 C34_2 O6_2 116.6(10) . . ?
C33_2 C34_2 O6_2 123.4(10) . . ?
C34_2 C35_2 C36_2 120.9(9) . . ?
C34_2 C35_2 H35_2 119.6 . . ?
C36_2 C35_2 H35_2 119.6 . . ?
C35_2 C36_2 C31_2 119.5(8) . . ?
C35_2 C36_2 H36_2 120.2 . . ?
C31_2 C36_2 H36_2 120.2 . . ?
C38_2 C37_2 O2_2 122.3(9) . . ?
C38_2 C37_2 C42_2 122.3(8) . . ?
O2_2 C37_2 C42_2 115.4(8) . . ?
C37_2 C38_2 C39_2 118.6(8) . . ?
C37_2 C38_2 H38_2 120.7 . . ?
C39_2 C38_2 H38_2 120.7 . . ?
C38_2 C39_2 O4_2 116.7(9) . . ?
C38_2 C39_2 C40_2 121.5(8) . . ?
O4_2 C39_2 C40_2 121.8(9) . . ?
C41_2 C40_2 C39_2 118.1(8) . . ?
C41_2 C40_2 H40_2 121.0 . . ?
C39_2 C40_2 H40_2 121.0 . . ?
O6_2 C41_2 C42_2 121.9(9) . . ?
O6_2 C41_2 C40_2 116.4(9) . . ?
C42_2 C41_2 C40_2 121.6(8) . . ?
C41_2 C42_2 C37_2 117.8(8) . . ?
C41_2 C42_2 H42_2 121.1 . . ?
C37_2 C42_2 H42_2 121.1 . . ?
C1_3 N1_3 C5_3 118.6(8) . . ?
C1_3 N1_3 Pd1_1 123.4(7) . . ?
C5_3 N1_3 Pd1_1 118.0(7) . . ?
N1_3 C1_3 C2_3 122.5(9) . . ?
N1_3 C1_3 H1_3 118.7 . . ?
C2_3 C1_3 H1_3 118.7 . . ?
C13_3 O2_3 C10_3 118.9(8) . . ?
C6_3 N2_3 C7_3 124.6(8) . . ?
C6_3 N2_3 H2_3 117.7 . . ?
C7_3 N2_3 H2_3 117.7 . . ?
C1_3 C2_3 C3_3 118.9(8) . . ?
C1_3 C2_3 H2A_3 120.5 . . ?
C3_3 C2_3 H2A_3 120.5 . . ?
C4_3 C3_3 C2_3 119.9(8) . . ?
C4_3 C3_3 H3_3 120.1 . . ?
C2_3 C3_3 H3_3 120.1 . . ?
C3_3 C4_3 C5_3 117.4(7) . . ?
C3_3 C4_3 C6_3 118.0(8) . . ?
C5_3 C4_3 C6_3 124.6(8) . . ?
N1_3 C5_3 C4_3 122.7(8) . . ?
N1_3 C5_3 H5_3 118.6 . . ?
C4_3 C5_3 H5_3 118.6 . . ?
O1_3 C6_3 N2_3 126.0(9) . . ?
O1_3 C6_3 C4_3 119.2(9) . . ?
N2_3 C6_3 C4_3 114.8(8) . . ?
C8_3 C7_3 C12_3 117.6(7) . . ?
C8_3 C7_3 N2_3 125.6(9) . . ?
C12_3 C7_3 N2_3 116.7(8) . . ?
C7_3 C8_3 C9_3 121.2(8) . . ?
C7_3 C8_3 H8_3 119.4 . . ?
C9_3 C8_3 H8_3 119.4 . . ?
C10_3 C9_3 C8_3 121.3(8) . . ?
C10_3 C9_3 H9_3 119.3 . . ?
C8_3 C9_3 H9_3 119.3 . . ?
C9_3 C10_3 O2_3 122.1(9) . . ?
C9_3 C10_3 C11_3 118.0(8) . . ?
O2_3 C10_3 C11_3 119.8(9) . . ?
C12_3 C11_3 C10_3 120.2(8) . . ?
C12_3 C11_3 H11_3 119.9 . . ?
C10_3 C11_3 H11_3 119.9 . . ?
C11_3 C12_3 C7_3 121.5(8) . . ?
C11_3 C12_3 H12_3 119.2 . . ?
C7_3 C12_3 H12_3 119.2 . . ?
O2_3 C13_3 C14_3 123.0(11) . . ?
O2_3 C13_3 C14_3_$4 117.5(10) . 2_655 ?
C14_3 C13_3 C14_3_$4 119.5(12) . 2_655 ?
C13_3 C14_3 C13_3_$3 120.5(12) . 3_665 ?
C13_3 C14_3 H14_3 119.8 . . ?
C13_3 C14_3 H14_3 119.8 3_665 . ?
O2_4 S1_4 C3_4 113.5(9) . . ?
O2_4 S1_4 C4_4 109.8(7) . . ?
C3_4 S1_4 C4_4 104.9(10) . . ?
S1_4 C3_4 H3A_4 109.5 . . ?
S1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
