# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_sg1_a
_database_code_depnum_ccdc_archive 'CCDC 1991132'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-09 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            'C62 H64 B2 F8 N8 O8 Pd'
_chemical_formula_weight         1329.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0015 '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'
B B 0.0012 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0164 0.0096 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0103 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0955 0.9460 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   17.540(5)
_cell_length_b                   14.333(3)
_cell_length_c                   12.987(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.92(3)
_cell_angle_gamma                90
_cell_volume                     3088.5(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    133263
_cell_measurement_theta_min      0.390
_cell_measurement_theta_max      33.875

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.340
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.680
_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            37955
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.796
_diffrn_reflns_theta_max         33.674
_diffrn_reflns_theta_full        24.079
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             11398
_reflns_number_gt                9652
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       '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
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    'Mercury 3.10'
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1008P)²+2.6094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0093(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11398
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1965
_refine_ls_wR_factor_gt          0.1897
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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
Pd01 Pd 0.500000 0.000000 0.500000 0.03684(9) Uani 1 2 d S . P . .
O002 O 0.89206(10) 0.19429(9) 0.47872(14) 0.0354(3) Uani 1 1 d . . . . .
O003 O 0.87193(10) -0.15178(9) 0.43384(14) 0.0356(3) Uani 1 1 d . . . . .
O005 O 0.95124(11) 0.27594(11) 0.37738(15) 0.0403(4) Uani 1 1 d . . . . .
O007 O 0.93206(13) -0.22030(12) 0.32633(17) 0.0483(4) Uani 1 1 d . . . . .
N1 N 0.57362(11) 0.10483(15) 0.57670(16) 0.0369(4) Uani 1 1 d . . . . .
N00A N 0.58058(12) -0.09447(16) 0.58746(17) 0.0403(4) Uani 1 1 d . . . . .
N00I N 1.02657(14) 0.03179(15) 0.26903(19) 0.0414(4) Uani 1 1 d . . . . .
C00L C 0.74080(13) 0.23867(14) 0.52207(18) 0.0334(4) Uani 1 1 d . . . . .
H00A H 0.719462 0.294199 0.479863 0.040 Uiso 1 1 calc R U . . .
H00B H 0.743721 0.190102 0.471475 0.040 Uiso 1 1 calc R U . . .
C00N C 0.82574(13) 0.25954(14) 0.59699(19) 0.0337(4) Uani 1 1 d . . . . .
H00C H 0.824426 0.312179 0.643330 0.040 Uiso 1 1 calc R U . . .
H00D H 0.846540 0.206016 0.643278 0.040 Uiso 1 1 calc R U . . .
C00O C 0.56749(13) 0.14466(18) 0.66714(19) 0.0370(4) Uani 1 1 d . . . . .
H00O H 0.528516 0.123566 0.695974 0.044 Uiso 1 1 calc R U . . .
C00P C 0.68249(13) 0.20801(14) 0.57957(18) 0.0324(4) Uani 1 1 d . . . . .
C00T C 0.67642(15) 0.24932(16) 0.6742(2) 0.0385(4) Uani 1 1 d . . . . .
H00T H 0.710613 0.297948 0.707577 0.046 Uiso 1 1 calc R U . . .
C00U C 0.77128(14) -0.23217(13) 0.4893(2) 0.0362(4) Uani 1 1 d . . . . .
H00E H 0.749598 -0.293435 0.495287 0.043 Uiso 1 1 calc R U . . .
H00F H 0.731255 -0.198842 0.431640 0.043 Uiso 1 1 calc R U . . .
C00V C 0.91560(13) -0.15088(13) 0.36746(18) 0.0327(4) Uani 1 1 d . . . . .
C00W C 0.93033(12) 0.20248(13) 0.40514(19) 0.0320(4) Uani 1 1 d . . . . .
C00X C 0.65210(14) -0.10432(17) 0.57093(19) 0.0387(5) Uani 1 1 d . . . . .
H00X H 0.664614 -0.063941 0.522677 0.046 Uiso 1 1 calc R U . . .
C00Y C 0.62968(13) 0.13604(16) 0.53443(19) 0.0358(4) Uani 1 1 d . . . . .
H00Y H 0.633006 0.107695 0.471610 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.56259(17) -0.1524(2) 0.6585(2) 0.0484(6) Uani 1 1 d . . . . .
H00Z H 0.513777 -0.145078 0.671405 0.058 Uiso 1 1 calc R U . . .
C010 C 0.70776(14) -0.17179(18) 0.62249(19) 0.0401(5) Uani 1 1 d . . . . .
C012 C 0.88091(14) 0.28172(13) 0.5312(2) 0.0360(4) Uani 1 1 d . . . . .
H01A H 0.856754 0.328844 0.476800 0.043 Uiso 1 1 calc R U . . .
H01B H 0.932343 0.304868 0.578383 0.043 Uiso 1 1 calc R U . . .
C014 C 0.94839(12) 0.10990(13) 0.36505(17) 0.0291(3) Uani 1 1 d . . . . .
C017 C 0.61823(15) 0.21662(18) 0.7182(2) 0.0383(4) Uani 1 1 d . . . . .
H017 H 0.613771 0.243176 0.781303 0.046 Uiso 1 1 calc R U . . .
C01D C 0.78500(14) -0.17984(18) 0.5963(2) 0.0408(5) Uani 1 1 d . . . . .
H01F H 0.824803 -0.212730 0.654695 0.049 Uiso 1 1 calc R U . . .
H01G H 0.805746 -0.117973 0.590790 0.049 Uiso 1 1 calc R U . . .
C01H C 0.91776(12) 0.02539(13) 0.38762(16) 0.0275(3) Uani 1 1 d . . . . .
H01K H 0.881844 0.023324 0.426827 0.033 Uiso 1 1 calc R U . . .
C01I C 0.94291(12) -0.05577(13) 0.34931(17) 0.0300(3) Uani 1 1 d . . . . .
C01J C 0.68755(17) -0.2335(2) 0.6928(2) 0.0474(6) Uani 1 1 d . . . . .
H01L H 0.722300 -0.281637 0.726197 0.057 Uiso 1 1 calc R U . . .
C01L C 1.00133(13) 0.10930(15) 0.30497(19) 0.0354(4) Uani 1 1 d . . . . .
H01M H 1.020208 0.166293 0.288942 0.043 Uiso 1 1 calc R U . . .
C01M C 0.99721(15) -0.04903(15) 0.2916(2) 0.0373(4) Uani 1 1 d . . . . .
H01N H 1.014056 -0.103900 0.267416 0.045 Uiso 1 1 calc R U . . .
C01U C 0.84632(15) -0.24371(13) 0.4579(2) 0.0383(5) Uani 1 1 d . . . . .
H01W H 0.888641 -0.272350 0.517085 0.046 Uiso 1 1 calc R U . . .
H01X H 0.835212 -0.283644 0.394388 0.046 Uiso 1 1 calc R U . . .
C01Z C 0.61435(18) -0.2216(2) 0.7122(2) 0.0519(7) Uani 1 1 d . . . . .
H012 H 0.600774 -0.260354 0.761008 0.062 Uiso 1 1 calc R U . . .
C01C C 0.17943(19) 0.01508(15) -0.0584(2) 0.0437(5) Uani 1 1 d . . . . .
H01E H 0.163620 0.021593 -0.133635 0.052 Uiso 1 1 calc R U . . .
C01P C 0.2825(2) -0.01470(17) 0.1084(3) 0.0523(7) Uani 1 1 d . . . . .
H01Q H 0.336202 -0.028210 0.146127 0.063 Uiso 1 1 calc R U . . .
C023 C 0.25781(19) -0.00506(14) -0.0016(3) 0.0436(6) Uani 1 1 d . . . . .
H023 H 0.294801 -0.012281 -0.038644 0.052 Uiso 1 1 calc R U . . .
C027 C 0.12328(18) 0.02593(17) -0.0055(3) 0.0515(7) Uani 1 1 d . . . . .
H027 H 0.069887 0.039475 -0.044706 0.062 Uiso 1 1 calc R U . . .
C02A C 0.1473(3) 0.01641(17) 0.1067(4) 0.0622(10) Uani 1 1 d . . . . .
H02E H 0.110346 0.023769 0.143775 0.075 Uiso 1 1 calc R U . . .
C02C C 0.2287(3) -0.00462(18) 0.1639(3) 0.0634(11) Uani 1 1 d . . . . .
H02G H 0.245775 -0.011609 0.239164 0.076 Uiso 1 1 calc R U . . .
F00D F 0.38890(18) 0.42253(18) 0.1793(2) 0.0955(10) Uani 1 1 d . . . . .
F00E F 0.3457(3) 0.4809(3) 0.3071(3) 0.1223(15) Uani 1 1 d . . . . .
F00F F 0.28642(15) 0.5206(2) 0.1263(3) 0.0894(9) Uani 1 1 d . . . . .
F00M F 0.4090(3) 0.5680(2) 0.2209(2) 0.1392(17) Uani 1 1 d . . . . .
B02H B 0.3561(2) 0.49823(16) 0.2108(3) 0.0404(6) Uani 1 1 d . . . . .
N00S N 0.55294(15) 0.1401(2) -0.0793(2) 0.0542(6) Uani 1 1 d . . . . .
C021 C 0.51180(16) 0.13274(17) -0.0286(2) 0.0419(5) Uani 1 1 d . . . . .
C02D C 0.45805(19) 0.1238(2) 0.0361(3) 0.0523(6) Uani 1 1 d . . . . .
H02H H 0.485651 0.092405 0.103122 0.078 Uiso 1 1 calc R U . . .
H02I H 0.411331 0.088486 -0.003832 0.078 Uiso 1 1 calc R U . . .
H02J H 0.441769 0.184742 0.051611 0.078 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
Pd01 N00A 2.020(2) 3_656 ?
Pd01 N00A 2.020(2) . ?
Pd01 N1 2.021(2) . ?
Pd01 N1 2.021(2) 3_656 ?
O002 C00W 1.339(3) . ?
O002 C012 1.470(2) . ?
O003 C00V 1.326(3) . ?
O003 C01U 1.458(2) . ?
O005 C00W 1.208(2) . ?
O007 C00V 1.208(2) . ?
N1 C00O 1.341(3) . ?
N1 C00Y 1.348(3) . ?
N00A C00X 1.347(3) . ?
N00A C00Z 1.352(3) . ?
N00I C01L 1.335(3) . ?
N00I C01M 1.338(3) . ?
C00L C00P 1.514(3) . ?
C00L C00N 1.522(3) . ?
C00L H00A 0.9700 . ?
C00L H00B 0.9700 . ?
C00N C012 1.518(3) . ?
C00N H00C 0.9700 . ?
C00N H00D 0.9700 . ?
C00O C017 1.383(4) . ?
C00O H00O 0.9300 . ?
C00P C00Y 1.383(3) . ?
C00P C00T 1.399(3) . ?
C00T C017 1.402(3) . ?
C00T H00T 0.9300 . ?
C00U C01U 1.508(3) . ?
C00U C01D 1.528(3) . ?
C00U H00E 0.9700 . ?
C00U H00F 0.9700 . ?
C00V C01I 1.489(3) . ?
C00W C014 1.496(3) . ?
C00X C010 1.383(4) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z C01Z 1.373(5) . ?
C00Z H00Z 0.9300 . ?
C010 C01J 1.397(3) . ?
C010 C01D 1.504(3) . ?
C012 H01A 0.9700 . ?
C012 H01B 0.9700 . ?
C014 C01L 1.393(3) . ?
C014 C01H 1.394(2) . ?
C017 H017 0.9300 . ?
C01D H01F 0.9700 . ?
C01D H01G 0.9700 . ?
C01H C01I 1.392(3) . ?
C01H H01K 0.9300 . ?
C01I C01M 1.393(3) . ?
C01J C01Z 1.396(4) . ?
C01J H01L 0.9300 . ?
C01L H01M 0.9300 . ?
C01M H01N 0.9300 . ?
C01U H01W 0.9700 . ?
C01U H01X 0.9700 . ?
C01Z H012 0.9300 . ?
C01C C023 1.364(4) . ?
C01C C027 1.380(4) . ?
C01C H01E 0.9300 . ?
C01P C023 1.359(5) . ?
C01P C02C 1.368(6) . ?
C01P H01Q 0.9300 . ?
C023 H023 0.9300 . ?
C027 C02A 1.386(6) . ?
C027 H027 0.9300 . ?
C02A C02C 1.413(7) . ?
C02A H02E 0.9300 . ?
C02C H02G 0.9300 . ?
F00D B02H 1.352(3) . ?
F00E B02H 1.345(4) . ?
F00F B02H 1.390(5) . ?
F00M B02H 1.342(4) . ?
N00S C021 1.129(4) . ?
C021 C02D 1.457(4) . ?
C02D H02H 0.9600 . ?
C02D H02I 0.9600 . ?
C02D H02J 0.9600 . ?

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
N00A Pd01 N00A 180.0 3_656 . ?
N00A Pd01 N1 89.86(9) 3_656 . ?
N00A Pd01 N1 90.14(9) . . ?
N00A Pd01 N1 90.14(9) 3_656 3_656 ?
N00A Pd01 N1 89.86(9) . 3_656 ?
N1 Pd01 N1 180.00(12) . 3_656 ?
C00W O002 C012 115.41(15) . . ?
C00V O003 C01U 115.52(16) . . ?
C00O N1 C00Y 119.4(2) . . ?
C00O N1 Pd01 121.89(15) . . ?
C00Y N1 Pd01 118.67(15) . . ?
C00X N00A C00Z 118.7(2) . . ?
C00X N00A Pd01 119.90(17) . . ?
C00Z N00A Pd01 121.31(19) . . ?
C01L N00I C01M 116.7(2) . . ?
C00P C00L C00N 114.81(19) . . ?
C00P C00L H00A 108.6 . . ?
C00N C00L H00A 108.6 . . ?
C00P C00L H00B 108.6 . . ?
C00N C00L H00B 108.6 . . ?
H00A C00L H00B 107.5 . . ?
C012 C00N C00L 110.61(19) . . ?
C012 C00N H00C 109.5 . . ?
C00L C00N H00C 109.5 . . ?
C012 C00N H00D 109.5 . . ?
C00L C00N H00D 109.5 . . ?
H00C C00N H00D 108.1 . . ?
N1 C00O C017 121.0(2) . . ?
N1 C00O H00O 119.5 . . ?
C017 C00O H00O 119.5 . . ?
C00Y C00P C00T 117.2(2) . . ?
C00Y C00P C00L 118.29(19) . . ?
C00T C00P C00L 124.5(2) . . ?
C00P C00T C017 119.3(2) . . ?
C00P C00T H00T 120.4 . . ?
C017 C00T H00T 120.4 . . ?
C01U C00U C01D 113.96(19) . . ?
C01U C00U H00E 108.8 . . ?
C01D C00U H00E 108.8 . . ?
C01U C00U H00F 108.8 . . ?
C01D C00U H00F 108.8 . . ?
H00E C00U H00F 107.7 . . ?
O007 C00V O003 123.4(2) . . ?
O007 C00V C01I 123.3(2) . . ?
O003 C00V C01I 113.28(16) . . ?
O005 C00W O002 124.09(19) . . ?
O005 C00W C014 123.37(19) . . ?
O002 C00W C014 112.47(15) . . ?
N00A C00X C010 122.9(2) . . ?
N00A C00X H00X 118.5 . . ?
C010 C00X H00X 118.5 . . ?
N1 C00Y C00P 123.5(2) . . ?
N1 C00Y H00Y 118.3 . . ?
C00P C00Y H00Y 118.3 . . ?
N00A C00Z C01Z 121.9(3) . . ?
N00A C00Z H00Z 119.1 . . ?
C01Z C00Z H00Z 119.1 . . ?
C00X C010 C01J 118.0(2) . . ?
C00X C010 C01D 119.4(2) . . ?
C01J C010 C01D 122.5(3) . . ?
O002 C012 C00N 106.72(15) . . ?
O002 C012 H01A 110.4 . . ?
C00N C012 H01A 110.4 . . ?
O002 C012 H01B 110.4 . . ?
C00N C012 H01B 110.4 . . ?
H01A C012 H01B 108.6 . . ?
C01L C014 C01H 118.99(18) . . ?
C01L C014 C00W 117.07(17) . . ?
C01H C014 C00W 123.90(18) . . ?
C00O C017 C00T 119.6(2) . . ?
C00O C017 H017 120.2 . . ?
C00T C017 H017 120.2 . . ?
C010 C01D C00U 110.81(19) . . ?
C010 C01D H01F 109.5 . . ?
C00U C01D H01F 109.5 . . ?
C010 C01D H01G 109.5 . . ?
C00U C01D H01G 109.5 . . ?
H01F C01D H01G 108.1 . . ?
C01I C01H C014 117.55(18) . . ?
C01I C01H H01K 121.2 . . ?
C014 C01H H01K 121.2 . . ?
C01H C01I C01M 119.04(18) . . ?
C01H C01I C00V 123.58(18) . . ?
C01M C01I C00V 117.37(18) . . ?
C01Z C01J C010 118.9(3) . . ?
C01Z C01J H01L 120.5 . . ?
C010 C01J H01L 120.5 . . ?
N00I C01L C014 123.90(19) . . ?
N00I C01L H01M 118.0 . . ?
C014 C01L H01M 118.0 . . ?
N00I C01M C01I 123.8(2) . . ?
N00I C01M H01N 118.1 . . ?
C01I C01M H01N 118.1 . . ?
O003 C01U C00U 108.38(16) . . ?
O003 C01U H01W 110.0 . . ?
C00U C01U H01W 110.0 . . ?
O003 C01U H01X 110.0 . . ?
C00U C01U H01X 110.0 . . ?
H01W C01U H01X 108.4 . . ?
C00Z C01Z C01J 119.5(2) . . ?
C00Z C01Z H012 120.3 . . ?
C01J C01Z H012 120.3 . . ?
C023 C01C C027 120.8(3) . . ?
C023 C01C H01E 119.6 . . ?
C027 C01C H01E 119.6 . . ?
C023 C01P C02C 120.3(3) . . ?
C023 C01P H01Q 119.9 . . ?
C02C C01P H01Q 119.9 . . ?
C01P C023 C01C 120.8(3) . . ?
C01P C023 H023 119.6 . . ?
C01C C023 H023 119.6 . . ?
C01C C027 C02A 119.3(3) . . ?
C01C C027 H027 120.3 . . ?
C02A C027 H027 120.3 . . ?
C027 C02A C02C 119.0(3) . . ?
C027 C02A H02E 120.5 . . ?
C02C C02A H02E 120.5 . . ?
C01P C02C C02A 119.9(3) . . ?
C01P C02C H02G 120.1 . . ?
C02A C02C H02G 120.1 . . ?
F00M B02H F00E 110.2(4) . . ?
F00M B02H F00D 106.2(4) . . ?
F00E B02H F00D 109.4(3) . . ?
F00M B02H F00F 108.0(3) . . ?
F00E B02H F00F 115.3(3) . . ?
F00D B02H F00F 107.3(3) . . ?
N00S C021 C02D 179.4(3) . . ?
C021 C02D H02H 109.5 . . ?
C021 C02D H02I 109.5 . . ?
H02H C02D H02I 109.5 . . ?
C021 C02D H02J 109.5 . . ?
H02H C02D H02J 109.5 . . ?
H02I C02D H02J 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00P C00L C00N C012 175.29(16) . . . . ?
C00Y N1 C00O C017 -0.6(4) . . . . ?
Pd01 N1 C00O C017 -179.71(18) . . . . ?
C00N C00L C00P C00Y -138.7(2) . . . . ?
C00N C00L C00P C00T 43.2(3) . . . . ?
C00Y C00P C00T C017 0.0(3) . . . . ?
C00L C00P C00T C017 178.0(2) . . . . ?
C01U O003 C00V O007 1.9(3) . . . . ?
C01U O003 C00V C01I -177.66(18) . . . . ?
C012 O002 C00W O005 -3.9(3) . . . . ?
C012 O002 C00W C014 173.06(18) . . . . ?
C00Z N00A C00X C010 0.8(4) . . . . ?
Pd01 N00A C00X C010 -175.50(18) . . . . ?
C00O N1 C00Y C00P 0.1(4) . . . . ?
Pd01 N1 C00Y C00P 179.27(18) . . . . ?
C00T C00P C00Y N1 0.2(4) . . . . ?
C00L C00P C00Y N1 -178.0(2) . . . . ?
C00X N00A C00Z C01Z -1.3(4) . . . . ?
Pd01 N00A C00Z C01Z 174.9(2) . . . . ?
N00A C00X C010 C01J 1.5(4) . . . . ?
N00A C00X C010 C01D 178.0(2) . . . . ?
C00W O002 C012 C00N 171.33(19) . . . . ?
C00L C00N C012 O002 -69.4(2) . . . . ?
O005 C00W C014 C01L 9.1(3) . . . . ?
O002 C00W C014 C01L -167.86(19) . . . . ?
O005 C00W C014 C01H -173.2(2) . . . . ?
O002 C00W C014 C01H 9.8(3) . . . . ?
N1 C00O C017 C00T 0.7(4) . . . . ?
C00P C00T C017 C00O -0.4(4) . . . . ?
C00X C010 C01D C00U -79.4(3) . . . . ?
C01J C010 C01D C00U 96.9(3) . . . . ?
C01U C00U C01D C010 -179.58(19) . . . . ?
C01L C014 C01H C01I 0.7(3) . . . . ?
C00W C014 C01H C01I -176.92(19) . . . . ?
C014 C01H C01I C01M 0.4(3) . . . . ?
C014 C01H C01I C00V 179.76(19) . . . . ?
O007 C00V C01I C01H 173.5(2) . . . . ?
O003 C00V C01I C01H -7.0(3) . . . . ?
O007 C00V C01I C01M -7.2(3) . . . . ?
O003 C00V C01I C01M 172.3(2) . . . . ?
C00X C010 C01J C01Z -3.1(4) . . . . ?
C01D C010 C01J C01Z -179.5(2) . . . . ?
C01M N00I C01L C014 1.2(4) . . . . ?
C01H C014 C01L N00I -1.6(4) . . . . ?
C00W C014 C01L N00I 176.2(2) . . . . ?
C01L N00I C01M C01I 0.1(4) . . . . ?
C01H C01I C01M N00I -0.9(4) . . . . ?
C00V C01I C01M N00I 179.8(2) . . . . ?
C00V O003 C01U C00U -155.3(2) . . . . ?
C01D C00U C01U O003 -66.5(2) . . . . ?
N00A C00Z C01Z C01J -0.4(4) . . . . ?
C010 C01J C01Z C00Z 2.6(4) . . . . ?
C02C C01P C023 C01C 0.2(4) . . . . ?
C027 C01C C023 C01P -0.2(3) . . . . ?
C023 C01C C027 C02A 0.2(4) . . . . ?
C01C C027 C02A C02C -0.3(4) . . . . ?
C023 C01P C02C C02A -0.4(4) . . . . ?
C027 C02A C02C C01P 0.4(4) . . . . ?

_refine_diff_density_max         1.366
_refine_diff_density_min         -2.359
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_NO3_PF65
_database_code_depnum_ccdc_archive 'CCDC 1991136'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-09 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            'C184 H188 F60 N26 O40 P10 Pd6'
_chemical_formula_weight         5491.69

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'
F F 0.0231 0.0138 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1264 0.1222 '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'

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

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

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

_cell_length_a                   14.451(3)
_cell_length_b                   19.150(4)
_cell_length_c                   23.820(5)
_cell_angle_alpha                96.52(3)
_cell_angle_beta                 106.07(3)
_cell_angle_gamma                90.14(3)
_cell_volume                     6289(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    91101
_cell_measurement_theta_min      0.458
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             2760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.807
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            40287
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.477
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        27.999
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             20324
_reflns_number_gt                18571
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    'Mercury 3.10'
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0851P)²+14.0357P] 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         20324
_refine_ls_number_parameters     1502
_refine_ls_number_restraints     1132
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.053
_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
Pd01 Pd 0.70887(2) 0.36281(2) 0.36200(2) 0.02309(8) Uani 1 1 d . . . . .
F1 F 0.0479(2) 0.4082(2) 0.05282(16) 0.0898(11) Uani 1 1 d . U . . .
P1 P 0.78935(7) 0.31448(5) 0.55088(4) 0.0344(2) Uani 1 1 d . U . . .
O1 O 0.5008(2) 0.56074(14) 0.24894(11) 0.0352(6) Uani 1 1 d . . . . .
C1 C 0.3810(3) 0.4507(2) -0.03855(18) 0.0411(9) Uani 1 1 d . U . . .
H1 H 0.359852 0.472269 -0.073702 0.049 Uiso 1 1 calc R U . . .
N1 N 0.4464(2) 0.35273(17) 0.00933(14) 0.0335(7) Uani 1 1 d . . . . .
Pd02 Pd 0.87159(2) 0.26219(2) 0.75484(2) 0.03186(9) Uani 1 1 d . . . . .
F2 F 0.8347(4) 0.2956(3) 0.61502(17) 0.1264(17) Uani 1 1 d . U . . .
P2 P 1.000000 0.000000 1.000000 0.0976(10) Uani 1 2 d S U P . .
O2 O 0.4566(3) 0.64320(18) 0.30990(13) 0.0593(10) Uani 1 1 d . . . . .
C2 C 0.3779(3) 0.4863(2) 0.01457(18) 0.0393(9) Uani 1 1 d . U . . .
H2 H 0.353863 0.532379 0.016020 0.047 Uiso 1 1 calc R U . . .
N2 N 0.6520(2) 0.45649(15) 0.38457(12) 0.0237(6) Uani 1 1 d . . . . .
Pd03 Pd 0.49990(2) 0.25527(2) 0.00431(2) 0.03610(9) Uani 1 1 d . . . . .
F3 F 0.7401(2) 0.23847(15) 0.53119(18) 0.0778(10) Uani 1 1 d . U . . .
P3 P 0.11240(9) 0.38889(7) 0.01070(5) 0.0461(3) Uani 1 1 d . U . . .
O3 O 0.5756(4) 0.6223(2) 0.52664(14) 0.0996(19) Uani 1 1 d . . . . .
C3 C 0.4099(3) 0.4548(2) 0.06601(17) 0.0351(8) Uani 1 1 d . U . . .
N3 N 0.8346(2) 0.35985(17) 0.78063(13) 0.0307(7) Uani 1 1 d . . . . .
C4 C 0.7328(3) 0.3369(2) -0.04805(18) 0.0416(9) Uani 1 1 d . U . . .
H4 H 0.745033 0.341337 -0.084679 0.050 Uiso 1 1 calc R U . . .
O4 O 0.6452(2) 0.52346(14) 0.55292(11) 0.0388(7) Uani 1 1 d . . . . .
F4 F 0.7474(3) 0.3339(2) 0.48587(14) 0.0884(11) Uani 1 1 d . U . . .
P4 P 1.05431(19) 0.28159(14) 0.27750(18) 0.1380(11) Uani 1 1 d . U . . .
N4 N 0.3691(2) 0.21300(18) -0.00004(17) 0.0423(8) Uani 1 1 d . . . . .
O5 O 0.3726(3) 0.3512(2) 0.18928(17) 0.0803(13) Uani 1 1 d . . . . .
N5 N 0.5740(2) 0.31865(15) 0.34432(13) 0.0257(6) Uani 1 1 d . . . . .
C5 C 0.4432(3) 0.3875(2) 0.06102(17) 0.0339(8) Uani 1 1 d . U . . .
H5 H 0.464701 0.364810 0.095566 0.041 Uiso 1 1 calc R U . . .
F5 F 0.8386(2) 0.39037(16) 0.56906(17) 0.0778(10) Uani 1 1 d . U . . .
C6 C 0.4150(3) 0.3836(2) -0.04011(17) 0.0386(9) Uani 1 1 d . U . . .
H6 H 0.416387 0.358804 -0.076722 0.046 Uiso 1 1 calc R U . . .
F6 F 0.6962(2) 0.34194(16) 0.56635(17) 0.0780(10) Uani 1 1 d . U . . .
O6 O 0.2808(2) 0.26450(18) 0.20062(13) 0.0517(8) Uani 1 1 d . . . . .
N6 N 0.7335(2) 0.22570(19) 0.73887(16) 0.0423(8) Uani 1 1 d . . . . .
F7 F 0.8820(2) 0.28723(17) 0.53377(18) 0.0806(10) Uani 1 1 d . U . . .
O7 O 0.3403(3) 0.1943(4) 0.4031(2) 0.121(2) Uani 1 1 d . . . . .
C7 C 0.4064(3) 0.4912(2) 0.12495(18) 0.0393(9) Uani 1 1 d . U . . .
H7A H 0.427664 0.458421 0.154931 0.047 Uiso 1 1 calc R U . . .
H7AB H 0.338902 0.502711 0.122924 0.047 Uiso 1 1 calc R U . . .
N7 N 0.5503(3) 0.15642(19) -0.00477(17) 0.0431(8) Uani 1 1 d . . . . .
C8 C 0.4691(3) 0.5584(2) 0.14444(16) 0.0344(8) Uani 1 1 d . U . . .
H8A H 0.537590 0.546147 0.151501 0.041 Uiso 1 1 calc R U . . .
H8AB H 0.453682 0.588626 0.112224 0.041 Uiso 1 1 calc R U . . .
N8 N 0.7599(2) 0.26970(16) 0.33549(14) 0.0301(7) Uani 1 1 d . . . . .
O8 O 0.4846(2) 0.2229(2) 0.46526(14) 0.0595(9) Uani 1 1 d . . . . .
F8 F 0.9933(3) 0.0497(3) 0.9482(3) 0.1463(19) Uani 1 1 d . U . . .
O9 O 0.7732(4) 0.2235(2) 0.16193(16) 0.0796(13) Uani 1 1 d . . . . .
F9 F 1.0140(3) 0.0656(2) 1.0487(3) 0.149(2) Uani 1 1 d . U . . .
C9 C 0.4561(3) 0.5996(2) 0.19955(16) 0.0362(9) Uani 1 1 d . U . . .
H9A H 0.487034 0.647093 0.205569 0.043 Uiso 1 1 calc R U . . .
H9AB H 0.386641 0.604861 0.196147 0.043 Uiso 1 1 calc R U . . .
N9 N 0.9124(3) 0.16488(18) 0.73120(16) 0.0414(8) Uani 1 1 d . . . . .
N10 N 0.6293(2) 0.29833(17) 0.00514(15) 0.0356(7) Uani 1 1 d . . . . .
F10 F 1.1126(3) -0.00216(19) 1.0122(3) 0.1137(16) Uani 1 1 d . U . . .
O10 O 0.8240(3) 0.11703(16) 0.18278(14) 0.0539(9) Uani 1 1 d . . . . .
C10 C 0.4987(3) 0.5914(2) 0.30144(16) 0.0366(9) Uani 1 1 d . U . . .
N11 N 0.8442(2) 0.40554(16) 0.37568(13) 0.0256(6) Uani 1 1 d . . . . .
F11 F 1.0858(11) 0.3127(6) 0.3380(5) 0.322(5) Uani 1 1 d . U . . .
O11 O 0.8954(5) 0.0517(3) 0.37989(19) 0.129(3) Uani 1 1 d . . . . .
C11 C 0.6045(2) 0.49250(19) 0.34012(15) 0.0275(7) Uani 1 1 d . U . . .
H11 H 0.605724 0.476646 0.301067 0.033 Uiso 1 1 calc R U . . .
N12 N 1.0097(2) 0.29838(17) 0.77187(13) 0.0327(7) Uani 1 1 d . . . . .
F12 F 1.0311(7) 0.2110(5) 0.2965(5) 0.241(3) Uani 1 1 d . U . . .
O12 O 0.8664(4) 0.1273(2) 0.45061(16) 0.0948(17) Uani 1 1 d . . . . .
C12 C 0.5544(3) 0.5517(2) 0.35022(16) 0.0314(8) Uani 1 1 d . U . . .
C13 C 0.5546(3) 0.5754(2) 0.40736(16) 0.0355(8) Uani 1 1 d . U . . .
H13 H 0.521548 0.616545 0.415377 0.043 Uiso 1 1 calc R U . . .
O13 O 0.91670(18) 0.46528(15) 0.23253(11) 0.0363(6) Uani 1 1 d . . . . .
F13 F 1.0142(8) 0.2392(6) 0.2135(5) 0.262(4) Uani 1 1 d . U . . .
O14 O 1.0531(2) 0.5193(2) 0.29013(13) 0.0557(9) Uani 1 1 d . . . . .
N14 N 0.6626(2) 0.44109(19) 0.19888(14) 0.0350(8) Uani 1 1 d . . . . .
F14 F 1.0766(6) 0.3497(4) 0.2572(6) 0.260(4) Uani 1 1 d . U . . .
C14 C 0.6035(3) 0.5385(2) 0.45276(16) 0.0317(8) Uani 1 1 d . U . . .
C15 C 0.6511(2) 0.47854(19) 0.43998(15) 0.0278(7) Uani 1 1 d . U . . .
H15 H 0.683662 0.452670 0.470937 0.033 Uiso 1 1 calc R U . . .
O15 O 1.1637(2) 0.4535(2) 0.49516(15) 0.0719(12) Uani 1 1 d . . . . .
F15 F 1.1526(4) 0.2542(4) 0.2788(5) 0.219(3) Uani 1 1 d . U . . .
C17 C 0.6571(3) 0.5502(2) 0.61403(16) 0.0408(10) Uani 1 1 d . U . . .
H17A H 0.593766 0.561835 0.620378 0.049 Uiso 1 1 calc R U . . .
H17B H 0.699037 0.593376 0.624895 0.049 Uiso 1 1 calc R U . . .
F17 F 0.1046(3) 0.30934(19) 0.02155(19) 0.1133(15) Uani 1 1 d . U . . .
C16 C 0.6059(3) 0.5666(2) 0.51447(17) 0.0417(10) Uani 1 1 d . U . . .
O16 O 1.05934(18) 0.39756(15) 0.52916(11) 0.0370(6) Uani 1 1 d . . . . .
F16 F 0.9502(5) 0.3095(4) 0.2655(5) 0.233(4) Uani 1 1 d . U . . .
F19 F 0.1240(3) 0.46762(19) 0.00179(16) 0.0967(12) Uani 1 1 d . U . . .
C19 C 0.7186(3) 0.5206(2) 0.71591(16) 0.0381(9) Uani 1 1 d . U . . .
H19A H 0.757356 0.565235 0.724592 0.046 Uiso 1 1 calc R U . . .
H19B H 0.655291 0.531443 0.722649 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7023(3) 0.4938(2) 0.65117(16) 0.0353(8) Uani 1 1 d . U . . .
H18A H 0.764543 0.481205 0.643614 0.042 Uiso 1 1 calc R U . . .
H18B H 0.659411 0.451104 0.640712 0.042 Uiso 1 1 calc R U . . .
F18 F 0.2039(2) 0.40138(17) 0.06674(12) 0.0626(7) Uani 1 1 d . U . . .
C20 C 0.7877(3) 0.4027(2) 0.74197(16) 0.0318(8) Uani 1 1 d . U . . .
H20 H 0.767149 0.385210 0.701369 0.038 Uiso 1 1 calc R U . . .
F20 F 0.0202(3) 0.37658(19) -0.04411(14) 0.0862(11) Uani 1 1 d . U . . .
O20 O 0.6545(2) 0.39098(16) 0.22789(13) 0.0457(7) Uani 1 1 d . . . . .
C21 C 0.7684(3) 0.4712(2) 0.75910(16) 0.0308(8) Uani 1 1 d . U . . .
O21 O 0.6382(2) 0.43169(18) 0.14443(12) 0.0489(8) Uani 1 1 d . . . . .
F21 F 0.1781(4) 0.3640(3) -0.02864(19) 0.1405(19) Uani 1 1 d . U . . .
C23 C 0.8473(3) 0.4514(2) 0.85865(16) 0.0352(8) Uani 1 1 d . U . . .
H23 H 0.868193 0.467493 0.899508 0.042 Uiso 1 1 calc R U . . .
O23 O 0.5559(4) 0.2682(3) 0.1432(2) 0.0984(15) Uani 1 1 d . . . . .
C22 C 0.8000(3) 0.4956(2) 0.81895(16) 0.0330(8) Uani 1 1 d . U . . .
H22 H 0.788942 0.542582 0.832387 0.040 Uiso 1 1 calc R U . . .
O22 O 0.6954(2) 0.49879(16) 0.22632(13) 0.0457(7) Uani 1 1 d . . . . .
C24 C 0.8638(3) 0.3839(2) 0.83845(16) 0.0340(8) Uani 1 1 d . U . . .
H24 H 0.896335 0.353407 0.865745 0.041 Uiso 1 1 calc R U . . .
C25 C 0.3031(3) 0.2013(2) -0.0524(2) 0.0477(10) Uani 1 1 d . U . . .
H25 H 0.318222 0.213277 -0.086579 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2139(3) 0.1721(3) -0.0573(2) 0.0526(11) Uani 1 1 d . U . . .
H26 H 0.167685 0.164088 -0.094712 0.063 Uiso 1 1 calc R U . . .
C28 C 0.2598(3) 0.1657(2) 0.0462(2) 0.0462(10) Uani 1 1 d . U . . .
C27 C 0.1916(3) 0.1546(2) -0.0084(2) 0.0506(10) Uani 1 1 d . U . . .
H27 H 0.129697 0.134910 -0.011709 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3480(3) 0.1961(2) 0.0484(2) 0.0430(10) Uani 1 1 d . U . . .
H29 H 0.395123 0.205231 0.085393 0.052 Uiso 1 1 calc R U . . .
C30 C 0.2373(4) 0.1471(3) 0.1010(2) 0.0537(11) Uani 1 1 d . U . . .
H30A H 0.297891 0.148281 0.133169 0.064 Uiso 1 1 calc R U . . .
H30B H 0.209263 0.098553 0.093427 0.064 Uiso 1 1 calc R U . . .
C32 C 0.2098(3) 0.2702(3) 0.1441(2) 0.0492(10) Uani 1 1 d . U . . .
H32A H 0.241266 0.288315 0.116436 0.059 Uiso 1 1 calc R U . . .
H32B H 0.159062 0.302722 0.149627 0.059 Uiso 1 1 calc R U . . .
C31 C 0.1667(3) 0.1974(3) 0.1205(2) 0.0514(11) Uani 1 1 d . U . . .
H31A H 0.109735 0.200857 0.086525 0.062 Uiso 1 1 calc R U . . .
H31B H 0.144396 0.177594 0.151268 0.062 Uiso 1 1 calc R U . . .
C33 C 0.3564(3) 0.3071(2) 0.21689(17) 0.0353(8) Uani 1 1 d . U . . .
C34 C 0.5122(3) 0.32399(19) 0.29165(16) 0.0301(8) Uani 1 1 d . U . . .
H34 H 0.533290 0.347318 0.264044 0.036 Uiso 1 1 calc R U . . .
C35 C 0.4192(3) 0.2969(2) 0.27613(16) 0.0305(8) Uani 1 1 d . U . . .
C36 C 0.3886(3) 0.2625(2) 0.31629(17) 0.0354(8) Uani 1 1 d . U . . .
H36 H 0.325036 0.242680 0.306505 0.042 Uiso 1 1 calc R U . . .
C37 C 0.4526(3) 0.2576(2) 0.37104(18) 0.0395(9) Uani 1 1 d . U . . .
C39 C 0.4191(4) 0.2213(3) 0.4142(2) 0.0636(14) Uani 1 1 d . U . . .
C38 C 0.5448(3) 0.2862(2) 0.38377(17) 0.0328(8) Uani 1 1 d . U . . .
H38 H 0.588619 0.282747 0.421255 0.039 Uiso 1 1 calc R U . . .
C40 C 0.4533(4) 0.1954(4) 0.5117(3) 0.089(2) Uani 1 1 d . U . . .
H40A H 0.437563 0.144344 0.501365 0.107 Uiso 1 1 calc R U . . .
H40B H 0.394899 0.219210 0.516622 0.107 Uiso 1 1 calc R U . . .
C41 C 0.5350(4) 0.2082(3) 0.5690(2) 0.0650(14) Uani 1 1 d . U . . .
H41A H 0.593631 0.185337 0.563353 0.078 Uiso 1 1 calc R U . . .
H41B H 0.549842 0.259361 0.579211 0.078 Uiso 1 1 calc R U . . .
C42 C 0.5077(5) 0.1799(5) 0.6178(3) 0.100(2) Uani 1 1 d . U . . .
H42A H 0.447102 0.201718 0.621049 0.119 Uiso 1 1 calc R U . . .
H42B H 0.493266 0.128821 0.606422 0.119 Uiso 1 1 calc R U . . .
C43 C 0.6720(4) 0.2164(3) 0.6861(2) 0.0565(12) Uani 1 1 d . U . . .
H43 H 0.691841 0.228339 0.653444 0.068 Uiso 1 1 calc R U . . .
C44 C 0.5774(4) 0.1894(3) 0.6767(3) 0.0652(13) Uani 1 1 d . U . . .
C45 C 0.5504(4) 0.1767(4) 0.7237(3) 0.0786(16) Uani 1 1 d . U . . .
H45 H 0.487708 0.157158 0.718622 0.094 Uiso 1 1 calc R U . . .
C46 C 0.6103(5) 0.1909(5) 0.7782(3) 0.0958(19) Uani 1 1 d . U . . .
H46 H 0.589139 0.184931 0.811723 0.115 Uiso 1 1 calc R U . . .
C47 C 0.7030(4) 0.2144(4) 0.7843(3) 0.0822(18) Uani 1 1 d . U . . .
H47 H 0.746449 0.222709 0.822657 0.099 Uiso 1 1 calc R U . . .
C48 C 0.5371(3) 0.1229(3) -0.0590(2) 0.0535(11) Uani 1 1 d . U . . .
H48 H 0.505834 0.145931 -0.092118 0.064 Uiso 1 1 calc R U . . .
C49 C 0.5679(4) 0.0558(3) -0.0676(3) 0.0627(13) Uani 1 1 d . U . . .
H49 H 0.557229 0.032443 -0.106337 0.075 Uiso 1 1 calc R U . . .
C50 C 0.6144(4) 0.0225(3) -0.0200(3) 0.0614(12) Uani 1 1 d . U . . .
H50 H 0.636947 -0.023567 -0.025821 0.074 Uiso 1 1 calc R U . . .
C51 C 0.6284(4) 0.0563(2) 0.0370(2) 0.0540(11) Uani 1 1 d . U . . .
C52 C 0.5946(3) 0.1240(2) 0.0418(2) 0.0471(10) Uani 1 1 d . U . . .
H52 H 0.603375 0.148474 0.080055 0.056 Uiso 1 1 calc R U . . .
C53 C 0.6782(4) 0.0210(3) 0.0901(3) 0.0645(13) Uani 1 1 d . U . . .
H53A H 0.655321 -0.028774 0.083752 0.077 Uiso 1 1 calc R U . . .
H53B H 0.660451 0.044136 0.124803 0.077 Uiso 1 1 calc R U . . .
C54 C 0.7884(4) 0.0241(3) 0.1028(2) 0.0603(12) Uani 1 1 d . U . . .
H54A H 0.816159 -0.007263 0.133079 0.072 Uiso 1 1 calc R U . . .
H54B H 0.805483 0.005975 0.066549 0.072 Uiso 1 1 calc R U . . .
C55 C 0.8330(4) 0.0968(3) 0.1239(2) 0.0555(12) Uani 1 1 d . U . . .
H55A H 0.901848 0.097164 0.124564 0.067 Uiso 1 1 calc R U . . .
H55B H 0.799693 0.130478 0.097074 0.067 Uiso 1 1 calc R U . . .
C56 C 0.7966(3) 0.1813(2) 0.1957(2) 0.0450(10) Uani 1 1 d . U . . .
C57 C 0.7613(3) 0.2554(2) 0.27915(18) 0.0363(9) Uani 1 1 d . U . . .
H57 H 0.737051 0.288659 0.252484 0.044 Uiso 1 1 calc R U . . .
C58 C 0.7971(3) 0.1935(2) 0.25896(18) 0.0389(9) Uani 1 1 d . U . . .
C59 C 0.8309(4) 0.1457(2) 0.2974(2) 0.0506(11) Uani 1 1 d . U . . .
H59 H 0.855403 0.102736 0.284493 0.061 Uiso 1 1 calc R U . . .
C60 C 0.8295(4) 0.1603(3) 0.3556(2) 0.0542(11) Uani 1 1 d . U . . .
C61 C 0.7932(3) 0.2230(2) 0.37332(19) 0.0431(10) Uani 1 1 d . U . . .
H61 H 0.791949 0.233180 0.413066 0.052 Uiso 1 1 calc R U . . .
C62 C 0.8664(5) 0.1065(3) 0.3956(2) 0.0787(18) Uani 1 1 d . U . . .
C63 C 0.9044(7) 0.0770(4) 0.4919(3) 0.104(2) Uani 1 1 d . U . . .
H63A H 0.971831 0.066776 0.492562 0.125 Uiso 1 1 calc R U . . .
H63B H 0.865493 0.032408 0.480117 0.125 Uiso 1 1 calc R U . . .
C64 C 0.9002(6) 0.1089(3) 0.5518(2) 0.095(2) Uani 1 1 d . U . . .
H64A H 0.832802 0.119298 0.551007 0.114 Uiso 1 1 calc R U . . .
H64B H 0.939221 0.153472 0.563520 0.114 Uiso 1 1 calc R U . . .
C65 C 0.9392(6) 0.0571(4) 0.5950(3) 0.099(2) Uani 1 1 d . U . . .
H65A H 0.900607 0.012505 0.581234 0.119 Uiso 1 1 calc R U . . .
H65B H 1.006122 0.047067 0.594257 0.119 Uiso 1 1 calc R U . . .
C66 C 0.9090(4) 0.1444(3) 0.6754(2) 0.0597(13) Uani 1 1 d . U . . .
H66 H 0.884444 0.175567 0.646876 0.072 Uiso 1 1 calc R U . . .
C67 C 0.9398(5) 0.0793(3) 0.6573(2) 0.0743(15) Uani 1 1 d . U . . .
C68 C 0.9718(5) 0.0341(3) 0.7000(3) 0.0714(15) Uani 1 1 d . U . . .
H68 H 0.991408 -0.011666 0.689240 0.086 Uiso 1 1 calc R U . . .
C69 C 0.9750(4) 0.0551(3) 0.7568(3) 0.0682(14) Uani 1 1 d . U . . .
H69 H 0.997788 0.024577 0.786071 0.082 Uiso 1 1 calc R U . . .
C70 C 0.9450(4) 0.1212(3) 0.7717(2) 0.0551(12) Uani 1 1 d . U . . .
H70 H 0.947530 0.135947 0.811526 0.066 Uiso 1 1 calc R U . . .
C71 C 0.6476(3) 0.3048(2) -0.04659(18) 0.0389(9) Uani 1 1 d . U . . .
H71 H 0.601621 0.287115 -0.082385 0.047 Uiso 1 1 calc R U . . .
C72 C 0.7999(3) 0.3623(2) 0.00402(18) 0.0399(9) Uani 1 1 d . U . . .
H72 H 0.858153 0.384880 0.003325 0.048 Uiso 1 1 calc R U . . .
C73 C 0.7817(3) 0.3547(2) 0.05770(18) 0.0373(8) Uani 1 1 d . U . . .
C74 C 0.6950(3) 0.3224(2) 0.05579(17) 0.0352(8) Uani 1 1 d . U . . .
H74 H 0.681285 0.316961 0.091850 0.042 Uiso 1 1 calc R U . . .
C75 C 0.8531(3) 0.3797(2) 0.11514(18) 0.0415(9) Uani 1 1 d . U . . .
H75A H 0.916880 0.361065 0.114992 0.050 Uiso 1 1 calc R U . . .
H75B H 0.833361 0.360748 0.147216 0.050 Uiso 1 1 calc R U . . .
C76 C 0.8622(3) 0.4600(2) 0.12756(17) 0.0384(9) Uani 1 1 d . U . . .
H76A H 0.873893 0.479098 0.093117 0.046 Uiso 1 1 calc R U . . .
H76B H 0.800401 0.478057 0.132359 0.046 Uiso 1 1 calc R U . . .
C77 C 0.9414(3) 0.4863(2) 0.18120(17) 0.0384(9) Uani 1 1 d . U . . .
H77A H 1.003171 0.466050 0.178525 0.046 Uiso 1 1 calc R U . . .
H77B H 0.948417 0.538198 0.184625 0.046 Uiso 1 1 calc R U . . .
C78 C 0.9815(3) 0.4839(2) 0.28354(17) 0.0367(9) Uani 1 1 d . U . . .
C79 C 0.8654(3) 0.4302(2) 0.32979(16) 0.0301(8) Uani 1 1 d . U . . .
H79 H 0.816698 0.429182 0.293491 0.036 Uiso 1 1 calc R U . . .
C80 C 0.9560(3) 0.4569(2) 0.33426(17) 0.0332(8) Uani 1 1 d . U . . .
C81 C 1.0267(3) 0.4584(2) 0.38691(17) 0.0364(8) Uani 1 1 d . U . . .
H81 H 1.089066 0.478110 0.391307 0.044 Uiso 1 1 calc R U . . .
C82 C 1.0051(3) 0.4306(2) 0.43371(17) 0.0349(8) Uani 1 1 d . U . . .
C83 C 0.9134(3) 0.40514(19) 0.42686(16) 0.0295(8) Uani 1 1 d . U . . .
H83 H 0.898406 0.386857 0.458862 0.035 Uiso 1 1 calc R U . . .
C84 C 1.0849(3) 0.4296(2) 0.48903(18) 0.0401(9) Uani 1 1 d . U . . .
C85 C 1.1352(3) 0.3946(2) 0.58392(17) 0.0390(9) Uani 1 1 d . U . . .
H85A H 1.162769 0.442470 0.600256 0.047 Uiso 1 1 calc R U . . .
H85B H 1.187554 0.364922 0.576469 0.047 Uiso 1 1 calc R U . . .
C86 C 1.0921(3) 0.3641(2) 0.62684(17) 0.0381(9) Uani 1 1 d . U . . .
H86A H 1.070989 0.314491 0.612386 0.046 Uiso 1 1 calc R U . . .
H86B H 1.035148 0.390728 0.630776 0.046 Uiso 1 1 calc R U . . .
C87 C 1.1673(3) 0.3682(3) 0.68621(18) 0.0427(9) Uani 1 1 d . U . . .
H87A H 1.221516 0.338702 0.681673 0.051 Uiso 1 1 calc R U . . .
H87B H 1.192659 0.417366 0.697547 0.051 Uiso 1 1 calc R U . . .
C88 C 1.0405(3) 0.3190(2) 0.72753(17) 0.0346(8) Uani 1 1 d . U . . .
H88 H 0.997040 0.315331 0.689159 0.042 Uiso 1 1 calc R U . . .
C89 C 1.1328(3) 0.3452(2) 0.73606(17) 0.0365(8) Uani 1 1 d . U . . .
C90 C 1.1952(3) 0.3506(3) 0.79286(18) 0.0438(10) Uani 1 1 d . U . . .
H90 H 1.259386 0.368635 0.800424 0.053 Uiso 1 1 calc R U . . .
C91 C 1.1632(3) 0.3297(3) 0.83790(19) 0.0482(10) Uani 1 1 d . U . . .
H91 H 1.204966 0.333327 0.876773 0.058 Uiso 1 1 calc R U . . .
C92 C 1.0699(3) 0.3033(2) 0.82617(17) 0.0417(9) Uani 1 1 d . U . . .
H92 H 1.048092 0.288350 0.857177 0.050 Uiso 1 1 calc R U . . .
P5 P 0.5238(9) 0.1147(5) 0.2201(5) 0.107(2) Uani 0.485(6) 1 d D U P A -1
F22 F 0.4468(10) 0.1109(8) 0.2625(7) 0.146(3) Uani 0.485(6) 1 d . U P A -1
F23 F 0.5997(9) 0.1247(8) 0.1926(5) 0.128(3) Uani 0.485(6) 1 d . U P A -1
F24 F 0.5815(5) 0.1622(5) 0.2817(4) 0.081(2) Uani 0.485(6) 1 d D U P A -1
F25 F 0.4808(9) 0.1820(5) 0.1975(4) 0.140(3) Uani 0.485(6) 1 d D U P A -1
F26 F 0.4553(10) 0.0659(6) 0.1757(6) 0.157(4) Uani 0.485(6) 1 d D U P A -1
F27 F 0.5601(12) 0.0458(5) 0.2590(7) 0.171(4) Uani 0.485(6) 1 d D U P A -1
P1A P 0.5293(9) 0.1040(5) 0.2326(5) 0.0903(16) Uani 0.515(6) 1 d . U P A -2
F1A F 0.4813(8) 0.0983(6) 0.1522(5) 0.122(3) Uani 0.515(6) 1 d . U P A -2
F2A F 0.4999(9) 0.0271(5) 0.2186(6) 0.132(3) Uani 0.515(6) 1 d . U P A -2
F3A F 0.5788(10) 0.1095(9) 0.2990(6) 0.166(3) Uani 0.515(6) 1 d . U P A -2
F4A F 0.5625(9) 0.1828(6) 0.2364(7) 0.142(3) Uani 0.515(6) 1 d . U P A -2
F5A F 0.4258(8) 0.1348(7) 0.2272(6) 0.123(3) Uani 0.515(6) 1 d . U P A -2
F6A F 0.6247(7) 0.0806(6) 0.2183(6) 0.135(3) Uani 0.515(6) 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
Pd01 N8 2.032(3) . ?
Pd01 N5 2.037(3) . ?
Pd01 N11 2.044(3) . ?
Pd01 N2 2.053(3) . ?
F1 P3 1.564(3) . ?
P1 F6 1.568(3) . ?
P1 F2 1.570(4) . ?
P1 F7 1.577(3) . ?
P1 F5 1.577(3) . ?
P1 F3 1.581(3) . ?
P1 F4 1.586(3) . ?
O1 C10 1.328(4) . ?
O1 C9 1.462(4) . ?
C1 C6 1.377(6) . ?
C1 C2 1.379(6) . ?
C1 H1 0.9500 . ?
N1 C6 1.344(5) . ?
N1 C5 1.344(5) . ?
N1 Pd03 2.026(3) . ?
Pd02 N3 2.021(3) . ?
Pd02 N9 2.022(3) . ?
Pd02 N12 2.027(3) . ?
Pd02 N6 2.031(4) . ?
P2 F10 1.573(4) . ?
P2 F10 1.573(4) 2_757 ?
P2 F9 1.582(5) . ?
P2 F9 1.582(5) 2_757 ?
P2 F8 1.625(6) 2_757 ?
P2 F8 1.625(6) . ?
O2 C10 1.192(5) . ?
C2 C3 1.390(6) . ?
C2 H2 0.9500 . ?
N2 C15 1.343(4) . ?
N2 C11 1.354(5) . ?
Pd03 N4 2.026(3) . ?
Pd03 N10 2.036(3) . ?
Pd03 N7 2.040(3) . ?
P3 F21 1.549(4) . ?
P3 F19 1.561(4) . ?
P3 F20 1.581(3) . ?
P3 F17 1.583(4) . ?
P3 F18 1.593(3) . ?
O3 C16 1.189(5) . ?
C3 C5 1.381(5) . ?
C3 C7 1.509(5) . ?
N3 C20 1.345(5) . ?
N3 C24 1.349(5) . ?
C4 C72 1.382(6) . ?
C4 C71 1.386(6) . ?
C4 H4 0.9500 . ?
O4 C16 1.316(5) . ?
O4 C17 1.450(4) . ?
P4 F11 1.442(10) . ?
P4 F14 1.505(9) . ?
P4 F15 1.509(6) . ?
P4 F12 1.538(8) . ?
P4 F16 1.559(7) . ?
P4 F13 1.597(10) . ?
N4 C25 1.339(6) . ?
N4 C29 1.346(6) . ?
O5 C33 1.188(5) . ?
N5 C34 1.339(5) . ?
N5 C38 1.341(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
O6 C33 1.303(5) . ?
O6 C32 1.464(5) . ?
N6 C47 1.315(7) . ?
N6 C43 1.316(6) . ?
O7 C39 1.198(6) . ?
C7 C8 1.523(6) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
N7 C52 1.339(6) . ?
N7 C48 1.339(6) . ?
C8 C9 1.511(5) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
N8 C61 1.337(5) . ?
N8 C57 1.345(5) . ?
O8 C39 1.316(6) . ?
O8 C40 1.454(6) . ?
O9 C56 1.189(6) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
N9 C66 1.329(6) . ?
N9 C70 1.336(6) . ?
N10 C74 1.344(5) . ?
N10 C71 1.348(5) . ?
O10 C56 1.322(5) . ?
O10 C55 1.453(5) . ?
C10 C12 1.504(5) . ?
N11 C79 1.347(5) . ?
N11 C83 1.347(5) . ?
O11 C62 1.191(6) . ?
C11 C12 1.381(5) . ?
C11 H11 0.9500 . ?
N12 C92 1.337(5) . ?
N12 C88 1.351(5) . ?
O12 C62 1.325(6) . ?
O12 C63 1.455(6) . ?
C12 C13 1.384(5) . ?
C13 C14 1.387(5) . ?
C13 H13 0.9500 . ?
O13 C78 1.323(5) . ?
O13 C77 1.462(4) . ?
O14 C78 1.198(5) . ?
N14 O21 1.238(4) . ?
N14 O22 1.239(5) . ?
N14 O20 1.268(4) . ?
C14 C15 1.387(5) . ?
C14 C16 1.498(5) . ?
C15 H15 0.9500 . ?
O15 C84 1.190(5) . ?
C17 C18 1.509(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
O16 C84 1.325(5) . ?
O16 C85 1.460(5) . ?
C19 C21 1.512(5) . ?
C19 C18 1.522(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 C21 1.381(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(5) . ?
C23 C24 1.372(6) . ?
C23 C22 1.380(5) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.373(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.368(7) . ?
C26 H26 0.9500 . ?
C28 C29 1.384(6) . ?
C28 C27 1.391(7) . ?
C28 C30 1.507(7) . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.533(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 C31 1.506(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C33 C35 1.486(5) . ?
C34 C35 1.374(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(5) . ?
C36 C37 1.387(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(6) . ?
C37 C39 1.486(6) . ?
C38 H38 0.9500 . ?
C40 C41 1.531(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.482(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C44 1.475(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.410(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.329(8) . ?
C45 C46 1.344(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.375(9) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.374(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(6) . ?
C51 C53 1.505(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.535(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.506(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C58 1.496(6) . ?
C57 C58 1.383(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.364(6) . ?
C59 C60 1.387(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.380(6) . ?
C60 C62 1.483(7) . ?
C61 H61 0.9500 . ?
C63 C64 1.503(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.509(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C67 1.494(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.388(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.394(7) . ?
C68 C69 1.355(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.379(7) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C73 1.398(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.383(6) . ?
C73 C75 1.494(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.530(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.496(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C80 1.500(5) . ?
C79 C80 1.376(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.378(6) . ?
C81 C82 1.397(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.370(5) . ?
C82 C84 1.494(6) . ?
C83 H83 0.9500 . ?
C85 C86 1.504(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.520(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C89 1.516(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.376(6) . ?
C88 H88 0.9500 . ?
C89 C90 1.396(6) . ?
C90 C91 1.378(6) . ?
C90 H90 0.9500 . ?
C91 C92 1.381(6) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
P5 F23 1.447(16) . ?
P5 F26 1.471(16) . ?
P5 F25 1.521(8) . ?
P5 F24 1.640(13) . ?
P5 F27 1.699(15) . ?
P5 F22 1.704(18) . ?
P1A F2A 1.507(14) . ?
P1A F3A 1.535(16) . ?
P1A F6A 1.564(14) . ?
P1A F4A 1.567(15) . ?
P1A F5A 1.586(15) . ?
P1A F1A 1.838(16) . ?

