# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

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

data_shelx
_audit_block_doi                 10.5517/cc1j0k9d
_database_code_depnum_ccdc_archive 'CCDC 1400713'
_audit_update_record             
;
2015-05-13 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C118.50 H194.50 Cl11.50 N4 O56 Pd2'
_chemical_formula_weight         3191.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   15.7481(2)
_cell_length_b                   31.2188(5)
_cell_length_c                   33.7366(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16586.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    52314
_cell_measurement_theta_min      3.8380
_cell_measurement_theta_max      70.9740

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             6676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    4.116
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0662
_diffrn_reflns_number            204136
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.405
_diffrn_reflns_theta_max         70.927
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             31751
_reflns_number_gt                29211
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    1.000

_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       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.37.35'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.37.35'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.37.35'

_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.3(CCDC, 2014)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_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     SHELXL
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 12019 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.053(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         31751
_refine_ls_number_parameters     1748
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.1236
_refine_ls_wR_factor_ref         0.3546
_refine_ls_wR_factor_gt          0.3477
_refine_ls_goodness_of_fit_ref   1.531
_refine_ls_restrained_S_all      1.531
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3250(15) 0.9470(9) 0.4420(7) 0.082(6) Uani 1 1 d . . . . .
H1 H -0.3223 0.9645 0.4668 0.099 Uiso 1 1 calc R U . . .
Cl1 Cl -0.3667(6) 0.8975(3) 0.4545(2) 0.115(2) Uani 1 1 d . . . . .
Cl2 Cl -0.2168(4) 0.9407(3) 0.42397(16) 0.0917(19) Uani 1 1 d . . . . .
Cl3 Cl -0.3846(4) 0.9747(3) 0.4085(2) 0.106(2) Uani 1 1 d . . . . .
C2 C 0.046(3) 0.7353(11) 0.495(3) 0.31(12) Uani 0.5 1 d D . P . .
H2 H 0.0363 0.7415 0.4667 0.370 Uiso 0.5 1 calc R U P . .
Cl4 Cl -0.0526(17) 0.7058(6) 0.5035(4) 0.137(8) Uani 0.5 1 d . . P . .
Cl5 Cl 0.123(2) 0.7023(8) 0.4893(8) 0.162(10) Uani 0.5 1 d D . P . .
Cl6 Cl 0.040(2) 0.7842(7) 0.5105(6) 0.164(11) Uani 0.5 1 d D . P . .
C3 C -0.2309(17) 0.9267(7) 0.7060(8) 0.082(6) Uani 1 1 d . . . . .
H3 H -0.1956 0.9519 0.6982 0.098 Uiso 1 1 calc R U . . .
Cl7 Cl -0.1625(4) 0.8833(2) 0.7095(2) 0.0886(16) Uani 1 1 d . . . . .
Cl8 Cl -0.2785(4) 0.9396(2) 0.75033(16) 0.0877(16) Uani 1 1 d . . . . .
Cl9 Cl -0.3064(4) 0.9194(2) 0.66805(18) 0.0877(15) Uani 1 1 d . . . . .
Pd1 Pd 0.14005(6) 1.09878(3) 0.65033(3) 0.0415(3) Uani 1 1 d . . . . .
Cl1A Cl 0.0871(2) 1.07310(12) 0.59236(10) 0.0498(7) Uani 1 1 d . . . . .
Cl1B Cl 0.1657(2) 0.91633(11) 0.35137(11) 0.0508(7) Uani 1 1 d . . . . .
N1A N 0.2193(7) 1.0459(3) 0.6623(3) 0.036(2) Uani 1 1 d . . . . .
N1B N 0.2426(6) 0.9918(4) 0.4089(3) 0.041(2) Uani 1 1 d . . . . .
C1C C 0.2232(9) 1.0468(5) 0.7071(4) 0.042(3) Uani 1 1 d . . . . .
H1C1 H 0.1701 1.0346 0.7181 0.050 Uiso 1 1 calc R U . . .
H1C2 H 0.2711 1.0288 0.7162 0.050 Uiso 1 1 calc R U . . .
C2C C 0.2346(9) 1.0914(5) 0.7220(4) 0.041(3) Uani 1 1 d . . . . .
C3C C 0.2786(9) 1.1005(5) 0.7559(4) 0.047(3) Uani 1 1 d . . . . .
H3C H 0.3048 1.0784 0.7710 0.057 Uiso 1 1 calc R U . . .
C4C C 0.2837(12) 1.1445(6) 0.7681(5) 0.060(4) Uani 1 1 d . . . . .
H4C H 0.3132 1.1525 0.7915 0.072 Uiso 1 1 calc R U . . .
C5C C 0.2449(13) 1.1745(6) 0.7450(5) 0.060(4) Uani 1 1 d . . . . .
H5C H 0.2482 1.2038 0.7522 0.072 Uiso 1 1 calc R U . . .
C6C C 0.2006(10) 1.1631(5) 0.7109(5) 0.049(3) Uani 1 1 d . . . . .
H6C H 0.1744 1.1845 0.6951 0.059 Uiso 1 1 calc R U . . .
O21A O 0.4815(9) 1.1325(4) 0.5225(4) 0.064(3) Uani 1 1 d . . . . .
O22A O 0.3162(7) 0.9331(3) 0.5141(3) 0.045(2) Uani 1 1 d . . . . .
O23A O -0.0266(9) 0.8742(4) 0.5813(4) 0.063(3) Uani 1 1 d . . . . .
O24A O -0.3091(7) 0.9929(4) 0.5271(3) 0.052(2) Uani 1 1 d . . . . .
O25A O -0.1867(10) 1.1536(6) 0.4349(6) 0.091(6) Uani 1 1 d . . . . .
O26A O 0.1832(10) 1.1984(6) 0.4315(5) 0.081(4) Uani 1 1 d . . . . .
O31A O 0.4915(6) 1.0416(4) 0.5314(3) 0.051(2) Uani 1 1 d . . . . .
O32A O 0.1598(7) 0.8991(4) 0.5392(3) 0.053(2) Uani 1 1 d . . . . .
O33A O -0.1804(7) 0.9168(4) 0.5677(4) 0.061(3) Uani 1 1 d . . . . .
O34A O -0.2914(8) 1.0691(5) 0.4843(4) 0.064(3) Uani 1 1 d . . . . .
O35A O -0.0231(10) 1.1874(7) 0.4242(6) 0.097(6) Uani 1 1 d . . . . .
O36A O 0.3277(9) 1.1576(5) 0.4652(4) 0.068(3) Uani 1 1 d . . . . .
O41A O 0.3331(6) 1.0080(3) 0.5582(3) 0.0386(18) Uani 1 1 d . . . . .
O42A O 0.0724(6) 0.9506(3) 0.5929(3) 0.044(2) Uani 1 1 d . . . . .
O43A O -0.1671(7) 1.0077(4) 0.5773(3) 0.047(2) Uani 1 1 d . . . . .
O44A O -0.1662(7) 1.1266(4) 0.5163(4) 0.062(3) Uani 1 1 d . . . . .
O45A O 0.0754(7) 1.1882(4) 0.4968(4) 0.058(3) Uani 1 1 d . . . . .
O46A O 0.3033(7) 1.1334(4) 0.5454(4) 0.055(3) Uani 1 1 d . . . . .
O51A O 0.3467(6) 1.1127(3) 0.6091(3) 0.044(2) Uani 1 1 d . . . . .
O52A O 0.2972(6) 0.9708(3) 0.6156(3) 0.0404(19) Uani 1 1 d . . . . .
O53A O -0.0113(7) 0.9670(4) 0.6481(3) 0.051(2) Uani 1 1 d . . . . .
O54A O -0.2369(7) 1.0671(4) 0.6035(3) 0.053(2) Uani 1 1 d . . . . .
O55A O -0.1428(8) 1.1975(4) 0.5324(5) 0.074(4) Uani 1 1 d . . . . .
O56A O 0.1705(7) 1.2299(4) 0.5337(4) 0.062(3) Uani 1 1 d . . . . .
O63A O -0.1478(7) 1.0172(5) 0.6812(3) 0.059(3) Uani 1 1 d . . . . .
O64A O -0.2676(14) 1.1580(8) 0.6053(8) 0.123(9) Uani 1 1 d . . . . .
O65A O -0.0290(11) 1.2665(5) 0.5508(8) 0.100(7) Uani 1 1 d . . . . .
O66A O 0.3046(8) 1.2335(4) 0.5913(5) 0.066(3) Uani 1 1 d . . . . .
C11A C 0.3714(10) 1.1341(4) 0.5731(4) 0.044(3) Uani 1 1 d . . . . .
H11A H 0.3866 1.1645 0.5793 0.053 Uiso 1 1 calc R U . . .
C12A C 0.3368(9) 0.9693(4) 0.5783(4) 0.041(3) Uani 1 1 d . . . . .
H12A H 0.3977 0.9612 0.5820 0.049 Uiso 1 1 calc R U . . .
C13A C 0.0216(9) 0.9333(5) 0.6238(4) 0.043(3) Uani 1 1 d . . . . .
H13A H 0.0567 0.9135 0.6404 0.051 Uiso 1 1 calc R U . . .
C14A C -0.2457(10) 1.0266(5) 0.5867(4) 0.049(3) Uani 1 1 d . . . . .
H14A H -0.2781 1.0075 0.6050 0.059 Uiso 1 1 calc R U . . .
C15A C -0.1839(12) 1.1695(6) 0.5060(8) 0.072(5) Uani 1 1 d . . . . .
H15A H -0.2466 1.1745 0.5070 0.086 Uiso 1 1 calc R U . . .
C16A C 0.1380(12) 1.2203(6) 0.4946(7) 0.072(6) Uani 1 1 d . . . . .
H16A H 0.1130 1.2468 0.4827 0.087 Uiso 1 1 calc R U . . .
C21A C 0.4485(11) 1.1113(5) 0.5566(4) 0.051(3) Uani 1 1 d . . . . .
H21A H 0.4935 1.1096 0.5775 0.061 Uiso 1 1 calc R U . . .
C22A C 0.2920(9) 0.9342(5) 0.5539(4) 0.043(3) Uani 1 1 d . . . . .
H22A H 0.3078 0.9060 0.5659 0.052 Uiso 1 1 calc R U . . .
C23A C -0.0501(9) 0.9084(4) 0.6048(5) 0.045(3) Uani 1 1 d . . . . .
H23A H -0.0864 0.8970 0.6266 0.055 Uiso 1 1 calc R U . . .
C24A C -0.2947(9) 1.0319(5) 0.5476(4) 0.048(3) Uani 1 1 d . . . . .
H24A H -0.3509 1.0453 0.5536 0.058 Uiso 1 1 calc R U . . .
C25A C -0.1507(12) 1.1806(7) 0.4652(7) 0.071(5) Uani 1 1 d . . . . .
H25A H -0.1649 1.2111 0.4592 0.085 Uiso 1 1 calc R U . . .
C26A C 0.2166(13) 1.2072(6) 0.4711(6) 0.064(4) Uani 1 1 d . . . . .
H26A H 0.2596 1.2308 0.4705 0.077 Uiso 1 1 calc R U . . .
C31A C 0.4203(9) 1.0663(5) 0.5451(4) 0.045(3) Uani 1 1 d . . . . .
H31A H 0.3791 1.0689 0.5227 0.055 Uiso 1 1 calc R U . . .
C32A C 0.1965(9) 0.9374(4) 0.5548(4) 0.042(3) Uani 1 1 d . . . . .
H32A H 0.1789 0.9619 0.5376 0.050 Uiso 1 1 calc R U . . .
C33A C -0.1044(9) 0.9381(5) 0.5804(4) 0.045(3) Uani 1 1 d . . . . .