S1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
S1_4 C4_4 H4A_4 109.5 . . ?
S1_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
S1_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
O4_5 S1_5 O3_5 121.5(8) . . ?
O4_5 S1_5 O5_5 101.9(9) . . ?
O3_5 S1_5 O5_5 97.0(7) . . ?
O4_5 S1_5 O2_5 114.7(6) . . ?
O3_5 S1_5 O2_5 109.3(5) . . ?
O5_5 S1_5 O2_5 110.0(7) . . ?
O2_5 C1_5 C2_5 123.5(16) . . ?
O2_5 C1_5 H1A_5 106.4 . . ?
C2_5 C1_5 H1A_5 106.4 . . ?
O2_5 C1_5 H1B_5 106.4 . . ?
C2_5 C1_5 H1B_5 106.4 . . ?
H1A_5 C1_5 H1B_5 106.5 . . ?
C1_5 O2_5 S1_5 136.5(12) . . ?
C3_5 C2_5 C1_5 109(2) . . ?
C3_5 C2_5 H2A_5 109.8 . . ?
C1_5 C2_5 H2A_5 109.8 . . ?
C3_5 C2_5 H2B_5 109.8 . . ?
C1_5 C2_5 H2B_5 109.8 . . ?
H2A_5 C2_5 H2B_5 108.3 . . ?
C2_5 C3_5 C4_5 113(2) . . ?
C2_5 C3_5 H3A_5 109.1 . . ?
C4_5 C3_5 H3A_5 109.1 . . ?
C2_5 C3_5 H3B_5 109.1 . . ?
C4_5 C3_5 H3B_5 109.1 . . ?
H3A_5 C3_5 H3B_5 107.8 . . ?
C5_5 C4_5 C3_5 114(2) . . ?
C5_5 C4_5 H4A_5 108.8 . . ?
C3_5 C4_5 H4A_5 108.8 . . ?
C5_5 C4_5 H4B_5 108.8 . . ?
C3_5 C4_5 H4B_5 108.8 . . ?
H4A_5 C4_5 H4B_5 107.7 . . ?
C6_5 C5_5 C4_5 109.5(18) . . ?
C6_5 C5_5 H5A_5 109.8 . . ?
C4_5 C5_5 H5A_5 109.8 . . ?
C6_5 C5_5 H5B_5 109.8 . . ?
C4_5 C5_5 H5B_5 109.8 . . ?
H5A_5 C5_5 H5B_5 108.2 . . ?
C5_5 C6_5 C7_5 123(2) . . ?
C5_5 C6_5 H6A_5 106.6 . . ?
C7_5 C6_5 H6A_5 106.6 . . ?
C5_5 C6_5 H6B_5 106.6 . . ?
C7_5 C6_5 H6B_5 106.6 . . ?
H6A_5 C6_5 H6B_5 106.6 . . ?
C6_5 C7_5 C8_5 106(2) . . ?
C6_5 C7_5 H7A_5 110.5 . . ?
C8_5 C7_5 H7A_5 110.5 . . ?
C6_5 C7_5 H7B_5 110.5 . . ?
C8_5 C7_5 H7B_5 110.5 . . ?
H7A_5 C7_5 H7B_5 108.7 . . ?
C9_5 C8_5 C7_5 119(2) . . ?
C9_5 C8_5 H8A_5 107.5 . . ?
C7_5 C8_5 H8A_5 107.5 . . ?
C9_5 C8_5 H8B_5 107.5 . . ?
C7_5 C8_5 H8B_5 107.5 . . ?
H8A_5 C8_5 H8B_5 107.0 . . ?
C10_5 C9_5 C8_5 106.8(18) . . ?
C10_5 C9_5 H9A_5 110.4 . . ?
C8_5 C9_5 H9A_5 110.4 . . ?
C10_5 C9_5 H9B_5 110.4 . . ?
C8_5 C9_5 H9B_5 110.4 . . ?
H9A_5 C9_5 H9B_5 108.6 . . ?
C11_5 C10_5 C9_5 101.6(13) . . ?
C11_5 C10_5 H10A_5 111.5 . . ?
C9_5 C10_5 H10A_5 111.5 . . ?
C11_5 C10_5 H10B_5 111.5 . . ?
C9_5 C10_5 H10B_5 111.5 . . ?
H10A_5 C10_5 H10B_5 109.3 . . ?
C10_5 C11_5 C12_5 122.5(17) . . ?
C10_5 C11_5 H11A_5 106.7 . . ?
C12_5 C11_5 H11A_5 106.7 . . ?
C10_5 C11_5 H11B_5 106.7 . . ?
C12_5 C11_5 H11B_5 106.7 . . ?
H11A_5 C11_5 H11B_5 106.6 . . ?
C11_5 C12_5 H12A_5 109.5 . . ?
C11_5 C12_5 H12B_5 109.5 . . ?
H12A_5 C12_5 H12B_5 109.5 . . ?
C11_5 C12_5 H12C_5 109.5 . . ?
H12A_5 C12_5 H12C_5 109.5 . . ?
H12B_5 C12_5 H12C_5 109.5 . . ?