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
N8 Pd01 N5 90.97(12) . . ?
N8 Pd01 N11 87.46(12) . . ?
N5 Pd01 N11 177.25(11) . . ?
N8 Pd01 N2 176.99(12) . . ?
N5 Pd01 N2 87.31(11) . . ?
N11 Pd01 N2 94.15(11) . . ?
F6 P1 F2 92.0(3) . . ?
F6 P1 F7 178.6(2) . . ?
F2 P1 F7 89.4(3) . . ?
F6 P1 F5 90.65(17) . . ?
F2 P1 F5 90.3(3) . . ?
F7 P1 F5 89.39(18) . . ?
F6 P1 F3 89.93(17) . . ?
F2 P1 F3 90.8(3) . . ?
F7 P1 F3 90.00(17) . . ?
F5 P1 F3 178.7(2) . . ?
F6 P1 F4 89.9(2) . . ?
F2 P1 F4 178.0(3) . . ?
F7 P1 F4 88.8(2) . . ?
F5 P1 F4 88.7(2) . . ?
F3 P1 F4 90.1(2) . . ?
C10 O1 C9 115.2(3) . . ?
C6 C1 C2 119.3(4) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C6 N1 C5 119.4(3) . . ?
C6 N1 Pd03 119.1(3) . . ?
C5 N1 Pd03 121.5(3) . . ?
N3 Pd02 N9 178.18(14) . . ?
N3 Pd02 N12 89.19(13) . . ?
N9 Pd02 N12 89.44(14) . . ?
N3 Pd02 N6 90.76(14) . . ?
N9 Pd02 N6 90.59(15) . . ?
N12 Pd02 N6 179.26(13) . . ?
F10 P2 F10 180.0 . 2_757 ?
F10 P2 F9 89.2(2) . . ?
F10 P2 F9 90.8(2) 2_757 . ?
F10 P2 F9 90.8(2) . 2_757 ?
F10 P2 F9 89.2(2) 2_757 2_757 ?
F9 P2 F9 180.0 . 2_757 ?
F10 P2 F8 89.2(2) . 2_757 ?
F10 P2 F8 90.8(2) 2_757 2_757 ?
F9 P2 F8 87.7(3) . 2_757 ?
F9 P2 F8 92.3(3) 2_757 2_757 ?
F10 P2 F8 90.8(2) . . ?
F10 P2 F8 89.2(2) 2_757 . ?
F9 P2 F8 92.3(3) . . ?
F9 P2 F8 87.7(3) 2_757 . ?
F8 P2 F8 180.0 2_757 . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C15 N2 C11 119.8(3) . . ?
C15 N2 Pd01 122.6(2) . . ?
C11 N2 Pd01 117.2(2) . . ?
N1 Pd03 N4 89.74(13) . . ?
N1 Pd03 N10 89.78(13) . . ?
N4 Pd03 N10 177.64(14) . . ?
N1 Pd03 N7 177.34(14) . . ?
N4 Pd03 N7 89.49(14) . . ?
N10 Pd03 N7 90.89(13) . . ?
F21 P3 F19 92.7(3) . . ?
F21 P3 F1 175.2(3) . . ?
F19 P3 F1 91.7(2) . . ?
F21 P3 F20 90.7(3) . . ?
F19 P3 F20 92.3(2) . . ?
F1 P3 F20 90.9(2) . . ?
F21 P3 F17 86.8(3) . . ?
F19 P3 F17 177.8(2) . . ?
F1 P3 F17 88.7(3) . . ?
F20 P3 F17 90.0(2) . . ?
F21 P3 F18 90.4(2) . . ?
F19 P3 F18 88.0(2) . . ?
F1 P3 F18 87.96(18) . . ?
F20 P3 F18 178.9(2) . . ?
F17 P3 F18 89.81(19) . . ?
C5 C3 C2 117.2(4) . . ?
C5 C3 C7 120.7(3) . . ?
C2 C3 C7 122.0(4) . . ?
C20 N3 C24 119.4(3) . . ?
C20 N3 Pd02 122.3(3) . . ?
C24 N3 Pd02 118.2(2) . . ?
C72 C4 C71 119.7(4) . . ?
C72 C4 H4 120.1 . . ?
C71 C4 H4 120.1 . . ?
C16 O4 C17 115.4(3) . . ?
F11 P4 F14 90.6(7) . . ?
F11 P4 F15 92.9(7) . . ?
F14 P4 F15 92.3(5) . . ?
F11 P4 F12 90.9(8) . . ?
F14 P4 F12 178.5(7) . . ?
F15 P4 F12 87.3(5) . . ?
F11 P4 F16 95.3(6) . . ?
F14 P4 F16 83.9(5) . . ?
F15 P4 F16 171.0(7) . . ?
F12 P4 F16 96.3(5) . . ?
F11 P4 F13 172.9(8) . . ?
F14 P4 F13 96.4(7) . . ?
F15 P4 F13 88.2(5) . . ?
F12 P4 F13 82.1(6) . . ?
F16 P4 F13 84.1(6) . . ?
C25 N4 C29 119.8(4) . . ?
C25 N4 Pd03 118.9(3) . . ?
C29 N4 Pd03 121.3(3) . . ?
C34 N5 C38 119.4(3) . . ?
C34 N5 Pd01 118.1(2) . . ?
C38 N5 Pd01 122.5(3) . . ?
N1 C5 C3 122.7(4) . . ?
N1 C5 H5 118.6 . . ?
C3 C5 H5 118.6 . . ?
N1 C6 C1 121.1(4) . . ?
N1 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C33 O6 C32 118.6(3) . . ?
C47 N6 C43 118.5(5) . . ?
C47 N6 Pd02 117.8(4) . . ?
C43 N6 Pd02 123.6(3) . . ?
C3 C7 C8 113.5(3) . . ?
C3 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C3 C7 H7AB 108.9 . . ?
C8 C7 H7AB 108.9 . . ?
H7A C7 H7AB 107.7 . . ?
C52 N7 C48 119.4(4) . . ?
C52 N7 Pd03 121.9(3) . . ?
C48 N7 Pd03 118.7(3) . . ?
C9 C8 C7 113.4(3) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8AB 108.9 . . ?
C7 C8 H8AB 108.9 . . ?
H8A C8 H8AB 107.7 . . ?
C61 N8 C57 119.6(3) . . ?
C61 N8 Pd01 121.1(3) . . ?
C57 N8 Pd01 119.3(3) . . ?
C39 O8 C40 115.9(4) . . ?
O1 C9 C8 107.5(3) . . ?
O1 C9 H9A 110.2 . . ?
C8 C9 H9A 110.2 . . ?
O1 C9 H9AB 110.2 . . ?
C8 C9 H9AB 110.2 . . ?
H9A C9 H9AB 108.5 . . ?
C66 N9 C70 119.5(4) . . ?
C66 N9 Pd02 120.2(3) . . ?
C70 N9 Pd02 120.3(3) . . ?
C74 N10 C71 119.6(3) . . ?
C74 N10 Pd03 121.5(2) . . ?
C71 N10 Pd03 118.8(3) . . ?
C56 O10 C55 118.5(4) . . ?
O2 C10 O1 125.2(3) . . ?
O2 C10 C12 123.0(3) . . ?
O1 C10 C12 111.8(3) . . ?
C79 N11 C83 119.6(3) . . ?
C79 N11 Pd01 117.6(2) . . ?
C83 N11 Pd01 122.6(2) . . ?
N2 C11 C12 121.6(3) . . ?
N2 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C92 N12 C88 119.7(3) . . ?
C92 N12 Pd02 121.2(3) . . ?
C88 N12 Pd02 119.1(3) . . ?
C62 O12 C63 114.8(4) . . ?
C11 C12 C13 119.0(3) . . ?
C11 C12 C10 122.6(3) . . ?
C13 C12 C10 118.4(3) . . ?
C12 C13 C14 119.3(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C78 O13 C77 115.0(3) . . ?
O21 N14 O22 121.6(3) . . ?
O21 N14 O20 120.0(4) . . ?
O22 N14 O20 118.4(3) . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 C16 118.3(3) . . ?
C15 C14 C16 122.3(3) . . ?
N2 C15 C14 121.1(3) . . ?
N2 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
O4 C17 C18 107.8(3) . . ?
O4 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O4 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
O3 C16 O4 124.5(4) . . ?
O3 C16 C14 122.8(4) . . ?
O4 C16 C14 112.7(3) . . ?
C84 O16 C85 115.0(3) . . ?
C21 C19 C18 115.8(3) . . ?
C21 C19 H19A 108.3 . . ?
C18 C19 H19A 108.3 . . ?
C21 C19 H19B 108.3 . . ?
C18 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C17 C18 C19 109.4(3) . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
N3 C20 C21 122.4(3) . . ?
N3 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C22 117.5(3) . . ?
C20 C21 C19 123.0(3) . . ?
C22 C21 C19 119.5(3) . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N3 C24 C23 121.4(3) . . ?
N3 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
N4 C25 C26 120.7(4) . . ?
N4 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C29 C28 C27 117.3(4) . . ?
C29 C28 C30 121.5(4) . . ?
C27 C28 C30 121.1(4) . . ?
C26 C27 C28 119.9(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
N4 C29 C28 122.2(4) . . ?
N4 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C28 C30 C31 112.4(4) . . ?
C28 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C28 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
O6 C32 C31 107.0(4) . . ?
O6 C32 H32A 110.3 . . ?
C31 C32 H32A 110.3 . . ?
O6 C32 H32B 110.3 . . ?
C31 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
C32 C31 C30 113.4(4) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
O5 C33 O6 124.9(4) . . ?
O5 C33 C35 122.8(4) . . ?
O6 C33 C35 112.2(3) . . ?
N5 C34 C35 122.3(3) . . ?
N5 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C36 118.8(3) . . ?
C34 C35 C33 117.7(3) . . ?
C36 C35 C33 123.5(3) . . ?
C35 C36 C37 118.8(4) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 C39 122.1(4) . . ?
C36 C37 C39 118.6(4) . . ?
O7 C39 O8 124.3(5) . . ?
O7 C39 C37 122.9(5) . . ?
O8 C39 C37 112.8(4) . . ?
N5 C38 C37 121.4(4) . . ?
N5 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
O8 C40 C41 108.6(4) . . ?
O8 C40 H40A 110.0 . . ?
C41 C40 H40A 110.0 . . ?
O8 C40 H40B 110.0 . . ?
C41 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
C42 C41 C40 110.9(5) . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.0 . . ?
C44 C42 C41 118.1(5) . . ?
C44 C42 H42A 107.8 . . ?
C41 C42 H42A 107.8 . . ?
C44 C42 H42B 107.8 . . ?
C41 C42 H42B 107.8 . . ?
H42A C42 H42B 107.1 . . ?
N6 C43 C44 121.8(5) . . ?
N6 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C45 C44 C43 117.5(5) . . ?
C45 C44 C42 120.3(6) . . ?
C43 C44 C42 122.0(5) . . ?
C44 C45 C46 121.1(6) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C47 118.6(6) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
N6 C47 C46 122.2(6) . . ?
N6 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
N7 C48 C49 121.1(5) . . ?
N7 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C50 C49 C48 119.8(5) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 120.1(5) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 116.5(5) . . ?
C52 C51 C53 122.1(5) . . ?
C50 C51 C53 121.4(4) . . ?
N7 C52 C51 123.1(4) . . ?
N7 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
C51 C53 C54 112.6(4) . . ?
C51 C53 H53A 109.1 . . ?
C54 C53 H53A 109.1 . . ?
C51 C53 H53B 109.1 . . ?
C54 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C55 C54 C53 113.7(4) . . ?
C55 C54 H54A 108.8 . . ?
C53 C54 H54A 108.8 . . ?
C55 C54 H54B 108.8 . . ?
C53 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
O10 C55 C54 108.1(4) . . ?
O10 C55 H55A 110.1 . . ?
C54 C55 H55A 110.1 . . ?
O10 C55 H55B 110.1 . . ?
C54 C55 H55B 110.1 . . ?
H55A C55 H55B 108.4 . . ?
O9 C56 O10 125.2(4) . . ?
O9 C56 C58 124.2(4) . . ?
O10 C56 C58 110.6(4) . . ?
N8 C57 C58 121.8(4) . . ?
N8 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
C59 C58 C57 118.7(4) . . ?
C59 C58 C56 122.5(4) . . ?
C57 C58 C56 118.8(4) . . ?
C58 C59 C60 119.6(4) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C61 C60 C59 119.2(4) . . ?
C61 C60 C62 123.2(4) . . ?
C59 C60 C62 117.6(4) . . ?
N8 C61 C60 121.1(4) . . ?
N8 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
O11 C62 O12 124.1(5) . . ?
O11 C62 C60 123.2(5) . . ?
O12 C62 C60 112.7(4) . . ?
O12 C63 C64 107.7(4) . . ?
O12 C63 H63A 110.2 . . ?
C64 C63 H63A 110.2 . . ?
O12 C63 H63B 110.2 . . ?
C64 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
C63 C64 C65 108.2(4) . . ?
C63 C64 H64A 110.1 . . ?
C65 C64 H64A 110.1 . . ?
C63 C64 H64B 110.1 . . ?
C65 C64 H64B 110.1 . . ?
H64A C64 H64B 108.4 . . ?
C67 C65 C64 116.1(5) . . ?
C67 C65 H65A 108.3 . . ?
C64 C65 H65A 108.3 . . ?
C67 C65 H65B 108.3 . . ?
C64 C65 H65B 108.3 . . ?
H65A C65 H65B 107.4 . . ?
N9 C66 C67 122.5(4) . . ?
N9 C66 H66 118.8 . . ?
C67 C66 H66 118.8 . . ?
C66 C67 C68 117.1(5) . . ?
C66 C67 C65 122.7(5) . . ?
C68 C67 C65 120.2(5) . . ?
C69 C68 C67 120.2(5) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C70 119.4(5) . . ?
C68 C69 H69 120.3 . . ?
C70 C69 H69 120.3 . . ?
N9 C70 C69 121.4(5) . . ?
N9 C70 H70 119.3 . . ?
C69 C70 H70 119.3 . . ?
N10 C71 C4 120.7(4) . . ?
N10 C71 H71 119.7 . . ?
C4 C71 H71 119.7 . . ?
C4 C72 C73 119.7(4) . . ?
C4 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C74 C73 C72 117.4(4) . . ?
C74 C73 C75 120.9(3) . . ?
C72 C73 C75 121.6(4) . . ?
N10 C74 C73 122.9(3) . . ?
N10 C74 H74 118.6 . . ?
C73 C74 H74 118.6 . . ?
C73 C75 C76 112.7(3) . . ?
C73 C75 H75A 109.0 . . ?
C76 C75 H75A 109.0 . . ?
C73 C75 H75B 109.0 . . ?
C76 C75 H75B 109.0 . . ?
H75A C75 H75B 107.8 . . ?
C77 C76 C75 113.7(3) . . ?
C77 C76 H76A 108.8 . . ?
C75 C76 H76A 108.8 . . ?
C77 C76 H76B 108.8 . . ?
C75 C76 H76B 108.8 . . ?
H76A C76 H76B 107.7 . . ?
O13 C77 C76 108.1(3) . . ?
O13 C77 H77A 110.1 . . ?
C76 C77 H77A 110.1 . . ?
O13 C77 H77B 110.1 . . ?
C76 C77 H77B 110.1 . . ?
H77A C77 H77B 108.4 . . ?
O14 C78 O13 125.0(3) . . ?
O14 C78 C80 122.0(4) . . ?
O13 C78 C80 112.9(3) . . ?
N11 C79 C80 121.5(3) . . ?
N11 C79 H79 119.2 . . ?
C80 C79 H79 119.2 . . ?
C79 C80 C81 119.3(3) . . ?
C79 C80 C78 122.4(3) . . ?
C81 C80 C78 118.3(3) . . ?
C80 C81 C82 118.9(4) . . ?
C80 C81 H81 120.6 . . ?
C82 C81 H81 120.6 . . ?
C83 C82 C81 119.3(4) . . ?
C83 C82 C84 123.3(3) . . ?
C81 C82 C84 117.4(3) . . ?
N11 C83 C82 121.3(3) . . ?
N11 C83 H83 119.3 . . ?
C82 C83 H83 119.3 . . ?
O15 C84 O16 124.1(4) . . ?
O15 C84 C82 122.9(4) . . ?
O16 C84 C82 112.9(3) . . ?
O16 C85 C86 108.4(3) . . ?
O16 C85 H85A 110.0 . . ?
C86 C85 H85A 110.0 . . ?
O16 C85 H85B 110.0 . . ?
C86 C85 H85B 110.0 . . ?
H85A C85 H85B 108.4 . . ?
C85 C86 C87 109.0(3) . . ?
C85 C86 H86A 109.9 . . ?
C87 C86 H86A 109.9 . . ?
C85 C86 H86B 109.9 . . ?
C87 C86 H86B 109.9 . . ?
H86A C86 H86B 108.3 . . ?
C89 C87 C86 115.8(3) . . ?
C89 C87 H87A 108.3 . . ?
C86 C87 H87A 108.3 . . ?
C89 C87 H87B 108.3 . . ?
C86 C87 H87B 108.3 . . ?
H87A C87 H87B 107.4 . . ?
N12 C88 C89 122.2(4) . . ?
N12 C88 H88 118.9 . . ?
C89 C88 H88 118.9 . . ?
C88 C89 C90 117.9(4) . . ?
C88 C89 C87 122.1(4) . . ?
C90 C89 C87 119.9(4) . . ?
C91 C90 C89 119.5(4) . . ?
C91 C90 H90 120.3 . . ?
C89 C90 H90 120.3 . . ?
C90 C91 C92 119.6(4) . . ?
C90 C91 H91 120.2 . . ?
C92 C91 H91 120.2 . . ?
N12 C92 C91 121.1(4) . . ?
N12 C92 H92 119.5 . . ?
C91 C92 H92 119.5 . . ?
F23 P5 F26 102.9(10) . . ?
F23 P5 F25 88.1(10) . . ?
F26 P5 F25 96.4(8) . . ?
F23 P5 F24 93.3(9) . . ?
F26 P5 F24 163.4(12) . . ?
F25 P5 F24 88.2(6) . . ?
F23 P5 F27 103.8(10) . . ?
F26 P5 F27 88.2(7) . . ?
F25 P5 F27 166.0(11) . . ?
F24 P5 F27 83.9(7) . . ?
F23 P5 F22 170.5(11) . . ?
F26 P5 F22 86.6(10) . . ?
F25 P5 F22 92.0(9) . . ?
F24 P5 F22 77.2(7) . . ?
F27 P5 F22 75.1(10) . . ?
F2A P1A F3A 101.6(10) . . ?
F2A P1A F6A 85.0(8) . . ?
F3A P1A F6A 91.3(9) . . ?
F2A P1A F4A 170.1(11) . . ?
F3A P1A F4A 86.7(10) . . ?
F6A P1A F4A 89.4(9) . . ?
F2A P1A F5A 98.3(10) . . ?
F3A P1A F5A 105.2(9) . . ?
F6A P1A F5A 162.1(10) . . ?
F4A P1A F5A 84.6(8) . . ?
F2A P1A F1A 80.0(8) . . ?
F3A P1A F1A 174.7(11) . . ?
F6A P1A F1A 83.8(8) . . ?
F4A P1A F1A 91.3(8) . . ?
F5A P1A F1A 79.5(7) . . ?

_refine_diff_density_max         1.083
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.095





_vrf_PLAT029_NO3_PF65            
; 
RESPONSE: Caused by data problems collected by synchrotron. 
;




_vrf_PLAT306_NO3_PF65            
; 
RESPONSE: Caused by highly disordered H atom. 
;

































####################################################################### 
# 
# 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_sg12merge_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1991135'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-09 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            'C96 H104 F24 N14 O24 P4 Pd3 S2'
_chemical_formula_weight         2801.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0052 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0092 0.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0147 0.0087 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0892 0.0801 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.2241 0.8719 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1091 0.1048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.814(3)
_cell_length_b                   16.319(3)
_cell_length_c                   18.370(4)
_cell_angle_alpha                68.07(3)
_cell_angle_beta                 88.03(3)
_cell_angle_gamma                71.71(3)
_cell_volume                     3631.2(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    98504
_cell_measurement_theta_min      0.372
_cell_measurement_theta_max      33.425

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.412
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.650
_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            45361
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.301
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        22.955
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             22804
_reflns_number_gt                20100
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    'Mercury 3.10'
_computing_publication_material  CIFTAB
_refine_special_details          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)+(0.0995P)²+2.1086P] 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         22804
_refine_ls_number_parameters     820
_refine_ls_number_restraints     909
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1730
_refine_ls_wR_factor_gt          0.1708
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd01 Pd 0.500000 0.500000 0.500000 0.01879(6) Uani 1 2 d S . P . .
O1 O 0.66107(16) 0.78750(15) 0.42331(14) 0.0428(5) Uani 1 1 d . U . . .
C1 C 0.7992(2) 0.97579(19) 0.16994(17) 0.0355(5) Uani 1 1 d . U . . .
H1 H 0.857399 0.961201 0.142295 0.043 Uiso 1 1 calc R U . . .
N1 N 0.75076(16) 0.91226(14) 0.20162(12) 0.0268(4) Uani 1 1 d . U . . .
Pd02 Pd 0.19366(2) 0.21148(2) 0.81116(2) 0.02318(6) Uani 1 1 d . . . . .
O2 O 0.55607(16) 0.89774(14) 0.46156(13) 0.0386(4) Uani 1 1 d . U . . .
C2 C 0.7664(3) 1.0612(2) 0.1767(2) 0.0446(7) Uani 1 1 d . U . . .
H2 H 0.801277 1.105221 0.153843 0.054 Uiso 1 1 calc R U . . .
N2 N 0.46478(15) 0.63055(12) 0.49861(11) 0.0227(3) Uani 1 1 d . U . . .
O3 O 0.2547(2) 0.84563(17) 0.60296(19) 0.0590(7) Uani 1 1 d . U . . .
C3 C 0.6819(3) 1.0822(2) 0.2173(2) 0.0424(6) Uani 1 1 d . U . . .
H3 H 0.658640 1.140794 0.222562 0.051 Uiso 1 1 calc R U . . .
N3 N 0.13570(15) 0.33381(13) 0.82582(12) 0.0257(4) Uani 1 1 d . U . . .
N4 N 0.71584(15) 0.84198(13) 0.08635(11) 0.0253(3) Uani 1 1 d . U . . .
O4 O 0.22728(14) 0.71142(12) 0.62001(12) 0.0330(4) Uani 1 1 d . U . . .
C4 C 0.6307(2) 1.01720(18) 0.25045(16) 0.0320(5) Uani 1 1 d . U . . .
O5 O 0.58991(18) 0.6392(2) 0.19008(13) 0.0609(8) Uani 1 1 d . U . . .
N5 N 0.43661(14) 0.54345(12) 0.38805(10) 0.0213(3) Uani 1 1 d . U . . .
C5 C 0.66845(18) 0.93284(17) 0.24088(14) 0.0280(4) Uani 1 1 d . U . . .
H5 H 0.634820 0.887659 0.262975 0.034 Uiso 1 1 calc R U . . .
O6 O 0.44959(15) 0.67182(15) 0.11309(10) 0.0384(4) Uani 1 1 d . U . . .
N6 N 0.09936(15) 0.26431(13) 0.71143(11) 0.0251(3) Uani 1 1 d . U . . .
C6 C 0.5379(2) 1.0393(2) 0.29383(19) 0.0398(6) Uani 1 1 d . U . . .
H6A H 0.506243 0.989605 0.305523 0.048 Uiso 1 1 calc R U . . .
H6AB H 0.487210 1.098779 0.259152 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5617(2) 1.0477(2) 0.37135(19) 0.0412(6) Uani 1 1 d . U . . .
H7A H 0.601258 1.091550 0.360532 0.049 Uiso 1 1 calc R U . . .
H7AB H 0.496427 1.075000 0.390563 0.049 Uiso 1 1 calc R U . . .
O8 O 0.1700(2) 0.5464(2) 0.22926(12) 0.0591(7) Uani 1 1 d . U . . .
C8 C 0.6212(2) 0.9566(2) 0.43552(19) 0.0419(6) Uani 1 1 d . U . . .
H8A H 0.683064 0.924722 0.415393 0.050 Uiso 1 1 calc R U . . .
H8AB H 0.643329 0.968275 0.480385 0.050 Uiso 1 1 calc R U . . .
C9 C 0.58606(19) 0.81630(17) 0.45254(14) 0.0292(4) Uani 1 1 d . U . . .
O9 O 0.20300(14) 0.45294(15) 0.35791(10) 0.0351(4) Uani 1 1 d . U . . .
C10 C 0.52775(17) 0.68154(15) 0.47282(12) 0.0236(4) Uani 1 1 d . U . . .
H10 H 0.584751 0.660403 0.446414 0.028 Uiso 1 1 calc R U . . .
C11 C 0.51166(18) 0.76418(15) 0.48377(13) 0.0256(4) Uani 1 1 d . U . . .
C13 C 0.36419(18) 0.74216(16) 0.54874(14) 0.0270(4) Uani 1 1 d . U . . .
C12 C 0.42864(19) 0.79560(16) 0.52234(14) 0.0277(4) Uani 1 1 d . U . . .
H12 H 0.416243 0.852061 0.530464 0.033 Uiso 1 1 calc R U . . .
C14 C 0.38296(17) 0.66077(16) 0.53554(13) 0.0251(4) Uani 1 1 d . U . . .
H14 H 0.337585 0.625429 0.552731 0.030 Uiso 1 1 calc R U . . .
C16 C 0.1390(2) 0.73542(18) 0.66314(19) 0.0390(6) Uani 1 1 d . U . . .
H16A H 0.083436 0.789800 0.627313 0.047 Uiso 1 1 calc R U . . .
H16B H 0.158434 0.751497 0.706173 0.047 Uiso 1 1 calc R U . . .
C15 C 0.2764(2) 0.77334(17) 0.59330(16) 0.0330(5) Uani 1 1 d . U . . .
C19 C 0.13716(19) 0.48809(17) 0.80030(15) 0.0303(4) Uani 1 1 d . U . . .
C18 C 0.1806(2) 0.56632(18) 0.75962(17) 0.0343(5) Uani 1 1 d . U . . .
H18A H 0.242194 0.542883 0.734661 0.041 Uiso 1 1 calc R U . . .
H18B H 0.201986 0.586219 0.799439 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1033(2) 0.65074(18) 0.69669(17) 0.0352(5) Uani 1 1 d . U . . .
H17A H 0.089783 0.632798 0.653158 0.042 Uiso 1 1 calc R U . . .
H17B H 0.038039 0.667935 0.720008 0.042 Uiso 1 1 calc R U . . .
P1B P 0.37009(7) 0.85283(5) 0.26846(4) 0.04402(18) Uani 1 1 d . U . . .
F1B F 0.3847(3) 0.88849(19) 0.33614(15) 0.0860(9) Uani 1 1 d . U . . .
N1A N 0.23770(17) 0.47879(17) 0.58986(13) 0.0321(4) Uani 1 1 d . U . . .
O1A O 0.30011(15) 0.40257(17) 0.63402(13) 0.0418(4) Uani 1 1 d . U . . .
C20 C 0.17291(17) 0.40476(16) 0.78976(13) 0.0262(4) Uani 1 1 d . U . . .
H20 H 0.225617 0.396996 0.755910 0.031 Uiso 1 1 calc R U . . .
S1D S 0.07379(5) 0.88772(5) 0.06136(4) 0.03404(13) Uani 1 1 d . U . . .
O1D O -0.02056(14) 0.86433(14) 0.09060(12) 0.0369(4) Uani 1 1 d . U . . .
C1D C 0.1013(3) 0.9467(3) 0.1184(3) 0.0622(10) Uani 1 1 d . U . . .
H1DA H 0.168322 0.954907 0.107633 0.093 Uiso 1 1 calc R U . . .
H1DB H 0.102063 0.909672 0.174508 0.093 Uiso 1 1 calc R U . . .
H1DC H 0.048498 1.007992 0.104255 0.093 Uiso 1 1 calc R U . . .
C22 C 0.0209(2) 0.4249(2) 0.8861(2) 0.0441(7) Uani 1 1 d . U . . .
H22 H -0.032784 0.431169 0.919393 0.053 Uiso 1 1 calc R U . . .
C21 C 0.0609(2) 0.34322(19) 0.87340(17) 0.0339(5) Uani 1 1 d . U . . .
H21 H 0.035082 0.292975 0.898698 0.041 Uiso 1 1 calc R U . . .
C23 C 0.0592(2) 0.4980(2) 0.85014(19) 0.0421(6) Uani 1 1 d . U . . .
H23 H 0.032731 0.554228 0.859231 0.051 Uiso 1 1 calc R U . . .
C25 C 0.7002(2) 0.9094(2) -0.05372(15) 0.0359(5) Uani 1 1 d . U . . .
H25 H 0.729738 0.932742 -0.101406 0.043 Uiso 1 1 calc R U . . .
C24 C 0.75696(19) 0.87439(18) 0.01840(14) 0.0303(4) Uani 1 1 d . U . . .
H24 H 0.826051 0.873278 0.019834 0.036 Uiso 1 1 calc R U . . .
C28 C 0.61852(18) 0.84251(16) 0.08494(13) 0.0270(4) Uani 1 1 d . U . . .
H28 H 0.590687 0.819474 0.133537 0.032 Uiso 1 1 calc R U . . .
C27 C 0.55697(18) 0.87549(17) 0.01508(14) 0.0297(4) Uani 1 1 d . U . . .
C26 C 0.5998(2) 0.90986(19) -0.05528(14) 0.0348(5) Uani 1 1 d . U . . .
H26 H 0.560054 0.933611 -0.104304 0.042 Uiso 1 1 calc R U . . .
C29 C 0.4496(2) 0.8713(2) 0.01467(16) 0.0370(5) Uani 1 1 d . U . . .
H29A H 0.402720 0.932770 -0.020571 0.044 Uiso 1 1 calc R U . . .
H29B H 0.427440 0.858324 0.068511 0.044 Uiso 1 1 calc R U . . .
O2A O 0.2669(2) 0.53038(19) 0.52931(13) 0.0524(6) Uani 1 1 d . U . . .
F2B F 0.4808(2) 0.77732(18) 0.29521(17) 0.0774(8) Uani 1 1 d . U . . .
C30 C 0.4421(2) 0.7957(2) -0.01317(14) 0.0370(6) Uani 1 1 d . U . . .
H30A H 0.369114 0.800871 -0.018664 0.044 Uiso 1 1 calc R U . . .
H30B H 0.467572 0.807380 -0.065916 0.044 Uiso 1 1 calc R U . . .
C2D C 0.1784(3) 0.7812(3) 0.1036(2) 0.0549(8) Uani 1 1 d . U . . .
H2DA H 0.242923 0.793027 0.088486 0.082 Uiso 1 1 calc R U . . .
H2DB H 0.170378 0.735066 0.084204 0.082 Uiso 1 1 calc R U . . .
H2DC H 0.179048 0.757181 0.161125 0.082 Uiso 1 1 calc R U . . .
C31 C 0.5018(2) 0.6972(2) 0.04176(15) 0.0376(5) Uani 1 1 d . U . . .
H31A H 0.506492 0.653193 0.015475 0.045 Uiso 1 1 calc R U . . .
H31B H 0.572077 0.693626 0.055374 0.045 Uiso 1 1 calc R U . . .
C32 C 0.50441(19) 0.63898(18) 0.18174(14) 0.0312(5) Uani 1 1 d . U . . .
C33 C 0.48388(17) 0.58072(15) 0.32485(13) 0.0244(4) Uani 1 1 d . U . . .
H33 H 0.544601 0.593319 0.332388 0.029 Uiso 1 1 calc R U . . .
C34 C 0.44572(17) 0.60114(16) 0.24881(12) 0.0253(4) Uani 1 1 d . U . . .
C35 C 0.35784(18) 0.58176(17) 0.23746(13) 0.0274(4) Uani 1 1 d . U . . .
H35 H 0.330215 0.595851 0.185906 0.033 Uiso 1 1 calc R U . . .
C36 C 0.31113(17) 0.54119(17) 0.30336(13) 0.0267(4) Uani 1 1 d . U . . .
C37 C 0.35169(17) 0.52358(16) 0.37740(13) 0.0248(4) Uani 1 1 d . U . . .
H37 H 0.318897 0.496701 0.422127 0.030 Uiso 1 1 calc R U . . .
C38 C 0.2198(2) 0.5148(2) 0.29180(14) 0.0342(5) Uani 1 1 d . U . . .
C39 C 0.1172(2) 0.4204(3) 0.35269(15) 0.0432(7) Uani 1 1 d . U . . .
H39A H 0.127449 0.390573 0.313696 0.052 Uiso 1 1 calc R U . . .
H39B H 0.052256 0.473399 0.336272 0.052 Uiso 1 1 calc R U . . .
C40 C 0.1138(2) 0.3502(2) 0.43427(15) 0.0339(5) Uani 1 1 d . U . . .
H40A H 0.177448 0.295883 0.448698 0.041 Uiso 1 1 calc R U . . .
H40B H 0.055219 0.327589 0.434059 0.041 Uiso 1 1 calc R U . . .
F3B F 0.3267(3) 0.7779(2) 0.32761(19) 0.0938(10) Uani 1 1 d . U . . .
O3A O 0.14709(15) 0.50280(15) 0.60445(12) 0.0359(4) Uani 1 1 d . U . . .
C41 C 0.1029(3) 0.39490(19) 0.49467(15) 0.0372(5) Uani 1 1 d . U . . .
H41A H 0.170160 0.399532 0.505950 0.045 Uiso 1 1 calc R U . . .
H41B H 0.054232 0.459260 0.471081 0.045 Uiso 1 1 calc R U . . .
C42 C 0.13068(18) 0.30358(16) 0.64072(13) 0.0269(4) Uani 1 1 d . U . . .
H42 H 0.199457 0.303640 0.637958 0.032 Uiso 1 1 calc R U . . .
C43 C 0.0666(2) 0.34404(17) 0.57160(13) 0.0293(4) Uani 1 1 d . U . . .
C44 C -0.0332(2) 0.3411(2) 0.57678(15) 0.0360(5) Uani 1 1 d . U . . .
H44 H -0.078953 0.367128 0.530472 0.043 Uiso 1 1 calc R U . . .
C45 C -0.0654(2) 0.2999(2) 0.64977(17) 0.0405(6) Uani 1 1 d . U . . .
H45 H -0.133229 0.297454 0.654034 0.049 Uiso 1 1 calc R U . . .
C46 C 0.00285(19) 0.2623(2) 0.71645(14) 0.0337(5) Uani 1 1 d . U . . .
H46 H -0.019062 0.234565 0.766673 0.040 Uiso 1 1 calc R U . . .
F4B F 0.3571(2) 0.81996(19) 0.19921(15) 0.0708(7) Uani 1 1 d . U . . .
F5B F 0.2607(2) 0.93043(19) 0.24088(16) 0.0722(7) Uani 1 1 d . U . . .
F6B F 0.4207(2) 0.92632(19) 0.21064(18) 0.0853(9) Uani 1 1 d . U . . .
P1C P 0.0461(4) 0.7613(3) -0.1114(3) 0.0703(12) Uani 0.698(9) 1 d . U P A 1
F1C F 0.1433(6) 0.7521(6) -0.1601(4) 0.094(2) Uani 0.698(9) 1 d . U P A 1
F2C F -0.0665(6) 0.7955(7) -0.0819(6) 0.114(3) Uani 0.698(9) 1 d . U P A 1
F3C F 0.0009(7) 0.8652(4) -0.1795(5) 0.135(3) Uani 0.698(9) 1 d . U P A 1
F4C F 0.0977(6) 0.8027(7) -0.0675(4) 0.123(3) Uani 0.698(9) 1 d . U P A 1
F5C F 0.0823(8) 0.6639(7) -0.0491(6) 0.165(5) Uani 0.698(9) 1 d . U P A 1
F6C F -0.0115(7) 0.7264(5) -0.1625(6) 0.112(3) Uani 0.698(9) 1 d . U P A 1
P1D P 0.0403(4) 0.7653(5) -0.1153(4) 0.0383(14) Uani 0.302(9) 1 d . U P A 2
F1D F 0.1503(15) 0.7174(15) -0.1333(12) 0.130(6) Uani 0.302(9) 1 d . U P A 2
F2D F -0.0388(16) 0.7625(16) -0.0591(12) 0.110(5) Uani 0.302(9) 1 d . U P A 2
F3D F 0.065(2) 0.6546(13) -0.0818(13) 0.122(5) Uani 0.302(9) 1 d . U P A 2
F4D F 0.0891(12) 0.7330(14) -0.0221(9) 0.113(4) Uani 0.302(9) 1 d . U P A 2
F5D F 0.0441(15) 0.8559(10) -0.1259(15) 0.119(5) Uani 0.302(9) 1 d . U P A 2
F6D F -0.0053(16) 0.7686(17) -0.1901(9) 0.127(6) Uani 0.302(9) 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
Pd01 N2 2.0214(18) . ?
Pd01 N2 2.0214(18) 2_666 ?
Pd01 N5 2.0356(19) . ?
Pd01 N5 2.0356(19) 2_666 ?
O1 C9 1.195(3) . ?
C1 N1 1.349(3) . ?
C1 C2 1.376(4) . ?
C1 H1 0.9500 . ?
N1 C5 1.346(3) . ?
N1 Pd02 2.023(2) 2_666 ?
Pd02 N6 2.019(2) . ?
Pd02 N3 2.020(2) . ?
Pd02 N4 2.029(2) 2_666 ?
O2 C9 1.334(3) . ?
O2 C8 1.460(3) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
N2 C10 1.343(3) . ?
N2 C14 1.352(3) . ?
O3 C15 1.202(3) . ?
C3 C4 1.398(4) . ?
C3 H3 0.9500 . ?
N3 C21 1.340(3) . ?
N3 C20 1.349(3) . ?
N4 C28 1.343(3) . ?
N4 C24 1.344(3) . ?
O4 C15 1.326(3) . ?
O4 C16 1.461(3) . ?
C4 C5 1.386(3) . ?
C4 C6 1.504(4) . ?
O5 C32 1.197(3) . ?
N5 C33 1.347(3) . ?
N5 C37 1.350(3) . ?
C5 H5 0.9500 . ?
O6 C32 1.326(3) . ?
O6 C31 1.458(3) . ?
N6 C42 1.341(3) . ?
N6 C46 1.343(3) . ?
C6 C7 1.537(4) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.506(5) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
O8 C38 1.203(3) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C11 1.501(3) . ?
O9 C38 1.327(3) . ?
O9 C39 1.462(3) . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(3) . ?
C13 C14 1.382(3) . ?
C13 C12 1.389(3) . ?
C13 C15 1.502(3) . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.517(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C19 C20 1.378(3) . ?
C19 C23 1.400(4) . ?
C19 C18 1.512(3) . ?
C18 C17 1.532(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
P1B F3B 1.568(3) . ?
P1B F2B 1.585(3) . ?
P1B F5B 1.586(3) . ?
P1B F4B 1.589(2) . ?
P1B F1B 1.599(3) . ?
P1B F6B 1.605(3) . ?
N1A O3A 1.241(3) . ?
N1A O1A 1.253(3) . ?
N1A O2A 1.262(3) . ?
C20 H20 0.9500 . ?
S1D O1D 1.4979(19) . ?
S1D C1D 1.782(4) . ?
S1D C2D 1.790(4) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C22 C21 1.378(4) . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C25 C24 1.386(4) . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C28 C27 1.390(3) . ?
C28 H28 0.9500 . ?
C27 C26 1.396(3) . ?
C27 C29 1.506(3) . ?
C26 H26 0.9500 . ?
C29 C30 1.533(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.516(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.495(3) . ?
C33 C34 1.390(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(3) . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(3) . ?
C36 C38 1.500(3) . ?
C37 H37 0.9500 . ?
C39 C40 1.519(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.520(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C43 1.508(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.384(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(4) . ?
C44 C45 1.386(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
P1C F5C 1.506(9) . ?
P1C F4C 1.536(6) . ?
P1C F1C 1.585(8) . ?
P1C F6C 1.605(8) . ?
P1C F3C 1.623(8) . ?
P1C F2C 1.627(8) . ?
P1D F5D 1.436(15) . ?
P1D F2D 1.476(19) . ?
P1D F6D 1.506(17) . ?
P1D F1D 1.563(18) . ?
P1D F3D 1.598(19) . ?
P1D F4D 1.687(14) . ?
F2D F4D 1.77(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd01 N2 180.0 . 2_666 ?
N2 Pd01 N5 94.36(8) . . ?
N2 Pd01 N5 85.65(8) 2_666 . ?
N2 Pd01 N5 85.65(8) . 2_666 ?
N2 Pd01 N5 94.35(8) 2_666 2_666 ?
N5 Pd01 N5 180.0 . 2_666 ?
N1 C1 C2 121.6(3) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C5 N1 C1 119.2(2) . . ?
C5 N1 Pd02 122.54(16) . 2_666 ?
C1 N1 Pd02 118.22(17) . 2_666 ?
N6 Pd02 N3 90.04(9) . . ?
N6 Pd02 N1 90.13(9) . 2_666 ?
N3 Pd02 N1 178.56(7) . 2_666 ?
N6 Pd02 N4 177.98(7) . 2_666 ?
N3 Pd02 N4 89.41(9) . 2_666 ?
N1 Pd02 N4 90.37(9) 2_666 2_666 ?
C9 O2 C8 117.8(2) . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C10 N2 C14 119.42(19) . . ?
C10 N2 Pd01 121.98(15) . . ?
C14 N2 Pd01 117.85(15) . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C21 N3 C20 120.0(2) . . ?
C21 N3 Pd02 119.11(16) . . ?
C20 N3 Pd02 120.85(16) . . ?
C28 N4 C24 119.9(2) . . ?
C28 N4 Pd02 121.88(15) . 2_666 ?
C24 N4 Pd02 118.16(16) . 2_666 ?
C15 O4 C16 116.26(19) . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 C6 122.0(2) . . ?
C3 C4 C6 120.8(2) . . ?
C33 N5 C37 119.24(19) . . ?
C33 N5 Pd01 121.67(15) . . ?
C37 N5 Pd01 118.57(14) . . ?
N1 C5 C4 122.8(2) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C32 O6 C31 117.7(2) . . ?
C42 N6 C46 119.7(2) . . ?
C42 N6 Pd02 121.09(16) . . ?
C46 N6 Pd02 119.24(16) . . ?
C4 C6 C7 113.5(2) . . ?
C4 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C4 C6 H6AB 108.9 . . ?
C7 C6 H6AB 108.9 . . ?
H6A C6 H6AB 107.7 . . ?
C8 C7 C6 114.2(2) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7AB 108.7 . . ?
C6 C7 H7AB 108.7 . . ?
H7A C7 H7AB 107.6 . . ?
O2 C8 C7 109.0(2) . . ?
O2 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
O2 C8 H8AB 109.9 . . ?
C7 C8 H8AB 109.9 . . ?
H8A C8 H8AB 108.3 . . ?
O1 C9 O2 125.8(2) . . ?
O1 C9 C11 123.5(2) . . ?
O2 C9 C11 110.8(2) . . ?
C38 O9 C39 116.2(2) . . ?
N2 C10 C11 121.7(2) . . ?
N2 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 119.6(2) . . ?
C10 C11 C9 117.7(2) . . ?
C12 C11 C9 122.7(2) . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 C15 121.2(2) . . ?
C12 C13 C15 118.7(2) . . ?
C11 C12 C13 118.1(2) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
N2 C14 C13 121.2(2) . . ?
N2 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
O4 C16 C17 107.3(2) . . ?
O4 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
O4 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
O3 C15 O4 125.2(2) . . ?
O3 C15 C13 123.3(2) . . ?
O4 C15 C13 111.5(2) . . ?
C20 C19 C23 117.8(2) . . ?
C20 C19 C18 121.3(2) . . ?
C23 C19 C18 120.9(2) . . ?
C19 C18 C17 112.4(2) . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C16 C17 C18 113.6(2) . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
F3B P1B F2B 87.87(19) . . ?
F3B P1B F5B 93.53(19) . . ?
F2B P1B F5B 178.51(17) . . ?
F3B P1B F4B 91.50(18) . . ?
F2B P1B F4B 90.23(16) . . ?
F5B P1B F4B 90.26(15) . . ?
F3B P1B F1B 90.41(19) . . ?
F2B P1B F1B 89.85(17) . . ?
F5B P1B F1B 89.62(15) . . ?
F4B P1B F1B 178.09(18) . . ?
F3B P1B F6B 176.80(19) . . ?
F2B P1B F6B 89.14(17) . . ?
F5B P1B F6B 89.45(17) . . ?
F4B P1B F6B 89.65(17) . . ?
F1B P1B F6B 88.44(18) . . ?
O3A N1A O1A 120.4(2) . . ?
O3A N1A O2A 120.0(3) . . ?
O1A N1A O2A 119.6(2) . . ?
N3 C20 C19 122.3(2) . . ?
N3 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
O1D S1D C1D 105.98(18) . . ?
O1D S1D C2D 105.85(15) . . ?
C1D S1D C2D 97.6(2) . . ?
S1D C1D H1DA 109.5 . . ?
S1D C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
S1D C1D H1DC 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
N3 C21 C22 120.8(2) . . ?
N3 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C22 C23 C19 119.3(3) . . ?
C22 C23 H23 120.4 . . ?
C19 C23 H23 120.4 . . ?
C24 C25 C26 119.1(2) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N4 C24 C25 121.1(2) . . ?
N4 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
N4 C28 C27 122.5(2) . . ?
N4 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C28 C27 C26 117.3(2) . . ?
C28 C27 C29 121.7(2) . . ?
C26 C27 C29 121.0(2) . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C27 C29 C30 111.9(2) . . ?
C27 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C27 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 113.8(2) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
S1D C2D H2DA 109.5 . . ?
S1D C2D H2DB 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
S1D C2D H2DC 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
O6 C31 C30 109.0(2) . . ?
O6 C31 H31A 109.9 . . ?
C30 C31 H31A 109.9 . . ?
O6 C31 H31B 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O5 C32 O6 125.2(2) . . ?
O5 C32 C34 123.5(2) . . ?
O6 C32 C34 111.3(2) . . ?
N5 C33 C34 121.4(2) . . ?
N5 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C35 C34 C33 119.60(19) . . ?
C35 C34 C32 121.9(2) . . ?
C33 C34 C32 118.4(2) . . ?
C34 C35 C36 118.4(2) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C37 C36 C35 119.4(2) . . ?
C37 C36 C38 121.9(2) . . ?
C35 C36 C38 118.7(2) . . ?
N5 C37 C36 121.87(19) . . ?
N5 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
O8 C38 O9 125.5(2) . . ?
O8 C38 C36 122.8(2) . . ?
O9 C38 C36 111.7(2) . . ?
O9 C39 C40 106.6(2) . . ?
O9 C39 H39A 110.4 . . ?
C40 C39 H39A 110.4 . . ?
O9 C39 H39B 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
C39 C40 C41 110.3(2) . . ?
C39 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C43 C41 C40 115.2(2) . . ?
C43 C41 H41A 108.5 . . ?
C40 C41 H41A 108.5 . . ?
C43 C41 H41B 108.5 . . ?
C40 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
N6 C42 C43 122.5(2) . . ?
N6 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
C42 C43 C44 117.8(2) . . ?
C42 C43 C41 120.2(2) . . ?
C44 C43 C41 121.9(2) . . ?
C45 C44 C43 119.7(2) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 119.0(2) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
N6 C46 C45 121.3(2) . . ?
N6 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
F5C P1C F4C 94.8(6) . . ?
F5C P1C F1C 97.3(7) . . ?
F4C P1C F1C 86.9(4) . . ?
F5C P1C F6C 89.8(6) . . ?
F4C P1C F6C 175.4(6) . . ?
F1C P1C F6C 92.8(5) . . ?
F5C P1C F3C 176.6(6) . . ?
F4C P1C F3C 88.1(5) . . ?
F1C P1C F3C 84.8(5) . . ?
F6C P1C F3C 87.3(5) . . ?
F5C P1C F2C 97.4(6) . . ?
F4C P1C F2C 95.2(5) . . ?
F1C P1C F2C 165.0(6) . . ?
F6C P1C F2C 83.9(6) . . ?
F3C P1C F2C 80.4(5) . . ?
F5D P1D F2D 96.8(13) . . ?
F5D P1D F6D 110.0(15) . . ?
F2D P1D F6D 107.5(15) . . ?
F5D P1D F1D 101.7(12) . . ?
F2D P1D F1D 147.7(13) . . ?
F6D P1D F1D 90.8(12) . . ?
F5D P1D F3D 161.3(14) . . ?
F2D P1D F3D 84.2(13) . . ?
F6D P1D F3D 87.3(11) . . ?
F1D P1D F3D 70.0(13) . . ?
F5D P1D F4D 85.0(12) . . ?
F2D P1D F4D 67.5(12) . . ?
F6D P1D F4D 164.9(13) . . ?
F1D P1D F4D 87.8(10) . . ?
F3D P1D F4D 78.1(9) . . ?
P1D F2D F4D 62.0(10) . . ?
P1D F4D F2D 50.5(8) . . ?