H33A H -0.0716 0.9478 0.5566 0.054 Uiso 1 1 calc R U . . .
C34A C -0.2445(9) 1.0624(6) 0.5201(5) 0.054(4) Uani 1 1 d . . . . .
H34A H -0.1891 1.0486 0.5132 0.065 Uiso 1 1 calc R U . . .
C35A C -0.0540(12) 1.1747(7) 0.4628(7) 0.076(6) Uani 1 1 d . . . . .
H35A H -0.0405 1.1437 0.4669 0.091 Uiso 1 1 calc R U . . .
C36A C 0.2525(15) 1.1682(7) 0.4865(6) 0.070(5) Uani 1 1 d . . . . .
H36A H 0.2103 1.1444 0.4838 0.084 Uiso 1 1 calc R U . . .
C41A C 0.3766(9) 1.0422(4) 0.5784(4) 0.041(3) Uani 1 1 d . . . . .
H41A H 0.4211 1.0294 0.5960 0.049 Uiso 1 1 calc R U . . .
C42A C 0.1632(9) 0.9454(4) 0.5966(4) 0.043(3) Uani 1 1 d . . . . .
H42A H 0.1759 0.9200 0.6137 0.051 Uiso 1 1 calc R U . . .
C43A C -0.1345(9) 0.9779(5) 0.6043(4) 0.046(3) Uani 1 1 d . . . . .
H43A H -0.1794 0.9694 0.6237 0.055 Uiso 1 1 calc R U . . .
C44A C -0.2275(10) 1.1032(5) 0.5399(5) 0.054(3) Uani 1 1 d . . . . .
H44A H -0.2813 1.1202 0.5417 0.065 Uiso 1 1 calc R U . . .
C45A C -0.0123(10) 1.2003(5) 0.4954(6) 0.058(4) Uani 1 1 d . . . . .
H45A H -0.0156 1.2313 0.4881 0.070 Uiso 1 1 calc R U . . .
C46A C 0.2763(10) 1.1736(5) 0.5295(5) 0.052(3) Uani 1 1 d . . . . .
H46A H 0.3250 1.1941 0.5311 0.063 Uiso 1 1 calc R U . . .
C51A C 0.3158(9) 1.0696(5) 0.6044(3) 0.041(3) Uani 1 1 d . . . . .
H51A H 0.2582 1.0702 0.5920 0.050 Uiso 1 1 calc R U . . .
C52A C 0.2089(9) 0.9846(4) 0.6126(4) 0.040(3) Uani 1 1 d . . . . .
H52A H 0.2047 1.0083 0.5928 0.048 Uiso 1 1 calc R U . . .
C53A C -0.0588(10) 0.9982(5) 0.6262(4) 0.047(3) Uani 1 1 d . . . . .
H53A H -0.0204 1.0117 0.6062 0.056 Uiso 1 1 calc R U . . .
C54A C -0.1886(11) 1.0973(6) 0.5824(5) 0.056(3) Uani 1 1 d . . . . .
H54A H -0.1290 1.0867 0.5799 0.067 Uiso 1 1 calc R U . . .
C55A C -0.0524(10) 1.1947(5) 0.5367(6) 0.058(4) Uani 1 1 d . . . . .
H55A H -0.0383 1.1653 0.5466 0.070 Uiso 1 1 calc R U . . .
C56A C 0.2021(11) 1.1922(5) 0.5534(6) 0.056(4) Uani 1 1 d . . . . .
H56A H 0.1558 1.1705 0.5556 0.067 Uiso 1 1 calc R U . . .
C61A C 0.3084(7) 1.0534(4) 0.6475(4) 0.036(2) Uani 1 1 d . . . . .
H61A H 0.3403 1.0262 0.6498 0.043 Uiso 1 1 calc R U . . .
H61B H 0.3362 1.0745 0.6652 0.043 Uiso 1 1 calc R U . . .
C62A C 0.1828(10) 1.0011(4) 0.6529(4) 0.044(3) Uani 1 1 d . . . . .
H62A H 0.2022 0.9807 0.6734 0.053 Uiso 1 1 calc R U . . .
H62B H 0.1201 1.0024 0.6541 0.053 Uiso 1 1 calc R U . . .
C63A C -0.0834(10) 1.0320(5) 0.6568(5) 0.051(3) Uani 1 1 d . . . . .
H63A H -0.0331 1.0394 0.6731 0.061 Uiso 1 1 calc R U . . .
H63B H -0.1025 1.0583 0.6430 0.061 Uiso 1 1 calc R U . . .
C64A C -0.1889(16) 1.1373(8) 0.6050(7) 0.079(6) Uani 1 1 d . . . . .
H64A H -0.1719 1.1311 0.6326 0.095 Uiso 1 1 calc R U . . .
H64B H -0.1460 1.1569 0.5935 0.095 Uiso 1 1 calc R U . . .
C65A C -0.0234(11) 1.2252(6) 0.5657(7) 0.064(4) Uani 1 1 d . . . . .
H65A H -0.0585 1.2229 0.5900 0.077 Uiso 1 1 calc R U . . .
H65B H 0.0362 1.2189 0.5730 0.077 Uiso 1 1 calc R U . . .
C66A C 0.2310(10) 1.2057(5) 0.5944(6) 0.055(4) Uani 1 1 d . . . . .
H66A H 0.1844 1.2210 0.6080 0.066 Uiso 1 1 calc R U . . .
H66B H 0.2457 1.1800 0.6102 0.066 Uiso 1 1 calc R U . . .
C71A C 0.5270(16) 1.1679(7) 0.5317(8) 0.079(6) Uani 1 1 d . . . . .
H71A H 0.5482 1.1811 0.5073 0.119 Uiso 1 1 calc R U . . .
H71B H 0.4906 1.1882 0.5459 0.119 Uiso 1 1 calc R U . . .
H71C H 0.5750 1.1598 0.5486 0.119 Uiso 1 1 calc R U . . .
C72A C 0.4012(11) 0.9197(7) 0.5071(5) 0.064(4) Uani 1 1 d . . . . .
H72A H 0.4125 0.9199 0.4785 0.095 Uiso 1 1 calc R U . . .
H72B H 0.4404 0.9394 0.5204 0.095 Uiso 1 1 calc R U . . .
H72C H 0.4093 0.8907 0.5174 0.095 Uiso 1 1 calc R U . . .
C73A C 0.0143(14) 0.8410(6) 0.6019(9) 0.082(6) Uani 1 1 d . . . . .
H73A H 0.0289 0.8180 0.5834 0.122 Uiso 1 1 calc R U . . .
H73B H 0.0661 0.8521 0.6143 0.122 Uiso 1 1 calc R U . . .
H73C H -0.0237 0.8299 0.6225 0.122 Uiso 1 1 calc R U . . .
C74A C -0.3654(11) 0.9638(6) 0.5488(5) 0.055(3) Uani 1 1 d . . . . .
H74A H -0.3732 0.9374 0.5334 0.083 Uiso 1 1 calc R U . . .
H74B H -0.3401 0.9568 0.5745 0.083 Uiso 1 1 calc R U . . .
H74C H -0.4206 0.9776 0.5529 0.083 Uiso 1 1 calc R U . . .
C75A C -0.2743(14) 1.1608(10) 0.4272(12) 0.115(13) Uani 1 1 d . . . . .
H75A H -0.2936 1.1413 0.4064 0.173 Uiso 1 1 calc R U . . .
H75B H -0.3070 1.1556 0.4515 0.173 Uiso 1 1 calc R U . . .
H75C H -0.2826 1.1905 0.4186 0.173 Uiso 1 1 calc R U . . .
C76A C 0.169(2) 1.2348(11) 0.4083(9) 0.116(12) Uani 1 1 d . . . . .
H76A H 0.1463 1.2260 0.3824 0.174 Uiso 1 1 calc R U . . .
H76B H 0.1271 1.2533 0.4215 0.174 Uiso 1 1 calc R U . . .
H76C H 0.2219 1.2504 0.4046 0.174 Uiso 1 1 calc R U . . .
C81A C 0.5001(11) 1.0398(8) 0.4907(5) 0.071(6) Uani 1 1 d . . . . .
H81A H 0.5499 1.0224 0.4839 0.107 Uiso 1 1 calc R U . . .
H81B H 0.4492 1.0267 0.4792 0.107 Uiso 1 1 calc R U . . .
H81C H 0.5073 1.0688 0.4802 0.107 Uiso 1 1 calc R U . . .
C82A C 0.1000(11) 0.9050(7) 0.5085(5) 0.061(4) Uani 1 1 d . . . . .
H82A H 0.0786 0.8771 0.4997 0.091 Uiso 1 1 calc R U . . .
H82B H 0.0527 0.9225 0.5182 0.091 Uiso 1 1 calc R U . . .
H82C H 0.1273 0.9196 0.4861 0.091 Uiso 1 1 calc R U . . .
C83A C -0.1772(14) 0.9031(8) 0.5293(8) 0.086(7) Uani 1 1 d . . . . .
H83A H -0.2307 0.8889 0.5225 0.129 Uiso 1 1 calc R U . . .
H83B H -0.1684 0.9277 0.5117 0.129 Uiso 1 1 calc R U . . .
H83C H -0.1302 0.8828 0.5262 0.129 Uiso 1 1 calc R U . . .
C84A C -0.2532(18) 1.0581(9) 0.4506(8) 0.088(7) Uani 1 1 d . . . . .
H84A H -0.2911 1.0641 0.4283 0.133 Uiso 1 1 calc R U . . .
H84B H -0.2007 1.0747 0.4476 0.133 Uiso 1 1 calc R U . . .
H84C H -0.2396 1.0275 0.4512 0.133 Uiso 1 1 calc R U . . .
C85A C 0.013(3) 1.1541(12) 0.4014(9) 0.114(10) Uani 1 1 d . . . . .
H85A H 0.0316 1.1655 0.3758 0.172 Uiso 1 1 calc R U . . .
H85B H 0.0610 1.1417 0.4156 0.172 Uiso 1 1 calc R U . . .
H85C H -0.0304 1.1319 0.3969 0.172 Uiso 1 1 calc R U . . .
C86A C 0.3159(19) 1.1247(9) 0.4421(8) 0.088(7) Uani 1 1 d . . . . .
H86A H 0.3687 1.1182 0.4280 0.132 Uiso 1 1 calc R U . . .
H86B H 0.2992 1.0998 0.4581 0.132 Uiso 1 1 calc R U . . .
H86C H 0.2710 1.1312 0.4229 0.132 Uiso 1 1 calc R U . . .
C93A C -0.1697(13) 1.0475(7) 0.7110(7) 0.073(5) Uani 1 1 d . . . . .
H93A H -0.2153 1.0359 0.7275 0.109 Uiso 1 1 calc R U . . .
H93B H -0.1198 1.0535 0.7274 0.109 Uiso 1 1 calc R U . . .
H93C H -0.1890 1.0741 0.6984 0.109 Uiso 1 1 calc R U . . .
C94A C -0.303(5) 1.183(2) 0.6455(11) 0.25(5) Uani 1 1 d . . . . .
H94A H -0.3593 1.1955 0.6399 0.376 Uiso 1 1 calc R U . . .
H94B H -0.3082 1.1627 0.6674 0.376 Uiso 1 1 calc R U . . .
H94C H -0.2638 1.2060 0.6528 0.376 Uiso 1 1 calc R U . . .
C95A C -0.0095(18) 1.2974(7) 0.5760(12) 0.110(11) Uani 1 1 d . . . . .
H95A H -0.0154 1.3252 0.5628 0.164 Uiso 1 1 calc R U . . .
H95B H -0.0479 1.2962 0.5988 0.164 Uiso 1 1 calc R U . . .