_refine_diff_density_max         0.822
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.103




_vrf_PLAT410_2CD                 
;
PROBLEM: Short Intra H...H Contact  H9B_5    ..H11B_5   .       1.69 Ang.
RESPONSE:  The short 1,3-distance of H9B_5..H11B_5 in dodecyl chains was 
possibly due to following two reasons: 1) the limited space within inner 
cavity encouraged the bending of chains; 2) the faint electron density 
of terminal carbons of chains.
;

_vrf_PLAT411_2CD                 
;
RESPONSE: This short intermolecular contact is in between the hydrogen 
atoms bound to the carbon atom of dodecyl chain of alkyl sulfate and ligand. 
As indicated by large displacement parameters and flexibility in the 
structure, which results in higher uncertainty in the atomic positions. 
Hydrogen atoms are modeled as riding on their parent atom in an idealized 
fashion, which results in this short contact. 
;


_vrf_THETM01_2CD                 
; 
RESPONSE: A large unit cell, disorders in the solvent region, and 
extremely poor scattering power of the crystals do not allow for higher 
order data to be collected, even though date was collected in Synchrotron
beam radiation.
;

_vrf_PLAT026_2CD                 
;
RESPONSE: Owing to the large unit cell, disorders in the solvent region, 
and extremely poor scattering power of the crystals do not allow for higher 
order data to be collected.
;

_vrf_PLAT084_2CD                 
; 
RESPONSE: The high wR2 reflects the flexibility of the structure and weak 
crystal quality. Nevertheless geometry and ADP restrains ensure a chemically 
and physically meaningful structural model. 
;