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
C2 C1 N1 C5 -0.1(4) . . . . ?
C2 C1 N1 Pd02 -179.5(2) . . . 2_666 ?
N1 C1 C2 C3 0.3(5) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C2 C3 C4 C6 -179.2(3) . . . . ?
C1 N1 C5 C4 0.0(4) . . . . ?
Pd02 N1 C5 C4 179.36(19) 2_666 . . . ?
C3 C4 C5 N1 0.0(4) . . . . ?
C6 C4 C5 N1 179.4(3) . . . . ?
C5 C4 C6 C7 113.3(3) . . . . ?
C3 C4 C6 C7 -67.4(4) . . . . ?
C4 C6 C7 C8 -70.2(3) . . . . ?
C9 O2 C8 C7 118.4(3) . . . . ?
C6 C7 C8 O2 -68.5(3) . . . . ?
C8 O2 C9 O1 -1.7(4) . . . . ?
C8 O2 C9 C11 178.8(2) . . . . ?
C14 N2 C10 C11 0.6(3) . . . . ?
Pd01 N2 C10 C11 -169.29(17) . . . . ?
N2 C10 C11 C12 0.0(3) . . . . ?
N2 C10 C11 C9 -179.8(2) . . . . ?
O1 C9 C11 C10 -4.7(4) . . . . ?
O2 C9 C11 C10 174.8(2) . . . . ?
O1 C9 C11 C12 175.5(3) . . . . ?
O2 C9 C11 C12 -5.0(3) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C9 C11 C12 C13 179.8(2) . . . . ?
C14 C13 C12 C11 -0.7(4) . . . . ?
C15 C13 C12 C11 177.7(2) . . . . ?
C10 N2 C14 C13 -1.4(3) . . . . ?
Pd01 N2 C14 C13 168.96(18) . . . . ?
C12 C13 C14 N2 1.4(4) . . . . ?
C15 C13 C14 N2 -176.9(2) . . . . ?
C15 O4 C16 C17 -173.0(2) . . . . ?
C16 O4 C15 O3 1.2(5) . . . . ?
C16 O4 C15 C13 -178.9(2) . . . . ?
C14 C13 C15 O3 -176.5(3) . . . . ?
C12 C13 C15 O3 5.1(4) . . . . ?
C14 C13 C15 O4 3.6(4) . . . . ?
C12 C13 C15 O4 -174.8(2) . . . . ?
C20 C19 C18 C17 111.7(3) . . . . ?
C23 C19 C18 C17 -68.5(3) . . . . ?
O4 C16 C17 C18 66.2(3) . . . . ?
C19 C18 C17 C16 171.7(2) . . . . ?
C21 N3 C20 C19 0.5(4) . . . . ?
Pd02 N3 C20 C19 -178.08(18) . . . . ?
C23 C19 C20 N3 -0.3(4) . . . . ?
C18 C19 C20 N3 179.6(2) . . . . ?
C20 N3 C21 C22 0.1(4) . . . . ?
Pd02 N3 C21 C22 178.7(2) . . . . ?
C23 C22 C21 N3 -0.8(5) . . . . ?
C21 C22 C23 C19 1.0(5) . . . . ?
C20 C19 C23 C22 -0.4(5) . . . . ?
C18 C19 C23 C22 179.7(3) . . . . ?
C28 N4 C24 C25 0.6(4) . . . . ?
Pd02 N4 C24 C25 178.2(2) 2_666 . . . ?
C26 C25 C24 N4 -0.7(4) . . . . ?
C24 N4 C28 C27 0.1(4) . . . . ?
Pd02 N4 C28 C27 -177.37(18) 2_666 . . . ?
N4 C28 C27 C26 -0.7(4) . . . . ?
N4 C28 C27 C29 177.1(2) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C28 C27 C26 C25 0.6(4) . . . . ?
C29 C27 C26 C25 -177.2(3) . . . . ?
C28 C27 C29 C30 -106.7(3) . . . . ?
C26 C27 C29 C30 71.0(3) . . . . ?
C27 C29 C30 C31 65.4(3) . . . . ?
C32 O6 C31 C30 -128.0(3) . . . . ?
C29 C30 C31 O6 71.8(3) . . . . ?
C31 O6 C32 O5 9.8(5) . . . . ?
C31 O6 C32 C34 -170.3(2) . . . . ?
C37 N5 C33 C34 1.5(3) . . . . ?
Pd01 N5 C33 C34 173.11(17) . . . . ?
N5 C33 C34 C35 -0.9(4) . . . . ?
N5 C33 C34 C32 -177.7(2) . . . . ?
O5 C32 C34 C35 -164.6(3) . . . . ?
O6 C32 C34 C35 15.5(4) . . . . ?
O5 C32 C34 C33 12.1(4) . . . . ?
O6 C32 C34 C33 -167.7(2) . . . . ?
C33 C34 C35 C36 -0.7(4) . . . . ?
C32 C34 C35 C36 176.0(2) . . . . ?
C34 C35 C36 C37 1.5(4) . . . . ?
C34 C35 C36 C38 -176.4(2) . . . . ?
C33 N5 C37 C36 -0.6(3) . . . . ?
Pd01 N5 C37 C36 -172.48(18) . . . . ?
C35 C36 C37 N5 -0.9(4) . . . . ?
C38 C36 C37 N5 177.0(2) . . . . ?
C39 O9 C38 O8 0.8(5) . . . . ?
C39 O9 C38 C36 -178.4(2) . . . . ?
C37 C36 C38 O8 163.6(3) . . . . ?
C35 C36 C38 O8 -18.5(4) . . . . ?
C37 C36 C38 O9 -17.2(4) . . . . ?
C35 C36 C38 O9 160.7(2) . . . . ?
C38 O9 C39 C40 179.4(3) . . . . ?
O9 C39 C40 C41 57.5(3) . . . . ?
C39 C40 C41 C43 162.0(2) . . . . ?
C46 N6 C42 C43 1.0(4) . . . . ?
Pd02 N6 C42 C43 -177.12(18) . . . . ?
N6 C42 C43 C44 -1.6(4) . . . . ?
N6 C42 C43 C41 174.4(2) . . . . ?
C40 C41 C43 C42 114.3(3) . . . . ?
C40 C41 C43 C44 -69.9(4) . . . . ?
C42 C43 C44 C45 1.1(4) . . . . ?
C41 C43 C44 C45 -174.9(3) . . . . ?
C43 C44 C45 C46 0.0(5) . . . . ?
C42 N6 C46 C45 0.2(4) . . . . ?
Pd02 N6 C46 C45 178.3(2) . . . . ?
C44 C45 C46 N6 -0.6(5) . . . . ?
F5D P1D F2D F4D -81.7(13) . . . . ?
F6D P1D F2D F4D 164.8(13) . . . . ?
F1D P1D F2D F4D 43(3) . . . . ?
F3D P1D F2D F4D 79.5(11) . . . . ?
F5D P1D F4D F2D 99.5(13) . . . . ?
F6D P1D F4D F2D -73(4) . . . . ?
F1D P1D F4D F2D -158.6(16) . . . . ?
F3D P1D F4D F2D -88.6(15) . . . . ?

_refine_diff_density_max         2.633
_refine_diff_density_min         -2.292
_refine_diff_density_rms         0.106




















####################################################################### 
# 
# 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_PF66
_database_code_depnum_ccdc_archive 'CCDC 1991137'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-09 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            'C92 H92 F36 N12 O16 P6 Pd3'
_chemical_formula_weight         2810.79

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'
F F 0.0231 0.0138 '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'
P P 0.1264 0.1222 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   17.463(4)
_cell_length_b                   42.738(9)
_cell_length_c                   9.1170(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.09(3)
_cell_angle_gamma                90
_cell_volume                     6794(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    77518
_cell_measurement_theta_min      0.458
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.770
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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            18274
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.420
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_full        27.996
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.899
_reflns_number_total             5261
_reflns_number_gt                3723
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    'Mercury 3.10'
_computing_publication_material  CIFTAB
_refine_special_details          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)+(0.1000P)²] 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         5261
_refine_ls_number_parameters     382
_refine_ls_number_restraints     377
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.1115
_refine_ls_wR_factor_ref         0.3340
_refine_ls_wR_factor_gt          0.3264
_refine_ls_goodness_of_fit_ref   2.123
_refine_ls_restrained_S_all      2.172
_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 Pd 0.000000 0.000000 0.500000 0.0693(4) Uani 1 4 d S TU P . .
F1 F 0.000000 0.1472(3) 0.500000 0.253(7) Uani 1 2 d S TU P . .
Pd2 Pd 0.000000 0.22637(2) 0.500000 0.1159(6) Uani 1 2 d S TU P . .
O1 O -0.0972(4) 0.08229(14) 0.0673(7) 0.1002(18) Uani 1 1 d . U . . .
O3 O -0.1168(8) 0.05493(18) -0.1407(9) 0.202(5) Uani 1 1 d . U . . .
O5 O 0.2328(4) 0.08274(15) 0.4030(7) 0.1028(18) Uani 1 1 d . U . . .
O6 O 0.3402(4) 0.05745(16) 0.3727(12) 0.158(4) Uani 1 1 d . U . . .
N1 N -0.0411(5) 0.22628(16) 0.2899(11) 0.122(3) Uani 1 1 d . U . . .
N2 N -0.0420(5) 0.000000 0.2854(9) 0.073(2) Uani 1 2 d S TU P . .
N4 N 0.1067(5) 0.22681(16) 0.4309(10) 0.107(2) Uani 1 1 d . U . . .
N5 N 0.1085(6) 0.000000 0.4478(9) 0.085(2) Uani 1 2 d S TU P . .
C1 C 0.1356(7) 0.2525(3) 0.3846(12) 0.119(3) Uani 1 1 d . U . . .
H1 H 0.108913 0.271164 0.392929 0.143 Uiso 1 1 calc R U . . .
C2 C 0.2110(7) 0.2523(3) 0.3185(12) 0.123(3) Uani 1 1 d . U . . .
H2 H 0.230206 0.270664 0.279475 0.147 Uiso 1 1 calc R U . . .
C3 C 0.2525(7) 0.2251(2) 0.3146(14) 0.123(3) Uani 1 1 d . U . . .
H3 H 0.300449 0.224537 0.275001 0.148 Uiso 1 1 calc R U . . .
C4 C 0.2192(7) 0.1981(2) 0.3736(13) 0.118(3) Uani 1 1 d . U . . .
C5 C 0.1461(6) 0.2003(2) 0.4275(12) 0.113(3) Uani 1 1 d . U . . .
H5 H 0.123808 0.182186 0.462750 0.135 Uiso 1 1 calc R U . . .
C6 C 0.2680(6) 0.1694(2) 0.3770(13) 0.118(3) Uani 1 1 d . U . . .
H6AB H 0.307939 0.171681 0.454361 0.142 Uiso 1 1 calc R U . . .
H6A H 0.292691 0.167792 0.284571 0.142 Uiso 1 1 calc R U . . .
C7 C 0.2233(6) 0.1381(2) 0.4031(13) 0.109(3) Uani 1 1 d . U . . .
H7AB H 0.204724 0.137889 0.501447 0.131 Uiso 1 1 calc R U . . .
H7A H 0.179614 0.136461 0.333286 0.131 Uiso 1 1 calc R U . . .
C8 C 0.2754(7) 0.1118(2) 0.3846(14) 0.117(3) Uani 1 1 d . U . . .
H8AB H 0.318033 0.112999 0.457037 0.140 Uiso 1 1 calc R U . . .
H8A H 0.295571 0.112507 0.287625 0.140 Uiso 1 1 calc R U . . .
C9 C 0.2736(7) 0.0571(2) 0.3896(14) 0.111(3) Uani 1 1 d . U . . .
C10 C 0.1521(5) 0.0277(2) 0.4303(9) 0.084(2) Uani 1 1 d . U . . .
H10 H 0.127523 0.046908 0.437939 0.101 Uiso 1 1 calc R U . . .
C11 C 0.2270(5) 0.0277(2) 0.4033(9) 0.086(2) Uani 1 1 d . U . . .
C12 C 0.2666(9) 0.000000 0.3847(14) 0.102(4) Uani 1 2 d S TU P . .
H12 H 0.317543 0.000000 0.359967 0.123 Uiso 1 2 d R U P . .
C24 C -0.0514(6) 0.2536(2) 0.2165(14) 0.120(3) Uani 1 1 d . U . . .
H24 H -0.033127 0.272044 0.259567 0.145 Uiso 1 1 calc R U . . .
C25 C -0.0870(7) 0.2546(3) 0.0846(13) 0.120(3) Uani 1 1 d . U . . .
H25 H -0.101612 0.273759 0.043701 0.144 Uiso 1 1 calc R U . . .
C26 C -0.1028(6) 0.2267(2) 0.0058(14) 0.116(3) Uani 1 1 d . U . . .
H26 H -0.120649 0.227217 -0.092067 0.139 Uiso 1 1 calc R U . . .
C27 C -0.0909(6) 0.1985(2) 0.0783(12) 0.113(3) Uani 1 1 d . U . . .
C28 C -0.0575(6) 0.1989(2) 0.2153(12) 0.116(3) Uani 1 1 d . U . . .
H28 H -0.045085 0.180012 0.260950 0.139 Uiso 1 1 calc R U . . .
C29 C -0.1130(7) 0.1691(2) -0.0036(12) 0.126(3) Uani 1 1 d . U . . .
H29A H -0.085027 0.168008 -0.092475 0.152 Uiso 1 1 calc R U . . .
H29B H -0.167297 0.169840 -0.032155 0.152 Uiso 1 1 calc R U . . .
C30 C -0.0961(8) 0.1387(2) 0.0901(13) 0.137(4) Uani 1 1 d . U . . .
H30A H -0.128587 0.137862 0.172958 0.164 Uiso 1 1 calc R U . . .
H30B H -0.042854 0.138224 0.126568 0.164 Uiso 1 1 calc R U . . .
C31 C -0.1145(8) 0.11021(19) -0.0205(13) 0.125(4) Uani 1 1 d . U . . .
H31A H -0.167903 0.110440 -0.055596 0.150 Uiso 1 1 calc R U . . .
H31B H -0.082506 0.111202 -0.104117 0.150 Uiso 1 1 calc R U . . .
C32 C -0.1008(8) 0.0570(2) -0.0105(13) 0.118(3) Uani 1 1 d . U . . .
C33 C -0.0561(5) 0.0261(2) 0.2150(9) 0.087(2) Uani 1 1 d . U . . .
H33 H -0.044623 0.044856 0.263453 0.104 Uiso 1 1 calc R U . . .
C34 C -0.0870(6) 0.0275(2) 0.0725(10) 0.091(2) Uani 1 1 d . U . . .
C35 C -0.1043(8) 0.000000 0.0029(14) 0.093(3) Uani 1 2 d S TU P . .
H35 H -0.127899 0.000000 -0.090990 0.112 Uiso 1 2 d R U P . .
P2 P 0.3302(3) 0.16281(9) 0.8948(6) 0.1803(18) Uani 1 1 d . U . . .
F7 F 0.2968(5) 0.18949(17) 0.9847(12) 0.189(3) Uani 1 1 d . U . . .
F8 F 0.3836(6) 0.18833(16) 0.8218(9) 0.191(3) Uani 1 1 d . U . . .
F9 F 0.3678(10) 0.1366(2) 0.8040(19) 0.325(7) Uani 1 1 d . U . . .
F10 F 0.2852(5) 0.13847(17) 0.9762(12) 0.200(4) Uani 1 1 d . U . . .
F11 F 0.4007(7) 0.1592(3) 1.0080(17) 0.284(6) Uani 1 1 d . U . . .
F12 F 0.2557(8) 0.1695(3) 0.7749(11) 0.254(5) Uani 1 1 d . U . . .
P1 P 0.000000 0.11100(9) 0.500000 0.1137(13) Uani 1 2 d S TU P . .
F2 F 0.0806(5) 0.11079(16) 0.5798(8) 0.158(3) Uani 1 1 d . U . . .
F3 F 0.000000 0.0760(3) 0.500000 0.192(5) Uani 1 2 d S TU P . .
F5 F 0.0369(5) 0.1148(3) 0.3548(10) 0.222(4) Uani 1 1 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 N5 1.978(11) 5_556 ?
Pd1 N5 1.978(11) . ?
Pd1 N2 2.053(9) . ?
Pd1 N2 2.053(9) 5_556 ?
F1 P1 1.549(13) . ?
Pd2 N4 1.999(10) . ?
Pd2 N4 1.999(10) 2_556 ?
Pd2 N1 2.009(9) 2_556 ?
Pd2 N1 2.009(9) . ?
O1 C32 1.291(12) . ?
O1 C31 1.459(10) . ?
O3 C32 1.208(12) . ?
O5 C9 1.318(12) . ?
O5 C8 1.462(11) . ?
O6 C9 1.182(12) . ?
N1 C24 1.352(12) . ?
N1 C28 1.374(12) . ?
N2 C33 1.305(10) 6 ?
N2 C33 1.305(10) . ?
N4 C1 1.288(13) . ?
N4 C5 1.328(13) . ?
N5 C10 1.423(10) . ?
N5 C10 1.423(10) 6 ?
C1 C2 1.477(16) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.415(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(15) . ?
C4 C6 1.492(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.572(14) . ?
C6 H6AB 0.9700 . ?
C6 H6A 0.9700 . ?
C7 C8 1.460(14) . ?
C7 H7AB 0.9700 . ?
C7 H7A 0.9700 . ?
C8 H8AB 0.9700 . ?
C8 H8A 0.9700 . ?
C9 C11 1.504(14) . ?
C10 C11 1.344(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(12) . ?
C12 H12 0.9296 . ?
C24 C25 1.324(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.412(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.350(13) . ?
C27 C29 1.503(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.572(13) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.604(14) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C34 1.485(13) . ?
C33 C34 1.381(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.362(11) . ?
C35 H35 0.9299 . ?
P2 F10 1.520(9) . ?
P2 F7 1.537(10) . ?
P2 F9 1.559(11) . ?
P2 F11 1.571(11) . ?
P2 F8 1.603(9) . ?
P2 F12 1.678(11) . ?
P1 F3 1.497(11) . ?
P1 F5 1.512(9) . ?
P1 F5 1.512(9) 2_556 ?
P1 F2 1.549(7) . ?
P1 F2 1.549(7) 2_556 ?

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 Pd1 N5 180.0 5_556 . ?
N5 Pd1 N2 86.1(3) 5_556 . ?
N5 Pd1 N2 93.9(3) . . ?
N5 Pd1 N2 93.9(3) 5_556 5_556 ?
N5 Pd1 N2 86.1(3) . 5_556 ?
N2 Pd1 N2 180.0 . 5_556 ?
N4 Pd2 N4 178.9(4) . 2_556 ?
N4 Pd2 N1 90.5(4) . 2_556 ?
N4 Pd2 N1 89.5(4) 2_556 2_556 ?
N4 Pd2 N1 89.5(4) . . ?
N4 Pd2 N1 90.5(4) 2_556 . ?
N1 Pd2 N1 179.8(4) 2_556 . ?
C32 O1 C31 112.3(7) . . ?
C9 O5 C8 114.7(9) . . ?
C24 N1 C28 118.1(10) . . ?
C24 N1 Pd2 120.1(7) . . ?
C28 N1 Pd2 121.8(6) . . ?
C33 N2 C33 117.8(10) 6 . ?
C33 N2 Pd1 121.1(5) 6 . ?
C33 N2 Pd1 121.1(5) . . ?
C1 N4 C5 120.5(12) . . ?
C1 N4 Pd2 120.0(8) . . ?
C5 N4 Pd2 119.5(7) . . ?
C10 N5 C10 112.8(12) . 6 ?
C10 N5 Pd1 123.6(6) . . ?
C10 N5 Pd1 123.6(6) 6 . ?
N4 C1 C2 120.3(11) . . ?
N4 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C3 C2 C1 119.8(10) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 117.1(13) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
C5 C4 C3 118.8(11) . . ?
C5 C4 C6 125.4(9) . . ?
C3 C4 C6 115.7(12) . . ?
N4 C5 C4 123.4(10) . . ?
N4 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C4 C6 C7 114.5(10) . . ?
C4 C6 H6AB 108.6 . . ?
C7 C6 H6AB 108.6 . . ?
C4 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
H6AB C6 H6A 107.6 . . ?
C8 C7 C6 108.7(10) . . ?
C8 C7 H7AB 110.0 . . ?
C6 C7 H7AB 110.0 . . ?
C8 C7 H7A 110.0 . . ?
C6 C7 H7A 110.0 . . ?
H7AB C7 H7A 108.3 . . ?
C7 C8 O5 108.5(10) . . ?
C7 C8 H8AB 110.0 . . ?
O5 C8 H8AB 110.0 . . ?
C7 C8 H8A 110.0 . . ?
O5 C8 H8A 110.0 . . ?
H8AB C8 H8A 108.4 . . ?
O6 C9 O5 122.7(10) . . ?
O6 C9 C11 124.2(10) . . ?
O5 C9 C11 113.0(10) . . ?
C11 C10 N5 123.5(9) . . ?
C11 C10 H10 118.2 . . ?
N5 C10 H10 118.2 . . ?
C10 C11 C12 121.4(10) . . ?
C10 C11 C9 123.3(9) . . ?
C12 C11 C9 115.3(11) . . ?
C11 C12 C11 117.3(14) 6 . ?
C11 C12 H12 121.3 6 . ?
C11 C12 H12 121.3 . . ?
C25 C24 N1 121.4(10) . . ?
C25 C24 H24 119.3 . . ?
N1 C24 H24 119.3 . . ?
C24 C25 C26 120.2(10) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 118.2(11) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C28 C27 C26 118.4(10) . . ?
C28 C27 C29 123.9(9) . . ?
C26 C27 C29 117.6(10) . . ?
C27 C28 N1 122.5(9) . . ?
C27 C28 H28 118.8 . . ?
N1 C28 H28 118.8 . . ?
C27 C29 C30 112.6(9) . . ?
C27 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C27 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C31 105.1(8) . . ?
C29 C30 H30A 110.7 . . ?
C31 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
C31 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
O1 C31 C30 104.4(8) . . ?
O1 C31 H31A 110.9 . . ?
C30 C31 H31A 110.9 . . ?
O1 C31 H31B 110.9 . . ?
C30 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
O3 C32 O1 127.2(9) . . ?
O3 C32 C34 117.4(10) . . ?
O1 C32 C34 115.4(9) . . ?
N2 C33 C34 123.5(9) . . ?
N2 C33 H33 118.3 . . ?
C34 C33 H33 118.3 . . ?
C35 C34 C33 117.9(9) . . ?
C35 C34 C32 118.0(9) . . ?
C33 C34 C32 124.0(9) . . ?
C34 C35 C34 119.3(13) . 6 ?
C34 C35 H35 120.4 . . ?
C34 C35 H35 120.4 6 . ?
F10 P2 F7 91.5(6) . . ?
F10 P2 F9 90.6(5) . . ?
F7 P2 F9 177.2(7) . . ?
F10 P2 F11 91.2(6) . . ?
F7 P2 F11 91.7(8) . . ?
F9 P2 F11 86.6(10) . . ?
F10 P2 F8 174.6(6) . . ?
F7 P2 F8 87.9(5) . . ?
F9 P2 F8 89.8(6) . . ?
F11 P2 F8 83.4(6) . . ?
F10 P2 F12 91.8(6) . . ?
F7 P2 F12 85.3(6) . . ?
F9 P2 F12 96.3(10) . . ?
F11 P2 F12 175.8(6) . . ?
F8 P2 F12 93.5(5) . . ?
F3 P1 F5 96.2(5) . . ?
F3 P1 F5 96.2(5) . 2_556 ?
F5 P1 F5 167.5(9) . 2_556 ?
F3 P1 F1 180.0 . . ?
F5 P1 F1 83.8(5) . . ?
F5 P1 F1 83.8(5) 2_556 . ?
F3 P1 F2 89.7(3) . . ?
F5 P1 F2 89.6(4) . . ?
F5 P1 F2 90.5(4) 2_556 . ?
F1 P1 F2 90.3(3) . . ?
F3 P1 F2 89.7(3) . 2_556 ?
F5 P1 F2 90.5(4) . 2_556 ?
F5 P1 F2 89.6(4) 2_556 2_556 ?
F1 P1 F2 90.3(3) . 2_556 ?
F2 P1 F2 179.3(6) . 2_556 ?

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 N4 C1 C2 3.9(14) . . . . ?
Pd2 N4 C1 C2 -173.3(7) . . . . ?
N4 C1 C2 C3 -4.1(15) . . . . ?
C1 C2 C3 C4 1.1(15) . . . . ?
C2 C3 C4 C5 1.9(16) . . . . ?
C2 C3 C4 C6 -176.0(10) . . . . ?
C1 N4 C5 C4 -0.7(16) . . . . ?
Pd2 N4 C5 C4 176.5(8) . . . . ?
C3 C4 C5 N4 -2.3(17) . . . . ?
C6 C4 C5 N4 175.4(10) . . . . ?
C5 C4 C6 C7 17.5(16) . . . . ?
C3 C4 C6 C7 -164.7(10) . . . . ?
C4 C6 C7 C8 172.6(10) . . . . ?
C6 C7 C8 O5 -177.7(8) . . . . ?
C9 O5 C8 C7 -179.7(9) . . . . ?
C8 O5 C9 O6 4.2(17) . . . . ?
C8 O5 C9 C11 -177.7(8) . . . . ?
C10 N5 C10 C11 -1.4(14) 6 . . . ?
Pd1 N5 C10 C11 176.0(6) . . . . ?
N5 C10 C11 C12 2.6(14) . . . . ?
N5 C10 C11 C9 -178.0(9) . . . . ?
O6 C9 C11 C10 176.3(12) . . . . ?
O5 C9 C11 C10 -1.7(14) . . . . ?
O6 C9 C11 C12 -4.2(18) . . . . ?
O5 C9 C11 C12 177.8(10) . . . . ?
C10 C11 C12 C11 -3.6(18) . . . 6 ?
C9 C11 C12 C11 177.0(8) . . . 6 ?
C28 N1 C24 C25 10.2(19) . . . . ?
Pd2 N1 C24 C25 -171.6(10) . . . . ?
N1 C24 C25 C26 -12(2) . . . . ?
C24 C25 C26 C27 9.7(19) . . . . ?
C25 C26 C27 C28 -6.7(18) . . . . ?
C25 C26 C27 C29 175.9(11) . . . . ?
C26 C27 C28 N1 5.9(18) . . . . ?
C29 C27 C28 N1 -176.9(12) . . . . ?
C24 N1 C28 C27 -7.3(18) . . . . ?
Pd2 N1 C28 C27 174.5(9) . . . . ?
C28 C27 C29 C30 2.3(18) . . . . ?
C26 C27 C29 C30 179.5(11) . . . . ?
C27 C29 C30 C31 -173.9(11) . . . . ?
C32 O1 C31 C30 -172.6(10) . . . . ?
C29 C30 C31 O1 179.0(10) . . . . ?
C31 O1 C32 O3 -1(2) . . . . ?
C31 O1 C32 C34 -177.6(10) . . . . ?
C33 N2 C33 C34 2.1(17) 6 . . . ?
Pd1 N2 C33 C34 -177.5(7) . . . . ?
N2 C33 C34 C35 0.7(16) . . . . ?
N2 C33 C34 C32 -177.9(10) . . . . ?
O3 C32 C34 C35 -9.7(19) . . . . ?
O1 C32 C34 C35 167.5(11) . . . . ?
O3 C32 C34 C33 168.8(13) . . . . ?
O1 C32 C34 C33 -13.9(17) . . . . ?
C33 C34 C35 C34 -4(2) . . . 6 ?
C32 C34 C35 C34 175.1(9) . . . 6 ?