H95C H 0.0492 1.2937 0.5850 0.164 Uiso 1 1 calc R U . . .
C96A C 0.3273(15) 1.2510(7) 0.6292(8) 0.080(6) Uani 1 1 d . . . . .
H96A H 0.3771 1.2696 0.6262 0.120 Uiso 1 1 calc R U . . .
H96B H 0.2797 1.2678 0.6396 0.120 Uiso 1 1 calc R U . . .
H96C H 0.3408 1.2277 0.6475 0.120 Uiso 1 1 calc R U . . .
Pd2 Pd 0.12260(6) 0.96146(3) 0.40025(3) 0.0401(3) Uani 1 1 d . . . . .
Cl2A Cl 0.0530(3) 1.15657(13) 0.64452(13) 0.0591(9) Uani 1 1 d . . . . .
Cl2B Cl -0.0088(2) 0.93124(13) 0.39818(13) 0.0554(8) Uani 1 1 d . . . . .
N2A N 0.1950(8) 1.1220(4) 0.7006(4) 0.045(2) Uani 1 1 d . . . . .
N2B N 0.0896(8) 1.0037(4) 0.4431(4) 0.046(3) Uani 1 1 d . . . . .
C1D C 0.2372(9) 1.0001(5) 0.4527(4) 0.045(3) Uani 1 1 d . . . . .
H1D1 H 0.2458 0.9730 0.4674 0.054 Uiso 1 1 calc R U . . .
H1D2 H 0.2826 1.0203 0.4607 0.054 Uiso 1 1 calc R U . . .
C2D C 0.1533(11) 1.0184(5) 0.4630(4) 0.050(3) Uani 1 1 d . . . . .
C3D C 0.1399(14) 1.0503(5) 0.4921(4) 0.059(4) Uani 1 1 d . . . . .
H3D H 0.1857 1.0595 0.5084 0.070 Uiso 1 1 calc R U . . .
C4D C 0.0631(14) 1.0675(6) 0.4967(5) 0.064(5) Uani 1 1 d . . . . .
H4D H 0.0554 1.0908 0.5144 0.077 Uiso 1 1 calc R U . . .
C5D C -0.0047(13) 1.0516(6) 0.4761(6) 0.063(4) Uani 1 1 d . . . . .
H5D H -0.0604 1.0623 0.4807 0.075 Uiso 1 1 calc R U . . .
C6D C 0.0097(10) 1.0193(6) 0.4482(5) 0.054(4) Uani 1 1 d . . . . .
H6D H -0.0361 1.0083 0.4329 0.065 Uiso 1 1 calc R U . . .
O21B O 0.1205(9) 1.1099(4) 0.2502(4) 0.061(3) Uani 1 1 d . . . . .
O22B O 0.4714(7) 0.9949(5) 0.2577(3) 0.058(3) Uani 1 1 d . . . . .
O23B O 0.5183(11) 0.8220(5) 0.3412(6) 0.083(4) Uani 1 1 d . . . . .
O24B O 0.2265(13) 0.6953(4) 0.3554(7) 0.097(6) Uani 1 1 d . . . . .
O25B O -0.0042(11) 0.7615(4) 0.2331(5) 0.073(3) Uani 1 1 d . . . . .
O26B O -0.0190(7) 0.9521(4) 0.1785(3) 0.054(3) Uani 1 1 d . . . . .
O31B O 0.3003(9) 1.1057(3) 0.2632(3) 0.058(3) Uani 1 1 d . . . . .
O32B O 0.5099(7) 0.9151(4) 0.2922(4) 0.059(3) Uani 1 1 d . . . . .
O33B O 0.4080(10) 0.7536(4) 0.3504(5) 0.074(4) Uani 1 1 d . . . . .
O34B O 0.0790(13) 0.7044(5) 0.3096(8) 0.107(7) Uani 1 1 d . . . . .
O35B O -0.0371(7) 0.8430(4) 0.1975(4) 0.058(3) Uani 1 1 d . . . . .
O36B O 0.0943(7) 1.0155(3) 0.2069(3) 0.048(2) Uani 1 1 d . . . . .
O41B O 0.3358(6) 1.0241(4) 0.3003(3) 0.047(2) Uani 1 1 d . . . . .
O42B O 0.3979(6) 0.8899(3) 0.3544(3) 0.049(2) Uani 1 1 d . . . . .
O43B O 0.2394(10) 0.7844(4) 0.3742(4) 0.070(3) Uani 1 1 d . . . . .
O44B O 0.0195(8) 0.7914(4) 0.3097(4) 0.056(3) Uani 1 1 d . . . . .
O45B O -0.0401(6) 0.9116(4) 0.2544(3) 0.047(2) Uani 1 1 d . . . . .
O46B O 0.0947(6) 1.0274(3) 0.2898(3) 0.047(2) Uani 1 1 d . . . . .
O51B O 0.1360(6) 1.0597(3) 0.3472(3) 0.045(2) Uani 1 1 d . . . . .
O52B O 0.4014(6) 1.0067(3) 0.3602(3) 0.045(2) Uani 1 1 d . . . . .
O53B O 0.3815(10) 0.8635(4) 0.4183(4) 0.065(3) Uani 1 1 d . . . . .
O54B O 0.1117(9) 0.7773(4) 0.4090(4) 0.067(3) Uani 1 1 d . . . . .
O55B O -0.1188(7) 0.8181(4) 0.3097(3) 0.055(2) Uani 1 1 d . . . . .
O56B O -0.1108(6) 0.9729(4) 0.2762(3) 0.049(2) Uani 1 1 d . . . . .
O63B O 0.281(2) 0.8124(6) 0.4723(6) 0.131(10) Uani 1 1 d . . . . .
O64B O -0.0662(12) 0.7847(5) 0.4118(5) 0.085(4) Uani 1 1 d . . . . .
O65B O -0.2304(6) 0.8941(5) 0.3011(3) 0.059(3) Uani 1 1 d . . . . .
O66B O -0.1124(8) 1.0517(5) 0.3207(3) 0.064(3) Uani 1 1 d . . . . .
C11B C 0.0992(9) 1.0667(5) 0.3076(4) 0.045(3) Uani 1 1 d . . . . .
H11B H 0.0408 1.0789 0.3104 0.054 Uiso 1 1 calc R U . . .
C12B C 0.4130(9) 1.0195(6) 0.3201(4) 0.050(3) Uani 1 1 d . . . . .
H12B H 0.4428 1.0478 0.3199 0.060 Uiso 1 1 calc R U . . .
C13B C 0.4377(13) 0.8666(5) 0.3860(6) 0.063(4) Uani 1 1 d . . . . .
H13B H 0.4904 0.8820 0.3945 0.075 Uiso 1 1 calc R U . . .
C14B C 0.1856(14) 0.7571(5) 0.3957(7) 0.070(5) Uani 1 1 d . . . . .
H14B H 0.2172 0.7450 0.4188 0.084 Uiso 1 1 calc R U . . .
C15B C -0.0633(11) 0.7861(5) 0.2936(5) 0.054(4) Uani 1 1 d . . . . .
H15B H -0.0854 0.7569 0.2999 0.065 Uiso 1 1 calc R U . . .
C16B C -0.0897(9) 0.9466(5) 0.2443(4) 0.048(3) Uani 1 1 d . . . . .
H16B H -0.1435 0.9359 0.2320 0.058 Uiso 1 1 calc R U . . .
C21B C 0.1539(13) 1.0978(6) 0.2873(5) 0.062(4) Uani 1 1 d . . . . .
H21B H 0.1626 1.1236 0.3043 0.074 Uiso 1 1 calc R U . . .
C22B C 0.4676(9) 0.9877(6) 0.2997(4) 0.050(3) Uani 1 1 d . . . . .
H22B H 0.5265 0.9914 0.3103 0.059 Uiso 1 1 calc R U . . .
C23B C 0.4609(11) 0.8224(6) 0.3704(7) 0.068(5) Uani 1 1 d . . . . .
H23B H 0.4874 0.8068 0.3931 0.081 Uiso 1 1 calc R U . . .
C24B C 0.1577(16) 0.7195(6) 0.3672(8) 0.078(6) Uani 1 1 d . . . . .
H24B H 0.1174 0.7005 0.3819 0.093 Uiso 1 1 calc R U . . .
C25B C -0.0591(12) 0.7923(6) 0.2497(5) 0.058(4) Uani 1 1 d . . . . .
H25B H -0.1172 0.7881 0.2384 0.069 Uiso 1 1 calc R U . . .
C26B C -0.0421(10) 0.9740(5) 0.2133(4) 0.049(3) Uani 1 1 d . . . . .
H26B H -0.0793 0.9987 0.2058 0.058 Uiso 1 1 calc R U . . .
C31B C 0.2384(11) 1.0763(5) 0.2788(5) 0.050(3) Uani 1 1 d . . . . .
H31B H 0.2289 1.0532 0.2588 0.060 Uiso 1 1 calc R U . . .
C32B C 0.4433(9) 0.9416(6) 0.3061(5) 0.052(3) Uani 1 1 d . . . . .
H32B H 0.3914 0.9355 0.2899 0.063 Uiso 1 1 calc R U . . .
C33B C 0.3819(15) 0.7969(5) 0.3589(6) 0.066(5) Uani 1 1 d . . . . .
H33B H 0.3562 0.8097 0.3346 0.079 Uiso 1 1 calc R U . . .
C34B C 0.1137(13) 0.7371(6) 0.3324(7) 0.067(4) Uani 1 1 d . . . . .
H34B H 0.1555 0.7534 0.3160 0.080 Uiso 1 1 calc R U . . .
C35B C -0.0288(10) 0.8373(6) 0.2397(5) 0.054(4) Uani 1 1 d . . . . .
H35B H 0.0319 0.8409 0.2477 0.065 Uiso 1 1 calc R U . . .
C36B C 0.0405(8) 0.9923(5) 0.2330(4) 0.044(3) Uani 1 1 d . . . . .
H36B H 0.0740 0.9670 0.2422 0.052 Uiso 1 1 calc R U . . .
C41B C 0.2779(9) 1.0562(5) 0.3159(4) 0.045(3) Uani 1 1 d . . . . .
H41B H 0.3110 1.0784 0.3306 0.054 Uiso 1 1 calc R U . . .
C42B C 0.4235(9) 0.9327(5) 0.3480(5) 0.052(3) Uani 1 1 d . . . . .
H42B H 0.4764 0.9377 0.3637 0.063 Uiso 1 1 calc R U . . .
C43B C 0.3191(13) 0.7979(6) 0.3912(5) 0.061(4) Uani 1 1 d . . . . .
H43B H 0.3363 0.7775 0.4125 0.073 Uiso 1 1 calc R U . . .
C44B C 0.0423(13) 0.7670(5) 0.3442(6) 0.062(4) Uani 1 1 d . . . . .
H44B H -0.0077 0.7496 0.3528 0.075 Uiso 1 1 calc R U . . .
C45B C -0.0829(9) 0.8708(5) 0.2596(5) 0.049(3) Uani 1 1 d . . . . .
H45B H -0.1401 0.8718 0.2468 0.059 Uiso 1 1 calc R U . . .
C46B C 0.0153(8) 1.0168(5) 0.2703(4) 0.042(3) Uani 1 1 d . . . . .
H46B H -0.0158 1.0436 0.2630 0.051 Uiso 1 1 calc R U . . .
C51B C 0.2149(8) 1.0343(4) 0.3446(4) 0.042(3) Uani 1 1 d . . . . .
H51B H 0.2022 1.0044 0.3356 0.050 Uiso 1 1 calc R U . . .
C52B C 0.3560(8) 0.9664(4) 0.3619(3) 0.039(2) Uani 1 1 d . . . . .
H52B H 0.3083 0.9670 0.3423 0.047 Uiso 1 1 calc R U . . .
C53B C 0.3032(13) 0.8423(5) 0.4091(6) 0.061(4) Uani 1 1 d . . . . .
H53B H 0.2701 0.8602 0.3899 0.073 Uiso 1 1 calc R U . . .
C54B C 0.0647(12) 0.7982(6) 0.3767(6) 0.062(4) Uani 1 1 d . . . . .
H54B H 0.1006 0.8216 0.3653 0.075 Uiso 1 1 calc R U . . .
C55B C -0.0925(9) 0.8620(5) 0.3038(4) 0.048(3) Uani 1 1 d . . . . .
H55B H -0.0357 0.8659 0.3166 0.058 Uiso 1 1 calc R U . . .
C56B C -0.0388(9) 0.9897(5) 0.2981(5) 0.048(3) Uani 1 1 d . . . . .
H56B H -0.0037 0.9651 0.3078 0.057 Uiso 1 1 calc R U . . .
C61B C 0.2439(9) 1.0345(5) 0.3884(4) 0.043(3) Uani 1 1 d . . . . .
H61C H 0.3025 1.0460 0.3895 0.052 Uiso 1 1 calc R U . . .
H61D H 0.2070 1.0545 0.4033 0.052 Uiso 1 1 calc R U . . .
C62B C 0.3196(9) 0.9637(5) 0.4034(4) 0.046(3) Uani 1 1 d . . . . .
H62C H 0.3038 0.9336 0.4091 0.055 Uiso 1 1 calc R U . . .
H62D H 0.3638 0.9723 0.4227 0.055 Uiso 1 1 calc R U . . .
C63B C 0.258(2) 0.8410(7) 0.4474(7) 0.091(8) Uani 1 1 d . . . . .
H63C H 0.2643 0.8694 0.4603 0.109 Uiso 1 1 calc R U . . .
H63D H 0.1967 0.8370 0.4419 0.109 Uiso 1 1 calc R U . . .
C64B C -0.0105(14) 0.8181(5) 0.3986(5) 0.062(4) Uani 1 1 d . . . . .
H64C H 0.0102 0.8348 0.4217 0.075 Uiso 1 1 calc R U . . .
H64D H -0.0414 0.8378 0.3807 0.075 Uiso 1 1 calc R U . . .
C65B C -0.1547(9) 0.8908(6) 0.3245(5) 0.054(4) Uani 1 1 d . . . . .
H65C H -0.1686 0.8790 0.3510 0.064 Uiso 1 1 calc R U . . .
H65D H -0.1295 0.9196 0.3282 0.064 Uiso 1 1 calc R U . . .
C66B C -0.0711(13) 1.0136(6) 0.3328(5) 0.060(4) Uani 1 1 d . . . . .
H66C H -0.1114 0.9954 0.3478 0.072 Uiso 1 1 calc R U . . .
H66D H -0.0232 1.0208 0.3506 0.072 Uiso 1 1 calc R U . . .
C71B C 0.073(3) 1.1497(10) 0.2549(14) 0.141(16) Uani 1 1 d . . . . .
H71D H 0.0500 1.1584 0.2292 0.212 Uiso 1 1 calc R U . . .
H71E H 0.0270 1.1454 0.2738 0.212 Uiso 1 1 calc R U . . .
H71F H 0.1116 1.1721 0.2647 0.212 Uiso 1 1 calc R U . . .
C72B C 0.5188(15) 1.0322(7) 0.2483(6) 0.073(5) Uani 1 1 d . . . . .
H72D H 0.5200 1.0361 0.2195 0.109 Uiso 1 1 calc R U . . .
H72E H 0.4923 1.0572 0.2607 0.109 Uiso 1 1 calc R U . . .
H72F H 0.5770 1.0290 0.2582 0.109 Uiso 1 1 calc R U . . .
C73B C 0.5996(15) 0.8352(12) 0.3521(9) 0.101(9) Uani 1 1 d . . . . .
H73D H 0.6372 0.8339 0.3290 0.151 Uiso 1 1 calc R U . . .
H73E H 0.5972 0.8648 0.3620 0.151 Uiso 1 1 calc R U . . .
H73F H 0.6214 0.8164 0.3730 0.151 Uiso 1 1 calc R U . . .
C74B C 0.284(4) 0.6742(11) 0.3845(16) 0.20(3) Uani 1 1 d . . . . .
H74D H 0.3286 0.6587 0.3703 0.302 Uiso 1 1 calc R U . . .
H74E H 0.3098 0.6960 0.4016 0.302 Uiso 1 1 calc R U . . .
H74F H 0.2513 0.6541 0.4008 0.302 Uiso 1 1 calc R U . . .
C75B C -0.035(2) 0.7453(8) 0.1959(7) 0.095(8) Uani 1 1 d . . . . .
H75D H 0.0047 0.7240 0.1855 0.142 Uiso 1 1 calc R U . . .
H75E H -0.0908 0.7318 0.2000 0.142 Uiso 1 1 calc R U . . .
H75F H -0.0410 0.7689 0.1770 0.142 Uiso 1 1 calc R U . . .
C76B C -0.0884(14) 0.9410(9) 0.1547(6) 0.084(7) Uani 1 1 d . . . . .
H76D H -0.0681 0.9259 0.1310 0.126 Uiso 1 1 calc R U . . .
H76E H -0.1268 0.9223 0.1696 0.126 Uiso 1 1 calc R U . . .
H76F H -0.1187 0.9670 0.1467 0.126 Uiso 1 1 calc R U . . .
C81B C 0.3175(17) 1.1031(9) 0.2233(6) 0.081(6) Uani 1 1 d . . . . .
H81D H 0.3604 1.1245 0.2162 0.122 Uiso 1 1 calc R U . . .
H81E H 0.3390 1.0744 0.2170 0.122 Uiso 1 1 calc R U . . .
H81F H 0.2654 1.1085 0.2082 0.122 Uiso 1 1 calc R U . . .
C82B C 0.4872(14) 0.8868(8) 0.2616(7) 0.077(6) Uani 1 1 d . . . . .
H82D H 0.5369 0.8698 0.2538 0.115 Uiso 1 1 calc R U . . .
H82E H 0.4421 0.8676 0.2708 0.115 Uiso 1 1 calc R U . . .
H82F H 0.4669 0.9032 0.2387 0.115 Uiso 1 1 calc R U . . .
C83B C 0.398(2) 0.7396(7) 0.3141(8) 0.093(8) Uani 1 1 d . . . . .
H83D H 0.4186 0.7099 0.3124 0.140 Uiso 1 1 calc R U . . .
H83E H 0.3382 0.7407 0.3068 0.140 Uiso 1 1 calc R U . . .
H83F H 0.4313 0.7575 0.2959 0.140 Uiso 1 1 calc R U . . .
C84B C 0.130(3) 0.6946(11) 0.2778(12) 0.122(12) Uani 1 1 d . . . . .
H84D H 0.1039 0.6715 0.2623 0.183 Uiso 1 1 calc R U . . .
H84E H 0.1369 0.7200 0.2610 0.183 Uiso 1 1 calc R U . . .
H84F H 0.1858 0.6852 0.2873 0.183 Uiso 1 1 calc R U . . .
C85B C 0.0400(16) 0.8530(7) 0.1789(6) 0.072(5) Uani 1 1 d . . . . .
H85D H 0.0307 0.8565 0.1504 0.107 Uiso 1 1 calc R U . . .
H85E H 0.0626 0.8797 0.1900 0.107 Uiso 1 1 calc R U . . .
H85F H 0.0807 0.8297 0.1834 0.107 Uiso 1 1 calc R U . . .
C86B C 0.0481(12) 1.0474(6) 0.1833(5) 0.059(4) Uani 1 1 d . . . . .
H86D H 0.0879 1.0625 0.1659 0.088 Uiso 1 1 calc R U . . .
H86E H 0.0048 1.0330 0.1673 0.088 Uiso 1 1 calc R U . . .
H86F H 0.0207 1.0681 0.2011 0.088 Uiso 1 1 calc R U . . .
C93B C 0.255(5) 0.8075(12) 0.5088(10) 0.21(3) Uani 1 1 d . . . . .
H93D H 0.2838 0.7827 0.5206 0.310 Uiso 1 1 calc R U . . .
H93E H 0.2686 0.8333 0.5241 0.310 Uiso 1 1 calc R U . . .
H93F H 0.1936 0.8028 0.5091 0.310 Uiso 1 1 calc R U . . .
C94B C -0.138(3) 0.8018(10) 0.4316(12) 0.126(14) Uani 1 1 d . . . . .
H94D H -0.1753 0.7783 0.4403 0.189 Uiso 1 1 calc R U . . .
H94E H -0.1200 0.8183 0.4548 0.189 Uiso 1 1 calc R U . . .
H94F H -0.1699 0.8205 0.4135 0.189 Uiso 1 1 calc R U . . .
C95B C -0.2843(11) 0.9268(8) 0.3169(6) 0.072(5) Uani 1 1 d . . . . .
H95D H -0.3360 0.9289 0.3008 0.108 Uiso 1 1 calc R U . . .
H95E H -0.2996 0.9197 0.3443 0.108 Uiso 1 1 calc R U . . .
H95F H -0.2543 0.9543 0.3164 0.108 Uiso 1 1 calc R U . . .
C96B C -0.154(2) 1.0723(12) 0.3526(8) 0.131(13) Uani 1 1 d . . . . .
H96D H -0.1821 1.0984 0.3430 0.196 Uiso 1 1 calc R U . . .
H96E H -0.1973 1.0529 0.3637 0.196 Uiso 1 1 calc R U . . .
H96F H -0.1131 1.0797 0.3732 0.196 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
C1 Cl3 1.71(3) . ?
C1 Cl1 1.73(3) . ?
C1 Cl2 1.82(3) . ?
C1 H1 1.0000 . ?
C2 Cl4 1.82(5) . ?
C2 Cl5 1.60(2) . ?
C2 Cl6 1.61(3) . ?
C2 H2 1.0000 . ?
C3 Cl8 1.72(2) . ?
C3 Cl7 1.73(3) . ?
C3 Cl9 1.76(3) . ?
C3 H3 1.0000 . ?
Pd1 N2A 2.037(12) . ?
Pd1 N1A 2.107(11) . ?
Pd1 Cl1A 2.272(4) . ?
Pd1 Cl2A 2.275(4) . ?
Cl1B Pd2 2.272(4) . ?
N1A C61A 1.508(15) . ?
N1A C1C 1.512(16) . ?
N1A C62A 1.546(17) . ?
N1B C1D 1.504(17) . ?
N1B C61B 1.502(19) . ?
N1B C62B 1.509(18) . ?
N1B Pd2 2.134(10) . ?
C1C C2C 1.491(19) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C N2A 1.351(19) . ?
C2C C3C 1.369(19) . ?
C3C C4C 1.44(2) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.36(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.39(2) . ?
C5C H5C 0.9500 . ?
C6C N2A 1.33(2) . ?
C6C H6C 0.9500 . ?
O21A C71A 1.35(3) . ?
O21A C21A 1.425(17) . ?
O22A C22A 1.398(17) . ?
O22A C72A 1.422(19) . ?
O23A C23A 1.38(2) . ?
O23A C73A 1.40(2) . ?
O24A C24A 1.42(2) . ?
O24A C74A 1.464(19) . ?
O25A C25A 1.44(3) . ?
O25A C75A 1.42(2) . ?
O26A C76A 1.40(3) . ?
O26A C26A 1.46(3) . ?
O31A C81A 1.38(2) . ?
O31A C31A 1.437(16) . ?