_refine_diff_density_max         1.776
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.094








_vrf_PLAT029_PF66                
;
RESPONSE: Caused by data problems collected by synchrotron.
;






























####################################################################### 
# 
# 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_ClO4_3
_database_code_depnum_ccdc_archive 'CCDC 1991141'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-09 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            'C96 H104 Cl6 N12 O42 Pd3 S2'
_chemical_formula_weight         2693.93

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'
Cl Cl 0.1798 0.2039 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.3150(19)
_cell_length_b                   22.198(4)
_cell_length_c                   28.653(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.76(3)
_cell_angle_gamma                90
_cell_volume                     5918(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    63112
_cell_measurement_theta_min      0.458
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             2744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.013
_exptl_absorpt_coefficient_mu    0.964
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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            34544
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.307
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        27.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9993
_reflns_number_gt                7345
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       '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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    'Mercury 3.10'
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)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         9993
_refine_ls_number_parameters     823
_refine_ls_number_restraints     871
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.1057
_refine_ls_wR_factor_ref         0.3159
_refine_ls_wR_factor_gt          0.3047
_refine_ls_goodness_of_fit_ref   2.067
_refine_ls_restrained_S_all      2.177
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.000000 0.500000 0.500000 0.0489(3) Uani 1 2 d S U P . .
S1 S 0.3168(7) 0.7687(3) 0.76784(17) 0.158(2) Uani 1 1 d . U . . .
C1 C -0.1573(12) 0.0246(5) 0.4240(4) 0.075(3) Uani 1 1 d . U . . .
H1 H -0.160221 0.004168 0.395600 0.090 Uiso 1 1 calc R U . . .
O1 O -0.1631(10) 0.2810(3) 0.5525(3) 0.100(3) Uani 1 1 d . U . . .
N1 N -0.1021(8) 0.0806(3) 0.4280(3) 0.0581(19) Uani 1 1 d . U . . .
Pd2 Pd 0.02981(7) 0.87988(3) 0.63107(2) 0.0495(3) Uani 1 1 d . U . . .
C2 C -0.2105(14) -0.0020(5) 0.4645(4) 0.084(3) Uani 1 1 d . U . . .
H2 H -0.253497 -0.039760 0.462443 0.101 Uiso 1 1 calc R U . . .
O2 O -0.2473(12) 0.2827(5) 0.6258(4) 0.123(3) Uani 1 1 d . U . . .
N2 N -0.0687(7) 0.4621(3) 0.5587(3) 0.0561(18) Uani 1 1 d . U . . .
C3 C -0.2000(13) 0.0267(5) 0.5066(4) 0.077(3) Uani 1 1 d . U . . .
H3 H -0.232332 0.008221 0.533247 0.093 Uiso 1 1 calc R U . . .
O3 O -0.1445(12) 0.4669(5) 0.7188(3) 0.123(3) Uani 1 1 d . U . . .
N3 N -0.0384(8) 0.8394(3) 0.6896(3) 0.0576(18) Uani 1 1 d . U . . .
C4 C -0.1396(12) 0.0846(4) 0.5091(4) 0.067(2) Uani 1 1 d . U . . .
O4 O -0.0686(10) 0.5486(4) 0.6844(3) 0.101(3) Uani 1 1 d . U . . .
N4 N 0.1797(9) 0.1127(3) 0.3943(3) 0.0579(19) Uani 1 1 d . U . . .
C5 C -0.0934(11) 0.1104(4) 0.4686(4) 0.064(2) Uani 1 1 d . U . . .
H5 H -0.055716 0.149207 0.469597 0.077 Uiso 1 1 calc R U . . .
O5 O 0.3171(12) 0.3057(4) 0.5463(3) 0.111(3) Uani 1 1 d . U . . .
N5 N 0.2048(8) 0.4805(3) 0.5221(3) 0.0568(19) Uani 1 1 d . U . . .
C6 C -0.1247(16) 0.1140(5) 0.5557(4) 0.089(3) Uani 1 1 d . U . . .
H6A H -0.053373 0.091533 0.574367 0.107 Uiso 1 1 calc R U . . .
H6AB H -0.215467 0.109313 0.570560 0.107 Uiso 1 1 calc R U . . .
O6 O 0.5525(13) 0.3311(5) 0.5400(5) 0.149(4) Uani 1 1 d . U . . .
N6 N 0.2369(8) 0.8701(3) 0.6548(3) 0.0527(17) Uani 1 1 d . U . . .
O7 O 0.6507(7) 0.5487(3) 0.5875(4) 0.112(3) Uani 1 1 d . U . . .
C7 C -0.0843(14) 0.1790(5) 0.5588(4) 0.098(3) Uani 1 1 d D U . . .
H7A H -0.050460 0.188253 0.590528 0.118 Uiso 1 1 calc R U . . .
H7AB H -0.006188 0.186704 0.538405 0.118 Uiso 1 1 calc R U . . .
C9 C -0.1857(15) 0.3046(6) 0.5917(4) 0.091(3) Uani 1 1 d . U . . .
O8 O 0.4540(6) 0.6066(3) 0.5894(3) 0.0673(19) Uani 1 1 d . U . . .
C8 C -0.2052(13) 0.2182(5) 0.5455(4) 0.087(3) Uani 1 1 d D U . . .
H8A H -0.234471 0.211549 0.512988 0.104 Uiso 1 1 calc R U . . .
H8B H -0.286036 0.208843 0.564373 0.104 Uiso 1 1 calc R U . . .
C11 C -0.1552(13) 0.3731(4) 0.5950(4) 0.074(3) Uani 1 1 d . U . . .
C10 C -0.1074(10) 0.4031(4) 0.5576(4) 0.070(3) Uani 1 1 d . U . . .
H10 H -0.100835 0.382211 0.529608 0.084 Uiso 1 1 calc R U . . .
C12 C -0.1585(13) 0.4037(5) 0.6342(5) 0.080(3) Uani 1 1 d . U . . .
H12 H -0.191382 0.384038 0.660252 0.096 Uiso 1 1 calc R U . . .
C13 C -0.1164(11) 0.4636(5) 0.6394(4) 0.066(2) Uani 1 1 d . U . . .
C14 C -0.0727(9) 0.4927(4) 0.5994(4) 0.059(2) Uani 1 1 d . U . . .
H14 H -0.046289 0.533077 0.600666 0.071 Uiso 1 1 calc R U . . .
C15 C -0.1146(14) 0.4927(6) 0.6838(5) 0.085(3) Uani 1 1 d . U . . .
C16 C -0.036(2) 0.5724(7) 0.7316(5) 0.133(5) Uani 1 1 d . U . . .
H16A H 0.044764 0.550812 0.746495 0.160 Uiso 1 1 calc R U . . .
H16B H -0.118116 0.568169 0.750777 0.160 Uiso 1 1 calc R U . . .
C17 C 0.0027(18) 0.6399(6) 0.7256(6) 0.123(4) Uani 1 1 d . U . . .
H17A H 0.069959 0.644751 0.701034 0.148 Uiso 1 1 calc R U . . .
H17B H 0.046355 0.655924 0.754405 0.148 Uiso 1 1 calc R U . . .
C19 C -0.0726(10) 0.7797(4) 0.6872(4) 0.061(2) Uani 1 1 d . U . . .
H19 H -0.066551 0.760947 0.658368 0.073 Uiso 1 1 calc R U . . .
C18 C -0.1385(15) 0.6733(5) 0.7127(5) 0.098(3) Uani 1 1 d . U . . .
H18A H -0.214832 0.658171 0.731334 0.117 Uiso 1 1 calc R U . . .
H18B H -0.165865 0.666727 0.679974 0.117 Uiso 1 1 calc R U . . .
C20 C -0.1140(14) 0.7456(6) 0.7226(5) 0.088(3) Uani 1 1 d . U . . .
C21 C -0.1237(14) 0.7717(7) 0.7629(5) 0.094(3) Uani 1 1 d . U . . .
H21 H -0.148731 0.749096 0.788598 0.112 Uiso 1 1 calc R U . . .
O21 O 0.418(2) 0.7128(5) 0.7504(6) 0.236(8) Uani 1 1 d . U . . .
C22 C -0.0966(13) 0.8349(7) 0.7684(4) 0.091(3) Uani 1 1 d . U . . .
H22 H -0.109163 0.853685 0.796894 0.110 Uiso 1 1 calc R U . . .
C24 C 0.2612(12) 0.0638(5) 0.3845(4) 0.074(3) Uani 1 1 d . U . . .
H24 H 0.228154 0.033699 0.364149 0.089 Uiso 1 1 calc R U . . .
C23 C -0.0483(12) 0.8699(6) 0.7282(4) 0.076(3) Uani 1 1 d . U . . .
H23 H -0.026559 0.910752 0.730298 0.091 Uiso 1 1 calc R U . . .
C26 C 0.4464(13) 0.1070(6) 0.4371(4) 0.082(3) Uani 1 1 d . U . . .
H26 H 0.538477 0.105423 0.451120 0.098 Uiso 1 1 calc R U . . .
C25 C 0.4036(11) 0.0615(5) 0.4080(4) 0.072(3) Uani 1 1 d . U . . .
H25 H 0.464498 0.029155 0.403141 0.086 Uiso 1 1 calc R U . . .
C27 C 0.3642(12) 0.1530(6) 0.4464(4) 0.078(3) Uani 1 1 d . U . . .
C28 C 0.2310(10) 0.1538(5) 0.4219(4) 0.068(3) Uani 1 1 d . U . . .
H28 H 0.173544 0.187461 0.425902 0.082 Uiso 1 1 calc R U . . .
C29 C 0.4023(12) 0.2067(5) 0.4802(4) 0.081(3) Uani 1 1 d . U . . .
H29A H 0.503063 0.205004 0.490385 0.097 Uiso 1 1 calc R U . . .
H29B H 0.384473 0.244743 0.464340 0.097 Uiso 1 1 calc R U . . .
C30 C 0.3069(18) 0.2016(6) 0.5230(5) 0.109(4) Uani 1 1 d . U . . .
H30A H 0.208114 0.210099 0.512914 0.131 Uiso 1 1 calc R U . . .
H30B H 0.310820 0.160457 0.534415 0.131 Uiso 1 1 calc R U . . .
C31 C 0.350(2) 0.2433(6) 0.5625(5) 0.123(4) Uani 1 1 d . U . . .
H31A H 0.452177 0.239211 0.570564 0.148 Uiso 1 1 calc R U . . .
H31B H 0.297215 0.233836 0.589864 0.148 Uiso 1 1 calc R U . . .
C32 C 0.4318(17) 0.3450(6) 0.5391(5) 0.103(4) Uani 1 1 d . U . . .
C33 C 0.2495(11) 0.4235(4) 0.5206(4) 0.064(2) Uani 1 1 d . U . . .
H33 H 0.187966 0.394260 0.507763 0.076 Uiso 1 1 calc R U . . .
C34 C 0.3821(12) 0.4071(5) 0.5374(4) 0.078(3) Uani 1 1 d . U . . .
C35 C 0.4762(11) 0.4515(5) 0.5549(4) 0.072(3) Uani 1 1 d . U . . .
H35 H 0.570322 0.442051 0.564506 0.087 Uiso 1 1 calc R U . . .
C36 C 0.4253(9) 0.5104(4) 0.5577(4) 0.062(2) Uani 1 1 d . U . . .
C37 C 0.2901(8) 0.5238(4) 0.5413(4) 0.057(2) Uani 1 1 d . U . . .
H37 H 0.256108 0.563093 0.543326 0.068 Uiso 1 1 calc R U . . .
C38 C 0.5225(9) 0.5578(4) 0.5795(4) 0.067(3) Uani 1 1 d . U . . .
C39 C 0.5397(10) 0.6515(5) 0.6161(5) 0.079(3) Uani 1 1 d . U . . .
H39A H 0.621925 0.663597 0.598722 0.094 Uiso 1 1 calc R U . . .
H39B H 0.574521 0.634727 0.645737 0.094 Uiso 1 1 calc R U . . .
C40 C 0.4449(9) 0.7049(4) 0.6240(4) 0.067(3) Uani 1 1 d . U . . .
H40A H 0.360513 0.692147 0.639937 0.080 Uiso 1 1 calc R U . . .
H40B H 0.413257 0.722328 0.594215 0.080 Uiso 1 1 calc R U . . .
C41 C 0.5254(9) 0.7512(4) 0.6529(4) 0.067(3) Uani 1 1 d . U . . .
H41A H 0.554701 0.732912 0.682604 0.080 Uiso 1 1 calc R U . . .
H41B H 0.612284 0.761317 0.637255 0.080 Uiso 1 1 calc R U . . .
C42 C 0.3067(9) 0.8190(4) 0.6453(3) 0.0468(19) Uani 1 1 d . U . . .
H42 H 0.260700 0.789780 0.626789 0.056 Uiso 1 1 calc R U . . .
C43 C 0.4471(9) 0.8091(4) 0.6627(3) 0.057(2) Uani 1 1 d . U . . .
C44 C 0.5141(11) 0.8539(5) 0.6881(4) 0.068(3) Uani 1 1 d . U . . .
H44 H 0.608192 0.848694 0.699758 0.081 Uiso 1 1 calc R U . . .
C45 C 0.4416(12) 0.9071(5) 0.6966(3) 0.071(3) Uani 1 1 d . U . . .
H45 H 0.487448 0.938326 0.713085 0.085 Uiso 1 1 calc R U . . .
C46 C 0.3021(12) 0.9131(4) 0.6805(3) 0.066(2) Uani 1 1 d . U . . .
H46 H 0.251537 0.947761 0.687477 0.079 Uiso 1 1 calc R U . . .
C48 C 0.442(2) 0.8042(9) 0.7969(6) 0.186(8) Uani 1 1 d D U . . .
H02C H 0.439960 0.793911 0.829367 0.278 Uiso 1 1 calc R U . . .
H02D H 0.428407 0.846824 0.793146 0.278 Uiso 1 1 calc R U . . .
H02E H 0.533970 0.793123 0.785438 0.278 Uiso 1 1 calc R U . . .
C47 C 0.219(2) 0.7422(10) 0.8142(8) 0.205(9) Uani 1 1 d D U . . .
H47A H 0.283607 0.728848 0.839073 0.308 Uiso 1 1 calc R U . . .
H47B H 0.159020 0.709116 0.803611 0.308 Uiso 1 1 calc R U . . .
H47C H 0.159298 0.773986 0.825245 0.308 Uiso 1 1 calc R U . . .
Cl2 Cl 0.3083(5) 0.4468(2) 0.66582(14) 0.0905(18) Uani 0.700(8) 1 d . U P A 1
O13 O 0.2340(15) 0.4288(9) 0.6340(4) 0.123(4) Uani 0.700(8) 1 d . U P A 1
O14 O 0.2541(19) 0.4967(9) 0.6495(6) 0.149(5) Uani 0.700(8) 1 d . U P A 1
O15 O 0.2640(18) 0.4388(6) 0.7104(4) 0.124(5) Uani 0.700(8) 1 d . U P A 1
O16 O 0.4352(19) 0.4675(10) 0.6666(5) 0.151(6) Uani 0.700(8) 1 d . U P A 1
Cl3 Cl 0.0286(7) 0.60065(17) 0.87531(18) 0.0884(19) Uani 0.625(8) 1 d . U P B 2
O17 O -0.0238(15) 0.6531(7) 0.8585(5) 0.102(4) Uani 0.625(8) 1 d . U P B 2
O18 O -0.0080(14) 0.5887(5) 0.9192(4) 0.087(4) Uani 0.625(8) 1 d . U P B 2
O19 O 0.183(2) 0.6113(6) 0.8805(5) 0.115(4) Uani 0.625(8) 1 d . U P B 2
O20 O 0.031(3) 0.5541(7) 0.8476(5) 0.154(7) Uani 0.625(8) 1 d . U P B 2
Cl1 Cl 0.0281(18) -0.0453(7) 0.2847(5) 0.045(4) Uani 0.139(9) 1 d D U P C -3
O12 O -0.002(10) 0.0081(18) 0.312(2) 0.099(11) Uani 0.139(9) 1 d D U P C -3
O9 O 0.088(3) -0.024(2) 0.2417(8) 0.139(13) Uani 0.139(9) 1 d D U P C -3
O10 O -0.113(4) -0.069(4) 0.2697(14) 0.152(10) Uani 0.139(9) 1 d D U P C -3
O11 O 0.128(7) -0.093(3) 0.301(2) 0.154(11) Uani 0.139(9) 1 d D U P C -3
Cl4 Cl -0.0185(10) -0.0637(4) 0.3085(4) 0.180(3) Uani 0.861(9) 1 d D U P C -4
O12A O -0.0169(19) -0.0025(5) 0.3279(4) 0.106(4) Uani 0.861(9) 1 d D U P C -4
O9A O 0.012(3) -0.1194(8) 0.3237(8) 0.272(9) Uani 0.861(9) 1 d D U P C -4
O10A O 0.081(2) -0.0606(9) 0.2681(7) 0.211(6) Uani 0.861(9) 1 d D U P C -4
O11A O -0.178(2) -0.0744(9) 0.2738(7) 0.217(7) Uani 0.861(9) 1 d D U P C -4
Cl1A Cl 1.0032(3) 0.69027(11) 0.56768(11) 0.0514(11) Uani 0.746(7) 1 d . U P D
5
O1A O 1.0464(10) 0.6357(4) 0.5497(3) 0.070(3) Uani 0.746(7) 1 d . U P D 5
O2A O 0.8626(10) 0.6950(5) 0.5842(4) 0.090(3) Uani 0.746(7) 1 d . U P D 5
O3A O 1.0768(12) 0.7400(5) 0.5618(5) 0.109(4) Uani 0.746(7) 1 d . U P D 5
O4A O 1.0707(18) 0.6840(9) 0.6188(5) 0.159(6) Uani 0.746(7) 1 d . U P D 5


_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 N2 2.014(8) 3_566 ?
Pd1 N2 2.014(8) . ?
Pd1 N5 2.028(7) 3_566 ?
Pd1 N5 2.028(7) . ?
S1 O21 1.649(17) . ?
S1 C48 1.610(16) . ?
S1 C47 1.750(19) . ?
C1 N1 1.349(12) . ?
C1 C2 1.413(16) . ?
C1 H1 0.9300 . ?
O1 C9 1.266(14) . ?
O1 C8 1.460(12) . ?
N1 C5 1.336(12) . ?
N1 Pd2 2.050(7) 3_566 ?
Pd2 N3 2.032(7) . ?
Pd2 N6 2.026(8) . ?
Pd2 N4 2.056(8) 3_566 ?
C2 C3 1.363(15) . ?
C2 H2 0.9300 . ?
O2 C9 1.254(14) . ?
N2 C14 1.350(12) . ?
N2 C10 1.358(12) . ?
C3 C4 1.402(14) . ?
C3 H3 0.9300 . ?
O3 C15 1.199(15) . ?
N3 C23 1.303(12) . ?
N3 C19 1.366(11) . ?
C4 C5 1.380(14) . ?
C4 C6 1.489(15) . ?
O4 C15 1.312(14) . ?
O4 C16 1.472(15) . ?
N4 C28 1.284(12) . ?
N4 C24 1.361(11) . ?
C5 H5 0.9300 . ?
O5 C32 1.402(18) . ?
O5 C31 1.490(15) . ?
N5 C33 1.334(11) . ?
N5 C37 1.348(11) . ?
C6 C7 1.492(15) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
O6 C32 1.165(16) . ?
N6 C46 1.332(11) . ?
N6 C42 1.341(11) . ?
O7 C38 1.222(11) . ?
C7 C8 1.459(9) . ?
C7 H7A 0.9700 . ?
C7 H7AB 0.9700 . ?
C9 C11 1.548(15) . ?
O8 C38 1.296(11) . ?
O8 C39 1.468(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 C12 1.315(16) . ?
C11 C10 1.355(15) . ?
C10 H10 0.9300 . ?
C12 C13 1.391(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(14) . ?
C13 C15 1.428(16) . ?
C14 H14 0.9300 . ?
C16 C17 1.55(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.539(18) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 C20 1.336(15) . ?
C19 H19 0.9300 . ?
C18 C20 1.644(17) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C21 1.300(17) . ?
C21 C22 1.432(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.476(17) . ?
C22 H22 0.9300 . ?
C24 C25 1.460(15) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C26 C27 1.312(15) . ?
C26 C25 1.355(16) . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?
C27 C28 1.397(14) . ?
C27 C29 1.566(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.552(18) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.502(18) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C34 1.454(16) . ?
C33 C34 1.354(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.396(16) . ?
C35 C36 1.394(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.356(12) . ?
C36 C38 1.504(14) . ?
C37 H37 0.9300 . ?
C39 C40 1.502(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.498(13) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C43 1.511(14) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.395(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.365(13) . ?
C44 C45 1.389(15) . ?
C44 H44 0.9300 . ?
C45 C46 1.365(14) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C48 H02C 0.9600 . ?
C48 H02D 0.9600 . ?
C48 H02E 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
Cl2 O13 1.187(14) . ?
Cl2 O16 1.267(18) . ?
Cl2 O14 1.295(18) . ?
Cl2 O15 1.372(13) . ?
O13 O14 1.58(2) . ?
Cl3 O20 1.304(16) . ?
Cl3 O18 1.344(14) . ?
Cl3 O17 1.343(14) . ?
Cl3 O19 1.45(2) . ?
Cl1 O9 1.458(10) . ?
Cl1 O12 1.459(10) . ?
Cl1 O10 1.463(10) . ?
Cl1 O11 1.481(10) . ?
Cl4 O9A 1.338(15) . ?
Cl4 O12A 1.467(11) . ?
Cl4 O10A 1.518(19) . ?
Cl4 O11A 1.766(17) . ?
Cl1A O3A 1.314(10) . ?
Cl1A O1A 1.384(9) . ?
Cl1A O2A 1.418(10) . ?
Cl1A O4A 1.571(14) . ?

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
N2 Pd1 N2 180.0 3_566 . ?
N2 Pd1 N5 89.0(3) 3_566 3_566 ?
N2 Pd1 N5 91.0(3) . 3_566 ?
N2 Pd1 N5 91.0(3) 3_566 . ?
N2 Pd1 N5 89.0(3) . . ?
N5 Pd1 N5 180.0 3_566 . ?
O21 S1 C48 96.6(12) . . ?
O21 S1 C47 107.7(9) . . ?
C48 S1 C47 99.6(8) . . ?
N1 C1 C2 117.4(11) . . ?
N1 C1 H1 121.3 . . ?
C2 C1 H1 121.3 . . ?
C9 O1 C8 117.6(10) . . ?
C1 N1 C5 122.6(9) . . ?
C1 N1 Pd2 117.5(7) . 3_566 ?
C5 N1 Pd2 119.9(6) . 3_566 ?
N3 Pd2 N6 90.3(3) . . ?
N3 Pd2 N1 178.8(3) . 3_566 ?
N6 Pd2 N1 88.8(3) . 3_566 ?
N3 Pd2 N4 89.9(3) . 3_566 ?
N6 Pd2 N4 178.2(3) . 3_566 ?
N1 Pd2 N4 91.0(3) 3_566 3_566 ?
C3 C2 C1 121.3(10) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C14 N2 C10 119.2(9) . . ?
C14 N2 Pd1 122.2(6) . . ?
C10 N2 Pd1 118.5(7) . . ?
C2 C3 C4 119.0(11) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C23 N3 C19 121.4(9) . . ?
C23 N3 Pd2 120.6(7) . . ?
C19 N3 Pd2 118.0(7) . . ?
C5 C4 C3 118.6(10) . . ?
C5 C4 C6 123.5(9) . . ?
C3 C4 C6 117.8(10) . . ?
C15 O4 C16 113.8(11) . . ?
C28 N4 C24 119.9(10) . . ?
C28 N4 Pd2 118.6(6) . 3_566 ?
C24 N4 Pd2 121.4(7) . 3_566 ?
C4 C5 N1 121.1(9) . . ?
C4 C5 H5 119.5 . . ?
N1 C5 H5 119.5 . . ?
C32 O5 C31 118.4(12) . . ?
C33 N5 C37 120.7(8) . . ?
C33 N5 Pd1 118.9(7) . . ?
C37 N5 Pd1 120.2(6) . . ?
C4 C6 C7 119.3(10) . . ?
C4 C6 H6A 107.5 . . ?
C7 C6 H6A 107.5 . . ?
C4 C6 H6AB 107.5 . . ?
C7 C6 H6AB 107.5 . . ?
H6A C6 H6AB 107.0 . . ?
C46 N6 C42 120.3(8) . . ?
C46 N6 Pd2 120.7(7) . . ?
C42 N6 Pd2 119.0(5) . . ?
C8 C7 C6 111.8(11) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7AB 109.2 . . ?
C6 C7 H7AB 109.3 . . ?
H7A C7 H7AB 107.9 . . ?
O2 C9 O1 129.2(11) . . ?
O2 C9 C11 115.0(12) . . ?
O1 C9 C11 115.0(10) . . ?
C38 O8 C39 114.9(7) . . ?
O1 C8 C7 109.6(10) . . ?
O1 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
O1 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C12 C11 C10 116.3(11) . . ?
C12 C11 C9 123.2(11) . . ?
C10 C11 C9 120.1(11) . . ?
C11 C10 N2 123.5(11) . . ?
C11 C10 H10 118.3 . . ?
N2 C10 H10 118.3 . . ?
C11 C12 C13 124.6(12) . . ?
C11 C12 H12 117.7 . . ?
C13 C12 H12 117.7 . . ?
C14 C13 C12 116.5(10) . . ?
C14 C13 C15 122.2(11) . . ?
C12 C13 C15 121.3(12) . . ?
N2 C14 C13 119.8(9) . . ?
N2 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
O3 C15 O4 122.1(13) . . ?
O3 C15 C13 122.4(12) . . ?
O4 C15 C13 115.4(12) . . ?
O4 C16 C17 106.4(12) . . ?
O4 C16 H16A 110.5 . . ?
C17 C16 H16A 110.5 . . ?
O4 C16 H16B 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C16 C17 C18 107.0(13) . . ?
C16 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
C16 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
C20 C19 N3 126.0(11) . . ?
C20 C19 H19 117.0 . . ?
N3 C19 H19 117.0 . . ?
C17 C18 C20 108.5(11) . . ?
C17 C18 H18A 110.0 . . ?
C20 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
C20 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C21 C20 C19 117.1(13) . . ?
C21 C20 C18 125.1(13) . . ?
C19 C20 C18 117.6(12) . . ?
C20 C21 C22 121.0(13) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 119.3(11) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
N4 C24 C25 115.9(10) . . ?
N4 C24 H24 122.1 . . ?
C25 C24 H24 122.1 . . ?
N3 C23 C22 115.1(10) . . ?
N3 C23 H23 122.4 . . ?
C22 C23 H23 122.4 . . ?
C27 C26 C25 123.2(12) . . ?
C27 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C26 C25 C24 119.4(9) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C26 C27 C28 114.8(12) . . ?
C26 C27 C29 127.0(11) . . ?
C28 C27 C29 118.2(10) . . ?
N4 C28 C27 126.6(10) . . ?
N4 C28 H28 116.7 . . ?
C27 C28 H28 116.7 . . ?
C30 C29 C27 108.2(10) . . ?
C30 C29 H29A 110.1 . . ?
C27 C29 H29A 110.1 . . ?
C30 C29 H29B 110.1 . . ?
C27 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
C31 C30 C29 114.0(13) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 O5 107.1(11) . . ?
C30 C31 H31A 110.3 . . ?
O5 C31 H31A 110.3 . . ?
C30 C31 H31B 110.3 . . ?
O5 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
O6 C32 O5 125.0(13) . . ?
O6 C32 C34 123.9(15) . . ?
O5 C32 C34 110.5(11) . . ?
C34 C33 N5 121.7(10) . . ?
C34 C33 H33 119.2 . . ?
N5 C33 H33 119.2 . . ?
C33 C34 C35 118.9(9) . . ?
C33 C34 C32 123.4(12) . . ?
C35 C34 C32 117.7(11) . . ?
C36 C35 C34 118.3(10) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
C37 C36 C35 119.9(10) . . ?
C37 C36 C38 121.4(8) . . ?
C35 C36 C38 118.7(9) . . ?
C36 C37 N5 120.3(8) . . ?
C36 C37 H37 119.9 . . ?
N5 C37 H37 119.9 . . ?
O7 C38 O8 125.7(10) . . ?
O7 C38 C36 121.7(9) . . ?
O8 C38 C36 112.5(7) . . ?
O8 C39 C40 107.8(7) . . ?
O8 C39 H39A 110.2 . . ?
C40 C39 H39A 110.2 . . ?
O8 C39 H39B 110.1 . . ?
C40 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
C39 C40 C41 110.0(7) . . ?
C39 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C43 C41 C40 116.9(8) . . ?
C43 C41 H41A 108.1 . . ?
C40 C41 H41A 108.1 . . ?
C43 C41 H41B 108.1 . . ?
C40 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
N6 C42 C43 121.1(8) . . ?
N6 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 118.1(9) . . ?
C44 C43 C41 120.4(8) . . ?
C42 C43 C41 121.4(8) . . ?
C43 C44 C45 120.0(9) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 119.0(9) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
N6 C46 C45 121.3(10) . . ?
N6 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
S1 C48 H02C 109.5 . . ?
S1 C48 H02D 109.5 . . ?
H02C C48 H02D 109.5 . . ?
S1 C48 H02E 109.5 . . ?
H02C C48 H02E 109.5 . . ?
H02D C48 H02E 109.5 . . ?
S1 C47 H47A 109.5 . . ?
S1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
S1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O13 Cl2 O16 130.1(10) . . ?
O13 Cl2 O14 79.0(11) . . ?
O16 Cl2 O14 92.5(13) . . ?
O13 Cl2 O15 118.7(10) . . ?
O16 Cl2 O15 110.7(10) . . ?
O14 Cl2 O15 108.5(11) . . ?
Cl2 O13 O14 53.5(9) . . ?
Cl2 O14 O13 47.5(9) . . ?
O20 Cl3 O18 115.1(9) . . ?
O20 Cl3 O17 119.0(11) . . ?
O18 Cl3 O17 113.7(10) . . ?
O20 Cl3 O19 98.3(13) . . ?
O18 Cl3 O19 103.3(9) . . ?
O17 Cl3 O19 103.7(9) . . ?
O9 Cl1 O12 106.5(9) . . ?
O9 Cl1 O10 104.2(9) . . ?
O12 Cl1 O10 105(3) . . ?
O9 Cl1 O11 104.4(9) . . ?
O12 Cl1 O11 123(3) . . ?
O10 Cl1 O11 112(3) . . ?
O9A Cl4 O12A 137.2(13) . . ?
O9A Cl4 O10A 99.2(14) . . ?
O12A Cl4 O10A 104.7(12) . . ?
O9A Cl4 O11A 102.7(13) . . ?
O12A Cl4 O11A 109.4(10) . . ?
O10A Cl4 O11A 96.0(12) . . ?
O3A Cl1A O1A 121.7(7) . . ?
O3A Cl1A O2A 118.4(7) . . ?
O1A Cl1A O2A 118.6(6) . . ?
O3A Cl1A O4A 90.3(10) . . ?
O1A Cl1A O4A 99.1(8) . . ?
O2A Cl1A O4A 91.7(8) . . ?

_refine_diff_density_max         1.865
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.191

####################################################################### 
# 
# 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_NO32_BF44
_database_code_depnum_ccdc_archive 'CCDC 1991133'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-09 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            'C110 H138 B4 F16 N20 O30 Pd3'
_chemical_formula_weight         2886.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   41.454(3)
_cell_length_b                   16.3397(12)
_cell_length_c                   19.2485(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.4160(10)
_cell_angle_gamma                90
_cell_volume                     12979.8(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.24

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             5920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.513
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6053
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71857
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.681
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16142
_reflns_number_gt                11773
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEXIII'
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    'Mercury 3.10'
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1134P)²+49.1699P] 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         16142
_refine_ls_number_parameters     829
_refine_ls_number_restraints     733
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.2157
_refine_ls_wR_factor_gt          0.1891
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.500000 0.59808(2) 0.750000 0.02561(11) Uani 1 2 d S TU P . .
C1 C 0.54484(10) 0.5999(2) 0.6390(2) 0.0323(8) Uani 1 1 d . U . . .
H1 H 0.560921 0.597918 0.677555 0.039 Uiso 1 1 calc R U . . .
Pd2 Pd 0.67704(2) 0.77649(2) 0.76628(2) 0.04386(13) Uani 1 1 d . U . . .
O2 O 0.39587(13) 0.7376(3) 0.7578(3) 0.0906(15) Uani 1 1 d . . . . .
C2 C 0.55436(10) 0.6038(3) 0.5724(2) 0.0352(8) Uani 1 1 d . U . . .
B2 B 0.2129(2) 0.7723(6) 0.6879(6) 0.097(3) Uani 1 1 d . U . . .
C3 C 0.53079(11) 0.6056(3) 0.5157(2) 0.0376(9) Uani 1 1 d . U . . .
H3 H 0.536699 0.607663 0.469267 0.045 Uiso 1 1 calc R U . . .
C4 C 0.49870(10) 0.6043(2) 0.5289(2) 0.0340(8) Uani 1 1 d . U . . .
C5 C 0.49057(10) 0.6011(2) 0.5965(2) 0.0314(8) Uani 1 1 d . U . . .
H5 H 0.468358 0.600401 0.604908 0.038 Uiso 1 1 calc R U . . .
N6 N 0.51343(8) 0.59900(18) 0.65092(17) 0.0287(6) Uani 1 1 d . U . . .
C6 C 0.7799(5) 0.9505(12) 0.4301(10) 0.259(10) Uani 1 1 d D U . . .
H6A H 0.771451 0.993854 0.398158 0.389 Uiso 1 1 calc R U . . .
H6B H 0.762226 0.913703 0.439779 0.389 Uiso 1 1 calc R U . . .
H6C H 0.796589 0.919540 0.408556 0.389 Uiso 1 1 calc R U . . .
N7 N 0.68314(11) 0.7839(3) 0.6632(2) 0.0491(10) Uani 1 1 d . U . . .
C7 C 0.7989(4) 0.9490(7) 0.5513(9) 0.166(5) Uani 1 1 d D U . . .
H7 H 0.809019 0.981244 0.588187 0.199 Uiso 1 1 calc R U . . .
N8 N 0.32638(10) 0.7713(2) 0.6300(2) 0.0437(9) Uani 1 1 d . U . . .
F8 F 0.23893(14) 0.8162(4) 0.7033(4) 0.138(2) Uani 1 1 d . U . . .
N9 N 0.31367(10) 0.6543(2) 0.7356(2) 0.0455(9) Uani 1 1 d . U . . .
F9 F 0.2090(2) 0.7408(6) 0.7614(6) 0.209(4) Uani 1 1 d . U . . .
N11 N 0.67005(11) 0.8989(2) 0.7707(2) 0.0498(10) Uani 1 1 d . U . . .
C11 C 0.8009(6) 1.0662(8) 0.4894(11) 0.333(12) Uani 1 1 d D U . . .
H11A H 0.805628 1.084028 0.537944 0.499 Uiso 1 1 calc R U . . .
H11B H 0.782848 1.098424 0.467150 0.499 Uiso 1 1 calc R U . . .
H11C H 0.820102 1.074227 0.464204 0.499 Uiso 1 1 calc R U . . .
N10 N 0.500000 0.4749(3) 0.750000 0.0268(9) Uani 1 2 d S TU P . .
F11 F 0.18594(12) 0.8081(4) 0.6686(3) 0.129(2) Uani 1 1 d . U . . .
N12 N 0.500000 0.7210(3) 0.750000 0.0292(9) Uani 1 2 d S TU P . .
F12 F 0.22008(19) 0.7114(5) 0.6476(4) 0.222(5) Uani 1 1 d . U . . .
C13 C 0.47322(11) 0.6068(3) 0.4686(2) 0.0382(9) Uani 1 1 d . U . . .
N13 N 0.40920(10) 0.5599(3) 0.6504(2) 0.0480(9) Uani 1 1 d . U . . .
C14 C 0.58966(11) 0.6057(3) 0.5634(2) 0.0424(10) Uani 1 1 d . U . . .
O14 O 0.42662(10) 0.6022(3) 0.6945(2) 0.0680(11) Uani 1 1 d . U . . .
C15 C 0.41790(12) 0.6288(4) 0.4340(2) 0.0505(12) Uani 1 1 d . U . . .
H15A H 0.415396 0.576784 0.407675 0.061 Uiso 1 1 calc R U . . .
H15B H 0.422270 0.673135 0.401130 0.061 Uiso 1 1 calc R U . . .
O15 O 0.42304(10) 0.5038(3) 0.6208(2) 0.0650(10) Uani 1 1 d . U . . .
C18 C 0.35724(12) 0.7523(3) 0.5325(3) 0.0473(11) Uani 1 1 d . U . . .
C17 C 0.38865(13) 0.7308(3) 0.5043(3) 0.0529(12) Uani 1 1 d . U . . .
H17A H 0.406131 0.730656 0.543128 0.063 Uiso 1 1 calc R U . . .
H17B H 0.393918 0.773243 0.470525 0.063 Uiso 1 1 calc R U . . .
O16 O 0.37958(9) 0.5726(3) 0.6368(2) 0.0695(11) Uani 1 1 d . U . . .
C16 C 0.38764(11) 0.6472(3) 0.4684(3) 0.0468(11) Uani 1 1 d . U . . .
H16A H 0.384513 0.604196 0.503350 0.056 Uiso 1 1 calc R U . . .
H16B H 0.368807 0.645453 0.432731 0.056 Uiso 1 1 calc R U . . .
C19 C 0.35416(12) 0.7552(3) 0.6034(3) 0.0458(11) Uani 1 1 d . U . . .
H19 H 0.372862 0.745256 0.634670 0.055 Uiso 1 1 calc R U . . .
N1D N 0.3344(3) 0.9829(5) 0.4615(5) 0.120(3) Uani 1 1 d . U . . .
O1D O 0.7920(2) 0.8774(6) 0.5629(5) 0.159(3) Uani 1 1 d D U . . .
C20 C 0.32937(14) 0.7677(4) 0.4877(3) 0.0579(13) Uani 1 1 d . U . . .
H20 H 0.330270 0.766194 0.438577 0.070 Uiso 1 1 calc R U . . .
C25 C 0.63231(19) 0.7870(5) 0.4909(3) 0.0762(18) Uani 1 1 d . U . . .
H25A H 0.631906 0.837105 0.461888 0.091 Uiso 1 1 calc R U . . .
H25B H 0.612480 0.786746 0.515778 0.091 Uiso 1 1 calc R U . . .
C24 C 0.63198(16) 0.7122(4) 0.4434(3) 0.0708(17) Uani 1 1 d . U . . .
H24A H 0.614117 0.718134 0.405783 0.085 Uiso 1 1 calc R U . . .
H24B H 0.652574 0.710331 0.421224 0.085 Uiso 1 1 calc R U . . .
C23 C 0.62786(13) 0.6339(4) 0.4804(3) 0.0621(15) Uani 1 1 d . U . . .
H23A H 0.631481 0.587133 0.449375 0.074 Uiso 1 1 calc R U . . .
H23B H 0.643633 0.630260 0.522210 0.074 Uiso 1 1 calc R U . . .
C22 C 0.29931(13) 0.7856(4) 0.5865(3) 0.0554(13) Uani 1 1 d . U . . .
H22 H 0.279331 0.796038 0.605325 0.067 Uiso 1 1 calc R U . . .
C21 C 0.30054(14) 0.7852(4) 0.5150(3) 0.0620(15) Uani 1 1 d . U . . .
H21 H 0.281636 0.796891 0.484815 0.074 Uiso 1 1 calc R U . . .
C27 C 0.66137(17) 0.7897(4) 0.5433(3) 0.0639(15) Uani 1 1 d . U . . .
C26 C 0.65806(15) 0.7816(3) 0.6149(3) 0.0533(12) Uani 1 1 d . U . . .
H26 H 0.636980 0.774203 0.629380 0.064 Uiso 1 1 calc R U . . .
C29 C 0.71804(19) 0.8038(5) 0.5739(4) 0.083(2) Uani 1 1 d . U . . .
H29 H 0.739383 0.812505 0.561276 0.099 Uiso 1 1 calc R U . . .
C28 C 0.69280(19) 0.8001(5) 0.5244(4) 0.0786(19) Uani 1 1 d . U . . .
H28 H 0.696416 0.804562 0.476551 0.094 Uiso 1 1 calc R U . . .
C30 C 0.71250(16) 0.7949(4) 0.6435(3) 0.0660(15) Uani 1 1 d . U . . .
H30 H 0.730410 0.796689 0.678140 0.079 Uiso 1 1 calc R U . . .
C2D C 0.3041(5) 0.9829(8) 0.4103(7) 0.212(7) Uani 1 1 d . U . . .
H2DA H 0.284918 0.977523 0.435979 0.318 Uiso 1 1 calc R U . . .
H2DB H 0.305024 0.936832 0.377929 0.318 Uiso 1 1 calc R U . . .
H2DC H 0.302918 1.034330 0.383981 0.318 Uiso 1 1 calc R U . . .
N2D N 0.7925(2) 0.9831(6) 0.4881(6) 0.127(3) Uani 1 1 d D U . . .
C31 C 0.47204(10) 0.4341(2) 0.7485(2) 0.0304(8) Uani 1 1 d . U . . .
H31 H 0.452302 0.463949 0.746637 0.036 Uiso 1 1 calc R U . . .
C32 C 0.47109(11) 0.3500(2) 0.7497(2) 0.0374(9) Uani 1 1 d . U . . .
C33 C 0.500000 0.3064(4) 0.750000 0.0445(15) Uani 1 2 d S TU P . .
H33 H 0.499999 0.248292 0.749999 0.053 Uiso 1 2 calc R U P . .
C34 C 0.43990(12) 0.3072(3) 0.7543(4) 0.0569(14) Uani 1 1 d . U . . .
C35 C 0.38313(10) 0.3212(3) 0.7488(2) 0.0378(9) Uani 1 1 d . U . . .
H35A H 0.379055 0.302906 0.796229 0.045 Uiso 1 1 calc R U . . .
H35B H 0.380988 0.273399 0.717171 0.045 Uiso 1 1 calc R U . . .
C36 C 0.35902(11) 0.3862(3) 0.7239(2) 0.0401(9) Uani 1 1 d . U . . .
H36A H 0.337425 0.360611 0.713983 0.048 Uiso 1 1 calc R U . . .
H36B H 0.365329 0.409543 0.679645 0.048 Uiso 1 1 calc R U . . .
C37 C 0.35663(11) 0.4554(3) 0.7767(2) 0.0414(10) Uani 1 1 d . U . . .
H37A H 0.352576 0.431468 0.822302 0.050 Uiso 1 1 calc R U . . .
H37B H 0.377616 0.484641 0.782825 0.050 Uiso 1 1 calc R U . . .
C38 C 0.32992(11) 0.5163(3) 0.7547(2) 0.0410(10) Uani 1 1 d . U . . .
C39 C 0.33641(11) 0.5991(3) 0.7548(2) 0.0413(10) Uani 1 1 d . U . . .
H39 H 0.357786 0.617323 0.768967 0.050 Uiso 1 1 calc R U . . .
C40 C 0.29868(13) 0.4902(3) 0.7339(3) 0.0604(14) Uani 1 1 d . U . . .
H40 H 0.293376 0.433652 0.733334 0.072 Uiso 1 1 calc R U . . .
C3D C 0.3694(4) 0.9772(10) 0.4440(8) 0.186(6) Uani 1 1 d . U . . .
H3DA H 0.382066 1.021428 0.467670 0.280 Uiso 1 1 calc R U . . .
H3DB H 0.370100 0.982335 0.393454 0.280 Uiso 1 1 calc R U . . .
H3DC H 0.378480 0.924284 0.459665 0.280 Uiso 1 1 calc R U . . .
C41 C 0.27538(13) 0.5485(4) 0.7139(4) 0.0705(17) Uani 1 1 d . U . . .
H41 H 0.253814 0.531975 0.699431 0.085 Uiso 1 1 calc R U . . .
C42 C 0.28331(13) 0.6290(4) 0.7149(4) 0.0640(15) Uani 1 1 d . U . . .
H42 H 0.267152 0.668432 0.700789 0.077 Uiso 1 1 calc R U . . .
C43 C 0.69575(15) 0.9482(3) 0.7855(3) 0.0631(15) Uani 1 1 d . U . . .
H43 H 0.716716 0.924594 0.793591 0.076 Uiso 1 1 calc R U . . .
C44 C 0.69254(17) 1.0314(4) 0.7891(4) 0.0780(19) Uani 1 1 d . U . . .
H44 H 0.711015 1.065161 0.799676 0.094 Uiso 1 1 calc R U . . .
C45 C 0.66220(17) 1.0655(3) 0.7773(4) 0.0706(17) Uani 1 1 d . U . . .
H45 H 0.659798 1.123260 0.778713 0.085 Uiso 1 1 calc R U . . .
C46 C 0.63494(15) 1.0162(3) 0.7634(3) 0.0606(14) Uani 1 1 d . U . . .
C47 C 0.64057(14) 0.9329(3) 0.7598(3) 0.0523(12) Uani 1 1 d . U . . .
H47 H 0.622528 0.897732 0.749084 0.063 Uiso 1 1 calc R U . . .
C48 C 0.60166(16) 1.0516(4) 0.7514(4) 0.0674(15) Uani 1 1 d . U . . .
H48A H 0.587171 1.010270 0.727238 0.081 Uiso 1 1 calc R U . . .
H48B H 0.602373 1.099335 0.719903 0.081 Uiso 1 1 calc R U . . .
C49 C 0.58710(16) 1.0786(3) 0.8174(4) 0.0690(16) Uani 1 1 d . U . . .
H49A H 0.602670 1.115167 0.844386 0.083 Uiso 1 1 calc R U . . .
H49B H 0.567197 1.110654 0.804001 0.083 Uiso 1 1 calc R U . . .
C50 C 0.57887(15) 1.0092(3) 0.8629(3) 0.0663(16) Uani 1 1 d . U . . .
H50A H 0.597882 0.972968 0.873005 0.080 Uiso 1 1 calc R U . . .
H50B H 0.572176 1.030041 0.907673 0.080 Uiso 1 1 calc R U . . .
C4D C 0.3340(4) 0.9889(10) 0.5334(8) 0.164(5) Uani 1 1 d D U . . .
H4D H 0.351483 0.989700 0.568960 0.197 Uiso 1 1 calc R U . . .
C51 C 0.55097(13) 0.8854(3) 0.8350(3) 0.0476(11) Uani 1 1 d . U . . .
C52 C 0.500000 0.8908(3) 0.750000 0.0395(14) Uani 1 2 d S TU P . .
H52 H 0.499999 0.948945 0.750003 0.047 Uiso 1 2 calc R U P . .
C53 C 0.52365(11) 0.8471(3) 0.7899(2) 0.0375(9) Uani 1 1 d . U . . .
C54 C 0.52293(11) 0.7630(2) 0.7891(2) 0.0344(9) Uani 1 1 d . U . . .
H54 H 0.539128 0.733625 0.817084 0.041 Uiso 1 1 calc R U . . .
O55 O 0.47887(9) 0.5955(3) 0.40901(17) 0.0554(9) Uani 1 1 d . U . . .
O56 O 0.44435(8) 0.6224(2) 0.48879(16) 0.0477(8) Uani 1 1 d . U . . .
O57 O 0.59467(8) 0.6322(3) 0.50074(18) 0.0589(10) Uani 1 1 d . U . . .
O58 O 0.61003(9) 0.5877(3) 0.6076(2) 0.0754(13) Uani 1 1 d . U . . .
O59 O 0.55219(10) 0.9642(2) 0.8248(2) 0.0630(11) Uani 1 1 d . U . . .
O60 O 0.56867(12) 0.8483(2) 0.8750(3) 0.0866(16) Uani 1 1 d . U . . .
O5D O 0.3042(4) 0.9929(12) 0.5385(9) 0.304(8) Uani 1 1 d D U . . .
O61 O 0.41538(7) 0.35532(18) 0.74987(18) 0.0408(7) Uani 1 1 d . U . . .
O62 O 0.43807(12) 0.2355(3) 0.7740(4) 0.106(2) Uani 1 1 d . U . . .
B1A B 0.4429(8) 0.8506(18) 0.8973(16) 0.058(5) Uiso 0.544(12) 1 d . U P A 1
F1A F 0.4412(6) 0.8410(17) 0.9653(13) 0.235(9) Uiso 0.544(12) 1 d . U P A 1
F2A F 0.4239(3) 0.7806(7) 0.8896(6) 0.122(4) Uiso 0.544(12) 1 d . U P A 1
F3A F 0.4349(4) 0.8934(9) 0.8351(9) 0.164(6) Uiso 0.544(12) 1 d . U P A 1
F4A F 0.4727(4) 0.8081(9) 0.8961(8) 0.153(5) Uiso 0.544(12) 1 d . U P A 1
B1B B 0.4421(15) 0.843(4) 0.891(3) 0.091(9) Uiso 0.456(12) 1 d . U P A 2
F1B F 0.4349(4) 0.8873(11) 0.9564(8) 0.133(5) Uiso 0.456(12) 1 d . U P A 2
F2B F 0.4656(4) 0.9051(10) 0.8901(9) 0.160(7) Uiso 0.456(12) 1 d . U P A 2
F3B F 0.4153(6) 0.8684(15) 0.8602(12) 0.200(8) Uiso 0.456(12) 1 d . U P A 2
F4B F 0.4514(5) 0.7859(11) 0.8706(9) 0.148(6) Uiso 0.456(12) 1 d . U P A 2
O1 O 0.4976(4) 0.1072(8) 0.7998(7) 0.237(6) Uani 1 1 d D U . B -3
N1 N 0.4845(4) 0.1233(8) 0.9112(6) 0.168(4) Uani 1 1 d D U . B -3
C8 C 0.4691(5) 0.1102(14) 0.9710(11) 0.267(9) Uani 1 1 d . U . B -3
H8A H 0.445635 0.107439 0.958827 0.400 Uiso 1 1 calc R U . B -3
H8B H 0.474099 0.155238 1.003875 0.400 Uiso 1 1 calc R U . B -3
H8C H 0.476658 0.058483 0.992720 0.400 Uiso 1 1 calc R U . B -3
C9 C 0.5100(6) 0.1899(12) 0.9265(10) 0.239(8) Uani 1 1 d . U . B -3
H9A H 0.524623 0.190727 0.889331 0.359 Uiso 1 1 calc R U . B -3
H9B H 0.522492 0.178525 0.971264 0.359 Uiso 1 1 calc R U . B -3
H9C H 0.499297 0.243141 0.928727 0.359 Uiso 1 1 calc R U . B -3
C10 C 0.4875(5) 0.0880(10) 0.8570(8) 0.192(6) Uani 1 1 d D U . B -3
H10 H 0.480396 0.032730 0.857810 0.230 Uiso 1 1 calc R U . B -3


_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 N12 2.009(4) . ?
Pd1 N10 2.013(4) . ?
Pd1 N6 2.037(3) 2_656 ?
Pd1 N6 2.037(3) . ?
C1 N6 1.343(5) . ?
C1 C2 1.378(6) . ?
C1 H1 0.9500 . ?
Pd2 N8 2.016(4) 2_656 ?
Pd2 N11 2.024(4) . ?
Pd2 N7 2.027(4) . ?
Pd2 N9 2.034(4) 2_656 ?
C2 C3 1.394(6) . ?
C2 C14 1.490(6) . ?
B2 F11 1.286(9) . ?
B2 F8 1.305(11) . ?
B2 F12 1.314(9) . ?
B2 F9 1.529(15) . ?
C3 C4 1.378(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(6) . ?
C4 C13 1.494(6) . ?
C5 N6 1.345(5) . ?
C5 H5 0.9500 . ?
C6 N2D 1.300(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N7 C30 1.320(8) . ?
N7 C26 1.329(7) . ?
C7 O1D 1.230(8) . ?
C7 N2D 1.341(16) . ?
C7 H7 0.9500 . ?
N8 C19 1.330(7) . ?
N8 C22 1.356(6) . ?
N9 C39 1.332(6) . ?
N9 C42 1.348(7) . ?
N11 C47 1.340(7) . ?
N11 C43 1.344(7) . ?
C11 N2D 1.402(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N10 C31 1.335(4) 2_656 ?
N10 C31 1.335(4) . ?
N12 C54 1.343(5) 2_656 ?
N12 C54 1.343(5) . ?
C13 O55 1.207(5) . ?
C13 O56 1.318(6) . ?
N13 O15 1.247(6) . ?
N13 O16 1.249(6) . ?
N13 O14 1.267(6) . ?
C14 O58 1.178(6) . ?
C14 O57 1.316(6) . ?
C15 O56 1.451(5) . ?
C15 C16 1.503(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C18 C19 1.382(7) . ?
C18 C20 1.398(7) . ?
C18 C17 1.499(7) . ?
C17 C16 1.530(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C19 H19 0.9500 . ?
N1D C4D 1.390(17) . ?
N1D C2D 1.521(15) . ?
N1D C3D 1.522(16) . ?
C20 C21 1.380(8) . ?
C20 H20 0.9500 . ?
C25 C27 1.497(9) . ?
C25 C24 1.526(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C24 C23 1.482(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 O57 1.466(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C22 C21 1.382(8) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C27 C28 1.396(10) . ?
C27 C26 1.403(8) . ?
C26 H26 0.9500 . ?
C29 C28 1.348(10) . ?
C29 C30 1.389(9) . ?
C29 H29 0.9500 . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C31 C32 1.376(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(5) . ?
C32 C34 1.480(6) . ?
C33 H33 0.9500 . ?
C34 O62 1.234(7) . ?
C34 O61 1.282(6) . ?
C35 O61 1.446(5) . ?
C35 C36 1.505(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.530(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.520(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.379(7) . ?
C38 C40 1.386(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(8) . ?
C40 H40 0.9500 . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
C41 C42 1.357(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.369(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(8) . ?
C46 C48 1.494(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.522(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.493(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O59 1.466(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C4D O5D 1.248(9) . ?
C4D H4D 0.9500 . ?
C51 O60 1.180(6) . ?
C51 O59 1.305(6) . ?
C51 C53 1.498(6) . ?
C52 C53 1.385(5) 2_656 ?
C52 C53 1.385(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(6) . ?
C54 H54 0.9500 . ?
B1A F1A 1.33(4) . ?
B1A F2A 1.39(3) . ?
B1A F3A 1.40(4) . ?
B1A F4A 1.42(4) . ?
B1B F4B 1.10(5) . ?
B1B F3B 1.28(6) . ?
B1B F2B 1.41(6) . ?
B1B F1B 1.50(6) . ?
O1 C10 1.253(9) . ?
N1 C10 1.209(13) . ?
N1 C8 1.387(19) . ?
N1 C9 1.53(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?