O32A C32A 1.429(18) . ?
O32A C82A 1.41(2) . ?
O33A C83A 1.36(3) . ?
O33A C33A 1.435(18) . ?
O34A C84A 1.33(3) . ?
O34A C34A 1.43(2) . ?
O35A C85A 1.41(4) . ?
O35A C35A 1.45(3) . ?
O36A C86A 1.30(3) . ?
O36A C36A 1.42(3) . ?
O41A C12A 1.386(15) . ?
O41A C41A 1.439(17) . ?
O42A C13A 1.419(15) . ?
O42A C42A 1.444(17) . ?
O43A C43A 1.400(18) . ?
O43A C14A 1.407(19) . ?
O44A C15A 1.41(2) . ?
O44A C44A 1.448(19) . ?
O45A C16A 1.41(2) . ?
O45A C45A 1.433(17) . ?
O46A C11A 1.424(19) . ?
O46A C46A 1.428(17) . ?
O51A C51A 1.439(17) . ?
O51A C11A 1.442(15) . ?
O52A C12A 1.405(17) . ?
O52A C52A 1.458(16) . ?
O53A C13A 1.432(18) . ?
O53A C53A 1.43(2) . ?
O54A C14A 1.40(2) . ?
O54A C54A 1.40(2) . ?
O55A C15A 1.41(3) . ?
O55A C55A 1.43(2) . ?
O56A C56A 1.439(18) . ?
O56A C16A 1.45(3) . ?
O63A C63A 1.387(19) . ?
O63A C93A 1.42(2) . ?
O64A C64A 1.40(3) . ?
O64A C94A 1.66(6) . ?
O65A C95A 1.32(4) . ?
O65A C65A 1.38(2) . ?
O66A C96A 1.44(3) . ?
O66A C66A 1.45(2) . ?
C11A C21A 1.51(2) . ?
C11A H11A 1.0000 . ?
C12A C22A 1.54(2) . ?
C12A H12A 1.0000 . ?
C13A C23A 1.51(2) . ?
C13A H13A 1.0000 . ?
C14A C24A 1.54(2) . ?
C14A H14A 1.0000 . ?
C15A C25A 1.51(3) . ?
C15A H15A 1.0000 . ?
C16A C26A 1.52(3) . ?
C16A H16A 1.0000 . ?
C21A C31A 1.52(2) . ?
C21A H21A 1.0000 . ?
C22A C32A 1.51(2) . ?
C22A H22A 1.0000 . ?
C23A C33A 1.506(19) . ?
C23A H23A 1.0000 . ?
C24A C34A 1.55(2) . ?
C24A H24A 1.0000 . ?
C25A C35A 1.54(3) . ?
C25A H25A 1.0000 . ?
C26A C36A 1.44(3) . ?
C26A H26A 1.0000 . ?
C31A C41A 1.519(18) . ?
C31A H31A 1.0000 . ?
C32A C42A 1.52(2) . ?
C32A H32A 1.0000 . ?
C33A C43A 1.56(2) . ?
C33A H33A 1.0000 . ?
C34A C44A 1.47(3) . ?
C34A H34A 1.0000 . ?
C35A C45A 1.51(3) . ?
C35A H35A 1.0000 . ?
C36A C46A 1.51(3) . ?
C36A H36A 1.0000 . ?
C41A C51A 1.554(19) . ?
C41A H41A 1.0000 . ?
C42A C52A 1.519(18) . ?
C42A H42A 1.0000 . ?
C43A C53A 1.54(2) . ?
C43A H43A 1.0000 . ?
C44A C54A 1.57(3) . ?
C44A H44A 1.0000 . ?
C45A C55A 1.54(3) . ?
C45A H45A 1.0000 . ?
C46A C56A 1.53(2) . ?
C46A H46A 1.0000 . ?
C51A C61A 1.543(16) . ?
C51A H51A 1.0000 . ?
C52A C62A 1.511(17) . ?
C52A H52A 1.0000 . ?
C53A C63A 1.53(2) . ?
C53A H53A 1.0000 . ?
C54A C64A 1.46(3) . ?
C54A H54A 1.0000 . ?
C55A C65A 1.44(3) . ?
C55A H55A 1.0000 . ?
C56A C66A 1.52(3) . ?
C56A H56A 1.0000 . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C81A H81A 0.9800 . ?
C81A H81B 0.9800 . ?
C81A H81C 0.9800 . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C83A H83A 0.9800 . ?
C83A H83B 0.9800 . ?
C83A H83C 0.9800 . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
C86A H86A 0.9800 . ?
C86A H86B 0.9800 . ?
C86A H86C 0.9800 . ?
C93A H93A 0.9800 . ?
C93A H93B 0.9800 . ?
C93A H93C 0.9800 . ?
C94A H94A 0.9800 . ?
C94A H94B 0.9800 . ?
C94A H94C 0.9800 . ?
C95A H95A 0.9800 . ?
C95A H95B 0.9800 . ?
C95A H95C 0.9800 . ?
C96A H96A 0.9800 . ?
C96A H96B 0.9800 . ?
C96A H96C 0.9800 . ?
Pd2 N2B 2.024(12) . ?
Pd2 Cl2B 2.275(3) . ?
N2B C2D 1.29(2) . ?
N2B C6D 1.36(2) . ?
C1D C2D 1.48(2) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D C3D 1.42(2) . ?
C3D C4D 1.33(3) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.37(3) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.40(3) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
O21B C21B 1.408(19) . ?
O21B C71B 1.45(3) . ?
O22B C72B 1.42(3) . ?
O22B C22B 1.436(17) . ?
O23B C23B 1.34(3) . ?
O23B C73B 1.39(3) . ?
O24B C24B 1.38(3) . ?
O24B C74B 1.49(4) . ?
O25B C25B 1.41(3) . ?
O25B C75B 1.44(3) . ?
O26B C26B 1.408(18) . ?
O26B C76B 1.40(2) . ?
O31B C81B 1.38(2) . ?
O31B C31B 1.44(2) . ?
O32B C32B 1.415(19) . ?
O32B C82B 1.41(2) . ?
O33B C83B 1.31(3) . ?
O33B C33B 1.440(19) . ?
O34B C34B 1.39(3) . ?
O34B C84B 1.38(5) . ?
O35B C85B 1.40(2) . ?
O35B C35B 1.44(2) . ?
O36B C36B 1.421(18) . ?
O36B C86B 1.47(2) . ?
O41B C12B 1.394(19) . ?
O41B C41B 1.454(19) . ?
O42B C13B 1.436(19) . ?
O42B C42B 1.41(2) . ?
O43B C14B 1.40(3) . ?
O43B C43B 1.44(2) . ?
O44B C15B 1.42(2) . ?
O44B C44B 1.44(2) . ?
O45B C16B 1.385(18) . ?
O45B C45B 1.452(18) . ?
O46B C11B 1.368(18) . ?
O46B C46B 1.451(17) . ?
O51B C11B 1.473(16) . ?
O51B C51B 1.477(16) . ?
O52B C12B 1.422(17) . ?
O52B C52B 1.450(17) . ?
O53B C13B 1.41(3) . ?
O53B C53B 1.43(2) . ?
O54B C14B 1.40(3) . ?
O54B C54B 1.47(2) . ?
O55B C55B 1.447(19) . ?
O55B C15B 1.43(2) . ?
O56B C16B 1.392(19) . ?
O56B C56B 1.452(18) . ?
O63B C63B 1.28(3) . ?
O63B C93B 1.30(4) . ?
O64B C94B 1.42(3) . ?
O64B C64B 1.43(2) . ?
O65B C95B 1.43(3) . ?
O65B C65B 1.434(17) . ?
O66B C66B 1.42(2) . ?
O66B C96B 1.417(19) . ?
C11B C21B 1.47(3) . ?
C11B H11B 1.0000 . ?
C12B C22B 1.48(2) . ?
C12B H12B 1.0000 . ?
C13B C23B 1.52(2) . ?
C13B H13B 1.0000 . ?
C14B C24B 1.58(3) . ?
C14B H14B 1.0000 . ?
C15B C25B 1.50(2) . ?
C15B H15B 1.0000 . ?
C16B C26B 1.55(2) . ?
C16B H16B 1.0000 . ?
C21B C31B 1.52(3) . ?
C21B H21B 1.0000 . ?
C22B C32B 1.51(2) . ?
C22B H22B 1.0000 . ?
C23B C33B 1.53(3) . ?
C23B H23B 1.0000 . ?
C24B C34B 1.47(3) . ?
C24B H24B 1.0000 . ?
C25B C35B 1.52(2) . ?
C25B H25B 1.0000 . ?
C26B C36B 1.57(2) . ?
C26B H26B 1.0000 . ?
C31B C41B 1.53(2) . ?
C31B H31B 1.0000 . ?
C32B C42B 1.48(3) . ?
C32B H32B 1.0000 . ?
C33B C43B 1.47(3) . ?
C33B H33B 1.0000 . ?
C34B C44B 1.51(3) . ?
C34B H34B 1.0000 . ?
C35B C45B 1.51(2) . ?
C35B H35B 1.0000 . ?
C36B C46B 1.52(2) . ?
C36B H36B 1.0000 . ?
C41B C51B 1.544(18) . ?
C41B H41B 1.0000 . ?
C42B C52B 1.57(2) . ?
C42B H42B 1.0000 . ?
C43B C53B 1.53(2) . ?
C43B H43B 1.0000 . ?
C44B C54B 1.51(3) . ?
C44B H44B 1.0000 . ?
C45B C55B 1.52(2) . ?
C45B H45B 1.0000 . ?
C46B C56B 1.53(2) . ?
C46B H46B 1.0000 . ?
C51B C61B 1.547(18) . ?
C51B H51B 1.0000 . ?
C52B C62B 1.515(17) . ?
C52B H52B 1.0000 . ?
C53B C63B 1.48(3) . ?
C53B H53B 1.0000 . ?
C54B C64B 1.53(3) . ?
C54B H54B 1.0000 . ?
C55B C65B 1.50(2) . ?
C55B H55B 1.0000 . ?
C56B C66B 1.48(2) . ?
C56B H56B 1.0000 . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 0.9800 . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C83B H83D 0.9800 . ?
C83B H83E 0.9800 . ?
C83B H83F 0.9800 . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?
C85B H85D 0.9800 . ?
C85B H85E 0.9800 . ?
C85B H85F 0.9800 . ?
C86B H86D 0.9800 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9800 . ?
C93B H93D 0.9800 . ?
C93B H93E 0.9800 . ?
C93B H93F 0.9800 . ?
C94B H94D 0.9800 . ?
C94B H94E 0.9800 . ?
C94B H94F 0.9800 . ?
C95B H95D 0.9800 . ?
C95B H95E 0.9800 . ?
C95B H95F 0.9800 . ?
C96B H96D 0.9800 . ?
C96B H96E 0.9800 . ?
C96B H96F 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
Cl3 C1 Cl1 114.0(14) . . ?
Cl3 C1 Cl2 110.3(15) . . ?
Cl1 C1 Cl2 109.9(15) . . ?
Cl3 C1 H1 107.5 . . ?
Cl1 C1 H1 107.4 . . ?
Cl2 C1 H1 107.4 . . ?
Cl4 C2 Cl5 110(2) . . ?
Cl4 C2 Cl6 112(3) . . ?
Cl5 C2 Cl6 134(5) . . ?
Cl4 C2 H2 96.6 . . ?
Cl5 C2 H2 96.6 . . ?
Cl6 C2 H2 96.6 . . ?
Cl8 C3 Cl7 113.2(16) . . ?
Cl8 C3 Cl9 111.6(15) . . ?
Cl7 C3 Cl9 111.5(12) . . ?
Cl8 C3 H3 106.7 . . ?
Cl7 C3 H3 106.7 . . ?
Cl9 C3 H3 106.7 . . ?
N2A Pd1 N1A 82.4(5) . . ?
N2A Pd1 Cl1A 176.3(4) . . ?
N1A Pd1 Cl1A 96.1(3) . . ?
N2A Pd1 Cl2A 92.6(4) . . ?
N1A Pd1 Cl2A 173.9(3) . . ?
Cl1A Pd1 Cl2A 89.13(15) . . ?
C61A N1A C1C 106.9(10) . . ?
C61A N1A C62A 114.6(10) . . ?
C1C N1A C62A 103.7(9) . . ?
C61A N1A Pd1 111.5(7) . . ?
C1C N1A Pd1 101.7(8) . . ?
C62A N1A Pd1 116.7(8) . . ?
C1D N1B C61B 107.6(11) . . ?
C1D N1B C62B 105.4(10) . . ?
C61B N1B C62B 116.6(10) . . ?
C1D N1B Pd2 99.3(8) . . ?
C61B N1B Pd2 110.1(8) . . ?
C62B N1B Pd2 115.9(9) . . ?
C2C C1C N1A 110.9(11) . . ?
C2C C1C H1C1 109.5 . . ?
N1A C1C H1C1 109.5 . . ?
C2C C1C H1C2 109.5 . . ?
N1A C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 108.0 . . ?
N2A C2C C3C 122.3(14) . . ?
N2A C2C C1C 115.2(12) . . ?
C3C C2C C1C 122.5(14) . . ?
C2C C3C C4C 117.7(15) . . ?
C2C C3C H3C 121.1 . . ?
C4C C3C H3C 121.1 . . ?
C5C C4C C3C 117.9(17) . . ?
C5C C4C H4C 121.1 . . ?
C3C C4C H4C 121.1 . . ?
C4C C5C C6C 121.5(17) . . ?
C4C C5C H5C 119.2 . . ?
C6C C5C H5C 119.2 . . ?
N2A C6C C5C 119.8(16) . . ?
N2A C6C H6C 120.1 . . ?
C5C C6C H6C 120.1 . . ?
C71A O21A C21A 112.7(16) . . ?
C22A O22A C72A 115.1(12) . . ?
C23A O23A C73A 114.2(17) . . ?
C24A O24A C74A 112.8(12) . . ?
C25A O25A C75A 115(3) . . ?
C76A O26A C26A 115(2) . . ?
C81A O31A C31A 114.7(12) . . ?
C32A O32A C82A 115.5(13) . . ?
C83A O33A C33A 113.4(16) . . ?
C84A O34A C34A 116.7(15) . . ?
C85A O35A C35A 115(2) . . ?
C86A O36A C36A 111.5(19) . . ?
C12A O41A C41A 113.2(10) . . ?
C13A O42A C42A 116.9(11) . . ?
C43A O43A C14A 117.0(11) . . ?
C15A O44A C44A 118.7(13) . . ?
C16A O45A C45A 119.2(12) . . ?
C11A O46A C46A 117.2(13) . . ?
C51A O51A C11A 115.6(10) . . ?
C12A O52A C52A 111.7(10) . . ?
C13A O53A C53A 113.2(11) . . ?
C14A O54A C54A 117.2(12) . . ?
C15A O55A C55A 118.8(15) . . ?
C56A O56A C16A 111.8(14) . . ?
C63A O63A C93A 111.9(15) . . ?
C64A O64A C94A 122(4) . . ?
C95A O65A C65A 116(2) . . ?
C96A O66A C66A 111.3(16) . . ?
O46A C11A O51A 110.1(12) . . ?
O46A C11A C21A 110.8(12) . . ?
O51A C11A C21A 107.9(11) . . ?
O46A C11A H11A 109.3 . . ?
O51A C11A H11A 109.3 . . ?
C21A C11A H11A 109.3 . . ?
O41A C12A O52A 113.0(10) . . ?
O41A C12A C22A 109.9(11) . . ?
O52A C12A C22A 107.3(11) . . ?
O41A C12A H12A 108.8 . . ?
O52A C12A H12A 108.8 . . ?
C22A C12A H12A 108.8 . . ?
O42A C13A O53A 110.1(11) . . ?
O42A C13A C23A 107.8(11) . . ?
O53A C13A C23A 110.6(11) . . ?
O42A C13A H13A 109.5 . . ?
O53A C13A H13A 109.5 . . ?
C23A C13A H13A 109.5 . . ?
O54A C14A O43A 112.6(12) . . ?
O54A C14A C24A 107.5(13) . . ?
O43A C14A C24A 107.1(12) . . ?
O54A C14A H14A 109.9 . . ?
O43A C14A H14A 109.9 . . ?
C24A C14A H14A 109.9 . . ?
O55A C15A O44A 110.1(18) . . ?
O55A C15A C25A 106.0(16) . . ?
O44A C15A C25A 111.8(18) . . ?
O55A C15A H15A 109.6 . . ?
O44A C15A H15A 109.6 . . ?
C25A C15A H15A 109.6 . . ?
O45A C16A O56A 110.3(14) . . ?
O45A C16A C26A 113.9(18) . . ?
O56A C16A C26A 104.0(15) . . ?
O45A C16A H16A 109.5 . . ?
O56A C16A H16A 109.5 . . ?
C26A C16A H16A 109.5 . . ?
O21A C21A C11A 111.8(12) . . ?
O21A C21A C31A 109.0(13) . . ?
C11A C21A C31A 107.1(13) . . ?
O21A C21A H21A 109.6 . . ?
C11A C21A H21A 109.6 . . ?
C31A C21A H21A 109.6 . . ?
O22A C22A C32A 107.0(11) . . ?
O22A C22A C12A 114.0(12) . . ?
C32A C22A C12A 113.4(12) . . ?
O22A C22A H22A 107.3 . . ?
C32A C22A H22A 107.3 . . ?
C12A C22A H22A 107.3 . . ?
O23A C23A C33A 108.4(13) . . ?
O23A C23A C13A 116.1(12) . . ?
C33A C23A C13A 109.8(12) . . ?
O23A C23A H23A 107.4 . . ?
C33A C23A H23A 107.4 . . ?
C13A C23A H23A 107.4 . . ?
O24A C24A C14A 113.9(13) . . ?
O24A C24A C34A 108.5(12) . . ?
C14A C24A C34A 109.0(12) . . ?
O24A C24A H24A 108.4 . . ?
C14A C24A H24A 108.4 . . ?
C34A C24A H24A 108.4 . . ?
O25A C25A C15A 112.1(17) . . ?
O25A C25A C35A 106(2) . . ?
C15A C25A C35A 111.2(16) . . ?
O25A C25A H25A 109.0 . . ?
C15A C25A H25A 109.0 . . ?
C35A C25A H25A 109.0 . . ?
O26A C26A C36A 108.2(18) . . ?
O26A C26A C16A 103.5(17) . . ?
C36A C26A C16A 111.0(16) . . ?
O26A C26A H26A 111.3 . . ?
C36A C26A H26A 111.3 . . ?
C16A C26A H26A 111.3 . . ?
O31A C31A C41A 109.0(12) . . ?
O31A C31A C21A 110.4(12) . . ?
C41A C31A C21A 113.6(12) . . ?
O31A C31A H31A 107.9 . . ?
C41A C31A H31A 107.9 . . ?
C21A C31A H31A 107.9 . . ?
O32A C32A C42A 109.8(11) . . ?
O32A C32A C22A 109.8(11) . . ?
C42A C32A C22A 111.9(11) . . ?
O32A C32A H32A 108.4 . . ?
C42A C32A H32A 108.4 . . ?
C22A C32A H32A 108.4 . . ?
O33A C33A C23A 110.6(12) . . ?
O33A C33A C43A 105.7(12) . . ?
C23A C33A C43A 112.4(12) . . ?
O33A C33A H33A 109.4 . . ?
C23A C33A H33A 109.4 . . ?
C43A C33A H33A 109.4 . . ?
O34A C34A C44A 110.6(14) . . ?
O34A C34A C24A 109.5(13) . . ?
C44A C34A C24A 110.8(14) . . ?
O34A C34A H34A 108.6 . . ?
C44A C34A H34A 108.6 . . ?
C24A C34A H34A 108.6 . . ?
O35A C35A C45A 111.3(18) . . ?
O35A C35A C25A 110.3(14) . . ?
C45A C35A C25A 109(2) . . ?
O35A C35A H35A 108.6 . . ?
C45A C35A H35A 108.6 . . ?
C25A C35A H35A 108.6 . . ?
O36A C36A C26A 110.0(18) . . ?
O36A C36A C46A 107.7(17) . . ?
C26A C36A C46A 110.5(17) . . ?
O36A C36A H36A 109.6 . . ?
C26A C36A H36A 109.6 . . ?
C46A C36A H36A 109.6 . . ?
O41A C41A C31A 103.4(11) . . ?
O41A C41A C51A 112.5(11) . . ?
C31A C41A C51A 115.1(11) . . ?
O41A C41A H41A 108.5 . . ?
C31A C41A H41A 108.5 . . ?
C51A C41A H41A 108.5 . . ?
O42A C42A C32A 106.3(11) . . ?
O42A C42A C52A 114.1(12) . . ?
C32A C42A C52A 107.3(11) . . ?
O42A C42A H42A 109.7 . . ?
C32A C42A H42A 109.7 . . ?
C52A C42A H42A 109.7 . . ?
O43A C43A C53A 108.9(11) . . ?
O43A C43A C33A 107.7(11) . . ?
C53A C43A C33A 110.0(12) . . ?
O43A C43A H43A 110.1 . . ?
C53A C43A H43A 110.1 . . ?
C33A C43A H43A 110.1 . . ?
O44A C44A C34A 108.0(13) . . ?
O44A C44A C54A 107.6(14) . . ?
C34A C44A C54A 112.6(14) . . ?
O44A C44A H44A 109.5 . . ?
C34A C44A H44A 109.5 . . ?
C54A C44A H44A 109.5 . . ?
O45A C45A C35A 107.7(16) . . ?
O45A C45A C55A 109.6(13) . . ?
C35A C45A C55A 114.9(15) . . ?
O45A C45A H45A 108.2 . . ?
C35A C45A H45A 108.1 . . ?
C55A C45A H45A 108.1 . . ?
O46A C46A C36A 109.7(16) . . ?
O46A C46A C56A 111.3(12) . . ?
C36A C46A C56A 111.0(15) . . ?
O46A C46A H46A 108.3 . . ?
C36A C46A H46A 108.3 . . ?
C56A C46A H46A 108.3 . . ?
O51A C51A C61A 103.1(10) . . ?
O51A C51A C41A 111.6(10) . . ?
C61A C51A C41A 113.4(11) . . ?
O51A C51A H51A 109.5 . . ?
C61A C51A H51A 109.5 . . ?
C41A C51A H51A 109.5 . . ?
O52A C52A C62A 107.3(11) . . ?
O52A C52A C42A 103.8(10) . . ?
C62A C52A C42A 117.8(12) . . ?
O52A C52A H52A 109.2 . . ?
C62A C52A H52A 109.2 . . ?
C42A C52A H52A 109.2 . . ?
O53A C53A C43A 111.9(12) . . ?
O53A C53A C63A 104.8(12) . . ?
C43A C53A C63A 114.4(13) . . ?
O53A C53A H53A 108.5 . . ?
C43A C53A H53A 108.5 . . ?
C63A C53A H53A 108.5 . . ?
O54A C54A C64A 107.9(16) . . ?
O54A C54A C44A 109.3(13) . . ?
C64A C54A C44A 112.0(17) . . ?