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
N12 Pd1 N10 180.0 . . ?
N12 Pd1 N6 89.58(8) . 2_656 ?
N10 Pd1 N6 90.42(8) . 2_656 ?
N12 Pd1 N6 89.57(8) . . ?
N10 Pd1 N6 90.43(8) . . ?
N6 Pd1 N6 179.15(17) 2_656 . ?
N6 C1 C2 121.8(4) . . ?
N6 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
N8 Pd2 N11 88.62(17) 2_656 . ?
N8 Pd2 N7 176.71(16) 2_656 . ?
N11 Pd2 N7 90.77(17) . . ?
N8 Pd2 N9 90.43(16) 2_656 2_656 ?
N11 Pd2 N9 177.10(17) . 2_656 ?
N7 Pd2 N9 90.02(17) . 2_656 ?
C1 C2 C3 119.2(4) . . ?
C1 C2 C14 118.7(4) . . ?
C3 C2 C14 122.2(4) . . ?
F11 B2 F8 119.5(9) . . ?
F11 B2 F12 114.3(6) . . ?
F8 B2 F12 108.9(9) . . ?
F11 B2 F9 104.7(9) . . ?
F8 B2 F9 97.7(7) . . ?
F12 B2 F9 110.0(10) . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 C13 121.1(4) . . ?
C3 C4 C13 118.7(4) . . ?
N6 C5 C4 121.3(4) . . ?
N6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C1 N6 C5 119.3(3) . . ?
C1 N6 Pd1 121.0(3) . . ?
C5 N6 Pd1 119.7(3) . . ?
N2D C6 H6A 109.5 . . ?
N2D C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2D C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C30 N7 C26 118.9(5) . . ?
C30 N7 Pd2 119.5(4) . . ?
C26 N7 Pd2 121.5(4) . . ?
O1D C7 N2D 122.0(15) . . ?
O1D C7 H7 119.0 . . ?
N2D C7 H7 119.0 . . ?
C19 N8 C22 119.5(4) . . ?
C19 N8 Pd2 122.3(3) . 2_656 ?
C22 N8 Pd2 118.2(4) . 2_656 ?
C39 N9 C42 119.4(4) . . ?
C39 N9 Pd2 122.6(3) . 2_656 ?
C42 N9 Pd2 117.9(3) . 2_656 ?
C47 N11 C43 118.6(5) . . ?
C47 N11 Pd2 122.3(3) . . ?
C43 N11 Pd2 119.1(4) . . ?
N2D C11 H11A 109.5 . . ?
N2D C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2D C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C31 N10 C31 120.1(5) 2_656 . ?
C31 N10 Pd1 119.9(2) 2_656 . ?
C31 N10 Pd1 119.9(2) . . ?
C54 N12 C54 118.7(5) 2_656 . ?
C54 N12 Pd1 120.7(2) 2_656 . ?
C54 N12 Pd1 120.7(2) . . ?
O55 C13 O56 124.9(4) . . ?
O55 C13 C4 123.2(4) . . ?
O56 C13 C4 111.9(4) . . ?
O15 N13 O16 120.8(5) . . ?
O15 N13 O14 116.7(4) . . ?
O16 N13 O14 122.5(5) . . ?
O58 C14 O57 125.4(5) . . ?
O58 C14 C2 123.7(4) . . ?
O57 C14 C2 110.8(4) . . ?
O56 C15 C16 107.4(4) . . ?
O56 C15 H15A 110.2 . . ?
C16 C15 H15A 110.2 . . ?
O56 C15 H15B 110.2 . . ?
C16 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C19 C18 C20 117.0(5) . . ?
C19 C18 C17 122.0(4) . . ?
C20 C18 C17 121.0(5) . . ?
C18 C17 C16 112.7(4) . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C15 C16 C17 112.9(4) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N8 C19 C18 123.4(4) . . ?
N8 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C4D N1D C2D 123.9(13) . . ?
C4D N1D C3D 109.1(11) . . ?
C2D N1D C3D 127.0(12) . . ?
C21 C20 C18 119.8(5) . . ?
C21 C20 H20 120.1 . . ?
C18 C20 H20 120.1 . . ?
C27 C25 C24 112.9(6) . . ?
C27 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C27 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C23 C24 C25 113.5(5) . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O57 C23 C24 107.4(5) . . ?
O57 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
O57 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
N8 C22 C21 120.5(5) . . ?
N8 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C20 C21 C22 119.7(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C28 C27 C26 116.6(6) . . ?
C28 C27 C25 122.6(6) . . ?
C26 C27 C25 120.8(6) . . ?
N7 C26 C27 122.9(6) . . ?
N7 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C28 C29 C30 119.3(7) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C28 C27 120.2(6) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
N7 C30 C29 122.2(6) . . ?
N7 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
N1D C2D H2DA 109.5 . . ?
N1D C2D H2DB 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
N1D C2D H2DC 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
C6 N2D C7 129.7(13) . . ?
C6 N2D C11 119.4(12) . . ?
C7 N2D C11 110.9(11) . . ?
N10 C31 C32 121.6(4) . . ?
N10 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C33 119.0(4) . . ?
C31 C32 C34 120.0(4) . . ?
C33 C32 C34 121.0(4) . . ?
C32 C33 C32 118.6(5) . 2_656 ?
C32 C33 H33 120.7 . . ?
C32 C33 H33 120.7 2_656 . ?
O62 C34 O61 122.1(5) . . ?
O62 C34 C32 123.1(5) . . ?
O61 C34 C32 113.4(4) . . ?
O61 C35 C36 108.5(3) . . ?
O61 C35 H35A 110.0 . . ?
C36 C35 H35A 110.0 . . ?
O61 C35 H35B 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 C37 113.0(4) . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C36 113.0(4) . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C40 118.6(4) . . ?
C39 C38 C37 120.4(4) . . ?
C40 C38 C37 121.0(4) . . ?
N9 C39 C38 122.1(4) . . ?
N9 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C41 C40 C38 118.5(5) . . ?
C41 C40 H40 120.8 . . ?
C38 C40 H40 120.8 . . ?
N1D C3D H3DA 109.5 . . ?
N1D C3D H3DB 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
N1D C3D H3DC 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
C42 C41 C40 120.1(5) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
N9 C42 C41 121.3(5) . . ?
N9 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
N11 C43 C44 121.8(6) . . ?
N11 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C45 119.1(6) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C44 C45 C46 120.7(5) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 116.1(6) . . ?
C47 C46 C48 122.1(5) . . ?
C45 C46 C48 121.8(5) . . ?
N11 C47 C46 123.7(5) . . ?
N11 C47 H47 118.2 . . ?
C46 C47 H47 118.2 . . ?
C46 C48 C49 114.6(5) . . ?
C46 C48 H48A 108.6 . . ?
C49 C48 H48A 108.6 . . ?
C46 C48 H48B 108.6 . . ?
C49 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C50 C49 C48 113.6(5) . . ?
C50 C49 H49A 108.9 . . ?
C48 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C48 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
O59 C50 C49 106.9(5) . . ?
O59 C50 H50A 110.3 . . ?
C49 C50 H50A 110.3 . . ?
O59 C50 H50B 110.3 . . ?
C49 C50 H50B 110.3 . . ?
H50A C50 H50B 108.6 . . ?
O5D C4D N1D 100.9(17) . . ?
O5D C4D H4D 129.6 . . ?
N1D C4D H4D 129.6 . . ?
O60 C51 O59 125.0(5) . . ?
O60 C51 C53 123.7(4) . . ?
O59 C51 C53 111.3(4) . . ?
C53 C52 C53 117.9(5) 2_656 . ?
C53 C52 H52 121.0 2_656 . ?
C53 C52 H52 121.0 . . ?
C54 C53 C52 119.8(4) . . ?
C54 C53 C51 116.0(4) . . ?
C52 C53 C51 124.3(4) . . ?
N12 C54 C53 122.0(4) . . ?
N12 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C13 O56 C15 116.4(4) . . ?
C14 O57 C23 119.0(4) . . ?
C51 O59 C50 117.2(4) . . ?
C34 O61 C35 119.4(3) . . ?
F1A B1A F2A 86(2) . . ?
F1A B1A F3A 151(3) . . ?
F2A B1A F3A 104(2) . . ?
F1A B1A F4A 95(2) . . ?
F2A B1A F4A 94.6(19) . . ?
F3A B1A F4A 112(2) . . ?
F4B B1B F3B 115(5) . . ?
F4B B1B F2B 110(5) . . ?
F3B B1B F2B 109(4) . . ?
F4B B1B F1B 144(5) . . ?
F3B B1B F1B 90(4) . . ?
F2B B1B F1B 82(3) . . ?
C10 N1 C8 137.3(19) . . ?
C10 N1 C9 112.5(18) . . ?
C8 N1 C9 108.4(15) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 O1 135.0(19) . . ?
N1 C10 H10 112.5 . . ?
O1 C10 H10 112.5 . . ?

_refine_diff_density_max         2.348
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.117







_vrf_PLAT306_NO32_BF44           
;
RESPONSE: Caused by highly disordered H atom.
;















####################################################################### 
# 
# 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_NO32ClO44
_database_code_depnum_ccdc_archive 'CCDC 1991139'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-09 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            'C112 H128 Cl4 N14 O42 Pd3 S4'
_chemical_formula_weight         2931.52

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

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

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

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

_cell_length_a                   14.016(5)
_cell_length_b                   16.030(6)
_cell_length_c                   18.468(7)
_cell_angle_alpha                66.969(2)
_cell_angle_beta                 86.217(3)
_cell_angle_gamma                70.922(3)
_cell_volume                     3600(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7878
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.75

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.581
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5685
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43027
_diffrn_reflns_av_unetI/netI     0.2698
_diffrn_reflns_av_R_equivalents  0.2015
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.630
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             13236
_reflns_number_gt                5381
_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       'Bruker APEXIII'
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    'Mercury 3.10'
_computing_publication_material  CIFTAB
_refine_special_details          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)+(0.0581P)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         13236
_refine_ls_number_parameters     839
_refine_ls_number_restraints     797
_refine_ls_R_factor_all          0.2143
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.1824
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.953
_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
N1 N 0.7200(5) 0.8436(5) 0.0715(4) 0.0403(18) Uani 1 1 d . U . . .
O1 O 0.6063(5) 0.6077(5) 0.1856(4) 0.073(2) Uani 1 1 d . U . . .
C1 C 0.7624(7) 0.8797(6) 0.0019(5) 0.048(2) Uani 1 1 d . U . . .
H1 H 0.830577 0.878426 0.002775 0.058 Uiso 1 1 calc R U . . .
S1 S 1.08592(19) 0.87289(18) 0.04025(15) 0.0556(7) Uani 1 1 d . U . . .
Pd01 Pd 0.500000 0.500000 0.500000 0.0296(3) Uani 1 2 d S . P . .
N2 N 0.4405(5) 0.5416(4) 0.3881(4) 0.0343(18) Uani 1 1 d . U . . .
O2 O 0.4615(4) 0.6729(4) 0.1123(3) 0.0519(17) Uani 1 1 d . U . . .
C2 C 0.7071(7) 0.9178(6) -0.0691(5) 0.049(2) Uani 1 1 d . U . . .
H2 H 0.736728 0.944119 -0.116821 0.059 Uiso 1 1 calc R U . . .
Pd02 Pd 0.19493(5) 0.21087(5) 0.82582(4) 0.0386(2) Uani 1 1 d . . . . .
N3 N 0.1069(5) 0.2632(4) 0.7254(4) 0.0340(17) Uani 1 1 d . U . . .
O3 O 0.1732(4) 0.5512(4) 0.2350(3) 0.0532(18) Uani 1 1 d . U . . .
C3 C 0.6067(7) 0.9179(6) -0.0715(5) 0.052(3) Uani 1 1 d . U . . .
H3 H 0.568608 0.943501 -0.120525 0.063 Uiso 1 1 calc R U . . .
N4 N 0.1376(5) 0.3386(5) 0.8353(4) 0.0380(18) Uani 1 1 d . U . . .
O4 O 0.2074(4) 0.4517(4) 0.3634(3) 0.0449(16) Uani 1 1 d . U . . .
C4 C 0.5644(7) 0.8799(6) -0.0008(5) 0.045(2) Uani 1 1 d . U . . .
N5 N 0.4654(5) 0.6365(4) 0.4939(4) 0.0293(17) Uani 1 1 d . U . . .
O5 O 0.6648(5) 0.7929(4) 0.4106(4) 0.0558(18) Uani 1 1 d . U . . .
C5 C 0.6239(6) 0.8447(6) 0.0687(5) 0.041(2) Uani 1 1 d . U . . .
H5 H 0.594942 0.820033 0.117226 0.049 Uiso 1 1 calc R U . . .
N6 N 0.7541(5) 0.9197(5) 0.1825(4) 0.0364(18) Uani 1 1 d . U . . .
O6 O 0.5561(4) 0.9142(4) 0.4407(3) 0.0440(16) Uani 1 1 d . U . . .
C6 C 0.4580(7) 0.8738(7) -0.0009(5) 0.053(3) Uani 1 1 d . U . . .
H6A H 0.432333 0.864706 0.051962 0.063 Uiso 1 1 calc R U . . .
H6AB H 0.412392 0.934927 -0.039412 0.063 Uiso 1 1 calc R U . . .
O7 O 0.2480(5) 0.8712(4) 0.5829(4) 0.0587(19) Uani 1 1 d . U . . .
C7 C 0.4561(7) 0.7915(7) -0.0220(5) 0.058(3) Uani 1 1 d . U . . .
H7A H 0.485095 0.799368 -0.073636 0.069 Uiso 1 1 calc R U . . .
H7AB H 0.384764 0.795720 -0.027878 0.069 Uiso 1 1 calc R U . . .
C8 C 0.5150(7) 0.6904(7) 0.0394(5) 0.054(3) Uani 1 1 d . U . . .
H8A H 0.518986 0.641080 0.018661 0.064 Uiso 1 1 calc R U . . .
H8AB H 0.584758 0.686827 0.050319 0.064 Uiso 1 1 calc R U . . .
O8 O 0.2252(4) 0.7299(4) 0.6112(3) 0.0420(15) Uani 1 1 d . U . . .
O9 O 0.9877(4) 0.8625(4) 0.0727(4) 0.0524(17) Uani 1 1 d . U . . .
C9 C 0.5184(8) 0.6251(6) 0.1798(5) 0.042(2) Uani 1 1 d . U . . .
C10 C 0.4894(6) 0.5754(5) 0.3239(5) 0.032(2) Uani 1 1 d . U . . .
H10 H 0.550104 0.586804 0.330332 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4542(6) 0.5948(5) 0.2472(5) 0.0314(19) Uani 1 1 d . U . . .
C12 C 0.3666(6) 0.5771(5) 0.2392(5) 0.037(2) Uani 1 1 d . U . . .
H12 H 0.339991 0.590199 0.188473 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3172(6) 0.5399(6) 0.3061(5) 0.034(2) Uani 1 1 d . U . . .
C14 C 0.3552(6) 0.5232(5) 0.3797(5) 0.035(2) Uani 1 1 d . U . . .
H14 H 0.320826 0.498372 0.425006 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2242(7) 0.5162(6) 0.2964(6) 0.041(2) Uani 1 1 d . U . . .
C16 C 0.1195(7) 0.4218(7) 0.3622(5) 0.049(2) Uani 1 1 d . U . . .
H16A H 0.125805 0.392207 0.323272 0.059 Uiso 1 1 calc R U . . .
H16B H 0.056424 0.477676 0.347908 0.059 Uiso 1 1 calc R U . . .
C17 C 0.1180(7) 0.3503(6) 0.4440(5) 0.045(2) Uani 1 1 d . U . . .
H17A H 0.177908 0.292080 0.454793 0.054 Uiso 1 1 calc R U . . .
H17B H 0.056795 0.331312 0.447190 0.054 Uiso 1 1 calc R U . . .
C18 C 0.1182(6) 0.3899(6) 0.5069(5) 0.039(2) Uani 1 1 d . U . . .
H18A H 0.188517 0.385240 0.517372 0.047 Uiso 1 1 calc R U . . .
H18B H 0.077369 0.458909 0.485097 0.047 Uiso 1 1 calc R U . . .
C19 C 0.1390(6) 0.3039(5) 0.6541(5) 0.034(2) Uani 1 1 d . U . . .
H19 H 0.205760 0.307113 0.651059 0.040 Uiso 1 1 calc R U . . .
C20 C 0.0783(6) 0.3418(6) 0.5841(5) 0.038(2) Uani 1 1 d . U . . .
C21 C -0.0188(7) 0.3356(6) 0.5912(5) 0.041(2) Uani 1 1 d . U . . .
H21 H -0.062808 0.360912 0.545208 0.049 Uiso 1 1 calc R U . . .
C22 C -0.0521(7) 0.2935(6) 0.6640(5) 0.044(2) Uani 1 1 d . U . . .
H22 H -0.117875 0.287974 0.668099 0.052 Uiso 1 1 calc R U . . .
C23 C 0.0115(7) 0.2588(6) 0.7315(5) 0.042(2) Uani 1 1 d . U . . .
H23 H -0.012047 0.232100 0.782012 0.051 Uiso 1 1 calc R U . . .
C24 C 0.8087(7) 0.9778(6) 0.1519(5) 0.043(2) Uani 1 1 d . U . . .
H24 H 0.865996 0.959507 0.124161 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7826(7) 1.0652(7) 0.1600(5) 0.051(3) Uani 1 1 d . U . . .
H25 H 0.822579 1.105816 0.138499 0.061 Uiso 1 1 calc R U . . .
C26 C 0.6973(7) 1.0933(6) 0.1999(5) 0.046(2) Uani 1 1 d . U . . .
H26 H 0.678741 1.152999 0.205397 0.055 Uiso 1 1 calc R U . . .
C27 C 0.6397(6) 1.0315(6) 0.2318(5) 0.039(2) Uani 1 1 d . U . . .
C28 C 0.6710(7) 0.9460(6) 0.2206(5) 0.041(2) Uani 1 1 d . U . . .
H28 H 0.632309 0.903940 0.240729 0.049 Uiso 1 1 calc R U . . .
C29 C 0.5458(7) 1.0603(6) 0.2733(5) 0.048(2) Uani 1 1 d . U . . .
H29A H 0.510490 1.012686 0.284602 0.057 Uiso 1 1 calc R U . . .
H29B H 0.499807 1.123088 0.237177 0.057 Uiso 1 1 calc R U . . .
C30 C 0.5657(7) 1.0681(6) 0.3502(5) 0.045(2) Uani 1 1 d . U . . .
H30A H 0.500204 1.095362 0.369619 0.054 Uiso 1 1 calc R U . . .
H30B H 0.604453 1.112869 0.339737 0.054 Uiso 1 1 calc R U . . .
C31 C 0.6249(6) 0.9709(6) 0.4148(5) 0.041(2) Uani 1 1 d . U . . .
H31A H 0.685148 0.937334 0.393628 0.050 Uiso 1 1 calc R U . . .
H31B H 0.647602 0.980611 0.459653 0.050 Uiso 1 1 calc R U . . .
C32 C 0.5869(7) 0.8264(7) 0.4374(5) 0.041(2) Uani 1 1 d . U . . .
C33 C 0.5282(6) 0.6887(6) 0.4645(5) 0.032(2) Uani 1 1 d . U . . .
H33 H 0.585655 0.664560 0.439308 0.039 Uiso 1 1 calc R U . . .
C34 C 0.5117(6) 0.7762(6) 0.4699(5) 0.034(2) Uani 1 1 d . U . . .
C35 C 0.4268(6) 0.8113(6) 0.5062(5) 0.035(2) Uani 1 1 d . U . . .
H35 H 0.413110 0.871310 0.510223 0.042 Uiso 1 1 calc R U . . .
C36 C 0.3625(6) 0.7583(6) 0.5362(5) 0.036(2) Uani 1 1 d . U . . .
C37 C 0.3843(6) 0.6703(6) 0.5294(5) 0.033(2) Uani 1 1 d . U . . .
H37 H 0.340491 0.633421 0.550541 0.040 Uiso 1 1 calc R U . . .
C38 C 0.2730(7) 0.7943(7) 0.5782(5) 0.039(2) Uani 1 1 d . U . . .
C39 C 0.1375(6) 0.7566(6) 0.6562(5) 0.043(2) Uani 1 1 d . U . . .
H39A H 0.084099 0.814598 0.621275 0.052 Uiso 1 1 calc R U . . .
H39B H 0.158231 0.770015 0.699574 0.052 Uiso 1 1 calc R U . . .
C40 C 0.0983(6) 0.6712(5) 0.6893(5) 0.041(2) Uani 1 1 d . U . . .
H40A H 0.034484 0.689054 0.714487 0.049 Uiso 1 1 calc R U . . .
H40B H 0.083294 0.655430 0.645494 0.049 Uiso 1 1 calc R U . . .
C41 C 0.1743(6) 0.5836(6) 0.7493(5) 0.043(2) Uani 1 1 d . U . . .
H41A H 0.200407 0.603220 0.786415 0.051 Uiso 1 1 calc R U . . .
H41B H 0.232216 0.558119 0.721507 0.051 Uiso 1 1 calc R U . . .
C42 C 0.1697(6) 0.4147(6) 0.7910(5) 0.041(2) Uani 1 1 d . U . . .
H42 H 0.220158 0.405969 0.755219 0.049 Uiso 1 1 calc R U . . .
C43 C 0.1315(7) 0.5042(6) 0.7960(5) 0.044(2) Uani 1 1 d . U . . .
C44 C 0.0575(8) 0.5163(7) 0.8475(6) 0.073(3) Uani 1 1 d . U . . .
H44 H 0.029476 0.575747 0.853274 0.087 Uiso 1 1 calc R U . . .
C45 C 0.0248(9) 0.4380(8) 0.8912(6) 0.079(3) Uani 1 1 d . U . . .
H45 H -0.026961 0.445051 0.926329 0.095 Uiso 1 1 calc R U . . .
C46 C 0.0665(8) 0.3511(7) 0.8841(6) 0.061(3) Uani 1 1 d . U . . .
H46 H 0.043411 0.299182 0.914931 0.073 Uiso 1 1 calc R U . . .
C47 C 1.1730(7) 0.7533(7) 0.0684(7) 0.084(4) Uani 1 1 d . U . . .
H47A H 1.240853 0.755728 0.053946 0.126 Uiso 1 1 calc R U . . .
H47B H 1.151517 0.720080 0.041225 0.126 Uiso 1 1 calc R U . . .
H47C H 1.174252 0.718565 0.125599 0.126 Uiso 1 1 calc R U . . .
C48 C 1.1381(9) 0.9087(9) 0.1034(7) 0.101(4) Uani 1 1 d . U . . .
H48A H 1.206424 0.909464 0.088651 0.151 Uiso 1 1 calc R U . . .
H48B H 1.141502 0.863410 0.158065 0.151 Uiso 1 1 calc R U . . .
H48C H 1.095407 0.973108 0.098268 0.151 Uiso 1 1 calc R U . . .
Cl1A Cl 1.0409(3) 0.7561(2) -0.12040(19) 0.0829(10) Uani 1 1 d . U . . .
Cl3A Cl 0.4220(2) 0.83215(19) 0.25670(15) 0.0579(7) Uani 1 1 d . U . . .
O4A O 0.9972(8) 0.8328(7) -0.0933(5) 0.133(4) Uani 1 1 d . U . . .
O5A O 1.0644(9) 0.6631(7) -0.0566(5) 0.154(4) Uani 1 1 d . U . . .
O6A O 0.9718(7) 0.7618(7) -0.1787(6) 0.122(3) Uani 1 1 d . U . . .
O7A O 1.1346(6) 0.7631(6) -0.1550(5) 0.099(3) Uani 1 1 d . U . . .
O11A O 0.3744(6) 0.8466(6) 0.1858(4) 0.103(3) Uani 1 1 d . U . . .
O12A O 0.4091(7) 0.9199(5) 0.2624(5) 0.108(3) Uani 1 1 d . U . . .
O13A O 0.3810(5) 0.7726(4) 0.3216(4) 0.068(2) Uani 1 1 d . U . . .
O14A O 0.5289(6) 0.7853(6) 0.2567(5) 0.111(3) Uani 1 1 d . U . . .
O1B O 0.1359(5) 0.5202(4) 0.5996(3) 0.0445(16) Uani 1 1 d . U . . .
N1B N 0.2219(7) 0.5084(7) 0.5769(5) 0.046(2) Uani 1 1 d . U . . .
O2B O 0.2402(5) 0.5671(5) 0.5148(4) 0.072(2) Uani 1 1 d . U . . .
O3B O 0.2948(5) 0.4337(6) 0.6179(5) 0.073(2) Uani 1 1 d . U . . .
C1C C -0.0386(6) 0.9967(6) 0.3270(7) 0.116(4) Uani 1 1 d G U . . .
H1C H -0.099263 1.048334 0.303741 0.139 Uiso 1 1 calc R U . . .
C2C C -0.0350(7) 0.9314(8) 0.4041(6) 0.129(5) Uani 1 1 d G U . . .
H2C H -0.093254 0.938466 0.433447 0.155 Uiso 1 1 calc R U . . .
C3C C 0.0537(9) 0.8558(7) 0.4381(4) 0.121(5) Uani 1 1 d G U . . .
H3C H 0.056144 0.811243 0.490745 0.145 Uiso 1 1 calc R U . . .
C4C C 0.1389(7) 0.8455(6) 0.3951(6) 0.107(4) Uani 1 1 d G U . . .
H4C H 0.199533 0.793887 0.418337 0.129 Uiso 1 1 calc R U . . .
C5C C 0.1353(6) 0.9108(8) 0.3180(6) 0.099(4) Uani 1 1 d G U . . .
H5C H 0.193527 0.903755 0.288632 0.119 Uiso 1 1 calc R U . . .
C6C C 0.0466(9) 0.9864(6) 0.2840(4) 0.112(4) Uani 1 1 d G U . . .
H6C H 0.044130 1.030978 0.231332 0.135 Uiso 1 1 calc R U . . .
S2 S 0.2161(3) 0.1734(3) 0.3405(3) 0.0779(18) Uani 0.799(8) 1 d . U P A -1
O10 O 0.3035(15) 0.1630(9) 0.3876(9) 0.084(4) Uani 0.799(8) 1 d . U P A -1
C50 C 0.253(2) 0.1288(19) 0.2709(11) 0.104(7) Uani 0.799(8) 1 d . U P A -1
H50A H 0.194520 0.143454 0.236779 0.156 Uiso 0.799(8) 1 calc R U P A -1
H50B H 0.285841 0.059128 0.296105 0.156 Uiso 0.799(8) 1 calc R U P A -1
H50C H 0.301828 0.157882 0.239109 0.156 Uiso 0.799(8) 1 calc R U P A -1
C49 C 0.1661(13) 0.0813(14) 0.4043(14) 0.116(7) Uani 0.799(8) 1 d . U P A -1
H49A H 0.104993 0.085793 0.378162 0.174 Uiso 0.799(8) 1 calc R U P A -1
H49B H 0.149394 0.090139 0.453771 0.174 Uiso 0.799(8) 1 calc R U P A -1
H49C H 0.216945 0.018081 0.415615 0.174 Uiso 0.799(8) 1 calc R U P A -1
S2A S 0.2860(16) 0.0942(18) 0.3718(12) 0.104(6) Uani 0.201(8) 1 d D U P A -2
O10A O 0.301(7) 0.197(3) 0.366(5) 0.094(11) Uani 0.201(8) 1 d D U P A -2
C50A C 0.278(9) 0.099(7) 0.268(3) 0.091(13) Uani 0.201(8) 1 d D U P A -2
H50D H 0.263737 0.042630 0.270163 0.137 Uiso 0.201(8) 1 calc R U P A -2
H50E H 0.342436 0.100605 0.244739 0.137 Uiso 0.201(8) 1 calc R U P A -2
H50F H 0.223565 0.157374 0.236508 0.137 Uiso 0.201(8) 1 calc R U P A -2
C49A C 0.145(2) 0.125(6) 0.382(6) 0.104(14) Uani 0.201(8) 1 d D U P A -2
H49D H 0.122700 0.073463 0.381191 0.156 Uiso 0.201(8) 1 calc R U P A -2
H49E H 0.109424 0.185098 0.337324 0.156 Uiso 0.201(8) 1 calc R U P A -2
H49F H 0.128744 0.133759 0.431290 0.156 Uiso 0.201(8) 1 calc R 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
N1 C5 1.346(9) . ?
N1 C1 1.372(10) . ?
N1 Pd02 2.025(7) 2_666 ?
O1 C9 1.173(9) . ?
C1 C2 1.376(11) . ?
C1 H1 0.9500 . ?
S1 O9 1.498(6) . ?
S1 C48 1.770(10) . ?
S1 C47 1.792(10) . ?
Pd01 N5 2.039(6) . ?
Pd01 N5 2.039(6) 2_666 ?
Pd01 N2 2.048(7) . ?
Pd01 N2 2.048(7) 2_666 ?
N2 C10 1.342(9) . ?
N2 C14 1.354(9) . ?
O2 C9 1.326(10) . ?
O2 C8 1.471(10) . ?
C2 C3 1.410(11) . ?
C2 H2 0.9500 . ?
Pd02 N4 2.014(7) . ?
Pd02 N3 2.019(6) . ?
Pd02 N6 2.042(7) 2_666 ?
N3 C19 1.343(9) . ?
N3 C23 1.357(9) . ?
O3 C15 1.207(9) . ?
C3 C4 1.393(11) . ?
C3 H3 0.9500 . ?
N4 C46 1.318(11) . ?
N4 C42 1.374(9) . ?
O4 C15 1.331(9) . ?
O4 C16 1.466(8) . ?
C4 C5 1.389(11) . ?
C4 C6 1.526(11) . ?
N5 C37 1.339(10) . ?
N5 C33 1.354(9) . ?
O5 C32 1.215(10) . ?
C5 H5 0.9500 . ?
N6 C24 1.330(9) . ?
N6 C28 1.354(10) . ?
O6 C32 1.357(10) . ?
O6 C31 1.468(8) . ?
C6 C7 1.522(12) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
O7 C38 1.203(9) . ?
C7 C8 1.551(12) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
O8 C38 1.339(9) . ?
O8 C39 1.478(9) . ?
C9 C11 1.504(11) . ?
C10 C11 1.412(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(10) . ?
C12 C13 1.393(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(10) . ?
C13 C15 1.512(10) . ?
C14 H14 0.9500 . ?
C16 C17 1.502(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.528(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.502(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.398(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(10) . ?
C21 C22 1.375(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(11) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.395(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.409(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(11) . ?
C27 C29 1.510(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.525(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.539(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.487(10) . ?
C33 C34 1.386(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(11) . ?
C35 C36 1.382(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(10) . ?
C36 C38 1.502(12) . ?
C37 H37 0.9500 . ?
C39 C40 1.530(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.515(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C43 1.515(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.396(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(12) . ?
C44 C45 1.403(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(13) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Cl1A O5A 1.440(9) . ?
Cl1A O7A 1.441(7) . ?
Cl1A O4A 1.445(8) . ?
Cl1A O6A 1.453(8) . ?
Cl3A O12A 1.404(7) . ?
Cl3A O11A 1.411(7) . ?
Cl3A O13A 1.432(6) . ?
Cl3A O14A 1.439(8) . ?
O1B N1B 1.230(8) . ?
N1B O2B 1.241(9) . ?
N1B O3B 1.282(9) . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C1C H1C 0.9500 . ?
C2C C3C 1.3900 . ?
C2C H2C 0.9500 . ?
C3C C4C 1.3900 . ?
C3C H3C 0.9500 . ?
C4C C5C 1.3900 . ?
C4C H4C 0.9500 . ?
C5C C6C 1.3900 . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
S2 O10 1.476(16) . ?
S2 C50 1.681(15) . ?
S2 C49 1.807(16) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
S2A O10A 1.689(10) . ?
S2A C50A 1.889(10) . ?
S2A C49A 1.892(10) . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 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
C5 N1 C1 118.6(8) . . ?
C5 N1 Pd02 122.6(6) . 2_666 ?
C1 N1 Pd02 118.8(6) . 2_666 ?
N1 C1 C2 120.6(8) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
O9 S1 C48 105.8(5) . . ?
O9 S1 C47 105.9(4) . . ?
C48 S1 C47 98.5(6) . . ?
N5 Pd01 N5 180.0 . 2_666 ?
N5 Pd01 N2 94.6(2) . . ?
N5 Pd01 N2 85.4(2) 2_666 . ?
N5 Pd01 N2 85.4(2) . 2_666 ?
N5 Pd01 N2 94.6(2) 2_666 2_666 ?
N2 Pd01 N2 180.0 . 2_666 ?
C10 N2 C14 119.1(7) . . ?
C10 N2 Pd01 122.2(5) . . ?
C14 N2 Pd01 118.2(5) . . ?
C9 O2 C8 116.7(7) . . ?
C1 C2 C3 120.4(8) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
N4 Pd02 N3 90.1(3) . . ?
N4 Pd02 N1 90.2(3) . 2_666 ?
N3 Pd02 N1 178.2(3) . 2_666 ?
N4 Pd02 N6 177.0(3) . 2_666 ?
N3 Pd02 N6 88.9(3) . 2_666 ?
N1 Pd02 N6 90.7(3) 2_666 2_666 ?
C19 N3 C23 119.9(7) . . ?
C19 N3 Pd02 122.1(5) . . ?
C23 N3 Pd02 118.0(6) . . ?
C4 C3 C2 118.8(8) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C46 N4 C42 118.5(8) . . ?
C46 N4 Pd02 119.9(6) . . ?
C42 N4 Pd02 121.6(6) . . ?
C15 O4 C16 117.0(6) . . ?
C5 C4 C3 117.6(8) . . ?
C5 C4 C6 121.8(8) . . ?
C3 C4 C6 120.5(8) . . ?
C37 N5 C33 119.1(7) . . ?
C37 N5 Pd01 118.1(5) . . ?
C33 N5 Pd01 122.2(6) . . ?
N1 C5 C4 123.9(8) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C24 N6 C28 120.1(8) . . ?
C24 N6 Pd02 117.4(6) . 2_666 ?
C28 N6 Pd02 122.5(5) . 2_666 ?
C32 O6 C31 117.7(6) . . ?
C7 C6 C4 111.9(8) . . ?
C7 C6 H6A 109.2 . . ?
C4 C6 H6A 109.2 . . ?
C7 C6 H6AB 109.2 . . ?
C4 C6 H6AB 109.2 . . ?
H6A C6 H6AB 107.9 . . ?
C6 C7 C8 114.3(8) . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7AB 108.7 . . ?
C8 C7 H7AB 108.7 . . ?
H7A C7 H7AB 107.6 . . ?
O2 C8 C7 108.5(8) . . ?
O2 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
O2 C8 H8AB 110.0 . . ?
C7 C8 H8AB 110.0 . . ?
H8A C8 H8AB 108.4 . . ?
C38 O8 C39 116.7(6) . . ?
O1 C9 O2 124.8(8) . . ?
O1 C9 C11 125.0(9) . . ?
O2 C9 C11 110.1(8) . . ?
N2 C10 C11 122.6(7) . . ?
N2 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C12 C11 C10 117.8(7) . . ?
C12 C11 C9 123.2(8) . . ?
C10 C11 C9 118.7(7) . . ?
C11 C12 C13 119.5(8) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 119.9(7) . . ?
C14 C13 C15 121.5(7) . . ?
C12 C13 C15 118.6(7) . . ?
N2 C14 C13 121.1(7) . . ?
N2 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
O3 C15 O4 125.3(7) . . ?
O3 C15 C13 123.4(8) . . ?
O4 C15 C13 111.3(7) . . ?
O4 C16 C17 106.1(6) . . ?
O4 C16 H16A 110.5 . . ?
C17 C16 H16A 110.5 . . ?
O4 C16 H16B 110.5 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C16 C17 C18 112.4(7) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C20 C18 C17 116.1(6) . . ?
C20 C18 H18A 108.3 . . ?
C17 C18 H18A 108.3 . . ?
C20 C18 H18B 108.3 . . ?
C17 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
N3 C19 C20 122.7(7) . . ?
N3 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C21 C20 C19 116.8(8) . . ?
C21 C20 C18 123.6(8) . . ?
C19 C20 C18 119.6(7) . . ?
C22 C21 C20 120.9(8) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.5(8) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
N3 C23 C22 120.3(8) . . ?
N3 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
N6 C24 C25 120.7(9) . . ?
N6 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 120.0(8) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 118.8(8) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 117.2(8) . . ?
C28 C27 C29 122.3(7) . . ?
C26 C27 C29 120.4(8) . . ?
N6 C28 C27 123.1(8) . . ?
N6 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C27 C29 C30 114.4(7) . . ?
C27 C29 H29A 108.7 . . ?
C30 C29 H29A 108.7 . . ?
C27 C29 H29B 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 113.0(7) . . ?
C29 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
O6 C31 C30 107.1(6) . . ?
O6 C31 H31A 110.3 . . ?
C30 C31 H31A 110.3 . . ?
O6 C31 H31B 110.3 . . ?
C30 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
O5 C32 O6 125.0(7) . . ?
O5 C32 C34 124.0(8) . . ?
O6 C32 C34 111.0(8) . . ?
N5 C33 C34 122.3(8) . . ?
N5 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C33 C34 C35 118.3(7) . . ?
C33 C34 C32 117.9(8) . . ?
C35 C34 C32 123.8(8) . . ?
C36 C35 C34 119.6(8) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 119.1(8) . . ?
C35 C36 C38 119.6(8) . . ?
C37 C36 C38 121.3(7) . . ?
N5 C37 C36 121.6(7) . . ?
N5 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
O7 C38 O8 123.8(8) . . ?
O7 C38 C36 124.2(8) . . ?
O8 C38 C36 112.0(8) . . ?
O8 C39 C40 106.7(6) . . ?
O8 C39 H39A 110.4 . . ?
C40 C39 H39A 110.4 . . ?
O8 C39 H39B 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
C41 C40 C39 111.9(7) . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 C43 113.8(7) . . ?
C40 C41 H41A 108.8 . . ?
C43 C41 H41A 108.8 . . ?
C40 C41 H41B 108.8 . . ?
C43 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
N4 C42 C43 123.1(8) . . ?
N4 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C44 C43 C42 117.9(8) . . ?
C44 C43 C41 121.3(9) . . ?
C42 C43 C41 120.7(8) . . ?
C43 C44 C45 117.9(10) . . ?
C43 C44 H44 121.0 . . ?
C45 C44 H44 121.0 . . ?
C46 C45 C44 121.3(10) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
N4 C46 C45 121.3(9) . . ?
N4 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
S1 C47 H47A 109.5 . . ?
S1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
S1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
S1 C48 H48A 109.5 . . ?
S1 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
S1 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O5A Cl1A O7A 106.9(6) . . ?
O5A Cl1A O4A 111.9(6) . . ?
O7A Cl1A O4A 109.6(5) . . ?
O5A Cl1A O6A 108.7(6) . . ?
O7A Cl1A O6A 109.3(5) . . ?
O4A Cl1A O6A 110.4(6) . . ?
O12A Cl3A O11A 111.1(5) . . ?
O12A Cl3A O13A 110.9(5) . . ?
O11A Cl3A O13A 108.7(4) . . ?
O12A Cl3A O14A 107.7(5) . . ?
O11A Cl3A O14A 108.4(6) . . ?
O13A Cl3A O14A 109.9(4) . . ?
O1B N1B O2B 121.6(9) . . ?
O1B N1B O3B 119.6(8) . . ?
O2B N1B O3B 118.8(8) . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C H1C 120.0 . . ?
C6C C1C H1C 120.0 . . ?
C1C C2C C3C 120.0 . . ?
C1C C2C H2C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
C1C C6C H6C 120.0 . . ?
O10 S2 C50 111.5(12) . . ?
O10 S2 C49 104.4(9) . . ?
C50 S2 C49 97.6(14) . . ?
S2 C50 H50A 109.5 . . ?
S2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
S2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
S2 C49 H49A 109.5 . . ?
S2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
S2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O10A S2A C50A 108(4) . . ?
O10A S2A C49A 100(4) . . ?
C50A S2A C49A 94(5) . . ?
S2A C50A H50D 109.5 . . ?
S2A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
S2A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
S2A C49A H49D 109.5 . . ?
S2A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
S2A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.1(12) . . . . ?
Pd02 N1 C1 C2 -179.7(7) 2_666 . . . ?
N1 C1 C2 C3 -1.7(14) . . . . ?
C1 C2 C3 C4 0.7(14) . . . . ?
C2 C3 C4 C5 0.8(13) . . . . ?
C2 C3 C4 C6 -176.7(8) . . . . ?
C1 N1 C5 C4 0.5(13) . . . . ?
Pd02 N1 C5 C4 -178.7(7) 2_666 . . . ?
C3 C4 C5 N1 -1.4(13) . . . . ?
C6 C4 C5 N1 176.1(8) . . . . ?
C5 C4 C6 C7 -101.0(10) . . . . ?
C3 C4 C6 C7 76.4(10) . . . . ?
C4 C6 C7 C8 65.5(10) . . . . ?
C9 O2 C8 C7 -142.7(7) . . . . ?
C6 C7 C8 O2 67.7(9) . . . . ?
C8 O2 C9 O1 10.8(13) . . . . ?
C8 O2 C9 C11 -167.9(7) . . . . ?
C14 N2 C10 C11 1.5(12) . . . . ?
Pd01 N2 C10 C11 173.2(6) . . . . ?
N2 C10 C11 C12 -0.5(12) . . . . ?
N2 C10 C11 C9 -175.3(7) . . . . ?
O1 C9 C11 C12 -150.2(10) . . . . ?
O2 C9 C11 C12 28.4(11) . . . . ?
O1 C9 C11 C10 24.2(13) . . . . ?
O2 C9 C11 C10 -157.1(7) . . . . ?
C10 C11 C12 C13 -1.0(12) . . . . ?
C9 C11 C12 C13 173.5(8) . . . . ?
C11 C12 C13 C14 1.5(12) . . . . ?
C11 C12 C13 C15 -176.8(8) . . . . ?
C10 N2 C14 C13 -0.9(11) . . . . ?
Pd01 N2 C14 C13 -172.9(6) . . . . ?
C12 C13 C14 N2 -0.6(12) . . . . ?
C15 C13 C14 N2 177.7(7) . . . . ?
C16 O4 C15 O3 -0.5(13) . . . . ?
C16 O4 C15 C13 -179.7(7) . . . . ?
C14 C13 C15 O3 159.7(9) . . . . ?
C12 C13 C15 O3 -22.0(13) . . . . ?
C14 C13 C15 O4 -21.1(11) . . . . ?
C12 C13 C15 O4 157.3(8) . . . . ?
C15 O4 C16 C17 -179.7(7) . . . . ?
O4 C16 C17 C18 54.8(9) . . . . ?
C16 C17 C18 C20 157.8(7) . . . . ?
C23 N3 C19 C20 -0.9(12) . . . . ?
Pd02 N3 C19 C20 -178.9(6) . . . . ?
N3 C19 C20 C21 0.0(12) . . . . ?
N3 C19 C20 C18 177.5(7) . . . . ?
C17 C18 C20 C21 -58.4(12) . . . . ?
C17 C18 C20 C19 124.3(9) . . . . ?
C19 C20 C21 C22 -0.4(12) . . . . ?
C18 C20 C21 C22 -177.8(8) . . . . ?
C20 C21 C22 C23 1.8(13) . . . . ?
C19 N3 C23 C22 2.3(12) . . . . ?
Pd02 N3 C23 C22 -179.7(6) . . . . ?
C21 C22 C23 N3 -2.7(13) . . . . ?
C28 N6 C24 C25 1.4(12) . . . . ?
Pd02 N6 C24 C25 -175.6(6) 2_666 . . . ?
N6 C24 C25 C26 -0.8(13) . . . . ?
C24 C25 C26 C27 0.5(13) . . . . ?
C25 C26 C27 C28 -0.7(12) . . . . ?
C25 C26 C27 C29 -178.4(8) . . . . ?
C24 N6 C28 C27 -1.7(12) . . . . ?
Pd02 N6 C28 C27 175.1(6) 2_666 . . . ?
C26 C27 C28 N6 1.3(12) . . . . ?
C29 C27 C28 N6 178.9(8) . . . . ?
C28 C27 C29 C30 116.0(9) . . . . ?
C26 C27 C29 C30 -66.4(11) . . . . ?
C27 C29 C30 C31 -66.1(9) . . . . ?
C32 O6 C31 C30 124.5(8) . . . . ?
C29 C30 C31 O6 -70.9(9) . . . . ?
C31 O6 C32 O5 -4.2(13) . . . . ?
C31 O6 C32 C34 176.6(7) . . . . ?
C37 N5 C33 C34 0.1(11) . . . . ?
Pd01 N5 C33 C34 -171.1(6) . . . . ?
N5 C33 C34 C35 -0.7(12) . . . . ?
N5 C33 C34 C32 178.5(7) . . . . ?
O5 C32 C34 C33 -4.5(13) . . . . ?
O6 C32 C34 C33 174.6(7) . . . . ?
O5 C32 C34 C35 174.7(9) . . . . ?
O6 C32 C34 C35 -6.2(12) . . . . ?
C33 C34 C35 C36 0.7(12) . . . . ?
C32 C34 C35 C36 -178.5(8) . . . . ?
C34 C35 C36 C37 0.0(12) . . . . ?
C34 C35 C36 C38 177.6(7) . . . . ?
C33 N5 C37 C36 0.6(11) . . . . ?
Pd01 N5 C37 C36 172.2(6) . . . . ?
C35 C36 C37 N5 -0.6(12) . . . . ?
C38 C36 C37 N5 -178.2(7) . . . . ?
C39 O8 C38 O7 -0.6(12) . . . . ?
C39 O8 C38 C36 178.3(7) . . . . ?
C35 C36 C38 O7 5.8(13) . . . . ?
C37 C36 C38 O7 -176.6(8) . . . . ?
C35 C36 C38 O8 -173.0(7) . . . . ?
C37 C36 C38 O8 4.5(11) . . . . ?
C38 O8 C39 C40 -178.6(7) . . . . ?
O8 C39 C40 C41 65.7(9) . . . . ?
C39 C40 C41 C43 168.0(7) . . . . ?
C46 N4 C42 C43 1.0(12) . . . . ?
Pd02 N4 C42 C43 179.9(6) . . . . ?
N4 C42 C43 C44 -0.7(13) . . . . ?
N4 C42 C43 C41 176.2(7) . . . . ?
C40 C41 C43 C44 -65.9(12) . . . . ?
C40 C41 C43 C42 117.3(9) . . . . ?
C42 C43 C44 C45 -0.4(15) . . . . ?
C41 C43 C44 C45 -177.3(9) . . . . ?
C43 C44 C45 C46 1.1(17) . . . . ?
C42 N4 C46 C45 -0.3(14) . . . . ?
Pd02 N4 C46 C45 -179.2(8) . . . . ?
C44 C45 C46 N4 -0.8(18) . . . . ?
C6C C1C C2C C3C 0.0 . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C4C C5C C6C C1C 0.0 . . . . ?
C2C C1C C6C C5C 0.0 . . . . ?

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.099





















####################################################################### 
# 
# 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_NO3_6
_database_code_depnum_ccdc_archive 'CCDC 1991142'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-09 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            'C106 H112 N18 O36 Pd3 S'
_chemical_formula_weight         2565.39

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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   24.117(5)
_cell_length_b                   16.548(3)
_cell_length_c                   37.143(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.83(3)
_cell_angle_gamma                90
_cell_volume                     14508(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    212280
_cell_measurement_theta_min      0.458
_cell_measurement_theta_max      33.749

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             5264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.612
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            83811
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.261
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.946
_reflns_number_total             22103
_reflns_number_gt                12102
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    'Mercury 3.10'
_computing_publication_material  CIFTAB
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22103
_refine_ls_number_parameters     1497
_refine_ls_number_restraints     2362
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0944
_refine_ls_wR_factor_ref         0.3063
_refine_ls_wR_factor_gt          0.2715
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.014
_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 Pd 0.36585(3) 0.56908(5) 0.08105(2) 0.0793(3) Uani 1 1 d . . . . .
Pd2 Pd 0.250000 0.40679(6) 0.250000 0.0615(3) Uani 1 2 d S T P . .
Pd3 Pd 0.60357(3) 0.66192(5) 0.41178(2) 0.0637(2) Uani 1 1 d . . . . .
Pd4 Pd 0.750000 0.81019(6) 0.250000 0.0535(3) Uani 1 2 d S T P . .
S1 S 0.46300(17) 0.8035(4) 0.00840(14) 0.1557(17) Uani 1 1 d . U . . .
O1 O 0.2382(3) 0.7686(5) 0.1818(2) 0.096(2) Uani 1 1 d . U . . .
O2 O 0.2049(3) 0.6541(5) 0.1525(2) 0.098(2) Uani 1 1 d . U . . .
O1A O 0.6804(3) 0.7031(5) 0.3573(2) 0.108(3) Uani 1 1 d . U . A -1
N1C N 0.7092(5) 0.5864(9) 0.1483(4) 0.115(3) Uani 1 1 d . U . B -2
O2C O 0.6979(4) 0.6381(6) 0.1695(3) 0.121(3) Uani 1 1 d . U . B -2
O1C O 0.7237(5) 0.6055(9) 0.1215(4) 0.188(5) Uani 1 1 d . U . B -2
O3C O 0.6948(4) 0.5152(7) 0.1560(3) 0.138(3) Uani 1 1 d . U . B -2
O1D O 0.5788(3) 0.8283(5) 0.3152(2) 0.100(2) Uani 1 1 d . U . . .
O1E O 0.1857(5) 0.2933(8) 0.1509(3) 0.162(4) Uani 1 1 d . U . . .
O1F O 0.3779(8) 0.5590(9) 0.1819(4) 0.211(6) Uani 1 1 d . U . . .
O3 O 0.2923(4) 0.1623(6) 0.1653(3) 0.126(3) Uani 1 1 d . U . . .
O2D O 0.5940(4) 0.8941(5) 0.2696(3) 0.112(3) Uani 1 1 d . U . . .
O2E O 0.2544(4) 0.4135(7) 0.1663(2) 0.125(3) Uani 1 1 d . U . . .
O2F O 0.3457(5) 0.6669(8) 0.1933(4) 0.154(4) Uani 1 1 d . U . . .
O4 O 0.2967(5) 0.0419(6) 0.1942(3) 0.149(4) Uani 1 1 d . U . . .
O3D O 0.6547(3) 0.8086(5) 0.2951(2) 0.092(2) Uani 1 1 d . U . . .
O3F O 0.3666(4) 0.5824(7) 0.2360(4) 0.156(4) Uani 1 1 d . U . . .
O5 O 0.0816(2) 0.4381(4) 0.13496(16) 0.0753(16) Uani 1 1 d . U . . .
O6 O -0.0045(2) 0.4458(5) 0.14847(17) 0.0836(19) Uani 1 1 d . U . . .
O7 O -0.0037(2) 0.4287(4) 0.28514(17) 0.0759(16) Uani 1 1 d . U . . .
O8 O 0.0709(3) 0.3696(6) 0.3193(2) 0.101(2) Uani 1 1 d . U . . .
O9 O 0.5287(2) 0.7619(4) 0.20440(17) 0.0755(16) Uani 1 1 d . U . . .
O10 O 0.4980(2) 0.7906(5) 0.14391(18) 0.0831(19) Uani 1 1 d . U . . .
O11 O 0.7363(3) 0.8660(6) 0.1029(2) 0.119(3) Uani 1 1 d . U . . .
O12 O 0.6533(3) 0.8190(4) 0.07360(17) 0.0780(17) Uani 1 1 d . U . . .
O13 O 0.6273(3) 0.5630(4) 0.2894(2) 0.086(2) Uani 1 1 d . U . . .
O14 O 0.6710(2) 0.4461(4) 0.28372(17) 0.0684(15) Uani 1 1 d . U . . .
O15 O 0.6618(4) 1.0529(4) 0.3147(2) 0.102(2) Uani 1 1 d . U . . .
N15 N 0.3883(5) 0.5777(9) -0.0352(3) 0.153(4) Uani 1 1 d D U . . .
O16 O 0.6745(5) 1.1725(5) 0.2907(3) 0.128(3) Uani 1 1 d . U . . .
O19 O 0.4998(4) 0.7316(8) 0.0057(3) 0.166(4) Uani 1 1 d . U . . .
O22 O 0.2274(5) 0.3454(7) 0.1098(3) 0.151(4) Uani 1 1 d . U . . .
N1 N 0.3505(3) 0.6895(6) 0.0815(3) 0.091(2) Uani 1 1 d . U . . .
N2 N 0.250000 0.5252(7) 0.250000 0.066(2) Uani 1 2 d S TU P . .
N1D N 0.6096(4) 0.8422(6) 0.2939(3) 0.085(2) Uani 1 1 d . U . . .
N1F N 0.3609(6) 0.5958(11) 0.1979(6) 0.151(4) Uani 1 1 d . U . . .
N3 N 0.3838(4) 0.4501(6) 0.0805(2) 0.082(2) Uani 1 1 d . U . . .
N4 N 0.250000 0.2858(7) 0.250000 0.064(2) Uani 1 2 d S TU P . .
N5 N 0.2832(3) 0.5495(5) 0.0584(2) 0.082(2) Uani 1 1 d . U . . .
N6 N 0.1636(3) 0.4091(4) 0.2390(2) 0.0643(17) Uani 1 1 d . U . . .
N7 N 0.4482(3) 0.5925(5) 0.0998(2) 0.076(2) Uani 1 1 d . U . . .
N8 N 0.5350(3) 0.6559(5) 0.3692(2) 0.0703(18) Uani 1 1 d . U . . .
N9 N 0.6919(3) 0.8103(4) 0.20176(18) 0.0552(16) Uani 1 1 d . U . . .
N10 N 0.8306(3) 0.6676(5) 0.0444(2) 0.0693(18) Uani 1 1 d . U . . .
N11 N 0.6144(3) 0.5416(5) 0.40869(17) 0.0620(17) Uani 1 1 d . U . . .
N12 N 0.750000 0.6880(6) 0.250000 0.055(2) Uani 1 2 d S TU P . .
N13 N 0.5921(3) 0.7819(5) 0.4171(2) 0.0766(19) Uani 1 1 d . U . . .
N14 N 0.750000 0.9321(6) 0.250000 0.059(2) Uani 1 2 d S TU P . .
N17 N 0.2248(7) 0.3563(11) 0.1423(5) 0.155(4) Uani 1 1 d . U . . .
C1 C 0.3452(5) 0.7305(9) 0.0483(4) 0.106(3) Uani 1 1 d . U . . .
H1 H 0.346889 0.703717 0.025890 0.127 Uiso 1 1 calc R U . . .
C2 C 0.3370(6) 0.8159(9) 0.0501(4) 0.115(3) Uani 1 1 d . U . . .
H2 H 0.334687 0.846826 0.028296 0.138 Uiso 1 1 calc R U . . .
C3 C 0.3325(5) 0.8550(9) 0.0817(4) 0.110(3) Uani 1 1 d . U . . .
H3 H 0.328019 0.912065 0.081993 0.131 Uiso 1 1 calc R U . . .
C4 C 0.3346(5) 0.8090(8) 0.1137(4) 0.099(3) Uani 1 1 d . U . . .
C5 C 0.3437(4) 0.7280(8) 0.1117(3) 0.091(3) Uani 1 1 d . U . . .
H5 H 0.345260 0.696997 0.133416 0.109 Uiso 1 1 calc R U . . .
C6 C 0.3267(5) 0.8510(8) 0.1476(4) 0.108(3) Uani 1 1 d . U . . .
H6A H 0.351326 0.899457 0.151142 0.130 Uiso 1 1 calc R U . . .
H6AB H 0.339793 0.814705 0.168788 0.130 Uiso 1 1 calc R U . . .
C7 C 0.2673(5) 0.8769(8) 0.1479(4) 0.110(3) Uani 1 1 d . U . . .
H7A H 0.267359 0.906021 0.171163 0.131 Uiso 1 1 calc R U . . .
H7AB H 0.254984 0.915552 0.127479 0.131 Uiso 1 1 calc R U . . .
C8 C 0.2253(5) 0.8113(7) 0.1443(3) 0.103(3) Uani 1 1 d . U . . .
H8A H 0.229548 0.773677 0.124368 0.124 Uiso 1 1 calc R U . . .
H8AB H 0.186284 0.833310 0.139083 0.124 Uiso 1 1 calc R U . . .
C9 C 0.2253(4) 0.6900(7) 0.1800(3) 0.080(2) Uani 1 1 d . U . . .
C10 C 0.250000 0.6984(9) 0.250000 0.075(3) Uani 1 2 d S TU P . .
H10 H 0.250002 0.755779 0.250000 0.090 Uiso 1 2 calc R U P . .
C11 C 0.2373(4) 0.6535(7) 0.2167(3) 0.076(2) Uani 1 1 d . U . . .
C12 C 0.2376(3) 0.5694(7) 0.2191(3) 0.073(2) Uani 1 1 d . U . . .
H12 H 0.228048 0.540521 0.196570 0.088 Uiso 1 1 calc R U . . .
C13 C 0.4197(5) 0.4257(8) 0.0592(3) 0.091(3) Uani 1 1 d . U . . .
H13 H 0.433097 0.464247 0.044084 0.109 Uiso 1 1 calc R U . . .
C14 C 0.4375(5) 0.3478(8) 0.0587(3) 0.098(3) Uani 1 1 d . U . . .
H14 H 0.462972 0.333200 0.043413 0.117 Uiso 1 1 calc R U . . .
C15 C 0.4194(5) 0.2908(8) 0.0799(3) 0.095(3) Uani 1 1 d . U . . .
H15 H 0.431480 0.236299 0.079073 0.115 Uiso 1 1 calc R U . . .
C16 C 0.3819(5) 0.3134(8) 0.1035(3) 0.091(2) Uani 1 1 d . U . . .
C17 C 0.3676(4) 0.3937(7) 0.1019(3) 0.087(2) Uani 1 1 d . U . . .
H17 H 0.343605 0.411082 0.117685 0.104 Uiso 1 1 calc R U . . .
C18 C 0.3603(6) 0.2537(8) 0.1254(3) 0.108(3) Uani 1 1 d . U . . .
H18A H 0.393315 0.223807 0.139440 0.130 Uiso 1 1 calc R U . . .
H18B H 0.343357 0.283414 0.143671 0.130 Uiso 1 1 calc R U . . .
O18 O 0.3963(8) 0.6400(9) -0.0495(4) 0.267(7) Uani 1 1 d D U . . .
C19 C 0.3195(7) 0.1946(9) 0.1086(4) 0.128(3) Uani 1 1 d . U . . .
H19A H 0.330956 0.173766 0.086202 0.153 Uiso 1 1 calc R U . . .
H19B H 0.282333 0.221652 0.100698 0.153 Uiso 1 1 calc R U . . .
C20 C 0.3124(7) 0.1249(9) 0.1326(4) 0.133(3) Uani 1 1 d . U . . .
H20A H 0.348822 0.096170 0.140890 0.160 Uiso 1 1 calc R U . . .
H20B H 0.284020 0.086307 0.119436 0.160 Uiso 1 1 calc R U . . .
C21 C 0.2850(7) 0.1131(9) 0.1927(4) 0.114(3) Uani 1 1 d . U . . .
C22 C 0.2658(4) 0.2434(7) 0.2227(3) 0.078(2) Uani 1 1 d . U . . .
H22 H 0.277313 0.272134 0.203274 0.094 Uiso 1 1 calc R U . . .
C23 C 0.250000 0.1182(11) 0.250000 0.097(4) Uani 1 2 d S TU P . .
H23 H 0.250000 0.060819 0.250000 0.116 Uiso 1 2 calc R U P . .
C24 C 0.4802(10) 0.8855(14) -0.0195(6) 0.215(7) Uani 1 1 d . U . . .
H24A H 0.517650 0.907130 -0.008371 0.322 Uiso 1 1 calc R U . . .
H24B H 0.451765 0.928334 -0.020878 0.322 Uiso 1 1 calc R U . . .
H24C H 0.480553 0.865629 -0.044272 0.322 Uiso 1 1 calc R U . . .
C25 C 0.2689(4) 0.5469(7) 0.0217(3) 0.094(3) Uani 1 1 d . U . . .
H25 H 0.297758 0.549694 0.007736 0.113 Uiso 1 1 calc R U . . .
C26 C 0.2136(4) 0.5403(7) 0.0039(3) 0.094(3) Uani 1 1 d . U . . .
H26 H 0.203973 0.540203 -0.022204 0.112 Uiso 1 1 calc R U . . .
C27 C 0.1718(4) 0.5337(7) 0.0241(3) 0.080(2) Uani 1 1 d . U . . .
H27 H 0.133074 0.531589 0.011956 0.096 Uiso 1 1 calc R U . . .
O27 O 0.3873(4) 0.5769(8) -0.0010(2) 0.162(4) Uani 1 1 d D U . . .
C28 C 0.1863(4) 0.5302(7) 0.0614(3) 0.077(2) Uani 1 1 d . U . . .
O28 O 0.4004(8) 0.5144(8) -0.0475(4) 0.253(7) Uani 1 1 d D U . . .
C29 C 0.2426(4) 0.5388(6) 0.0786(3) 0.076(2) Uani 1 1 d . U . . .
H29 H 0.252982 0.537192 0.104697 0.091 Uiso 1 1 calc R U . . .
C30 C 0.1407(4) 0.5217(7) 0.0849(3) 0.080(2) Uani 1 1 d . U . . .
H30A H 0.159209 0.520076 0.111223 0.096 Uiso 1 1 calc R U . . .
H30B H 0.115429 0.569445 0.080881 0.096 Uiso 1 1 calc R U . . .
C31 C 0.1053(4) 0.4451(7) 0.0750(3) 0.079(2) Uani 1 1 d . U . . .
H31A H 0.129517 0.397024 0.082142 0.094 Uiso 1 1 calc R U . . .
H31B H 0.090796 0.443102 0.048119 0.094 Uiso 1 1 calc R U . . .
C32 C 0.0551(4) 0.4428(7) 0.0948(2) 0.079(2) Uani 1 1 d . U . . .
H32A H 0.031720 0.492237 0.089429 0.095 Uiso 1 1 calc R U . . .
H32B H 0.030899 0.395073 0.087064 0.095 Uiso 1 1 calc R U . . .
C33 C 0.0466(3) 0.4401(6) 0.1578(2) 0.068(2) Uani 1 1 d . U . . .
C34 C 0.1352(3) 0.4202(5) 0.2049(3) 0.064(2) Uani 1 1 d . U . . .
H34 H 0.155430 0.422387 0.185545 0.077 Uiso 1 1 calc R U . . .
C35 C 0.0770(3) 0.4288(6) 0.1966(3) 0.0652(19) Uani 1 1 d . U . . .
C36 C 0.0471(4) 0.4257(6) 0.2249(3) 0.067(2) Uani 1 1 d . U . . .
H36 H 0.007176 0.432671 0.219968 0.080 Uiso 1 1 calc R U . . .
C37 C 0.0761(3) 0.4126(6) 0.2594(2) 0.0656(19) Uani 1 1 d . U . . .
C38 C 0.1354(4) 0.4054(6) 0.2664(3) 0.067(2) Uani 1 1 d . U . . .
H38 H 0.155765 0.397739 0.290889 0.081 Uiso 1 1 calc R U . . .
C39 C 0.0487(4) 0.4018(7) 0.2913(3) 0.073(2) Uani 1 1 d . U . . .
C40 C -0.0341(4) 0.4166(6) 0.3149(3) 0.077(2) Uani 1 1 d . U . . .
H40A H -0.007930 0.423017 0.339062 0.092 Uiso 1 1 calc R U . . .
H40B H -0.050468 0.361549 0.313626 0.092 Uiso 1 1 calc R U . . .
C41 C -0.0816(4) 0.4806(6) 0.3104(3) 0.079(2) Uani 1 1 d . U . . .
H41A H -0.106548 0.473807 0.285864 0.095 Uiso 1 1 calc R U . . .
H41B H -0.104833 0.470308 0.329052 0.095 Uiso 1 1 calc R U . . .
C42 C -0.0613(4) 0.5672(6) 0.3142(3) 0.079(2) Uani 1 1 d . U . . .
H42A H -0.034396 0.576358 0.297717 0.095 Uiso 1 1 calc R U . . .
H42B H -0.093942 0.603869 0.306401 0.095 Uiso 1 1 calc R U . . .
C43 C 0.4751(4) 0.5758(6) 0.1343(3) 0.074(2) Uani 1 1 d . U . . .
H43 H 0.453420 0.555335 0.150962 0.089 Uiso 1 1 calc R U . . .
C44 C -0.0327(4) 0.5868(6) 0.3529(3) 0.077(2) Uani 1 1 d . U . . .
C45 C -0.0646(4) 0.6154(6) 0.3789(3) 0.079(2) Uani 1 1 d . U . . .
H45 H -0.104446 0.622064 0.371848 0.095 Uiso 1 1 calc R U . . .
C46 C -0.0366(4) 0.6331(7) 0.4145(3) 0.086(3) Uani 1 1 d . U . . .
H46 H -0.056674 0.652562 0.432235 0.103 Uiso 1 1 calc R U . . .
C47 C 0.4797(4) 0.6219(7) 0.0768(3) 0.086(3) Uani 1 1 d . U . . .
H47 H 0.460578 0.635969 0.052676 0.103 Uiso 1 1 calc R U . . .
C48 C 0.4839(4) 0.6480(6) 0.3782(3) 0.074(2) Uani 1 1 d . U . . .
H48 H 0.480867 0.645299 0.403283 0.089 Uiso 1 1 calc R U . . .
C49 C 0.4366(4) 0.6440(7) 0.3510(3) 0.078(2) Uani 1 1 d . U . . .
H49 H 0.400507 0.637722 0.357084 0.093 Uiso 1 1 calc R U . . .
C50 C 0.4408(4) 0.6489(6) 0.3149(3) 0.078(2) Uani 1 1 d . U . . .
H50 H 0.407598 0.647812 0.296079 0.093 Uiso 1 1 calc R U . . .
C51 C 0.4936(3) 0.6555(6) 0.3059(3) 0.070(2) Uani 1 1 d . U . . .
C52 C 0.5388(4) 0.6587(6) 0.3335(3) 0.068(2) Uani 1 1 d . U . . .
H52 H 0.575287 0.663098 0.327782 0.082 Uiso 1 1 calc R U . . .
C53 C 0.4994(4) 0.6649(6) 0.2659(2) 0.072(2) Uani 1 1 d . U . . .
H53A H 0.540038 0.666413 0.264767 0.086 Uiso 1 1 calc R U . . .
H53B H 0.482083 0.617609 0.251522 0.086 Uiso 1 1 calc R U . . .
C54 C 0.4706(4) 0.7420(7) 0.2489(3) 0.081(2) Uani 1 1 d . U . . .
H54A H 0.490901 0.789373 0.261521 0.097 Uiso 1 1 calc R U . . .
H54B H 0.431264 0.743461 0.252894 0.097 Uiso 1 1 calc R U . . .
C55 C 0.4693(3) 0.7486(7) 0.2071(3) 0.079(2) Uani 1 1 d . U . . .
H55A H 0.454410 0.698261 0.194295 0.095 Uiso 1 1 calc R U . . .
H55B H 0.445201 0.794420 0.196205 0.095 Uiso 1 1 calc R U . . .
C56 C 0.5348(4) 0.7825(6) 0.1698(3) 0.072(2) Uani 1 1 d . U . . .
C57 C 0.6370(3) 0.7967(5) 0.2025(2) 0.0568(19) Uani 1 1 d . U . . .
H57 H 0.626207 0.786746 0.225255 0.068 Uiso 1 1 calc R U . . .
C58 C 0.5961(3) 0.7971(6) 0.1699(2) 0.0621(19) Uani 1 1 d . U . . .
C59 C 0.6123(3) 0.8095(6) 0.1359(2) 0.063(2) Uani 1 1 d . U . . .
H59 H 0.585464 0.807628 0.113288 0.076 Uiso 1 1 calc R U . . .
C60 C 0.6686(4) 0.8246(6) 0.1371(2) 0.0643(19) Uani 1 1 d . U . . .
C61 C 0.7083(3) 0.8236(5) 0.1704(2) 0.0585(19) Uani 1 1 d . U . . .
H61 H 0.747250 0.832511 0.170496 0.070 Uiso 1 1 calc R U . . .
C62 C 0.6910(4) 0.8394(7) 0.1024(3) 0.079(2) Uani 1 1 d . U . . .
C63 C 0.6689(4) 0.8319(7) 0.0377(3) 0.080(2) Uani 1 1 d . U . . .
H63A H 0.710618 0.833131 0.040529 0.096 Uiso 1 1 calc R U . . .
H63B H 0.653237 0.883703 0.026751 0.096 Uiso 1 1 calc R U . . .
C64 C 0.6438(4) 0.7611(7) 0.0133(3) 0.079(2) Uani 1 1 d . U . . .
H64A H 0.648122 0.772126 -0.012189 0.095 Uiso 1 1 calc R U . . .
H64B H 0.602739 0.757997 0.013043 0.095 Uiso 1 1 calc R U . . .
C65 C 0.6709(4) 0.6779(6) 0.0253(3) 0.079(2) Uani 1 1 d . U . . .
H65A H 0.670984 0.668997 0.051666 0.095 Uiso 1 1 calc R U . . .
H65B H 0.647892 0.634603 0.011040 0.095 Uiso 1 1 calc R U . . .
C66 C 0.7761(4) 0.6699(6) 0.0486(3) 0.067(2) Uani 1 1 d . U . . .
H66 H 0.768597 0.669010 0.072738 0.081 Uiso 1 1 calc R U . . .
C67 C 0.7315(4) 0.6733(6) 0.0191(3) 0.073(2) Uani 1 1 d . U . . .
C68 C 0.7433(4) 0.6746(6) -0.0152(3) 0.080(2) Uani 1 1 d . U . . .
H68 H 0.712889 0.675461 -0.035979 0.096 Uiso 1 1 calc R U . . .
C69 C 0.7970(4) 0.6746(7) -0.0203(3) 0.088(3) Uani 1 1 d . U . . .
H69 H 0.804127 0.677590 -0.044539 0.105 Uiso 1 1 calc R U . . .
C70 C 0.8418(4) 0.6704(6) 0.0095(3) 0.079(2) Uani 1 1 d . U . . .
H70 H 0.879684 0.669474 0.006030 0.095 Uiso 1 1 calc R U . . .
C71 C 0.5900(3) 0.4918(6) 0.4296(2) 0.066(2) Uani 1 1 d . U . . .
H71 H 0.566929 0.514475 0.444921 0.079 Uiso 1 1 calc R U . . .
C72 C 0.5972(4) 0.4104(6) 0.4296(3) 0.072(2) Uani 1 1 d . U . . .
H72 H 0.578856 0.376936 0.444308 0.086 Uiso 1 1 calc R U . . .
C73 C 0.6313(4) 0.3767(6) 0.4079(3) 0.069(2) Uani 1 1 d . U . . .
H73 H 0.636760 0.319882 0.407755 0.083 Uiso 1 1 calc R U . . .
C74 C 0.6573(3) 0.4264(6) 0.3866(3) 0.0650(19) Uani 1 1 d . U . . .
C75 C 0.6487(3) 0.5075(6) 0.3876(2) 0.0613(19) Uani 1 1 d . U . . .
H75 H 0.667076 0.541750 0.373154 0.074 Uiso 1 1 calc R U . . .
C76 C 0.6957(4) 0.3896(6) 0.3623(3) 0.073(2) Uani 1 1 d . U . . .
H76A H 0.717733 0.433292 0.353642 0.088 Uiso 1 1 calc R U . . .
H76B H 0.722835 0.351769 0.377286 0.088 Uiso 1 1 calc R U . . .
C77 C 0.6622(4) 0.3451(6) 0.3295(3) 0.079(2) Uani 1 1 d . U . . .
H77A H 0.635024 0.308328 0.337901 0.095 Uiso 1 1 calc R U . . .
H77B H 0.688385 0.311651 0.318489 0.095 Uiso 1 1 calc R U . . .
C78 C 0.6297(4) 0.4018(6) 0.3002(3) 0.076(2) Uani 1 1 d . U . . .
H78A H 0.603932 0.370384 0.281102 0.091 Uiso 1 1 calc R U . . .
H78B H 0.606703 0.440193 0.311457 0.091 Uiso 1 1 calc R U . . .
C79 C 0.6640(4) 0.5251(6) 0.2803(2) 0.0631(19) Uani 1 1 d . U . . .
C80 C 0.750000 0.5215(8) 0.250000 0.062(3) Uani 1 2 d S TU P . .
H80 H 0.750000 0.464110 0.249999 0.074 Uiso 1 2 calc R U P . .
C81 C 0.7096(3) 0.5638(5) 0.2638(2) 0.0534(17) Uani 1 1 d . U . . .
C82 C 0.7110(3) 0.6458(5) 0.2633(2) 0.0535(18) Uani 1 1 d . U . . .
H82 H 0.683098 0.674703 0.272850 0.064 Uiso 1 1 calc R U . . .
C83 C 0.5567(5) 0.8081(7) 0.4398(3) 0.090(3) Uani 1 1 d . U . . .
H83 H 0.538515 0.770145 0.452679 0.108 Uiso 1 1 calc R U . . .
C84 C 0.5483(5) 0.8896(8) 0.4433(4) 0.104(3) Uani 1 1 d . U . . .
H84 H 0.523777 0.907503 0.458747 0.125 Uiso 1 1 calc R U . . .
C85 C 0.5739(5) 0.9448(8) 0.4255(3) 0.100(3) Uani 1 1 d . U . . .
H85 H 0.566787 1.000778 0.427912 0.120 Uiso 1 1 calc R U . . .
C86 C 0.6100(5) 0.9193(7) 0.4041(3) 0.084(2) Uani 1 1 d . U . . .
C87 C 0.6170(4) 0.8374(7) 0.4004(3) 0.076(2) Uani 1 1 d . U . . .
H87 H 0.641331 0.819701 0.384842 0.091 Uiso 1 1 calc R U . . .
C88 C 0.6386(5) 0.9790(7) 0.3829(3) 0.095(3) Uani 1 1 d . U . . .
H88A H 0.659066 1.019701 0.400226 0.114 Uiso 1 1 calc R U . . .
H88B H 0.666795 0.950085 0.371767 0.114 Uiso 1 1 calc R U . . .
C89 C 0.5971(5) 1.0219(7) 0.3529(3) 0.103(3) Uani 1 1 d . U . . .
H89A H 0.565723 1.043976 0.363436 0.124 Uiso 1 1 calc R U . . .
H89B H 0.580785 0.982281 0.333689 0.124 Uiso 1 1 calc R U . . .
C90 C 0.6246(6) 1.0911(7) 0.3352(4) 0.112(3) Uani 1 1 d . U . . .
H90A H 0.595384 1.123264 0.318632 0.135 Uiso 1 1 calc R U . . .
H90B H 0.646133 1.127266 0.354267 0.135 Uiso 1 1 calc R U . . .
C91 C 0.6832(6) 1.1013(8) 0.2934(3) 0.100(3) Uani 1 1 d . U . . .
C92 C 0.7190(4) 0.9729(6) 0.2697(2) 0.068(2) Uani 1 1 d . U . . .
H92 H 0.696651 0.943786 0.283618 0.082 Uiso 1 1 calc R U . . .
C93 C 0.7184(5) 1.0567(6) 0.2705(3) 0.080(2) Uani 1 1 d . U . . .
C94 C 0.750000 1.0995(9) 0.250000 0.081(3) Uani 1 2 d S TU P . .
H94 H 0.750002 1.156915 0.250001 0.097 Uiso 1 2 calc R U P . .
C1B C 0.0559(5) 0.2248(7) 0.1854(3) 0.157(4) Uani 1 1 d G U . . .
H1B H 0.068246 0.227606 0.162753 0.189 Uiso 1 1 calc R U . . .
C2B C -0.0011(4) 0.2353(7) 0.1861(3) 0.157(4) Uani 1 1 d G U . . .
H2B H -0.027650 0.245304 0.163872 0.188 Uiso 1 1 calc R U . . .
C3B C -0.0191(3) 0.2312(7) 0.2193(4) 0.150(4) Uani 1 1 d G U . . .
H3B H -0.058048 0.238397 0.219711 0.180 Uiso 1 1 calc R U . . .
C4B C 0.0198(5) 0.2166(7) 0.2518(3) 0.157(4) Uani 1 1 d G U . . .
H4B H 0.007450 0.213792 0.274432 0.189 Uiso 1 1 calc R U . . .
C5B C 0.0768(4) 0.2061(7) 0.2511(3) 0.159(4) Uani 1 1 d G U . . .
H5B H 0.103346 0.196094 0.273313 0.191 Uiso 1 1 calc R U . . .
C6B C 0.0948(3) 0.2102(7) 0.2179(4) 0.156(4) Uani 1 1 d G U . . .
H6B H 0.133745 0.203001 0.217474 0.188 Uiso 1 1 calc R U . . .
C7B C 0.6191(5) 0.2254(6) 0.2021(3) 0.146(4) Uani 1 1 d G U . . .
H7B H 0.607428 0.193986 0.220602 0.175 Uiso 1 1 calc R U . . .
C8B C 0.5916(4) 0.2173(6) 0.1656(4) 0.160(4) Uani 1 1 d G U . . .
H8B H 0.561029 0.180270 0.159090 0.192 Uiso 1 1 calc R U . . .
C9B C 0.6087(5) 0.2633(8) 0.1385(3) 0.166(4) Uani 1 1 d G U . . .
H9B H 0.589840 0.257715 0.113496 0.200 Uiso 1 1 calc R U . . .
C10B C 0.6534(5) 0.3174(7) 0.1479(3) 0.163(4) Uani 1 1 d G U . . .
H10B H 0.665050 0.348877 0.129415 0.196 Uiso 1 1 calc R U . . .
C11B C 0.6809(4) 0.3256(6) 0.1845(4) 0.156(4) Uani 1 1 d G U . . .
H11B H 0.711450 0.362594 0.190927 0.188 Uiso 1 1 calc R U . . .
C12B C 0.6638(5) 0.2796(7) 0.2115(3) 0.146(4) Uani 1 1 d G U . . .
H12B H 0.682639 0.285150 0.236521 0.175 Uiso 1 1 calc R U . . .
C95 C 0.2660(5) 0.1594(7) 0.2218(3) 0.093(2) Uani 1 1 d . U . . .
C96 C 0.4873(8) 0.8583(12) 0.0485(5) 0.184(6) Uani 1 1 d . U . . .
H96A H 0.464790 0.907699 0.048144 0.276 Uiso 1 1 calc R U . . .
H96B H 0.527199 0.872646 0.050168 0.276 Uiso 1 1 calc R U . . .
H96C H 0.483707 0.825462 0.069884 0.276 Uiso 1 1 calc R U . . .
N16 N 0.6175(10) 0.9512(18) -0.0436(8) 0.174(7) Uani 0.504(9) 1 d D U P C -1
O20 O 0.5797(11) 0.9124(16) -0.0621(8) 0.208(9) Uani 0.504(9) 1 d D U P C -1
O25 O 0.6111(10) 0.9961(13) -0.0197(6) 0.173(6) Uani 0.504(9) 1 d D U P C -1
O26 O 0.6630(12) 0.9566(16) -0.0425(8) 0.185(6) Uani 0.504(9) 1 d D U P C -1
N18 N 0.7680(10) 0.9434(16) -0.0258(9) 0.219(9) Uani 0.496(9) 1 d D U P C -2
O17 O 0.7161(10) 0.9395(18) -0.0309(9) 0.228(8) Uani 0.496(9) 1 d D U P C -2
O23 O 0.7966(12) 0.8860(15) -0.0114(9) 0.230(10) Uani 0.496(9) 1 d D U P C -2
O21 O 0.7903(11) 0.9922(13) -0.0430(8) 0.210(9) Uani 0.496(9) 1 d D U P C -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 N7 2.003(7) . ?
Pd1 N3 2.016(10) . ?
Pd1 N5 2.025(7) . ?
Pd1 N1 2.027(10) . ?
Pd2 N2 1.960(12) . ?
Pd2 N4 2.003(12) . ?
Pd2 N6 2.040(7) 2 ?
Pd2 N6 2.040(7) . ?
Pd3 N11 2.014(8) . ?
Pd3 N13 2.020(9) . ?
Pd3 N10 2.029(7) 2_655 ?
Pd3 N8 2.043(7) . ?
Pd4 N14 2.017(11) . ?
Pd4 N12 2.023(10) . ?
Pd4 N9 2.036(6) . ?
Pd4 N9 2.036(6) 2_655 ?
S1 O19 1.500(12) . ?
S1 C96 1.741(19) . ?
S1 C24 1.807(19) . ?
O1 C9 1.335(13) . ?
O1 C8 1.535(13) . ?
O2 C9 1.197(12) . ?
N1C O1C 1.166(14) . ?
N1C O2C 1.229(14) . ?
N1C O3C 1.277(15) . ?
O1D N1D 1.214(11) . ?
O1E N17 1.48(2) . ?
O1F N1F 0.997(18) . ?
O3 C21 1.344(16) . ?
O3 C20 1.525(15) . ?
O2D N1D 1.247(11) . ?
O2E N17 1.393(18) . ?
O2F N1F 1.233(17) . ?
O4 C21 1.211(15) . ?
O3D N1D 1.214(10) . ?
O3F N1F 1.41(2) . ?
O5 C33 1.314(10) . ?
O5 C32 1.498(10) . ?
O6 C33 1.215(10) . ?
O7 C39 1.316(11) . ?
O7 C40 1.461(11) . ?
O8 C39 1.192(11) . ?
O9 C56 1.366(11) . ?
O9 C55 1.475(9) . ?
O10 C56 1.174(10) . ?
O11 C62 1.176(11) . ?
O12 C62 1.299(11) . ?
O12 C63 1.474(11) . ?
O13 C79 1.189(10) . ?
O14 C79 1.321(10) . ?
O14 C78 1.468(10) . ?
O15 C91 1.304(14) . ?
O15 C90 1.436(13) . ?
N15 O18 1.194(14) . ?
N15 O28 1.204(9) . ?
N15 O27 1.274(8) . ?
O16 C91 1.197(13) . ?
O22 N17 1.236(16) . ?
N1 C5 1.331(14) . ?
N1 C1 1.392(14) . ?
N2 C12 1.343(12) . ?
N2 C12 1.343(12) 2 ?
N3 C17 1.334(14) . ?
N3 C13 1.349(14) . ?
N4 C22 1.352(12) . ?
N4 C22 1.353(12) 2 ?
N5 C25 1.335(13) . ?
N5 C29 1.363(12) . ?
N6 C34 1.325(11) . ?
N6 C38 1.333(11) . ?
N7 C43 1.342(12) . ?
N7 C47 1.344(13) . ?
N8 C52 1.346(11) . ?
N8 C48 1.349(11) . ?
N9 C61 1.323(10) . ?
N9 C57 1.347(10) . ?
N10 C66 1.357(11) . ?
N10 C70 1.376(12) . ?
N11 C71 1.349(11) . ?
N11 C75 1.372(11) . ?
N12 C82 1.346(9) 2_655 ?
N12 C82 1.346(9) . ?
N13 C87 1.321(12) . ?
N13 C83 1.385(12) . ?
N14 C92 1.333(11) 2_655 ?
N14 C92 1.333(11) . ?
C1 C2 1.430(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.363(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(16) . ?
C4 C6 1.484(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.498(17) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.471(16) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C11 1.464(15) . ?
C10 C11 1.422(13) . ?
C10 C11 1.422(13) 2 ?
C10 H10 0.9500 . ?
C11 C12 1.393(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.359(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.357(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.432(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(15) . ?
C16 C18 1.444(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.437(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.491(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C95 1.471(17) . ?
C22 C95 1.390(15) . ?
C22 H22 0.9500 . ?
C23 C95 1.371(14) 2 ?
C23 C95 1.371(14) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.368(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.361(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(12) . ?
C28 C30 1.544(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.530(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.540(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C35 1.488(12) . ?
C34 C35 1.380(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(12) . ?
C36 C37 1.345(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.408(11) . ?
C37 C39 1.479(13) . ?
C38 H38 0.9500 . ?
C40 C41 1.546(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.511(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C44 1.496(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.385(12) 2 ?
C43 H43 0.9500 . ?
C44 C45 1.433(14) . ?
C45 C46 1.387(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.358(13) 2 ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.361(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.365(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.336(13) . ?
C51 C53 1.528(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.527(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.548(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C58 1.497(11) . ?
C57 C58 1.396(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.412(12) . ?
C59 C60 1.373(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.401(12) . ?
C60 C62 1.513(13) . ?
C61 H61 0.9500 . ?
C63 C64 1.528(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.549(14) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C67 1.528(13) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.369(13) . ?
C66 H66 0.9500 . ?
C67 C68 1.361(13) . ?
C68 C69 1.349(14) . ?
C68 H68 0.9500 . ?
C69 C70 1.381(14) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.358(13) . ?
C71 H71 0.9500 . ?
C72 C73 1.379(13) . ?
C72 H72 0.9500 . ?
C73 C74 1.380(13) . ?
C73 H73 0.9500 . ?
C74 C75 1.360(12) . ?
C74 C76 1.543(13) . ?
C75 H75 0.9500 . ?
C76 C77 1.508(13) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.527(14) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C81 1.507(12) . ?
C80 C81 1.381(10) 2_655 ?
C80 C81 1.382(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.358(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.375(15) . ?
C83 H83 0.9500 . ?
C84 C85 1.350(16) . ?
C84 H84 0.9500 . ?
C85 C86 1.362(14) . ?
C85 H85 0.9500 . ?
C86 C87 1.376(14) . ?
C86 C88 1.514(15) . ?
C87 H87 0.9500 . ?
C88 C89 1.512(15) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.538(17) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C93 1.511(16) . ?
C92 C93 1.387(13) . ?
C92 H92 0.9500 . ?
C93 C94 1.379(12) . ?
C94 H94 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B H1B 0.9500 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.3900 . ?
C7B C12B 1.3900 . ?
C7B H7B 0.9500 . ?
C8B C9B 1.3900 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N16 O26 1.09(2) . ?
N16 O25 1.193(10) . ?
N16 O20 1.208(10) . ?
O25 O26 1.77(4) . ?
N18 O21 1.221(10) . ?
N18 O17 1.227(9) . ?
N18 O23 1.230(9) . ?