O54A C54A H54A 109.2 . . ?
C64A C54A H54A 109.2 . . ?
C44A C54A H54A 109.2 . . ?
O55A C55A C65A 110.0(15) . . ?
O55A C55A C45A 107.9(16) . . ?
C65A C55A C45A 114.2(15) . . ?
O55A C55A H55A 108.2 . . ?
C65A C55A H55A 108.2 . . ?
C45A C55A H55A 108.2 . . ?
O56A C56A C66A 107.3(14) . . ?
O56A C56A C46A 109.4(13) . . ?
C66A C56A C46A 110.8(14) . . ?
O56A C56A H56A 109.8 . . ?
C66A C56A H56A 109.8 . . ?
C46A C56A H56A 109.8 . . ?
N1A C61A C51A 115.7(10) . . ?
N1A C61A H61A 108.4 . . ?
C51A C61A H61A 108.4 . . ?
N1A C61A H61B 108.4 . . ?
C51A C61A H61B 108.4 . . ?
H61A C61A H61B 107.4 . . ?
C52A C62A N1A 113.2(11) . . ?
C52A C62A H62A 108.9 . . ?
N1A C62A H62A 108.9 . . ?
C52A C62A H62B 108.9 . . ?
N1A C62A H62B 108.9 . . ?
H62A C62A H62B 107.7 . . ?
O63A C63A C53A 110.8(13) . . ?
O63A C63A H63A 109.5 . . ?
C53A C63A H63A 109.5 . . ?
O63A C63A H63B 109.5 . . ?
C53A C63A H63B 109.5 . . ?
H63A C63A H63B 108.1 . . ?
O64A C64A C54A 113.7(19) . . ?
O64A C64A H64A 108.8 . . ?
C54A C64A H64A 108.8 . . ?
O64A C64A H64B 108.8 . . ?
C54A C64A H64B 108.8 . . ?
H64A C64A H64B 107.7 . . ?
O65A C65A C55A 110(2) . . ?
O65A C65A H65A 109.6 . . ?
C55A C65A H65A 109.6 . . ?
O65A C65A H65B 109.6 . . ?
C55A C65A H65B 109.6 . . ?
H65A C65A H65B 108.1 . . ?
O66A C66A C56A 109.9(14) . . ?
O66A C66A H66A 109.7 . . ?
C56A C66A H66A 109.7 . . ?
O66A C66A H66B 109.7 . . ?
C56A C66A H66B 109.7 . . ?
H66A C66A H66B 108.2 . . ?
O21A C71A H71A 109.5 . . ?
O21A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
O21A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
O22A C72A H72A 109.5 . . ?
O22A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
O22A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
O23A C73A H73A 109.5 . . ?
O23A C73A H73B 109.5 . . ?
H73A C73A H73B 109.5 . . ?
O23A C73A H73C 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
O24A C74A H74A 109.5 . . ?
O24A C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
O24A C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
O25A C75A H75A 109.5 . . ?
O25A C75A H75B 109.5 . . ?
H75A C75A H75B 109.5 . . ?
O25A C75A H75C 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
O26A C76A H76A 109.5 . . ?
O26A C76A H76B 109.5 . . ?
H76A C76A H76B 109.5 . . ?
O26A C76A H76C 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
O31A C81A H81A 109.5 . . ?
O31A C81A H81B 109.5 . . ?
H81A C81A H81B 109.5 . . ?
O31A C81A H81C 109.5 . . ?
H81A C81A H81C 109.5 . . ?
H81B C81A H81C 109.5 . . ?
O32A C82A H82A 109.5 . . ?
O32A C82A H82B 109.5 . . ?
H82A C82A H82B 109.5 . . ?
O32A C82A H82C 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
O33A C83A H83A 109.5 . . ?
O33A C83A H83B 109.5 . . ?
H83A C83A H83B 109.5 . . ?
O33A C83A H83C 109.5 . . ?
H83A C83A H83C 109.5 . . ?
H83B C83A H83C 109.5 . . ?
O34A C84A H84A 109.5 . . ?
O34A C84A H84B 109.5 . . ?
H84A C84A H84B 109.5 . . ?
O34A C84A H84C 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
O35A C85A H85A 109.5 . . ?
O35A C85A H85B 109.5 . . ?
H85A C85A H85B 109.5 . . ?
O35A C85A H85C 109.5 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 109.5 . . ?
O36A C86A H86A 109.5 . . ?
O36A C86A H86B 109.5 . . ?
H86A C86A H86B 109.5 . . ?
O36A C86A H86C 109.5 . . ?
H86A C86A H86C 109.5 . . ?
H86B C86A H86C 109.5 . . ?
O63A C93A H93A 109.5 . . ?
O63A C93A H93B 109.5 . . ?
H93A C93A H93B 109.5 . . ?
O63A C93A H93C 109.5 . . ?
H93A C93A H93C 109.5 . . ?
H93B C93A H93C 109.5 . . ?
O64A C94A H94A 109.5 . . ?
O64A C94A H94B 109.5 . . ?
H94A C94A H94B 109.5 . . ?
O64A C94A H94C 109.5 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
O65A C95A H95A 109.5 . . ?
O65A C95A H95B 109.5 . . ?
H95A C95A H95B 109.5 . . ?
O65A C95A H95C 109.5 . . ?
H95A C95A H95C 109.5 . . ?
H95B C95A H95C 109.5 . . ?
O66A C96A H96A 109.5 . . ?
O66A C96A H96B 109.5 . . ?
H96A C96A H96B 109.5 . . ?
O66A C96A H96C 109.5 . . ?
H96A C96A H96C 109.5 . . ?
H96B C96A H96C 109.5 . . ?
N2B Pd2 N1B 80.8(5) . . ?
N2B Pd2 Cl1B 176.9(4) . . ?
N1B Pd2 Cl1B 96.3(3) . . ?
N2B Pd2 Cl2B 93.3(4) . . ?
N1B Pd2 Cl2B 173.5(3) . . ?
Cl1B Pd2 Cl2B 89.56(14) . . ?
C6C N2A C2C 120.7(13) . . ?
C6C N2A Pd1 126.1(11) . . ?
C2C N2A Pd1 112.8(9) . . ?
C2D N2B C6D 121.7(14) . . ?
C2D N2B Pd2 113.8(10) . . ?
C6D N2B Pd2 124.1(12) . . ?
C2D C1D N1B 110.2(12) . . ?
C2D C1D H1D1 109.6 . . ?
N1B C1D H1D1 109.6 . . ?
C2D C1D H1D2 109.6 . . ?
N1B C1D H1D2 109.6 . . ?
H1D1 C1D H1D2 108.1 . . ?
N2B C2D C3D 119.7(15) . . ?
N2B C2D C1D 115.8(14) . . ?
C3D C2D C1D 124.5(16) . . ?
C4D C3D C2D 119.9(17) . . ?
C4D C3D H3D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C3D C4D C5D 120.4(16) . . ?
C3D C4D H4D 119.8 . . ?
C5D C4D H4D 119.8 . . ?
C4D C5D C6D 118.4(16) . . ?
C4D C5D H5D 120.8 . . ?
C6D C5D H5D 120.8 . . ?
N2B C6D C5D 119.6(17) . . ?
N2B C6D H6D 120.2 . . ?
C5D C6D H6D 120.2 . . ?
C21B O21B C71B 109(2) . . ?
C72B O22B C22B 111.8(14) . . ?
C23B O23B C73B 115(2) . . ?
C24B O24B C74B 122(3) . . ?
C25B O25B C75B 112.2(19) . . ?
C26B O26B C76B 113.5(13) . . ?
C81B O31B C31B 117.1(15) . . ?
C32B O32B C82B 115.0(13) . . ?
C83B O33B C33B 117.9(17) . . ?
C34B O34B C84B 111(2) . . ?
C85B O35B C35B 113.0(14) . . ?
C36B O36B C86B 112.7(11) . . ?
C12B O41B C41B 116.4(11) . . ?
C13B O42B C42B 117.9(12) . . ?
C14B O43B C43B 119.9(14) . . ?
C15B O44B C44B 118.5(13) . . ?
C16B O45B C45B 117.4(12) . . ?
C11B O46B C46B 116.7(11) . . ?
C11B O51B C51B 110.8(10) . . ?
C12B O52B C52B 110.1(10) . . ?
C13B O53B C53B 113.8(14) . . ?
C14B O54B C54B 112.4(16) . . ?
C55B O55B C15B 115.7(11) . . ?
C16B O56B C56B 114.8(11) . . ?
C63B O63B C93B 128(3) . . ?
C94B O64B C64B 111.3(18) . . ?
C95B O65B C65B 109.8(14) . . ?
C66B O66B C96B 112.2(19) . . ?
O46B C11B O51B 106.6(11) . . ?
O46B C11B C21B 114.7(13) . . ?
O51B C11B C21B 107.0(12) . . ?
O46B C11B H11B 109.5 . . ?
O51B C11B H11B 109.5 . . ?
C21B C11B H11B 109.5 . . ?
O41B C12B O52B 111.9(11) . . ?
O41B C12B C22B 110.7(13) . . ?
O52B C12B C22B 109.2(13) . . ?
O41B C12B H12B 108.3 . . ?
O52B C12B H12B 108.3 . . ?
C22B C12B H12B 108.3 . . ?
O53B C13B O42B 109.7(14) . . ?
O53B C13B C23B 110.9(17) . . ?
O42B C13B C23B 107.8(15) . . ?
O53B C13B H13B 109.4 . . ?
O42B C13B H13B 109.4 . . ?
C23B C13B H13B 109.4 . . ?
O54B C14B O43B 113.2(14) . . ?
O54B C14B C24B 107.4(17) . . ?
O43B C14B C24B 107.9(19) . . ?
O54B C14B H14B 109.4 . . ?
O43B C14B H14B 109.4 . . ?
C24B C14B H14B 109.4 . . ?
O44B C15B O55B 109.6(12) . . ?
O44B C15B C25B 108.8(14) . . ?
O55B C15B C25B 108.3(15) . . ?
O44B C15B H15B 110.0 . . ?
O55B C15B H15B 110.0 . . ?
C25B C15B H15B 110.0 . . ?
O56B C16B O45B 114.3(12) . . ?
O56B C16B C26B 108.1(13) . . ?
O45B C16B C26B 109.2(12) . . ?
O56B C16B H16B 108.4 . . ?
O45B C16B H16B 108.4 . . ?
C26B C16B H16B 108.4 . . ?
O21B C21B C11B 112.0(16) . . ?
O21B C21B C31B 106.2(14) . . ?
C11B C21B C31B 108.2(13) . . ?
O21B C21B H21B 110.1 . . ?
C11B C21B H21B 110.1 . . ?
C31B C21B H21B 110.1 . . ?
O22B C22B C12B 112.2(14) . . ?
O22B C22B C32B 107.5(13) . . ?
C12B C22B C32B 115.2(12) . . ?
O22B C22B H22B 107.2 . . ?
C12B C22B H22B 107.2 . . ?
C32B C22B H22B 107.2 . . ?
O23B C23B C13B 115.3(19) . . ?
O23B C23B C33B 111.1(19) . . ?
C13B C23B C33B 111.4(15) . . ?
O23B C23B H23B 106.1 . . ?
C13B C23B H23B 106.1 . . ?
C33B C23B H23B 106.1 . . ?
O24B C24B C34B 110(2) . . ?
O24B C24B C14B 111.3(18) . . ?
C34B C24B C14B 109.7(16) . . ?
O24B C24B H24B 108.5 . . ?
C34B C24B H24B 108.5 . . ?
C14B C24B H24B 108.5 . . ?
O25B C25B C15B 109.5(16) . . ?
O25B C25B C35B 110.5(14) . . ?