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
N7 Pd1 N3 89.6(3) . . ?
N7 Pd1 N5 175.6(3) . . ?
N3 Pd1 N5 92.0(3) . . ?
N7 Pd1 N1 88.7(3) . . ?
N3 Pd1 N1 178.1(3) . . ?
N5 Pd1 N1 89.7(3) . . ?
N2 Pd2 N4 180.0 . . ?
N2 Pd2 N6 88.9(2) . 2 ?
N4 Pd2 N6 91.1(2) . 2 ?
N2 Pd2 N6 88.9(2) . . ?
N4 Pd2 N6 91.1(2) . . ?
N6 Pd2 N6 177.9(4) 2 . ?
N11 Pd3 N13 177.5(3) . . ?
N11 Pd3 N10 90.1(3) . 2_655 ?
N13 Pd3 N10 88.6(3) . 2_655 ?
N11 Pd3 N8 90.1(3) . . ?
N13 Pd3 N8 91.0(3) . . ?
N10 Pd3 N8 177.5(3) 2_655 . ?
N14 Pd4 N12 180.0 . . ?
N14 Pd4 N9 89.93(19) . . ?
N12 Pd4 N9 90.07(19) . . ?
N14 Pd4 N9 89.93(19) . 2_655 ?
N12 Pd4 N9 90.07(19) . 2_655 ?
N9 Pd4 N9 179.9(4) . 2_655 ?
O19 S1 C96 111.7(8) . . ?
O19 S1 C24 110.4(9) . . ?
C96 S1 C24 91.3(11) . . ?
C9 O1 C8 113.8(9) . . ?
O1C N1C O2C 120.1(17) . . ?
O1C N1C O3C 125.7(16) . . ?
O2C N1C O3C 113.2(13) . . ?
C21 O3 C20 118.0(11) . . ?
C33 O5 C32 116.3(6) . . ?
C39 O7 C40 115.8(7) . . ?
C56 O9 C55 113.2(6) . . ?
C62 O12 C63 116.3(7) . . ?
C79 O14 C78 116.7(7) . . ?
C91 O15 C90 114.7(9) . . ?
O18 N15 O28 120.5(10) . . ?
O18 N15 O27 119.4(11) . . ?
O28 N15 O27 115.2(11) . . ?
C5 N1 C1 120.6(11) . . ?
C5 N1 Pd1 122.2(8) . . ?
C1 N1 Pd1 117.2(9) . . ?
C12 N2 C12 113.9(13) . 2 ?
C12 N2 Pd2 123.0(6) . . ?
C12 N2 Pd2 123.0(6) 2 . ?
O1D N1D O3D 123.5(10) . . ?
O1D N1D O2D 118.0(9) . . ?
O3D N1D O2D 118.5(10) . . ?
O1F N1F O2F 130(2) . . ?
O1F N1F O3F 122(2) . . ?
O2F N1F O3F 104.8(17) . . ?
C17 N3 C13 116.1(11) . . ?
C17 N3 Pd1 126.0(8) . . ?
C13 N3 Pd1 117.6(8) . . ?
C22 N4 C22 117.5(13) . 2 ?
C22 N4 Pd2 121.2(6) . . ?
C22 N4 Pd2 121.2(6) 2 . ?
C25 N5 C29 119.7(8) . . ?
C25 N5 Pd1 117.1(7) . . ?
C29 N5 Pd1 123.3(6) . . ?
C34 N6 C38 119.3(7) . . ?
C34 N6 Pd2 120.1(6) . . ?
C38 N6 Pd2 120.4(6) . . ?
C43 N7 C47 117.1(8) . . ?
C43 N7 Pd1 122.9(7) . . ?
C47 N7 Pd1 119.9(6) . . ?
C52 N8 C48 119.8(8) . . ?
C52 N8 Pd3 123.5(6) . . ?
C48 N8 Pd3 116.6(6) . . ?
C61 N9 C57 121.2(7) . . ?
C61 N9 Pd4 119.9(5) . . ?
C57 N9 Pd4 118.9(5) . . ?
C66 N10 C70 119.2(8) . . ?
C66 N10 Pd3 121.7(6) . 2_655 ?
C70 N10 Pd3 119.1(6) . 2_655 ?
C71 N11 C75 117.6(8) . . ?
C71 N11 Pd3 119.6(6) . . ?
C75 N11 Pd3 122.7(6) . . ?
C82 N12 C82 117.5(11) 2_655 . ?
C82 N12 Pd4 121.3(5) 2_655 . ?
C82 N12 Pd4 121.2(5) . . ?
C87 N13 C83 117.7(9) . . ?
C87 N13 Pd3 123.6(7) . . ?
C83 N13 Pd3 118.7(7) . . ?
C92 N14 C92 119.1(11) 2_655 . ?
C92 N14 Pd4 120.4(6) 2_655 . ?
C92 N14 Pd4 120.4(6) . . ?
O22 N17 O2E 127.1(18) . . ?
O22 N17 O1E 105.7(16) . . ?
O2E N17 O1E 127.2(14) . . ?
N1 C1 C2 115.4(12) . . ?
N1 C1 H1 122.3 . . ?
C2 C1 H1 122.3 . . ?
C3 C2 C1 123.2(13) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C2 C3 C4 118.3(14) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 117.8(13) . . ?
C5 C4 C6 123.8(12) . . ?
C3 C4 C6 118.4(13) . . ?
N1 C5 C4 124.5(12) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
C4 C6 C7 115.4(11) . . ?
C4 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
C4 C6 H6AB 108.4 . . ?
C7 C6 H6AB 108.4 . . ?
H6A C6 H6AB 107.5 . . ?
C8 C7 C6 115.5(11) . . ?
C8 C7 H7A 108.4 . . ?
C6 C7 H7A 108.4 . . ?
C8 C7 H7AB 108.4 . . ?
C6 C7 H7AB 108.4 . . ?
H7A C7 H7AB 107.5 . . ?
C7 C8 O1 104.5(10) . . ?
C7 C8 H8A 110.8 . . ?
O1 C8 H8A 110.8 . . ?
C7 C8 H8AB 110.8 . . ?
O1 C8 H8AB 110.8 . . ?
H8A C8 H8AB 108.9 . . ?
O2 C9 O1 125.2(10) . . ?
O2 C9 C11 123.8(11) . . ?
O1 C9 C11 110.9(10) . . ?
C11 C10 C11 117.0(14) . 2 ?
C11 C10 H10 121.5 . . ?
C11 C10 H10 121.5 2 . ?
C12 C11 C10 117.9(10) . . ?
C12 C11 C9 118.0(10) . . ?
C10 C11 C9 124.0(11) . . ?
N2 C12 C11 126.6(10) . . ?
N2 C12 H12 116.7 . . ?
C11 C12 H12 116.7 . . ?
N3 C13 C14 122.3(12) . . ?
N3 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 120.8(13) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.5(12) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 114.3(11) . . ?
C17 C16 C18 124.8(11) . . ?
C15 C16 C18 120.9(12) . . ?
N3 C17 C16 127.1(11) . . ?
N3 C17 H17 116.5 . . ?
C16 C17 H17 116.5 . . ?
C19 C18 C16 120.8(12) . . ?
C19 C18 H18A 107.1 . . ?
C16 C18 H18A 107.1 . . ?
C19 C18 H18B 107.1 . . ?
C16 C18 H18B 107.1 . . ?
H18A C18 H18B 106.8 . . ?
C18 C19 C20 114.6(14) . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 O3 104.9(12) . . ?
C19 C20 H20A 110.8 . . ?
O3 C20 H20A 110.8 . . ?
C19 C20 H20B 110.8 . . ?
O3 C20 H20B 110.8 . . ?
H20A C20 H20B 108.8 . . ?
O4 C21 O3 123.9(13) . . ?
O4 C21 C95 125.4(13) . . ?
O3 C21 C95 110.5(12) . . ?
N4 C22 C95 122.6(10) . . ?
N4 C22 H22 118.7 . . ?
C95 C22 H22 118.7 . . ?
C95 C23 C95 120.4(16) 2 . ?
C95 C23 H23 119.8 2 . ?
C95 C23 H23 119.8 . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 121.1(11) . . ?
N5 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 119.6(11) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 119.5(9) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.4(9) . . ?
C27 C28 C30 121.0(8) . . ?
C29 C28 C30 119.6(9) . . ?
N5 C29 C28 120.4(9) . . ?
N5 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C28 111.6(8) . . ?
C31 C30 H30A 109.3 . . ?
C28 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C28 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 111.1(8) . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
O5 C32 C31 105.1(7) . . ?
O5 C32 H32A 110.7 . . ?
C31 C32 H32A 110.7 . . ?
O5 C32 H32B 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
O6 C33 O5 124.4(8) . . ?
O6 C33 C35 123.8(8) . . ?
O5 C33 C35 111.6(7) . . ?
N6 C34 C35 122.1(8) . . ?
N6 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 119.1(8) . . ?
C34 C35 C33 120.4(8) . . ?
C36 C35 C33 120.5(7) . . ?
C37 C36 C35 118.5(8) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C36 C37 C38 119.9(8) . . ?
C36 C37 C39 123.6(8) . . ?
C38 C37 C39 116.5(8) . . ?
N6 C38 C37 121.0(8) . . ?
N6 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
O8 C39 O7 123.1(9) . . ?
O8 C39 C37 123.9(9) . . ?
O7 C39 C37 113.0(8) . . ?
O7 C40 C41 107.5(8) . . ?
O7 C40 H40A 110.2 . . ?
C41 C40 H40A 110.2 . . ?
O7 C40 H40B 110.2 . . ?
C41 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C42 C41 C40 114.8(8) . . ?
C42 C41 H41A 108.6 . . ?
C40 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C40 C41 H41B 108.6 . . ?
H41A C41 H41B 107.5 . . ?
C44 C42 C41 111.8(9) . . ?
C44 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
C44 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
N7 C43 C44 123.7(10) . 2 ?
N7 C43 H43 118.1 . . ?
C44 C43 H43 118.1 2 . ?
C43 C44 C45 116.8(9) 2 . ?
C43 C44 C42 122.2(9) 2 . ?
C45 C44 C42 121.0(8) . . ?
C46 C45 C44 119.3(9) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C47 C46 C45 117.9(10) 2 . ?
C47 C46 H46 121.1 2 . ?
C45 C46 H46 121.1 . . ?
N7 C47 C46 125.1(10) . 2 ?
N7 C47 H47 117.5 . . ?
C46 C47 H47 117.5 2 . ?
N8 C48 C49 119.2(9) . . ?
N8 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C48 C49 C50 120.5(8) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C51 119.9(9) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C52 C51 C50 117.5(9) . . ?
C52 C51 C53 121.4(8) . . ?
C50 C51 C53 121.0(8) . . ?
C51 C52 N8 123.0(8) . . ?
C51 C52 H52 118.5 . . ?
N8 C52 H52 118.5 . . ?
C54 C53 C51 111.3(8) . . ?
C54 C53 H53A 109.4 . . ?
C51 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C51 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 C55 112.8(9) . . ?
C53 C54 H54A 109.0 . . ?
C55 C54 H54A 109.0 . . ?
C53 C54 H54B 109.0 . . ?
C55 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
O9 C55 C54 105.0(7) . . ?
O9 C55 H55A 110.7 . . ?
C54 C55 H55A 110.7 . . ?
O9 C55 H55B 110.7 . . ?
C54 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?
O10 C56 O9 126.2(8) . . ?
O10 C56 C58 124.3(9) . . ?
O9 C56 C58 109.4(7) . . ?
N9 C57 C58 120.4(7) . . ?
N9 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C57 C58 C59 119.9(7) . . ?
C57 C58 C56 121.7(8) . . ?
C59 C58 C56 118.4(8) . . ?
C60 C59 C58 116.9(8) . . ?
C60 C59 H59 121.6 . . ?
C58 C59 H59 121.6 . . ?
C59 C60 C61 121.2(8) . . ?
C59 C60 C62 121.7(8) . . ?
C61 C60 C62 117.1(8) . . ?
N9 C61 C60 120.4(7) . . ?
N9 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
O11 C62 O12 126.8(9) . . ?
O11 C62 C60 122.8(9) . . ?
O12 C62 C60 110.4(8) . . ?
O12 C63 C64 106.4(8) . . ?
O12 C63 H63A 110.5 . . ?
C64 C63 H63A 110.5 . . ?
O12 C63 H63B 110.5 . . ?
C64 C63 H63B 110.5 . . ?
H63A C63 H63B 108.6 . . ?
C63 C64 C65 114.7(8) . . ?
C63 C64 H64A 108.6 . . ?
C65 C64 H64A 108.6 . . ?
C63 C64 H64B 108.6 . . ?
C65 C64 H64B 108.6 . . ?
H64A C64 H64B 107.6 . . ?
C67 C65 C64 111.1(8) . . ?
C67 C65 H65A 109.4 . . ?
C64 C65 H65A 109.4 . . ?
C67 C65 H65B 109.4 . . ?
C64 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
N10 C66 C67 122.0(9) . . ?
N10 C66 H66 119.0 . . ?
C67 C66 H66 119.0 . . ?
C68 C67 C66 118.0(9) . . ?
C68 C67 C65 121.9(9) . . ?
C66 C67 C65 120.1(9) . . ?
C69 C68 C67 121.6(10) . . ?
C69 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C68 C69 C70 120.0(10) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
N10 C70 C69 119.1(9) . . ?
N10 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
N11 C71 C72 122.3(9) . . ?
N11 C71 H71 118.9 . . ?
C72 C71 H71 118.9 . . ?
C71 C72 C73 119.6(9) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C72 C73 C74 119.3(10) . . ?
C72 C73 H73 120.3 . . ?
C74 C73 H73 120.3 . . ?
C75 C74 C73 118.8(9) . . ?
C75 C74 C76 121.3(8) . . ?
C73 C74 C76 120.0(9) . . ?
C74 C75 N11 122.4(8) . . ?
C74 C75 H75 118.8 . . ?
N11 C75 H75 118.8 . . ?
C77 C76 C74 112.2(8) . . ?
C77 C76 H76A 109.2 . . ?
C74 C76 H76A 109.2 . . ?
C77 C76 H76B 109.2 . . ?
C74 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C76 C77 C78 112.8(9) . . ?
C76 C77 H77A 109.0 . . ?
C78 C77 H77A 109.0 . . ?
C76 C77 H77B 109.0 . . ?
C78 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
O14 C78 C77 108.1(8) . . ?
O14 C78 H78A 110.1 . . ?
C77 C78 H78A 110.1 . . ?
O14 C78 H78B 110.1 . . ?
C77 C78 H78B 110.1 . . ?
H78A C78 H78B 108.4 . . ?
O13 C79 O14 125.7(8) . . ?
O13 C79 C81 122.6(9) . . ?
O14 C79 C81 111.7(8) . . ?
C81 C80 C81 119.2(12) 2_655 . ?
C81 C80 H80 120.4 2_655 . ?
C81 C80 H80 120.4 . . ?
C82 C81 C80 118.7(8) . . ?
C82 C81 C79 116.9(7) . . ?
C80 C81 C79 124.4(9) . . ?
N12 C82 C81 123.0(8) . . ?
N12 C82 H82 118.5 . . ?
C81 C82 H82 118.5 . . ?
C84 C83 N13 119.2(10) . . ?
C84 C83 H83 120.4 . . ?
N13 C83 H83 120.4 . . ?
C85 C84 C83 121.6(11) . . ?
C85 C84 H84 119.2 . . ?
C83 C84 H84 119.2 . . ?
C84 C85 C86 119.3(12) . . ?
C84 C85 H85 120.3 . . ?
C86 C85 H85 120.3 . . ?
C85 C86 C87 118.0(11) . . ?
C85 C86 C88 121.0(11) . . ?
C87 C86 C88 120.9(9) . . ?
N13 C87 C86 124.2(9) . . ?
N13 C87 H87 117.9 . . ?
C86 C87 H87 117.9 . . ?
C89 C88 C86 112.7(10) . . ?
C89 C88 H88A 109.1 . . ?
C86 C88 H88A 109.1 . . ?
C89 C88 H88B 109.1 . . ?
C86 C88 H88B 109.1 . . ?
H88A C88 H88B 107.8 . . ?
C88 C89 C90 112.8(11) . . ?
C88 C89 H89A 109.0 . . ?
C90 C89 H89A 109.0 . . ?
C88 C89 H89B 109.0 . . ?
C90 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
O15 C90 C89 105.7(9) . . ?
O15 C90 H90A 110.6 . . ?
C89 C90 H90A 110.6 . . ?
O15 C90 H90B 110.6 . . ?
C89 C90 H90B 110.6 . . ?
H90A C90 H90B 108.7 . . ?
O16 C91 O15 124.9(11) . . ?
O16 C91 C93 122.8(11) . . ?
O15 C91 C93 112.3(10) . . ?
N14 C92 C93 121.8(9) . . ?
N14 C92 H92 119.1 . . ?
C93 C92 H92 119.1 . . ?
C94 C93 C92 119.5(10) . . ?
C94 C93 C91 119.8(10) . . ?
C92 C93 C91 120.6(10) . . ?
C93 C94 C93 118.1(14) 2_655 . ?
C93 C94 H94 120.9 2_655 . ?
C93 C94 H94 120.9 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C6B C1B H1B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C8B C7B C12B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C12B C7B H7B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C7B C12B H12B 120.0 . . ?
C23 C95 C22 118.5(12) . . ?
C23 C95 C21 118.7(12) . . ?
C22 C95 C21 122.8(11) . . ?
S1 C96 H96A 109.5 . . ?
S1 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
S1 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O26 N16 O25 102(3) . . ?
O26 N16 O20 135(3) . . ?
O25 N16 O20 123.7(16) . . ?
N16 O25 O26 37.1(11) . . ?
N16 O26 O25 41.2(17) . . ?
O21 N18 O17 120.0(13) . . ?
O21 N18 O23 118.0(12) . . ?
O17 N18 O23 119.3(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 5.0(15) . . . . ?
Pd1 N1 C1 C2 -177.1(8) . . . . ?
N1 C1 C2 C3 -2.4(19) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C2 C3 C4 C5 3.0(18) . . . . ?
C2 C3 C4 C6 -177.0(12) . . . . ?
C1 N1 C5 C4 -3.9(16) . . . . ?
Pd1 N1 C5 C4 178.4(8) . . . . ?
C3 C4 C5 N1 -0.3(17) . . . . ?
C6 C4 C5 N1 179.6(10) . . . . ?
C5 C4 C6 C7 -106.0(14) . . . . ?
C3 C4 C6 C7 73.9(15) . . . . ?
C4 C6 C7 C8 60.5(16) . . . . ?
C6 C7 C8 O1 73.4(14) . . . . ?
C9 O1 C8 C7 -150.4(10) . . . . ?
C8 O1 C9 O2 -0.8(14) . . . . ?
C8 O1 C9 C11 -178.6(8) . . . . ?
C11 C10 C11 C12 0.7(5) 2 . . . ?
C11 C10 C11 C9 -177.7(10) 2 . . . ?
O2 C9 C11 C12 15.5(14) . . . . ?
O1 C9 C11 C12 -166.7(8) . . . . ?
O2 C9 C11 C10 -166.1(9) . . . . ?
O1 C9 C11 C10 11.7(12) . . . . ?
C12 N2 C12 C11 0.8(6) 2 . . . ?
Pd2 N2 C12 C11 -179.2(6) . . . . ?
C10 C11 C12 N2 -1.6(12) . . . . ?
C9 C11 C12 N2 177.0(7) . . . . ?
C17 N3 C13 C14 1.6(15) . . . . ?
Pd1 N3 C13 C14 175.6(8) . . . . ?
N3 C13 C14 C15 0.2(17) . . . . ?
C13 C14 C15 C16 -1.1(17) . . . . ?
C14 C15 C16 C17 0.3(16) . . . . ?
C14 C15 C16 C18 178.0(11) . . . . ?
C13 N3 C17 C16 -2.7(15) . . . . ?
Pd1 N3 C17 C16 -176.0(8) . . . . ?
C15 C16 C17 N3 1.8(16) . . . . ?
C18 C16 C17 N3 -175.9(11) . . . . ?
C17 C16 C18 C19 106.9(16) . . . . ?
C15 C16 C18 C19 -70.6(18) . . . . ?
C16 C18 C19 C20 164.7(13) . . . . ?
C18 C19 C20 O3 60.8(17) . . . . ?
C21 O3 C20 C19 -176.9(13) . . . . ?
C20 O3 C21 O4 5(2) . . . . ?
C20 O3 C21 C95 179.6(12) . . . . ?
C22 N4 C22 C95 0.4(8) 2 . . . ?
Pd2 N4 C22 C95 -179.6(8) . . . . ?
C29 N5 C25 C26 5.4(17) . . . . ?
Pd1 N5 C25 C26 -174.8(9) . . . . ?
N5 C25 C26 C27 -2.0(18) . . . . ?
C25 C26 C27 C28 -2.9(18) . . . . ?
C26 C27 C28 C29 4.3(17) . . . . ?
C26 C27 C28 C30 -179.2(11) . . . . ?
C25 N5 C29 C28 -4.0(16) . . . . ?
Pd1 N5 C29 C28 176.3(8) . . . . ?
C27 C28 C29 N5 -0.9(16) . . . . ?
C30 C28 C29 N5 -177.5(10) . . . . ?
C27 C28 C30 C31 58.9(14) . . . . ?
C29 C28 C30 C31 -124.6(10) . . . . ?
C28 C30 C31 C32 -172.5(8) . . . . ?
C33 O5 C32 C31 176.3(9) . . . . ?
C30 C31 C32 O5 -64.3(10) . . . . ?
C32 O5 C33 O6 -0.3(15) . . . . ?
C32 O5 C33 C35 175.7(8) . . . . ?
C38 N6 C34 C35 0.5(13) . . . . ?
Pd2 N6 C34 C35 -174.6(7) . . . . ?
N6 C34 C35 C36 0.0(14) . . . . ?
N6 C34 C35 C33 -179.1(8) . . . . ?
O6 C33 C35 C34 177.9(10) . . . . ?
O5 C33 C35 C34 1.8(13) . . . . ?
O6 C33 C35 C36 -1.2(15) . . . . ?
O5 C33 C35 C36 -177.3(9) . . . . ?
C34 C35 C36 C37 -1.4(14) . . . . ?
C33 C35 C36 C37 177.7(9) . . . . ?
C35 C36 C37 C38 2.3(14) . . . . ?
C35 C36 C37 C39 -175.1(9) . . . . ?
C34 N6 C38 C37 0.4(13) . . . . ?
Pd2 N6 C38 C37 175.5(7) . . . . ?
C36 C37 C38 N6 -1.9(15) . . . . ?
C39 C37 C38 N6 175.7(9) . . . . ?
C40 O7 C39 O8 -0.1(15) . . . . ?
C40 O7 C39 C37 177.4(8) . . . . ?
C36 C37 C39 O8 159.1(11) . . . . ?
C38 C37 C39 O8 -18.4(16) . . . . ?
C36 C37 C39 O7 -18.4(14) . . . . ?
C38 C37 C39 O7 164.1(9) . . . . ?
C39 O7 C40 C41 156.2(8) . . . . ?
O7 C40 C41 C42 -63.3(10) . . . . ?
C40 C41 C42 C44 -69.4(11) . . . . ?
C47 N7 C43 C44 -0.4(15) . . . 2 ?
Pd1 N7 C43 C44 175.8(8) . . . 2 ?
C41 C42 C44 C43 89.6(12) . . . 2 ?
C41 C42 C44 C45 -88.2(12) . . . . ?
C43 C44 C45 C46 2.3(15) 2 . . . ?
C42 C44 C45 C46 -179.8(10) . . . . ?
C44 C45 C46 C47 -0.5(16) . . . 2 ?
C43 N7 C47 C46 2.6(17) . . . 2 ?
Pd1 N7 C47 C46 -173.7(9) . . . 2 ?
C52 N8 C48 C49 -0.8(14) . . . . ?
Pd3 N8 C48 C49 179.8(8) . . . . ?
N8 C48 C49 C50 -0.8(16) . . . . ?
C48 C49 C50 C51 2.0(17) . . . . ?
C49 C50 C51 C52 -1.5(16) . . . . ?
C49 C50 C51 C53 -177.3(10) . . . . ?
C50 C51 C52 N8 -0.1(15) . . . . ?
C53 C51 C52 N8 175.6(9) . . . . ?
C48 N8 C52 C51 1.3(15) . . . . ?
Pd3 N8 C52 C51 -179.3(8) . . . . ?
C52 C51 C53 C54 -114.2(10) . . . . ?
C50 C51 C53 C54 61.3(13) . . . . ?
C51 C53 C54 C55 -173.2(8) . . . . ?
C56 O9 C55 C54 -169.9(8) . . . . ?
C53 C54 C55 O9 -69.4(11) . . . . ?
C55 O9 C56 O10 1.0(15) . . . . ?
C55 O9 C56 C58 178.4(8) . . . . ?
C61 N9 C57 C58 -0.6(12) . . . . ?
Pd4 N9 C57 C58 179.5(6) . . . . ?
N9 C57 C58 C59 1.8(13) . . . . ?
N9 C57 C58 C56 -179.7(8) . . . . ?
O10 C56 C58 C57 171.4(10) . . . . ?
O9 C56 C58 C57 -6.0(13) . . . . ?
O10 C56 C58 C59 -10.0(15) . . . . ?
O9 C56 C58 C59 172.5(8) . . . . ?
C57 C58 C59 C60 -2.9(13) . . . . ?
C56 C58 C59 C60 178.6(9) . . . . ?
C58 C59 C60 C61 3.0(14) . . . . ?
C58 C59 C60 C62 -179.6(9) . . . . ?
C57 N9 C61 C60 0.7(12) . . . . ?
Pd4 N9 C61 C60 -179.4(6) . . . . ?
C59 C60 C61 N9 -1.9(14) . . . . ?
C62 C60 C61 N9 -179.4(8) . . . . ?
C63 O12 C62 O11 -0.9(17) . . . . ?
C63 O12 C62 C60 178.7(8) . . . . ?
C59 C60 C62 O11 166.3(11) . . . . ?
C61 C60 C62 O11 -16.2(16) . . . . ?
C59 C60 C62 O12 -13.4(14) . . . . ?
C61 C60 C62 O12 164.1(8) . . . . ?
C62 O12 C63 C64 143.1(9) . . . . ?
O12 C63 C64 C65 -67.3(10) . . . . ?
C63 C64 C65 C67 -69.3(11) . . . . ?
C70 N10 C66 C67 1.3(14) . . . . ?
Pd3 N10 C66 C67 -179.7(7) 2_655 . . . ?
N10 C66 C67 C68 -0.1(15) . . . . ?
N10 C66 C67 C65 -178.4(9) . . . . ?
C64 C65 C67 C68 -66.3(13) . . . . ?
C64 C65 C67 C66 111.9(10) . . . . ?
C66 C67 C68 C69 -1.7(16) . . . . ?
C65 C67 C68 C69 176.6(10) . . . . ?
C67 C68 C69 C70 2.3(17) . . . . ?
C66 N10 C70 C69 -0.6(14) . . . . ?
Pd3 N10 C70 C69 -179.7(8) 2_655 . . . ?
C68 C69 C70 N10 -1.1(16) . . . . ?
C75 N11 C71 C72 -1.7(11) . . . . ?
Pd3 N11 C71 C72 -178.0(6) . . . . ?
N11 C71 C72 C73 1.1(13) . . . . ?
C71 C72 C73 C74 -0.3(13) . . . . ?
C72 C73 C74 C75 0.2(13) . . . . ?
C72 C73 C74 C76 179.8(8) . . . . ?
C73 C74 C75 N11 -0.9(13) . . . . ?
C76 C74 C75 N11 179.5(8) . . . . ?
C71 N11 C75 C74 1.6(11) . . . . ?
Pd3 N11 C75 C74 177.8(6) . . . . ?
C75 C74 C76 C77 -108.3(10) . . . . ?
C73 C74 C76 C77 72.1(11) . . . . ?
C74 C76 C77 C78 72.7(10) . . . . ?
C79 O14 C78 C77 -132.5(8) . . . . ?
C76 C77 C78 O14 68.3(10) . . . . ?
C78 O14 C79 O13 -0.1(13) . . . . ?
C78 O14 C79 C81 178.8(7) . . . . ?
C81 C80 C81 C82 0.0(5) 2_655 . . . ?
C81 C80 C81 C79 -178.7(9) 2_655 . . . ?
O13 C79 C81 C82 7.2(13) . . . . ?
O14 C79 C81 C82 -171.8(7) . . . . ?
O13 C79 C81 C80 -174.1(8) . . . . ?
O14 C79 C81 C80 6.9(11) . . . . ?
C82 N12 C82 C81 0.0(5) 2_655 . . . ?
Pd4 N12 C82 C81 -180.0(5) . . . . ?
C80 C81 C82 N12 0.0(10) . . . . ?
C79 C81 C82 N12 178.8(7) . . . . ?
C87 N13 C83 C84 1.2(15) . . . . ?
Pd3 N13 C83 C84 -179.5(9) . . . . ?
N13 C83 C84 C85 -0.5(19) . . . . ?
C83 C84 C85 C86 -1(2) . . . . ?
C84 C85 C86 C87 2.5(19) . . . . ?
C84 C85 C86 C88 178.6(12) . . . . ?
C83 N13 C87 C86 -0.1(15) . . . . ?
Pd3 N13 C87 C86 -179.3(8) . . . . ?
C85 C86 C87 N13 -1.8(17) . . . . ?
C88 C86 C87 N13 -177.9(10) . . . . ?
C85 C86 C88 C89 -66.2(16) . . . . ?
C87 C86 C88 C89 109.7(12) . . . . ?
C86 C88 C89 C90 171.7(10) . . . . ?
C91 O15 C90 C89 170.8(11) . . . . ?
C88 C89 C90 O15 69.4(13) . . . . ?
C90 O15 C91 O16 1(2) . . . . ?
C90 O15 C91 C93 -175.6(11) . . . . ?
C92 N14 C92 C93 -0.5(7) 2_655 . . . ?
Pd4 N14 C92 C93 179.5(7) . . . . ?
N14 C92 C93 C94 0.9(13) . . . . ?
N14 C92 C93 C91 -179.4(9) . . . . ?
O16 C91 C93 C94 11.4(19) . . . . ?
O15 C91 C93 C94 -171.6(9) . . . . ?
O16 C91 C93 C92 -168.2(12) . . . . ?
O15 C91 C93 C92 8.7(17) . . . . ?
C92 C93 C94 C93 -0.4(6) . . . 2_655 ?
C91 C93 C94 C93 179.9(12) . . . 2_655 ?
C6B C1B C2B C3B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C12B C7B C8B C9B 0.0 . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C10B C11B C12B C7B 0.0 . . . . ?
C8B C7B C12B C11B 0.0 . . . . ?
C95 C23 C95 C22 0.3(7) 2 . . . ?
C95 C23 C95 C21 177.7(13) 2 . . . ?
N4 C22 C95 C23 -0.7(15) . . . . ?
N4 C22 C95 C21 -177.9(11) . . . . ?
O4 C21 C95 C23 -13(2) . . . . ?
O3 C21 C95 C23 172.5(11) . . . . ?
O4 C21 C95 C22 164.5(14) . . . . ?
O3 C21 C95 C22 -10.2(19) . . . . ?
O20 N16 O25 O26 179(7) . . . . ?
O20 N16 O26 O25 -179(8) . . . . ?

_refine_diff_density_max         2.423
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.119





_vrf_PLAT029_NO3_6               
;
RESPONSE: Caused by data problems collected by synchrotron.
;




_vrf_PLAT306_NO3_6               
;
RESPONSE: Caused by highly disordered H atom.
;






























####################################################################### 
# 
# 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_NO3_1_ClO4_5
_database_code_depnum_ccdc_archive 'CCDC 1991140'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2020-03-18 deposited with the CCDC.	2020-04-09 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            'C95 H101 Cl4 N15 O40 Pd3'
_chemical_formula_weight         2553.90

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'
Cl Cl 0.1798 0.2039 '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'

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

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

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

_cell_length_a                   14.393(3)
_cell_length_b                   19.113(4)
_cell_length_c                   23.510(5)
_cell_angle_alpha                98.23(3)
_cell_angle_beta                 106.16(3)
_cell_angle_gamma                90.40(3)
_cell_volume                     6140(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    80674
_cell_measurement_theta_min      0.458
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             2604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.819
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            40928
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.466
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_full        27.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             20519
_reflns_number_gt                11521
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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         20519
_refine_ls_number_parameters     1455
_refine_ls_number_restraints     1540
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.1065
_refine_ls_wR_factor_ref         0.3226
_refine_ls_wR_factor_gt          0.2957
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.140
_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
N1 N 0.0861(8) 0.8316(5) 0.2743(5) 0.116(3) Uani 1 1 d . U . . .
C1 C 0.4592(7) 0.7189(5) 0.6192(4) 0.0686(19) Uani 1 1 d . U . . .
H1 H 0.416070 0.722897 0.581173 0.082 Uiso 1 1 calc R U . . .
Pd01 Pd 0.29281(5) 0.64076(3) 0.63875(3) 0.0578(2) Uani 1 1 d . U . . .
N2 N 0.2415(6) 0.7350(4) 0.6675(3) 0.0721(17) Uani 1 1 d . U . . .
O2 O 0.1502(11) 0.8807(6) 0.5565(4) 0.190(4) Uani 1 1 d . U . . .
C2 C 0.5048(10) 0.8063(10) 0.3855(6) 0.161(4) Uani 1 1 d D U . . .
H2A H 0.533763 0.855021 0.392232 0.193 Uiso 1 1 calc R U . . .
H2AB H 0.553188 0.772171 0.378308 0.193 Uiso 1 1 calc R U . . .
Cl2 Cl -0.1075(2) 0.61421(16) -0.00444(11) 0.0933(8) Uani 1 1 d . U . . .
Pd02 Pd 0.50738(5) 0.74848(4) 1.00591(3) 0.0725(3) Uani 1 1 d . U . . .
N3 N 0.4572(6) 0.8476(4) 1.0178(4) 0.0845(19) Uani 1 1 d . U . . .
O3 O 0.1276(13) 0.9592(7) 0.6311(5) 0.237(6) Uani 1 1 d . U . . .
Cl3 Cl 0.6351(5) 0.7829(3) 0.2088(3) 0.194(2) Uani 1 1 d . U . . .
Pd03 Pd 0.12749(6) 0.73566(4) 0.24747(3) 0.0776(3) Uani 1 1 d . U . . .
N4 N -0.0112(6) 0.6984(4) 0.2279(3) 0.0784(17) Uani 1 1 d . U . . .
O4 O 0.2168(6) 0.7748(4) 0.8407(3) 0.097(2) Uani 1 1 d . U . . .
N5 N 0.1573(5) 0.5973(4) 0.6262(3) 0.0646(15) Uani 1 1 d . U . . .
C5 C 0.0936(12) 0.8513(7) 0.3317(7) 0.140(3) Uani 1 1 d . U . . .
H5 H 0.118319 0.820747 0.360241 0.168 Uiso 1 1 calc R U . . .
O5 O 0.1823(6) 0.8854(4) 0.8270(3) 0.103(2) Uani 1 1 d . U . . .
C6 C 0.1065(16) 0.8999(10) 0.4528(7) 0.188(4) Uani 1 1 d . U . . .
H6A H 0.173039 0.886256 0.453708 0.225 Uiso 1 1 calc R U . . .
H6AB H 0.064025 0.856201 0.440567 0.225 Uiso 1 1 calc R U . . .
O6 O -0.0621(4) 0.6019(3) 0.4715(2) 0.0744(15) Uani 1 1 d . U . . .
N6 N 0.3782(5) 0.7070(4) 1.0064(3) 0.0699(16) Uani 1 1 d . U . . .
N7 N 0.1629(5) 0.6385(4) 0.2175(3) 0.0716(16) Uani 1 1 d . U . . .
O7 O -0.1665(5) 0.5489(5) 0.5070(3) 0.121(3) Uani 1 1 d . U . . .
C7 C 0.0767(17) 0.9431(10) 0.4111(7) 0.189(4) Uani 1 1 d . U . . .
H7A H 0.123883 0.984156 0.422960 0.227 Uiso 1 1 calc R U . . .
H7B H 0.014528 0.961319 0.415665 0.227 Uiso 1 1 calc R U . . .
O8 O -0.0500(5) 0.4827(4) 0.7120(3) 0.093(2) Uani 1 1 d . U . . .
N8 N 0.3511(5) 0.5466(3) 0.6154(3) 0.0580(14) Uani 1 1 d . U . . .
N9 N 0.5594(5) 0.6503(4) 0.9981(3) 0.0673(15) Uani 1 1 d . U . . .
C9 C 0.1504(15) 0.9031(9) 0.6140(6) 0.169(4) Uani 1 1 d . U . . .
O9 O 0.0858(4) 0.5396(3) 0.7720(2) 0.0741(15) Uani 1 1 d . U . . .
O10 O 0.3536(4) 0.4762(3) 0.4433(2) 0.0702(14) Uani 1 1 d . U . . .
O11 O 0.4239(6) 0.3771(4) 0.4684(3) 0.112(3) Uani 1 1 d . U . . .
N11 N 0.4284(5) 0.6855(4) 0.6577(3) 0.0661(15) Uani 1 1 d . U . . .
C12 C 0.0565(12) 0.8768(7) 0.2340(7) 0.141(4) Uani 1 1 d . U . . .
H12 H 0.054943 0.861117 0.193548 0.169 Uiso 1 1 calc R U . . .
O12 O 0.5427(5) 0.3605(4) 0.6879(3) 0.092(2) Uani 1 1 d . U . . .
N12 N 0.6388(6) 0.7904(4) 1.0087(3) 0.0770(17) Uani 1 1 d . U . . .
O13 O 0.4979(4) 0.4413(3) 0.7509(2) 0.0702(14) Uani 1 1 d . U . . .
C13 C 0.0296(14) 0.9416(9) 0.2479(8) 0.162(4) Uani 1 1 d . U . . .
H13 H 0.006699 0.971849 0.218759 0.195 Uiso 1 1 calc R U . . .
C14 C 0.0367(14) 0.9608(9) 0.3038(8) 0.167(4) Uani 1 1 d . U . . .
H14 H 0.022016 1.008385 0.314486 0.200 Uiso 1 1 calc R U . . .
O14 O 0.5225(6) 0.7897(5) 0.5423(4) 0.135(3) Uani 1 1 d . U . . .
O15 O 0.6684(7) 0.8099(7) 0.6039(4) 0.168(4) Uani 1 1 d . U . . .
C15 C 0.0626(15) 0.9217(9) 0.3499(7) 0.166(4) Uani 1 1 d . U . . .
O16 O 0.7263(5) 0.7339(4) 0.8034(3) 0.0938(19) Uani 1 1 d . U . . .
C16 C 0.1059(16) 0.9314(10) 0.5135(7) 0.195(4) Uani 1 1 d . U . . .
H16A H 0.038591 0.940106 0.514606 0.234 Uiso 1 1 calc R U . . .
H16B H 0.143678 0.977268 0.525300 0.234 Uiso 1 1 calc R U . . .
O17 O 0.6272(5) 0.6549(4) 0.8167(3) 0.103(2) Uani 1 1 d . U . . .
C17 C 0.2179(9) 0.7827(6) 0.6335(5) 0.102(3) Uani 1 1 d . U . . .
H17 H 0.223807 0.773784 0.593946 0.122 Uiso 1 1 calc R U . A .
C19 C 0.1755(10) 0.8589(6) 0.7100(5) 0.106(3) Uani 1 1 d . U . . .
H19 H 0.149867 0.901513 0.723916 0.127 Uiso 1 1 calc R U . A .
C20 C 0.2052(8) 0.8079(5) 0.7468(4) 0.080(2) Uani 1 1 d . U . . .
C21 C 0.2380(7) 0.7477(5) 0.7236(4) 0.0698(19) Uani 1 1 d . U . . .
H21 H 0.259678 0.712886 0.748734 0.084 Uiso 1 1 calc R U . . .
C22 C 0.2027(8) 0.8203(5) 0.8104(4) 0.082(2) Uani 1 1 d . U . . .
C23 C 0.1729(10) 0.9032(6) 0.8878(5) 0.106(3) Uani 1 1 d . U . . .
H23A H 0.208064 0.869612 0.913624 0.128 Uiso 1 1 calc R U . . .
H23B H 0.103912 0.900570 0.887139 0.128 Uiso 1 1 calc R U . . .
C24 C 0.2153(9) 0.9767(5) 0.9113(5) 0.104(3) Uani 1 1 d . U . . .
H24A H 0.196226 0.994222 0.947916 0.125 Uiso 1 1 calc R U . . .
H24B H 0.187532 1.007680 0.881110 0.125 Uiso 1 1 calc R U . . .
C25 C 0.3276(10) 0.9826(6) 0.9263(5) 0.108(3) Uani 1 1 d . U . . .
H25A H 0.347009 0.961059 0.890777 0.130 Uiso 1 1 calc R U . . .
H25B H 0.349031 1.033345 0.934832 0.130 Uiso 1 1 calc R U . . .
C26 C 0.4124(8) 0.8811(5) 0.9724(5) 0.091(2) Uani 1 1 d . U . . .
H26 H 0.403030 0.857585 0.932677 0.109 Uiso 1 1 calc R U . . .
C27 C 0.3801(9) 0.9465(5) 0.9804(5) 0.096(2) Uani 1 1 d . U . . .
C28 C 0.3931(9) 0.9813(6) 1.0380(5) 0.101(3) Uani 1 1 d . U . . .
H28 H 0.371053 1.027652 1.044876 0.121 Uiso 1 1 calc R U . . .
C29 C 0.4386(9) 0.9473(6) 1.0848(5) 0.100(3) Uani 1 1 d . U . . .
H29 H 0.448739 0.969752 1.124987 0.120 Uiso 1 1 calc R U . . .
C30 C 0.4690(8) 0.8811(5) 1.0732(5) 0.091(2) Uani 1 1 d . U . . .
H30 H 0.500081 0.857778 1.106022 0.109 Uiso 1 1 calc R U . . .
C31 C -0.0697(8) 0.6911(5) 0.1727(4) 0.082(2) Uani 1 1 d . U . . .
H31 H -0.046769 0.705467 0.141771 0.098 Uiso 1 1 calc R U . . .
C32 C -0.1637(8) 0.6629(6) 0.1590(4) 0.087(2) Uani 1 1 d . U . . .
H32 H -0.204229 0.658038 0.118972 0.105 Uiso 1 1 calc R U . . .
C33 C -0.1991(8) 0.6417(6) 0.2038(4) 0.087(2) Uani 1 1 d . U . . .
H33 H -0.263348 0.622306 0.195183 0.105 Uiso 1 1 calc R U . . .
C34 C -0.1352(7) 0.6504(5) 0.2627(4) 0.078(2) Uani 1 1 d . U . . .
C35 C -0.0428(7) 0.6779(5) 0.2725(4) 0.076(2) Uani 1 1 d . U . . .
H35 H 0.000372 0.682786 0.311821 0.091 Uiso 1 1 calc R U . . .
C36 C -0.1712(7) 0.6291(6) 0.3135(4) 0.083(2) Uani 1 1 d . U . . .
H36A H -0.224580 0.659536 0.318499 0.099 Uiso 1 1 calc R U . . .
H36B H -0.198308 0.579654 0.301550 0.099 Uiso 1 1 calc R U . . .
C37 C -0.0947(7) 0.6343(5) 0.3735(4) 0.075(2) Uani 1 1 d . U . . .
H37A H -0.038488 0.606902 0.368864 0.090 Uiso 1 1 calc R U . . .
H37B H -0.072092 0.684326 0.388527 0.090 Uiso 1 1 calc R U . . .
C38 C -0.1377(7) 0.6056(6) 0.4168(4) 0.079(2) Uani 1 1 d . U . . .
H38A H -0.188284 0.636744 0.425462 0.094 Uiso 1 1 calc R U . . .
H38B H -0.168068 0.557859 0.399357 0.094 Uiso 1 1 calc R U . . .
C39 C -0.0872(7) 0.5729(5) 0.5131(4) 0.076(2) Uani 1 1 d . U . . .
C40 C 0.0866(6) 0.5975(4) 0.5744(4) 0.0650(18) Uani 1 1 d . U . . .
H40 H 0.100476 0.615669 0.541903 0.078 Uiso 1 1 calc R U . . .
C41 C -0.0059(6) 0.5713(5) 0.5687(4) 0.0717(19) Uani 1 1 d . U . . .
C42 C -0.0270(7) 0.5440(5) 0.6151(4) 0.074(2) Uani 1 1 d . U . . .
H42 H -0.089170 0.523025 0.610612 0.088 Uiso 1 1 calc R U . . .
C43 C 0.0464(7) 0.5482(5) 0.6690(4) 0.0696(18) Uani 1 1 d . U . . .
C44 C 0.1365(6) 0.5737(4) 0.6730(4) 0.0662(18) Uani 1 1 d . U . . .
H44 H 0.186179 0.575089 0.709597 0.079 Uiso 1 1 calc R U . . .
C45 C 0.0188(7) 0.5191(5) 0.7189(4) 0.076(2) Uani 1 1 d . U . . .
C46 C 0.0608(7) 0.5180(5) 0.8234(4) 0.072(2) Uani 1 1 d . U . . .
H46A H 0.053353 0.465807 0.818328 0.087 Uiso 1 1 calc R U . . .
H46B H -0.001216 0.537945 0.826406 0.087 Uiso 1 1 calc R U . . .
C47 C 0.1389(7) 0.5443(5) 0.8781(4) 0.076(2) Uani 1 1 d . U . . .
H47A H 0.201270 0.527260 0.872868 0.092 Uiso 1 1 calc R U . . .
H47B H 0.127110 0.524175 0.912110 0.092 Uiso 1 1 calc R U . . .
C48 C 0.1473(7) 0.6244(5) 0.8933(4) 0.078(2) Uani 1 1 d . U . . .
H48A H 0.166029 0.644619 0.861382 0.093 Uiso 1 1 calc R U . . .
H48B H 0.083351 0.642095 0.894730 0.093 Uiso 1 1 calc R U . . .
C49 C 0.3074(7) 0.6818(5) 0.9546(4) 0.0720(19) Uani 1 1 d . U . . .
H49 H 0.319031 0.687240 0.917580 0.086 Uiso 1 1 calc R U . . .
C50 C 0.2211(7) 0.6494(5) 0.9528(4) 0.0749(19) Uani 1 1 d . U . . .
C51 C 0.2024(7) 0.6418(5) 1.0069(4) 0.080(2) Uani 1 1 d . U . . .
H51 H 0.143476 0.619950 1.007757 0.097 Uiso 1 1 calc R U . . .
C52 C 0.2753(8) 0.6683(5) 1.0607(4) 0.083(2) Uani 1 1 d . U . . .
H52 H 0.265124 0.664593 1.098358 0.099 Uiso 1 1 calc R U . . .
C53 C 0.3596(7) 0.6989(5) 1.0583(4) 0.076(2) Uani 1 1 d . U . . .
H53 H 0.407516 0.715316 1.094849 0.091 Uiso 1 1 calc R U . . .
C54 C 0.1320(6) 0.6146(5) 0.1593(4) 0.0731(19) Uani 1 1 d . U . . .
H54 H 0.098616 0.644861 0.132498 0.088 Uiso 1 1 calc R U . . .
C55 C 0.1479(7) 0.5457(5) 0.1370(4) 0.074(2) Uani 1 1 d . U . . .
H55 H 0.126421 0.529286 0.095173 0.089 Uiso 1 1 calc R U . . .
C56 C 0.1945(6) 0.5020(5) 0.1754(4) 0.0689(19) Uani 1 1 d . U . . .
H56 H 0.203802 0.454555 0.160302 0.083 Uiso 1 1 calc R U . . .
C57 C 0.2280(7) 0.5257(5) 0.2355(4) 0.0701(18) Uani 1 1 d . U . . .
C58 C 0.2109(7) 0.5955(5) 0.2557(4) 0.0713(19) Uani 1 1 d . U . . .
H58 H 0.233532 0.613292 0.297268 0.086 Uiso 1 1 calc R U . . .
C59 C 0.2784(7) 0.4767(5) 0.2781(3) 0.0693(19) Uani 1 1 d . U . . .
H59A H 0.341620 0.466012 0.270718 0.083 Uiso 1 1 calc R U . . .
H59B H 0.239123 0.431640 0.268737 0.083 Uiso 1 1 calc R U . . .
C60 C 0.2960(7) 0.5053(5) 0.3447(4) 0.071(2) Uani 1 1 d . U . . .
H60A H 0.339671 0.548287 0.355935 0.085 Uiso 1 1 calc R U . . .
H60B H 0.233882 0.517851 0.352967 0.085 Uiso 1 1 calc R U . . .
C61 C 0.3413(7) 0.4485(5) 0.3806(3) 0.071(2) Uani 1 1 d . U . . .
H61A H 0.298727 0.404822 0.368604 0.086 Uiso 1 1 calc R U . . .
H61B H 0.404697 0.437139 0.373779 0.086 Uiso 1 1 calc R U . . .
C62 C 0.3948(7) 0.4339(5) 0.4814(4) 0.076(2) Uani 1 1 d . U . . .
C63 C 0.3506(6) 0.5247(4) 0.5589(3) 0.0630(18) Uani 1 1 d . U . . .
H63 H 0.318230 0.550554 0.528116 0.076 Uiso 1 1 calc R U . . .
C64 C 0.3981(6) 0.4632(4) 0.5450(3) 0.0637(18) Uani 1 1 d . U . . .
C65 C 0.4443(7) 0.4273(5) 0.5901(4) 0.0684(19) Uani 1 1 d . U . . .
H65 H 0.476777 0.385847 0.581167 0.082 Uiso 1 1 calc R U . . .
C66 C 0.4446(6) 0.4506(4) 0.6486(3) 0.0631(17) Uani 1 1 d . U . . .
C67 C 0.3947(6) 0.5106(4) 0.6589(3) 0.0585(17) Uani 1 1 d . U . . .
H67 H 0.391463 0.526494 0.698447 0.070 Uiso 1 1 calc R U . . .
C68 C 0.5004(7) 0.4116(5) 0.6968(4) 0.0698(19) Uani 1 1 d . U . . .
C69 C 0.5423(7) 0.4011(5) 0.7986(3) 0.071(2) Uani 1 1 d . U . . .
H69A H 0.611359 0.394556 0.800942 0.086 Uiso 1 1 calc R U . . .
H69B H 0.508626 0.353969 0.791571 0.086 Uiso 1 1 calc R U . . .
C70 C 0.5321(7) 0.4451(4) 0.8565(3) 0.0689(19) Uani 1 1 d . U . . .
H70A H 0.464094 0.458560 0.849874 0.083 Uiso 1 1 calc R U . . .
H70B H 0.546519 0.415146 0.888594 0.083 Uiso 1 1 calc R U . . .
C71 C 0.5971(7) 0.5111(5) 0.8773(4) 0.0697(19) Uani 1 1 d . U . . .
H71A H 0.576737 0.544163 0.847893 0.084 Uiso 1 1 calc R U . . .
H71B H 0.664262 0.498604 0.878685 0.084 Uiso 1 1 calc R U . . .
C72 C 0.5648(6) 0.6167(4) 0.9457(3) 0.0637(18) Uani 1 1 d . U . . .
H72 H 0.546620 0.640356 0.911709 0.076 Uiso 1 1 calc R U . . .
C73 C 0.5959(6) 0.5484(5) 0.9387(4) 0.0656(18) Uani 1 1 d . U . . .
C74 C 0.6268(7) 0.5151(5) 0.9896(4) 0.0695(19) Uani 1 1 d . U . . .
H74 H 0.649517 0.468543 0.986861 0.083 Uiso 1 1 calc R U . . .
C75 C 0.6232(7) 0.5524(5) 1.0450(4) 0.072(2) Uani 1 1 d . U . . .
H75 H 0.643776 0.531236 1.080325 0.086 Uiso 1 1 calc R U . . .
C76 C 0.5905(6) 0.6182(5) 1.0477(4) 0.0696(19) Uani 1 1 d . U . . .
H76 H 0.589128 0.643130 1.085374 0.083 Uiso 1 1 calc R U . . .
C77 C 0.2976(6) 0.7930(5) 0.2219(3) 0.127(3) Uani 1 1 d G U . . .
H77 H 0.255871 0.791543 0.182520 0.152 Uiso 1 1 calc R U . . .
C78 C 0.3933(7) 0.8180(5) 0.2355(5) 0.151(4) Uani 1 1 d G U . . .
H78 H 0.417073 0.833623 0.205321 0.181 Uiso 1 1 calc R U . . .
C3 C 0.4544(5) 0.8202(5) 0.2931(5) 0.154(4) Uani 1 1 d G U . . .
H3 H 0.519808 0.837239 0.302407 0.185 Uiso 1 1 calc R U . . .
C95 C 0.4196(6) 0.7973(5) 0.3373(4) 0.143(3) Uani 1 1 d DG U . . .
C80 C 0.3239(6) 0.7723(4) 0.3237(3) 0.113(3) Uani 1 1 d G U . . .
H80 H 0.300141 0.756693 0.353891 0.136 Uiso 1 1 calc R U . . .
N10 N 0.2628(4) 0.7702(4) 0.2661(4) 0.100(2) Uani 1 1 d G U . . .
C82 C 0.5520(7) 0.7471(6) 0.6342(4) 0.082(2) Uani 1 1 d . U . . .
C83 C 0.6172(7) 0.7415(5) 0.6896(4) 0.074(2) Uani 1 1 d . U . . .
H83 H 0.681564 0.761424 0.700781 0.089 Uiso 1 1 calc R U . . .
C84 C 0.5834(6) 0.7052(4) 0.7277(4) 0.0649(17) Uani 1 1 d . U . . .
C85 C 0.4900(6) 0.6795(4) 0.7108(4) 0.0648(18) Uani 1 1 d . U . . .
H85 H 0.467450 0.656261 0.737893 0.078 Uiso 1 1 calc R U . . .
C86 C 0.6487(7) 0.6952(5) 0.7878(4) 0.074(2) Uani 1 1 d . U . . .
C87 C 0.8011(9) 0.7270(6) 0.8616(5) 0.105(3) Uani 1 1 d . U . . .
H87A H 0.852753 0.695937 0.854373 0.126 Uiso 1 1 calc R U . . .
H87B H 0.771051 0.707317 0.889336 0.126 Uiso 1 1 calc R U . . .
C88 C 0.8417(8) 0.8028(6) 0.8869(5) 0.103(3) Uani 1 1 d . U . . .
H88A H 0.864571 0.822634 0.856187 0.123 Uiso 1 1 calc R U . . .
H88B H 0.898517 0.801570 0.921985 0.123 Uiso 1 1 calc R U . . .
C89 C 0.7662(9) 0.8541(6) 0.9066(5) 0.106(3) Uani 1 1 d . U . . .
H89A H 0.792543 0.903643 0.914322 0.127 Uiso 1 1 calc R U . . .
H89B H 0.705209 0.850313 0.873684 0.127 Uiso 1 1 calc R U . . .
C90 C 0.6607(7) 0.8060(5) 0.9614(4) 0.079(2) Uani 1 1 d . U . . .
H90 H 0.612840 0.795427 0.923857 0.095 Uiso 1 1 calc R U . . .
C91 C 0.7455(8) 0.8358(6) 0.9620(5) 0.093(2) Uani 1 1 d . U . . .
C92 C 0.8189(8) 0.8485(5) 1.0190(5) 0.088(2) Uani 1 1 d . U . . .
H92 H 0.880965 0.869109 1.022672 0.106 Uiso 1 1 calc R U . . .
C93 C 0.7960(8) 0.8299(5) 1.0664(5) 0.090(2) Uani 1 1 d . U . . .
H93 H 0.843727 0.836473 1.104174 0.108 Uiso 1 1 calc R U . . .
C94 C 0.7065(8) 0.8019(5) 1.0625(5) 0.084(2) Uani 1 1 d . U . . .
H94 H 0.691991 0.790593 1.097260 0.101 Uiso 1 1 calc R U . . .
N2A N 0.3414(5) 0.5637(4) 0.8044(3) 0.0651(17) Uani 1 1 d . U . . .
O5A O 0.6307(10) 0.7461(6) 0.2552(5) 0.189(4) Uani 1 1 d D U . . .
O6A O 0.5907(9) 0.8504(5) 0.2162(5) 0.197(4) Uani 1 1 d D U . . .
O7A O 0.5788(9) 0.7450(5) 0.1553(4) 0.162(4) Uani 1 1 d D U . . .
C79 C 0.4718(10) 0.7932(9) 0.4342(6) 0.152(4) Uani 1 1 d D U . . .
H79A H 0.453420 0.742284 0.429616 0.183 Uiso 1 1 calc R U . . .
H79B H 0.413772 0.820440 0.434885 0.183 Uiso 1 1 calc R U . . .
O8A O 0.7332(9) 0.8015(8) 0.2070(6) 0.204(4) Uani 1 1 d D U . . .
O9A O -0.0262(7) 0.6108(6) 0.0429(4) 0.160(4) Uani 1 1 d . U . . .
C96 C 0.5542(11) 0.8155(10) 0.4952(5) 0.158(4) Uani 1 1 d D U . . .
H96A H 0.615776 0.794516 0.492438 0.190 Uiso 1 1 calc R U . . .
H96B H 0.564751 0.867671 0.503776 0.190 Uiso 1 1 calc R U . . .
O10A O -0.0763(7) 0.6225(5) -0.0546(4) 0.131(3) Uani 1 1 d . U . . .
O11A O -0.1586(8) 0.5503(5) -0.0148(5) 0.150(3) Uani 1 1 d . U . . .
O12A O -0.1616(8) 0.6703(5) 0.0109(4) 0.150(3) Uani 1 1 d . U . . .
O15A O 0.3482(4) 0.6137(3) 0.7766(3) 0.0731(15) Uani 1 1 d . U . . .
O16A O 0.3078(5) 0.5043(3) 0.7770(3) 0.0796(17) Uani 1 1 d . U . . .
O17A O 0.3654(5) 0.5727(4) 0.8605(3) 0.0817(17) Uani 1 1 d . U . . .
C03R C 0.5878(10) 0.7863(8) 0.5921(5) 0.118(3) Uani 1 1 d . U . . .
Cl1B Cl 0.2039(16) 0.6755(9) 0.4502(6) 0.104(3) Uani 0.452(8) 1 d D U P A -1
O1B O 0.2482(15) 0.6903(11) 0.5136(6) 0.131(4) Uani 0.452(8) 1 d D U P A -1
O3B O 0.1650(13) 0.6022(8) 0.4417(7) 0.104(4) Uani 0.452(8) 1 d D U P A -1
O2B O 0.1466(19) 0.7136(13) 0.4100(11) 0.139(5) Uani 0.452(8) 1 d . U P A -1
O4B O 0.3017(15) 0.6612(10) 0.4337(9) 0.124(4) Uani 0.452(8) 1 d . U P A -1
Cl1C Cl 0.2209(14) 0.6901(8) 0.4561(6) 0.110(2) Uani 0.548(8) 1 d . U P A -2
O1C O 0.2002(15) 0.6311(9) 0.4756(9) 0.140(4) Uani 0.548(8) 1 d D U P A -2
O2C O 0.1875(15) 0.6877(11) 0.3955(8) 0.127(4) Uani 0.548(8) 1 d . U P A -2
O3C O 0.2774(11) 0.7415(9) 0.4882(8) 0.142(4) Uani 0.548(8) 1 d D U P A -2
O4C O 0.1203(11) 0.7091(10) 0.4761(8) 0.139(4) Uani 0.548(8) 1 d D U P A -2
C18 C 0.1845(19) 0.8459(11) 0.6525(8) 0.112(3) Uani 0.548(8) 1 d . U P A -2
Cl1A Cl 0.4710(3) 0.8844(2) 0.78679(18) 0.1352(12) Uani 1 1 d . U . B -3
O18A O 0.4258(13) 0.8694(8) 0.8307(6) 0.235(5) Uani 1 1 d D U . B -3
O19A O 0.5655(8) 0.9048(8) 0.7966(8) 0.250(6) Uani 1 1 d D U . B -3
O20A O 0.4199(10) 0.9561(5) 0.7738(6) 0.235(5) Uani 1 1 d D U . B -3
O21A O 0.4316(8) 0.8399(5) 0.7325(5) 0.160(4) Uani 1 1 d D U . B -3
O14A O 0.4428(6) 0.7351(4) 0.8661(3) 0.105(2) Uani 1 1 d . . . C -4
Cl1D Cl -0.0597(7) 0.7047(6) 0.7319(5) 0.192(4) Uiso 0.586(12) 1 d D U P D -5
O1D O -0.0667(16) 0.6480(9) 0.7625(9) 0.216(8) Uiso 0.586(12) 1 d D U P D -5
O2D O -0.0401(16) 0.7693(8) 0.7729(9) 0.221(8) Uiso 0.586(12) 1 d D U P D -5
O3D O 0.0162(12) 0.6963(11) 0.7039(9) 0.201(7) Uiso 0.586(12) 1 d D U P D -5
O4D O -0.1495(11) 0.7087(14) 0.6873(8) 0.230(8) Uiso 0.586(12) 1 d D U P D -5
Cl1E Cl -0.0661(11) 0.7145(9) 0.7130(8) 0.217(5) Uiso 0.414(12) 1 d D U P D -6
O1E O -0.0043(19) 0.7099(19) 0.7714(9) 0.225(9) Uiso 0.414(12) 1 d D U P D -6
O2E O -0.112(2) 0.7801(11) 0.7157(15) 0.228(9) Uiso 0.414(12) 1 d D U P D -6
O3E O -0.0118(18) 0.7109(15) 0.6715(11) 0.184(9) Uiso 0.414(12) 1 d D U P D -6
O4E O -0.1387(18) 0.6585(13) 0.6962(14) 0.211(9) Uiso 0.414(12) 1 d D U P D -6
N13 N 0.1218(9) 0.8116(7) 0.0407(6) 0.144(3) Uani 1 1 d . U . E -7
C10 C 0.2063(13) 0.8534(9) 0.0661(9) 0.185(6) Uani 1 1 d . U . E -7
H10A H 0.245705 0.850237 0.037998 0.278 Uiso 1 1 calc R U . E -7
H10B H 0.242828 0.836916 0.103171 0.278 Uiso 1 1 calc R U . E -7
H10C H 0.190182 0.902737 0.075233 0.278 Uiso 1 1 calc R U . E -7
C11 C 0.0853(12) 0.7977(9) -0.0301(7) 0.159(5) Uani 1 1 d . U . E -7
H11A H 0.065205 0.842110 -0.045029 0.238 Uiso 1 1 calc R U . E -7
H11B H 0.030128 0.763078 -0.043064 0.238 Uiso 1 1 calc R U . E -7
H11C H 0.137816 0.779209 -0.045998 0.238 Uiso 1 1 calc R U . E -7
C8 C 0.0731(11) 0.7814(8) 0.0710(8) 0.131(4) Uani 1 1 d . U . E -7
H8 H 0.013602 0.757512 0.047771 0.157 Uiso 1 1 calc R U . E -7
O13A O 0.0920(9) 0.7796(6) 0.1217(5) 0.154(4) Uani 1 1 d . U . E -7


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.321(16) . ?
N1 C12 1.358(16) . ?
N1 Pd03 2.002(10) . ?
C1 N11 1.344(11) . ?
C1 C82 1.368(12) . ?
C1 H1 0.9500 . ?
Pd01 N11 2.030(7) . ?
Pd01 N5 2.042(7) . ?
Pd01 N2 2.048(7) . ?
Pd01 N8 2.058(6) . ?
N2 C17 1.284(12) . ?
N2 C21 1.321(10) . ?
O2 C9 1.357(16) . ?
O2 C16 1.517(17) . ?
C2 C95 1.408(12) . ?
C2 C79 1.409(14) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
Cl2 O11A 1.376(9) . ?
Cl2 O9A 1.381(9) . ?
Cl2 O12A 1.393(9) . ?
Cl2 O10A 1.402(8) . ?
Pd02 N6 2.019(7) . ?
Pd02 N9 2.027(7) . ?
Pd02 N12 2.029(8) . ?
Pd02 N3 2.041(8) . ?
N3 C30 1.332(12) . ?
N3 C26 1.335(13) . ?
O3 C9 1.173(15) . ?
Cl3 O7A 1.388(10) . ?
Cl3 O5A 1.394(11) . ?
Cl3 O6A 1.453(10) . ?
Cl3 O8A 1.468(13) . ?
Pd03 N10 1.961(6) . ?
Pd03 N7 2.011(8) . ?
Pd03 N4 2.020(8) . ?
N4 C31 1.324(11) . ?
N4 C35 1.357(11) . ?
O4 C22 1.186(11) . ?
N5 C44 1.351(10) . ?
N5 C40 1.354(10) . ?
C5 C15 1.464(19) . ?
C5 H5 0.9500 . ?
O5 C22 1.310(11) . ?
O5 C23 1.465(11) . ?
C6 C7 1.35(2) . ?
C6 C16 1.47(2) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
O6 C39 1.319(10) . ?
O6 C38 1.447(10) . ?
N6 C53 1.349(11) . ?
N6 C49 1.373(11) . ?
N7 C54 1.326(11) . ?
N7 C58 1.353(11) . ?
O7 C39 1.191(10) . ?
C7 C15 1.39(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O8 C45 1.167(11) . ?
N8 C67 1.329(10) . ?
N8 C63 1.331(9) . ?
N9 C72 1.328(10) . ?
N9 C76 1.360(11) . ?
C9 C18 1.52(2) . ?
O9 C45 1.350(11) . ?
O9 C46 1.463(10) . ?
O10 C62 1.313(11) . ?
O10 C61 1.454(9) . ?
O11 C62 1.195(10) . ?
N11 C85 1.335(10) . ?
C12 C13 1.323(19) . ?
C12 H12 0.9500 . ?
O12 C68 1.180(10) . ?
N12 C90 1.309(12) . ?
N12 C94 1.353(12) . ?
O13 C68 1.326(9) . ?
O13 C69 1.452(10) . ?
C13 C14 1.29(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.37(2) . ?
C14 H14 0.9500 . ?
O14 C03R 1.292(13) . ?
O14 C96 1.454(14) . ?
O15 C03R 1.185(13) . ?
O16 C86 1.269(11) . ?
O16 C87 1.509(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O17 C86 1.190(11) . ?
C17 C18 1.364(19) . ?
C17 H17 0.9500 . ?
C19 C18 1.38(2) . ?
C19 C20 1.387(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.346(12) . ?
C20 C22 1.491(12) . ?
C21 H21 0.9500 . ?
C23 C24 1.493(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.555(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.545(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.344(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(15) . ?
C28 C29 1.369(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.357(14) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.386(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.419(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(13) . ?
C34 C36 1.530(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.519(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.492(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C41 1.497(13) . ?
C40 C41 1.384(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(12) . ?
C42 C43 1.397(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.357(12) . ?
C43 C45 1.512(12) . ?
C44 H44 0.9500 . ?
C46 C47 1.474(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.518(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C50 1.511(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.372(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.398(12) . ?
C51 C52 1.423(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.362(13) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.390(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.359(13) . ?
C55 H55 0.9500 . ?
C56 C57 1.367(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.399(12) . ?
C57 C59 1.508(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.532(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.510(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C64 1.509(11) . ?
C63 C64 1.408(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.363(12) . ?
C65 C66 1.384(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.385(11) . ?
C66 C68 1.493(12) . ?
C67 H67 0.9500 . ?
C69 C70 1.538(11) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.502(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C73 1.520(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.385(12) . ?
C72 H72 0.9500 . ?
C73 C74 1.400(12) . ?
C74 C75 1.406(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.346(12) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 N10 1.3900 . ?
C77 H77 0.9500 . ?
C78 C3 1.3900 . ?
C78 H78 0.9500 . ?
C3 C95 1.3900 . ?
C3 H3 0.9500 . ?
C95 C80 1.3900 . ?
C80 N10 1.3900 . ?
C80 H80 0.9500 . ?
C82 C83 1.398(13) . ?
C82 C03R 1.514(15) . ?
C83 C84 1.392(12) . ?
C83 H83 0.9500 . ?
C84 C85 1.358(12) . ?
C84 C86 1.502(13) . ?
C85 H85 0.9500 . ?
C87 C88 1.532(15) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.588(17) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C91 1.502(15) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.339(14) . ?
C90 H90 0.9500 . ?
C91 C92 1.444(15) . ?
C92 C93 1.340(14) . ?
C92 H92 0.9500 . ?
C93 C94 1.365(14) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
N2A O16A 1.242(9) . ?
N2A O15A 1.251(9) . ?
N2A O17A 1.254(9) . ?
C79 C96 1.585(14) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
Cl1B O2B 1.37(3) . ?
Cl1B O1B 1.434(10) . ?
Cl1B O3B 1.471(10) . ?
Cl1B O4B 1.58(3) . ?
Cl1C O3C 1.277(17) . ?
Cl1C O1C 1.338(18) . ?
Cl1C O2C 1.36(2) . ?
Cl1C O4C 1.67(3) . ?
Cl1A O19A 1.359(12) . ?
Cl1A O21A 1.397(9) . ?
Cl1A O18A 1.424(13) . ?
Cl1A O20A 1.587(10) . ?
Cl1D O1D 1.401(8) . ?
Cl1D O3D 1.422(8) . ?
Cl1D O2D 1.428(8) . ?
Cl1D O4D 1.431(9) . ?
Cl1E O3E 1.405(9) . ?
Cl1E O2E 1.423(9) . ?
Cl1E O4E 1.423(9) . ?
Cl1E O1E 1.428(9) . ?
N13 C8 1.313(16) . ?
N13 C10 1.386(18) . ?
N13 C11 1.58(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 O13A 1.152(16) . ?
C8 H8 0.9500 . ?

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
C5 N1 C12 121.0(12) . . ?
C5 N1 Pd03 119.4(9) . . ?
C12 N1 Pd03 119.5(10) . . ?
N11 C1 C82 120.8(8) . . ?
N11 C1 H1 119.6 . . ?
C82 C1 H1 119.6 . . ?
N11 Pd01 N5 175.8(3) . . ?
N11 Pd01 N2 91.3(3) . . ?
N5 Pd01 N2 86.9(3) . . ?
N11 Pd01 N8 86.6(3) . . ?
N5 Pd01 N8 95.1(3) . . ?
N2 Pd01 N8 176.2(3) . . ?
C17 N2 C21 119.8(8) . . ?
C17 N2 Pd01 121.7(6) . . ?
C21 N2 Pd01 118.4(6) . . ?
C9 O2 C16 113.9(10) . . ?
C95 C2 C79 103.0(12) . . ?
C95 C2 H2A 111.2 . . ?
C79 C2 H2A 111.2 . . ?
C95 C2 H2AB 111.2 . . ?
C79 C2 H2AB 111.2 . . ?
H2A C2 H2AB 109.1 . . ?
O11A Cl2 O9A 106.6(8) . . ?
O11A Cl2 O12A 111.5(7) . . ?
O9A Cl2 O12A 109.2(7) . . ?
O11A Cl2 O10A 109.5(6) . . ?
O9A Cl2 O10A 107.7(7) . . ?
O12A Cl2 O10A 112.1(6) . . ?
N6 Pd02 N9 90.6(3) . . ?
N6 Pd02 N12 177.9(3) . . ?
N9 Pd02 N12 89.4(3) . . ?
N6 Pd02 N3 89.4(3) . . ?
N9 Pd02 N3 177.4(3) . . ?
N12 Pd02 N3 90.5(3) . . ?
C30 N3 C26 117.6(9) . . ?
C30 N3 Pd02 119.2(8) . . ?
C26 N3 Pd02 123.2(6) . . ?
O7A Cl3 O5A 108.3(9) . . ?
O7A Cl3 O6A 106.3(7) . . ?
O5A Cl3 O6A 109.2(7) . . ?
O7A Cl3 O8A 112.9(9) . . ?
O5A Cl3 O8A 115.1(10) . . ?
O6A Cl3 O8A 104.6(7) . . ?
N10 Pd03 N1 92.1(4) . . ?
N10 Pd03 N7 90.2(3) . . ?
N1 Pd03 N7 177.3(4) . . ?
N10 Pd03 N4 179.0(3) . . ?
N1 Pd03 N4 88.9(4) . . ?
N7 Pd03 N4 88.8(3) . . ?
C31 N4 C35 120.0(9) . . ?
C31 N4 Pd03 121.6(7) . . ?
C35 N4 Pd03 118.4(6) . . ?
C44 N5 C40 119.9(7) . . ?
C44 N5 Pd01 118.4(6) . . ?
C40 N5 Pd01 121.5(6) . . ?
N1 C5 C15 118.1(14) . . ?
N1 C5 H5 120.9 . . ?
C15 C5 H5 120.9 . . ?
C22 O5 C23 117.3(8) . . ?
C7 C6 C16 114.1(15) . . ?
C7 C6 H6A 108.7 . . ?
C16 C6 H6A 108.7 . . ?
C7 C6 H6AB 108.7 . . ?
C16 C6 H6AB 108.7 . . ?
H6A C6 H6AB 107.6 . . ?
C39 O6 C38 116.5(7) . . ?
C53 N6 C49 116.5(8) . . ?
C53 N6 Pd02 120.9(6) . . ?
C49 N6 Pd02 122.4(6) . . ?
C54 N7 C58 119.7(8) . . ?
C54 N7 Pd03 118.7(6) . . ?
C58 N7 Pd03 121.4(6) . . ?
C6 C7 C15 123.7(17) . . ?
C6 C7 H7A 106.4 . . ?
C15 C7 H7A 106.4 . . ?
C6 C7 H7B 106.4 . . ?
C15 C7 H7B 106.4 . . ?
H7A C7 H7B 106.5 . . ?
C67 N8 C63 120.9(7) . . ?
C67 N8 Pd01 117.9(5) . . ?
C63 N8 Pd01 121.0(6) . . ?
C72 N9 C76 118.9(8) . . ?
C72 N9 Pd02 121.5(6) . . ?
C76 N9 Pd02 119.5(5) . . ?
O3 C9 O2 124.2(13) . . ?
O3 C9 C18 125.1(14) . . ?
O2 C9 C18 110.7(12) . . ?
C45 O9 C46 114.2(7) . . ?
C62 O10 C61 115.1(6) . . ?
C85 N11 C1 119.1(8) . . ?
C85 N11 Pd01 117.5(6) . . ?
C1 N11 Pd01 123.4(6) . . ?
C13 C12 N1 123.7(16) . . ?
C13 C12 H12 118.1 . . ?
N1 C12 H12 118.1 . . ?
C90 N12 C94 119.2(9) . . ?
C90 N12 Pd02 123.3(7) . . ?
C94 N12 Pd02 117.4(7) . . ?
C68 O13 C69 114.5(6) . . ?
C14 C13 C12 115.2(17) . . ?
C14 C13 H13 122.4 . . ?
C12 C13 H13 122.4 . . ?
C13 C14 C15 128.8(17) . . ?
C13 C14 H14 115.6 . . ?
C15 C14 H14 115.6 . . ?
C03R O14 C96 117.1(10) . . ?
C14 C15 C7 129.3(16) . . ?
C14 C15 C5 112.9(15) . . ?
C7 C15 C5 117.0(15) . . ?
C86 O16 C87 119.1(8) . . ?
C6 C16 O2 108.5(12) . . ?
C6 C16 H16A 110.0 . . ?
O2 C16 H16A 110.0 . . ?
C6 C16 H16B 110.0 . . ?
O2 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
N2 C17 C18 122.1(11) . . ?
N2 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C18 C19 C20 118.0(11) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C21 C20 C19 118.0(9) . . ?
C21 C20 C22 121.3(9) . . ?
C19 C20 C22 120.7(8) . . ?
N2 C21 C20 123.0(9) . . ?
N2 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
O4 C22 O5 125.8(9) . . ?
O4 C22 C20 122.0(8) . . ?
O5 C22 C20 112.2(9) . . ?
O5 C23 C24 107.2(9) . . ?
O5 C23 H23A 110.3 . . ?
C24 C23 H23A 110.3 . . ?
O5 C23 H23B 110.3 . . ?
C24 C23 H23B 110.3 . . ?
H23A C23 H23B 108.5 . . ?
C23 C24 C25 113.8(9) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C27 C25 C24 113.8(10) . . ?
C27 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C27 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N3 C26 C27 123.1(10) . . ?
N3 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C28 119.1(12) . . ?
C26 C27 C25 121.1(10) . . ?
C28 C27 C25 119.8(10) . . ?
C29 C28 C27 118.3(11) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C30 C29 C28 119.2(10) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
N3 C30 C29 122.7(11) . . ?
N3 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
N4 C31 C32 121.4(9) . . ?
N4 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C33 120.3(9) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 117.3(10) . . ?
C32 C33 H33 121.4 . . ?
C34 C33 H33 121.4 . . ?
C35 C34 C33 119.0(9) . . ?
C35 C34 C36 121.8(8) . . ?
C33 C34 C36 119.2(9) . . ?
N4 C35 C34 122.0(9) . . ?
N4 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C37 C36 C34 114.9(8) . . ?
C37 C36 H36A 108.5 . . ?
C34 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C34 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C38 C37 C36 108.9(8) . . ?
C38 C37 H37A 109.9 . . ?
C36 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O6 C38 C37 109.1(7) . . ?
O6 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
O6 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
O7 C39 O6 123.7(8) . . ?
O7 C39 C41 122.5(8) . . ?
O6 C39 C41 113.8(8) . . ?
N5 C40 C41 119.9(8) . . ?
N5 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.8(8) . . ?
C42 C41 C39 117.4(8) . . ?
C40 C41 C39 121.8(8) . . ?
C41 C42 C43 117.6(8) . . ?
C41 C42 H42 121.2 . . ?
C43 C42 H42 121.2 . . ?
C44 C43 C42 120.1(8) . . ?
C44 C43 C45 124.3(8) . . ?
C42 C43 C45 115.5(8) . . ?
N5 C44 C43 121.6(8) . . ?
N5 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
O8 C45 O9 124.9(9) . . ?
O8 C45 C43 124.2(9) . . ?
O9 C45 C43 110.8(8) . . ?
O9 C46 C47 108.6(7) . . ?
O9 C46 H46A 110.0 . . ?
C47 C46 H46A 110.0 . . ?
O9 C46 H46B 110.0 . . ?
C47 C46 H46B 110.0 . . ?
H46A C46 H46B 108.3 . . ?
C46 C47 C48 113.4(8) . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C50 C48 C47 112.1(8) . . ?
C50 C48 H48A 109.2 . . ?
C47 C48 H48A 109.2 . . ?
C50 C48 H48B 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C50 C49 N6 124.4(8) . . ?
C50 C49 H49 117.8 . . ?
N6 C49 H49 117.8 . . ?
C49 C50 C51 118.5(9) . . ?
C49 C50 C48 120.2(8) . . ?
C51 C50 C48 121.3(9) . . ?
C50 C51 C52 117.3(9) . . ?
C50 C51 H51 121.4 . . ?
C52 C51 H51 121.4 . . ?
C53 C52 C51 120.3(9) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
N6 C53 C52 123.0(9) . . ?
N6 C53 H53 118.5 . . ?
C52 C53 H53 118.5 . . ?
N7 C54 C55 120.8(9) . . ?
N7 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C56 C55 C54 119.7(8) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 120.7(9) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C56 C57 C58 117.5(8) . . ?
C56 C57 C59 120.5(8) . . ?
C58 C57 C59 121.9(7) . . ?
N7 C58 C57 121.7(8) . . ?
N7 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C57 C59 C60 115.2(7) . . ?
C57 C59 H59A 108.5 . . ?
C60 C59 H59A 108.5 . . ?
C57 C59 H59B 108.5 . . ?
C60 C59 H59B 108.5 . . ?
H59A C59 H59B 107.5 . . ?
C61 C60 C59 108.3(7) . . ?
C61 C60 H60A 110.0 . . ?
C59 C60 H60A 110.0 . . ?
C61 C60 H60B 110.0 . . ?
C59 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
O10 C61 C60 106.9(6) . . ?
O10 C61 H61A 110.3 . . ?
C60 C61 H61A 110.3 . . ?
O10 C61 H61B 110.3 . . ?
C60 C61 H61B 110.3 . . ?
H61A C61 H61B 108.6 . . ?
O11 C62 O10 125.4(8) . . ?
O11 C62 C64 122.1(9) . . ?
O10 C62 C64 112.5(8) . . ?
N8 C63 C64 119.8(8) . . ?
N8 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C65 C64 C63 119.0(7) . . ?
C65 C64 C62 119.1(8) . . ?
C63 C64 C62 121.8(8) . . ?
C64 C65 C66 120.7(8) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C67 117.2(8) . . ?
C65 C66 C68 118.8(8) . . ?
C67 C66 C68 124.0(7) . . ?
N8 C67 C66 122.3(7) . . ?
N8 C67 H67 118.8 . . ?
C66 C67 H67 118.8 . . ?
O12 C68 O13 123.7(8) . . ?
O12 C68 C66 123.8(8) . . ?
O13 C68 C66 112.5(7) . . ?
O13 C69 C70 105.6(7) . . ?
O13 C69 H69A 110.6 . . ?
C70 C69 H69A 110.6 . . ?
O13 C69 H69B 110.6 . . ?
C70 C69 H69B 110.6 . . ?
H69A C69 H69B 108.8 . . ?
C71 C70 C69 114.3(7) . . ?
C71 C70 H70A 108.7 . . ?
C69 C70 H70A 108.7 . . ?
C71 C70 H70B 108.7 . . ?
C69 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
C70 C71 C73 113.3(7) . . ?
C70 C71 H71A 108.9 . . ?
C73 C71 H71A 108.9 . . ?
C70 C71 H71B 108.9 . . ?
C73 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
N9 C72 C73 122.6(8) . . ?
N9 C72 H72 118.7 . . ?
C73 C72 H72 118.7 . . ?
C72 C73 C74 118.3(7) . . ?
C72 C73 C71 120.6(8) . . ?
C74 C73 C71 121.2(8) . . ?
C73 C74 C75 118.2(8) . . ?
C73 C74 H74 120.9 . . ?
C75 C74 H74 120.9 . . ?
C76 C75 C74 119.7(8) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C75 C76 N9 122.2(8) . . ?
C75 C76 H76 118.9 . . ?
N9 C76 H76 118.9 . . ?
C78 C77 N10 120.0 . . ?
C78 C77 H77 120.0 . . ?
N10 C77 H77 120.0 . . ?
C77 C78 C3 120.0 . . ?
C77 C78 H78 120.0 . . ?
C3 C78 H78 120.0 . . ?
C95 C3 C78 120.0 . . ?
C95 C3 H3 120.0 . . ?
C78 C3 H3 120.0 . . ?
C3 C95 C80 120.0 . . ?
C3 C95 C2 100.0(10) . . ?
C80 C95 C2 139.9(10) . . ?
N10 C80 C95 120.0 . . ?
N10 C80 H80 120.0 . . ?
C95 C80 H80 120.0 . . ?
C80 N10 C77 120.0 . . ?
C80 N10 Pd03 119.8(5) . . ?
C77 N10 Pd03 120.2(5) . . ?
C1 C82 C83 120.8(9) . . ?
C1 C82 C03R 121.8(9) . . ?
C83 C82 C03R 117.4(9) . . ?
C84 C83 C82 116.7(9) . . ?
C84 C83 H83 121.6 . . ?
C82 C83 H83 121.6 . . ?
C85 C84 C83 119.7(8) . . ?
C85 C84 C86 119.7(8) . . ?
C83 C84 C86 120.6(8) . . ?
N11 C85 C84 122.9(8) . . ?
N11 C85 H85 118.6 . . ?
C84 C85 H85 118.6 . . ?
O17 C86 O16 125.1(9) . . ?
O17 C86 C84 121.6(8) . . ?
O16 C86 C84 113.3(8) . . ?
O16 C87 C88 104.2(9) . . ?
O16 C87 H87A 110.9 . . ?
C88 C87 H87A 110.9 . . ?
O16 C87 H87B 110.9 . . ?
C88 C87 H87B 110.9 . . ?
H87A C87 H87B 108.9 . . ?
C87 C88 C89 114.1(10) . . ?
C87 C88 H88A 108.7 . . ?
C89 C88 H88A 108.7 . . ?
C87 C88 H88B 108.7 . . ?
C89 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
C91 C89 C88 111.1(10) . . ?
C91 C89 H89A 109.4 . . ?
C88 C89 H89A 109.4 . . ?
C91 C89 H89B 109.4 . . ?
C88 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
N12 C90 C91 124.8(10) . . ?
N12 C90 H90 117.6 . . ?
C91 C90 H90 117.6 . . ?
C90 C91 C92 116.8(10) . . ?
C90 C91 C89 122.7(10) . . ?
C92 C91 C89 120.4(10) . . ?
C93 C92 C91 117.3(10) . . ?
C93 C92 H92 121.4 . . ?
C91 C92 H92 121.4 . . ?
C92 C93 C94 122.4(10) . . ?
C92 C93 H93 118.8 . . ?
C94 C93 H93 118.8 . . ?
N12 C94 C93 119.4(10) . . ?
N12 C94 H94 120.3 . . ?
C93 C94 H94 120.3 . . ?
O16A N2A O15A 120.8(7) . . ?
O16A N2A O17A 118.4(8) . . ?
O15A N2A O17A 120.8(7) . . ?
C2 C79 C96 110.1(11) . . ?
C2 C79 H79A 109.6 . . ?
C96 C79 H79A 109.6 . . ?
C2 C79 H79B 109.6 . . ?
C96 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
O14 C96 C79 107.5(11) . . ?
O14 C96 H96A 110.2 . . ?
C79 C96 H96A 110.2 . . ?
O14 C96 H96B 110.2 . . ?
C79 C96 H96B 110.2 . . ?
H96A C96 H96B 108.5 . . ?
O15 C03R O14 124.1(11) . . ?
O15 C03R C82 122.6(11) . . ?
O14 C03R C82 113.2(10) . . ?
O2B Cl1B O1B 133(2) . . ?
O2B Cl1B O3B 111.4(16) . . ?
O1B Cl1B O3B 102.9(9) . . ?
O2B Cl1B O4B 109.5(18) . . ?
O1B Cl1B O4B 95.1(16) . . ?
O3B Cl1B O4B 99.5(16) . . ?
O3C Cl1C O1C 125.0(15) . . ?
O3C Cl1C O2C 120.4(17) . . ?
O1C Cl1C O2C 114.0(16) . . ?
O3C Cl1C O4C 99.8(14) . . ?
O1C Cl1C O4C 76.9(14) . . ?
O2C Cl1C O4C 100.7(15) . . ?
C17 C18 C19 119.0(15) . . ?
C17 C18 C9 125.0(14) . . ?
C19 C18 C9 115.9(13) . . ?
O19A Cl1A O21A 113.8(9) . . ?
O19A Cl1A O18A 126.6(11) . . ?
O21A Cl1A O18A 110.7(9) . . ?
O19A Cl1A O20A 101.0(7) . . ?
O21A Cl1A O20A 101.8(6) . . ?
O18A Cl1A O20A 97.2(7) . . ?
O1D Cl1D O3D 111.3(8) . . ?
O1D Cl1D O2D 109.8(8) . . ?
O3D Cl1D O2D 108.3(8) . . ?
O1D Cl1D O4D 109.1(8) . . ?
O3D Cl1D O4D 109.3(8) . . ?
O2D Cl1D O4D 109.0(8) . . ?
O3E Cl1E O2E 110.1(9) . . ?
O3E Cl1E O4E 110.7(9) . . ?
O2E Cl1E O4E 108.6(8) . . ?
O3E Cl1E O1E 110.2(8) . . ?
O2E Cl1E O1E 107.9(8) . . ?
O4E Cl1E O1E 109.2(8) . . ?
C8 N13 C10 124.7(17) . . ?
C8 N13 C11 118.7(15) . . ?
C10 N13 C11 116.5(13) . . ?
N13 C10 H10A 109.5 . . ?
N13 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N13 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N13 C11 H11A 109.5 . . ?
N13 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N13 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O13A C8 N13 129.4(18) . . ?
O13A C8 H8 115.3 . . ?
N13 C8 H8 115.3 . . ?

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
C12 N1 C5 C15 4(2) . . . . ?
Pd03 N1 C5 C15 -179.9(12) . . . . ?
C16 C6 C7 C15 -173(2) . . . . ?
C16 O2 C9 O3 -7(3) . . . . ?
C16 O2 C9 C18 173.1(18) . . . . ?
C82 C1 N11 C85 -0.7(12) . . . . ?
C82 C1 N11 Pd01 -179.1(7) . . . . ?
C5 N1 C12 C13 -3(3) . . . . ?
Pd03 N1 C12 C13 -178.7(14) . . . . ?
N1 C12 C13 C14 2(3) . . . . ?
C12 C13 C14 C15 -4(4) . . . . ?
C13 C14 C15 C7 175(2) . . . . ?
C13 C14 C15 C5 6(3) . . . . ?
C6 C7 C15 C14 -177(2) . . . . ?
C6 C7 C15 C5 -8(4) . . . . ?
N1 C5 C15 C14 -5(3) . . . . ?
N1 C5 C15 C7 -176.1(18) . . . . ?
C7 C6 C16 O2 -174(2) . . . . ?
C9 O2 C16 C6 -177.8(19) . . . . ?
C21 N2 C17 C18 -3(2) . . . . ?
Pd01 N2 C17 C18 -179.4(16) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C18 C19 C20 C22 176.6(16) . . . . ?
C17 N2 C21 C20 3.9(16) . . . . ?
Pd01 N2 C21 C20 -179.7(8) . . . . ?
C19 C20 C21 N2 -1.2(16) . . . . ?
C22 C20 C21 N2 -179.8(9) . . . . ?
C23 O5 C22 O4 -2.0(17) . . . . ?
C23 O5 C22 C20 177.0(9) . . . . ?
C21 C20 C22 O4 -10.4(17) . . . . ?
C19 C20 C22 O4 171.0(12) . . . . ?
C21 C20 C22 O5 170.6(10) . . . . ?
C19 C20 C22 O5 -8.1(15) . . . . ?
C22 O5 C23 C24 142.5(10) . . . . ?
O5 C23 C24 C25 -71.9(13) . . . . ?
C23 C24 C25 C27 -68.1(12) . . . . ?
C30 N3 C26 C27 0.5(16) . . . . ?
Pd02 N3 C26 C27 -179.5(8) . . . . ?
N3 C26 C27 C28 -0.1(18) . . . . ?
N3 C26 C27 C25 -179.2(11) . . . . ?
C24 C25 C27 C26 98.0(12) . . . . ?
C24 C25 C27 C28 -81.1(13) . . . . ?
C26 C27 C28 C29 -0.1(18) . . . . ?
C25 C27 C28 C29 179.0(11) . . . . ?
C27 C28 C29 C30 -0.1(18) . . . . ?
C26 N3 C30 C29 -0.7(16) . . . . ?
Pd02 N3 C30 C29 179.3(8) . . . . ?
C28 C29 C30 N3 0.5(18) . . . . ?
C35 N4 C31 C32 0.2(14) . . . . ?
Pd03 N4 C31 C32 177.4(7) . . . . ?
N4 C31 C32 C33 0.3(16) . . . . ?
C31 C32 C33 C34 0.0(15) . . . . ?
C32 C33 C34 C35 -0.7(15) . . . . ?
C32 C33 C34 C36 179.0(9) . . . . ?
C31 N4 C35 C34 -1.0(14) . . . . ?
Pd03 N4 C35 C34 -178.3(7) . . . . ?
C33 C34 C35 N4 1.3(15) . . . . ?
C36 C34 C35 N4 -178.4(9) . . . . ?
C35 C34 C36 C37 -5.5(14) . . . . ?
C33 C34 C36 C37 174.8(9) . . . . ?
C34 C36 C37 C38 -174.7(9) . . . . ?
C39 O6 C38 C37 -175.6(8) . . . . ?
C36 C37 C38 O6 172.6(8) . . . . ?
C38 O6 C39 O7 2.0(15) . . . . ?
C38 O6 C39 C41 -179.5(8) . . . . ?
C44 N5 C40 C41 -2.3(12) . . . . ?
Pd01 N5 C40 C41 -176.3(6) . . . . ?
N5 C40 C41 C42 -0.8(14) . . . . ?
N5 C40 C41 C39 177.6(8) . . . . ?
O7 C39 C41 C42 -3.5(16) . . . . ?
O6 C39 C41 C42 178.0(9) . . . . ?
O7 C39 C41 C40 178.0(10) . . . . ?
O6 C39 C41 C40 -0.5(14) . . . . ?
C40 C41 C42 C43 4.2(14) . . . . ?
C39 C41 C42 C43 -174.3(9) . . . . ?
C41 C42 C43 C44 -4.7(14) . . . . ?
C41 C42 C43 C45 178.5(9) . . . . ?
C40 N5 C44 C43 1.8(13) . . . . ?
Pd01 N5 C44 C43 176.0(7) . . . . ?
C42 C43 C44 N5 1.7(14) . . . . ?
C45 C43 C44 N5 178.3(8) . . . . ?
C46 O9 C45 O8 -5.9(14) . . . . ?
C46 O9 C45 C43 175.7(7) . . . . ?
C44 C43 C45 O8 -161.3(10) . . . . ?
C42 C43 C45 O8 15.4(15) . . . . ?
C44 C43 C45 O9 17.1(13) . . . . ?
C42 C43 C45 O9 -166.2(8) . . . . ?
C45 O9 C46 C47 -179.4(8) . . . . ?
O9 C46 C47 C48 66.6(10) . . . . ?
C46 C47 C48 C50 174.3(8) . . . . ?
C53 N6 C49 C50 -0.3(13) . . . . ?
Pd02 N6 C49 C50 175.9(7) . . . . ?
N6 C49 C50 C51 0.8(14) . . . . ?
N6 C49 C50 C48 179.1(8) . . . . ?
C47 C48 C50 C49 108.9(10) . . . . ?
C47 C48 C50 C51 -72.9(12) . . . . ?
C49 C50 C51 C52 -0.4(14) . . . . ?
C48 C50 C51 C52 -178.6(9) . . . . ?
C50 C51 C52 C53 -0.6(15) . . . . ?
C49 N6 C53 C52 -0.7(13) . . . . ?
Pd02 N6 C53 C52 -176.9(7) . . . . ?
C51 C52 C53 N6 1.2(15) . . . . ?
C58 N7 C54 C55 0.3(13) . . . . ?
Pd03 N7 C54 C55 -174.8(6) . . . . ?
N7 C54 C55 C56 1.0(13) . . . . ?
C54 C55 C56 C57 -1.7(13) . . . . ?
C55 C56 C57 C58 1.2(13) . . . . ?
C55 C56 C57 C59 179.1(8) . . . . ?
C54 N7 C58 C57 -0.8(13) . . . . ?
Pd03 N7 C58 C57 174.1(6) . . . . ?
C56 C57 C58 N7 0.1(13) . . . . ?
C59 C57 C58 N7 -177.8(8) . . . . ?
C56 C57 C59 C60 -169.4(8) . . . . ?
C58 C57 C59 C60 8.4(13) . . . . ?
C57 C59 C60 C61 176.7(8) . . . . ?
C62 O10 C61 C60 -178.4(8) . . . . ?
C59 C60 C61 O10 -177.9(7) . . . . ?
C61 O10 C62 O11 2.0(15) . . . . ?
C61 O10 C62 C64 -175.3(7) . . . . ?
C67 N8 C63 C64 -1.0(12) . . . . ?
Pd01 N8 C63 C64 174.7(6) . . . . ?
N8 C63 C64 C65 -0.3(13) . . . . ?
N8 C63 C64 C62 176.4(8) . . . . ?
O11 C62 C64 C65 6.8(15) . . . . ?
O10 C62 C64 C65 -175.8(8) . . . . ?
O11 C62 C64 C63 -170.0(10) . . . . ?
O10 C62 C64 C63 7.4(13) . . . . ?
C63 C64 C65 C66 0.2(14) . . . . ?
C62 C64 C65 C66 -176.7(8) . . . . ?
C64 C65 C66 C67 1.2(13) . . . . ?
C64 C65 C66 C68 -177.0(8) . . . . ?
C63 N8 C67 C66 2.6(12) . . . . ?
Pd01 N8 C67 C66 -173.2(6) . . . . ?
C65 C66 C67 N8 -2.6(12) . . . . ?
C68 C66 C67 N8 175.5(8) . . . . ?
C69 O13 C68 O12 -7.0(14) . . . . ?
C69 O13 C68 C66 173.7(7) . . . . ?
C65 C66 C68 O12 -2.0(15) . . . . ?
C67 C66 C68 O12 179.9(9) . . . . ?
C65 C66 C68 O13 177.3(8) . . . . ?
C67 C66 C68 O13 -0.8(13) . . . . ?
C68 O13 C69 C70 179.5(7) . . . . ?
O13 C69 C70 C71 -72.1(10) . . . . ?
C69 C70 C71 C73 -172.2(8) . . . . ?
C76 N9 C72 C73 3.7(13) . . . . ?
Pd02 N9 C72 C73 -177.0(6) . . . . ?
N9 C72 C73 C74 -2.9(13) . . . . ?
N9 C72 C73 C71 177.6(8) . . . . ?
C70 C71 C73 C72 -118.4(9) . . . . ?
C70 C71 C73 C74 62.1(12) . . . . ?
C72 C73 C74 C75 0.9(13) . . . . ?
C71 C73 C74 C75 -179.6(8) . . . . ?
C73 C74 C75 C76 0.1(14) . . . . ?
C74 C75 C76 N9 0.7(14) . . . . ?
C72 N9 C76 C75 -2.5(13) . . . . ?
Pd02 N9 C76 C75 178.1(7) . . . . ?
N10 C77 C78 C3 0.0 . . . . ?
C77 C78 C3 C95 0.0 . . . . ?
C78 C3 C95 C80 0.0 . . . . ?
C78 C3 C95 C2 177.8(11) . . . . ?
C79 C2 C95 C3 172.3(13) . . . . ?
C79 C2 C95 C80 -11(2) . . . . ?
C3 C95 C80 N10 0.0 . . . . ?
C2 C95 C80 N10 -176.7(16) . . . . ?
C95 C80 N10 C77 0.0 . . . . ?
C95 C80 N10 Pd03 -179.4(5) . . . . ?
C78 C77 N10 C80 0.0 . . . . ?
C78 C77 N10 Pd03 179.4(5) . . . . ?
N11 C1 C82 C83 0.5(14) . . . . ?
N11 C1 C82 C03R -178.8(10) . . . . ?
C1 C82 C83 C84 0.8(14) . . . . ?
C03R C82 C83 C84 -179.8(10) . . . . ?
C82 C83 C84 C85 -2.1(13) . . . . ?
C82 C83 C84 C86 178.9(8) . . . . ?
C1 N11 C85 C84 -0.7(12) . . . . ?
Pd01 N11 C85 C84 177.8(6) . . . . ?
C83 C84 C85 N11 2.1(13) . . . . ?
C86 C84 C85 N11 -178.9(8) . . . . ?
C87 O16 C86 O17 3.2(16) . . . . ?
C87 O16 C86 C84 -177.2(9) . . . . ?
C85 C84 C86 O17 13.7(14) . . . . ?
C83 C84 C86 O17 -167.2(9) . . . . ?
C85 C84 C86 O16 -165.9(8) . . . . ?
C83 C84 C86 O16 13.1(13) . . . . ?
C86 O16 C87 C88 -142.8(10) . . . . ?
O16 C87 C88 C89 67.2(12) . . . . ?
C87 C88 C89 C91 70.8(12) . . . . ?
C94 N12 C90 C91 -2.8(15) . . . . ?
Pd02 N12 C90 C91 177.7(8) . . . . ?
N12 C90 C91 C92 2.9(16) . . . . ?
N12 C90 C91 C89 -178.7(10) . . . . ?
C88 C89 C91 C90 -109.0(12) . . . . ?
C88 C89 C91 C92 69.4(13) . . . . ?
C90 C91 C92 C93 -0.5(15) . . . . ?
C89 C91 C92 C93 -179.0(10) . . . . ?
C91 C92 C93 C94 -1.7(16) . . . . ?
C90 N12 C94 C93 0.4(14) . . . . ?
Pd02 N12 C94 C93 179.9(7) . . . . ?
C92 C93 C94 N12 1.9(16) . . . . ?
C95 C2 C79 C96 -169.0(13) . . . . ?
C03R O14 C96 C79 162.9(14) . . . . ?
C2 C79 C96 O14 -170.3(15) . . . . ?
C96 O14 C03R O15 9(2) . . . . ?
C96 O14 C03R C82 -169.9(13) . . . . ?
C1 C82 C03R O15 -178.6(14) . . . . ?
C83 C82 C03R O15 2(2) . . . . ?
C1 C82 C03R O14 0.2(18) . . . . ?
C83 C82 C03R O14 -179.2(11) . . . . ?
N2 C17 C18 C19 0(3) . . . . ?
N2 C17 C18 C9 -176.7(19) . . . . ?
C20 C19 C18 C17 3(3) . . . . ?
C20 C19 C18 C9 179.6(17) . . . . ?
O3 C9 C18 C17 -175(2) . . . . ?
O2 C9 C18 C17 5(3) . . . . ?
O3 C9 C18 C19 9(4) . . . . ?
O2 C9 C18 C19 -171.7(19) . . . . ?
C10 N13 C8 O13A -5(3) . . . . ?
C11 N13 C8 O13A 172.4(16) . . . . ?

_refine_diff_density_max         1.749
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.131






_vrf_PLAT306_NO3_1_ClO4_5        
;
RESPONSE: Caused by highly disordered H atom.
;