C15B C25B C35B 110.6(13) . . ?
O25B C25B H25B 108.7 . . ?
C15B C25B H25B 108.7 . . ?
C35B C25B H25B 108.7 . . ?
O26B C26B C16B 114.8(14) . . ?
O26B C26B C36B 108.4(12) . . ?
C16B C26B C36B 108.5(11) . . ?
O26B C26B H26B 108.3 . . ?
C16B C26B H26B 108.3 . . ?
C36B C26B H26B 108.3 . . ?
O31B C31B C21B 112.6(13) . . ?
O31B C31B C41B 106.6(12) . . ?
C21B C31B C41B 112.4(13) . . ?
O31B C31B H31B 108.4 . . ?
C21B C31B H31B 108.4 . . ?
C41B C31B H31B 108.4 . . ?
O32B C32B C42B 111.4(14) . . ?
O32B C32B C22B 108.8(13) . . ?
C42B C32B C22B 111.7(14) . . ?
O32B C32B H32B 108.3 . . ?
C42B C32B H32B 108.3 . . ?
C22B C32B H32B 108.3 . . ?
O33B C33B C43B 111.2(17) . . ?
O33B C33B C23B 107.9(16) . . ?
C43B C33B C23B 110.5(16) . . ?
O33B C33B H33B 109.1 . . ?
C43B C33B H33B 109.1 . . ?
C23B C33B H33B 109.1 . . ?
O34B C34B C24B 110.6(18) . . ?
O34B C34B C44B 107.8(17) . . ?
C24B C34B C44B 112(2) . . ?
O34B C34B H34B 108.8 . . ?
C24B C34B H34B 108.8 . . ?
C44B C34B H34B 108.8 . . ?
O35B C35B C25B 107.8(12) . . ?
O35B C35B C45B 107.7(15) . . ?
C25B C35B C45B 111.4(14) . . ?
O35B C35B H35B 110.0 . . ?
C25B C35B H35B 110.0 . . ?
C45B C35B H35B 110.0 . . ?
O36B C36B C46B 114.3(12) . . ?
O36B C36B C26B 114.7(11) . . ?
C46B C36B C26B 108.4(11) . . ?
O36B C36B H36B 106.3 . . ?
C46B C36B H36B 106.3 . . ?
C26B C36B H36B 106.3 . . ?
O41B C41B C31B 104.0(11) . . ?
O41B C41B C51B 109.0(11) . . ?
C31B C41B C51B 115.6(12) . . ?
O41B C41B H41B 109.3 . . ?
C31B C41B H41B 109.3 . . ?
C51B C41B H41B 109.3 . . ?
O42B C42B C32B 112.5(13) . . ?
O42B C42B C52B 113.3(12) . . ?
C32B C42B C52B 107.7(13) . . ?
O42B C42B H42B 107.7 . . ?
C32B C42B H42B 107.7 . . ?
C52B C42B H42B 107.7 . . ?
O43B C43B C33B 106.6(15) . . ?
O43B C43B C53B 106.2(15) . . ?
C33B C43B C53B 115.0(16) . . ?
O43B C43B H43B 109.6 . . ?
C33B C43B H43B 109.6 . . ?
C53B C43B H43B 109.6 . . ?
O44B C44B C34B 107.4(17) . . ?
O44B C44B C54B 107.9(13) . . ?
C34B C44B C54B 114.5(17) . . ?
O44B C44B H44B 109.0 . . ?
C34B C44B H44B 109.0 . . ?
C54B C44B H44B 109.0 . . ?
O45B C45B C35B 107.0(12) . . ?
O45B C45B C55B 108.8(12) . . ?
C35B C45B C55B 111.7(14) . . ?
O45B C45B H45B 109.8 . . ?
C35B C45B H45B 109.8 . . ?
C55B C45B H45B 109.8 . . ?
O46B C46B C36B 105.3(11) . . ?
O46B C46B C56B 109.2(11) . . ?
C36B C46B C56B 111.9(13) . . ?
O46B C46B H46B 110.1 . . ?
C36B C46B H46B 110.1 . . ?
C56B C46B H46B 110.1 . . ?
O51B C51B C61B 100.8(11) . . ?
O51B C51B C41B 109.9(11) . . ?
C61B C51B C41B 114.0(11) . . ?
O51B C51B H51B 110.6 . . ?
C61B C51B H51B 110.6 . . ?
C41B C51B H51B 110.6 . . ?
O52B C52B C62B 105.8(11) . . ?
O52B C52B C42B 103.7(10) . . ?
C62B C52B C42B 119.8(12) . . ?
O52B C52B H52B 109.0 . . ?
C62B C52B H52B 109.0 . . ?
C42B C52B H52B 109.0 . . ?
O53B C53B C63B 103.7(18) . . ?
O53B C53B C43B 111.2(16) . . ?
C63B C53B C43B 113.5(17) . . ?
O53B C53B H53B 109.4 . . ?
C63B C53B H53B 109.4 . . ?
C43B C53B H53B 109.4 . . ?
O54B C54B C44B 111.8(15) . . ?
O54B C54B C64B 102.3(15) . . ?
C44B C54B C64B 115.6(16) . . ?
O54B C54B H54B 108.9 . . ?
C44B C54B H54B 108.9 . . ?
C64B C54B H54B 108.9 . . ?
O55B C55B C65B 108.5(13) . . ?
O55B C55B C45B 109.5(12) . . ?
C65B C55B C45B 114.5(14) . . ?
O55B C55B H55B 108.1 . . ?
C65B C55B H55B 108.1 . . ?
C45B C55B H55B 108.1 . . ?
O56B C56B C66B 108.5(12) . . ?
O56B C56B C46B 108.9(11) . . ?
C66B C56B C46B 113.5(14) . . ?
O56B C56B H56B 108.6 . . ?
C66B C56B H56B 108.6 . . ?
C46B C56B H56B 108.6 . . ?
N1B C61B C51B 115.6(12) . . ?
N1B C61B H61C 108.4 . . ?
C51B C61B H61C 108.4 . . ?
N1B C61B H61D 108.4 . . ?
C51B C61B H61D 108.4 . . ?
H61C C61B H61D 107.4 . . ?
N1B C62B C52B 112.7(10) . . ?
N1B C62B H62C 109.1 . . ?
C52B C62B H62C 109.1 . . ?
N1B C62B H62D 109.1 . . ?
C52B C62B H62D 109.1 . . ?
H62C C62B H62D 107.8 . . ?
O63B C63B C53B 117(3) . . ?
O63B C63B H63C 108.0 . . ?
C53B C63B H63C 108.0 . . ?
O63B C63B H63D 108.0 . . ?
C53B C63B H63D 108.0 . . ?
H63C C63B H63D 107.2 . . ?
O64B C64B C54B 109.1(15) . . ?
O64B C64B H64C 109.9 . . ?
C54B C64B H64C 109.9 . . ?
O64B C64B H64D 109.9 . . ?
C54B C64B H64D 109.9 . . ?
H64C C64B H64D 108.3 . . ?
O65B C65B C55B 109.1(13) . . ?
O65B C65B H65C 109.9 . . ?
C55B C65B H65C 109.9 . . ?
O65B C65B H65D 109.9 . . ?
C55B C65B H65D 109.9 . . ?
H65C C65B H65D 108.3 . . ?
O66B C66B C56B 110.7(14) . . ?
O66B C66B H66C 109.5 . . ?
C56B C66B H66C 109.5 . . ?
O66B C66B H66D 109.5 . . ?
C56B C66B H66D 109.5 . . ?
H66C C66B H66D 108.1 . . ?
O21B C71B H71D 109.5 . . ?
O21B C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
O21B C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
O22B C72B H72D 109.5 . . ?
O22B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
O22B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
O23B C73B H73D 109.5 . . ?
O23B C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
O23B C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
O24B C74B H74D 109.5 . . ?
O24B C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
O24B C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
O25B C75B H75D 109.5 . . ?
O25B C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
O25B C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
O26B C76B H76D 109.5 . . ?
O26B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
O26B C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
O31B C81B H81D 109.5 . . ?
O31B C81B H81E 109.5 . . ?
H81D C81B H81E 109.5 . . ?
O31B C81B H81F 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
O32B C82B H82D 109.5 . . ?
O32B C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
O32B C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
O33B C83B H83D 109.5 . . ?
O33B C83B H83E 109.5 . . ?
H83D C83B H83E 109.5 . . ?
O33B C83B H83F 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
O34B C84B H84D 109.5 . . ?
O34B C84B H84E 109.5 . . ?
H84D C84B H84E 109.5 . . ?
O34B C84B H84F 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?
O35B C85B H85D 109.5 . . ?
O35B C85B H85E 109.5 . . ?
H85D C85B H85E 109.5 . . ?
O35B C85B H85F 109.5 . . ?
H85D C85B H85F 109.5 . . ?
H85E C85B H85F 109.5 . . ?
O36B C86B H86D 109.5 . . ?
O36B C86B H86E 109.5 . . ?
H86D C86B H86E 109.5 . . ?
O36B C86B H86F 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.5 . . ?
O63B C93B H93D 109.5 . . ?
O63B C93B H93E 109.5 . . ?
H93D C93B H93E 109.5 . . ?
O63B C93B H93F 109.5 . . ?
H93D C93B H93F 109.5 . . ?
H93E C93B H93F 109.5 . . ?
O64B C94B H94D 109.5 . . ?
O64B C94B H94E 109.5 . . ?
H94D C94B H94E 109.5 . . ?
O64B C94B H94F 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 109.5 . . ?
O65B C95B H95D 109.5 . . ?
O65B C95B H95E 109.5 . . ?
H95D C95B H95E 109.5 . . ?
O65B C95B H95F 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?
O66B C96B H96D 109.5 . . ?
O66B C96B H96E 109.5 . . ?
H96D C96B H96E 109.5 . . ?
O66B C96B H96F 109.5 . . ?
H96D C96B H96F 109.5 . . ?
H96E C96B H96F 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
C61A N1A C1C C2C 73.9(13) . . . . ?
C62A N1A C1C C2C -164.7(11) . . . . ?
Pd1 N1A C1C C2C -43.1(11) . . . . ?
N1A C1C C2C N2A 35.0(16) . . . . ?
N1A C1C C2C C3C -148.1(13) . . . . ?
N2A C2C C3C C4C -2(2) . . . . ?
C1C C2C C3C C4C -178.4(14) . . . . ?
C2C C3C C4C C5C 0(2) . . . . ?
C3C C4C C5C C6C 1(3) . . . . ?
C4C C5C C6C N2A 1(3) . . . . ?
C46A O46A C11A O51A 125.7(13) . . . . ?
C46A O46A C11A C21A -115.0(14) . . . . ?
C51A O51A C11A O46A 54.6(15) . . . . ?
C51A O51A C11A C21A -66.5(16) . . . . ?
C41A O41A C12A O52A 62.5(14) . . . . ?
C41A O41A C12A C22A -177.7(10) . . . . ?
C52A O52A C12A O41A 56.2(14) . . . . ?
C52A O52A C12A C22A -65.1(12) . . . . ?
C42A O42A C13A O53A 106.4(13) . . . . ?
C42A O42A C13A C23A -132.9(12) . . . . ?
C53A O53A C13A O42A 56.5(15) . . . . ?
C53A O53A C13A C23A -62.5(15) . . . . ?
C54A O54A C14A O43A 53.7(18) . . . . ?
C54A O54A C14A C24A -64.0(17) . . . . ?
C43A O43A C14A O54A 98.9(14) . . . . ?
C43A O43A C14A C24A -143.2(12) . . . . ?
C55A O55A C15A O44A 57(2) . . . . ?
C55A O55A C15A C25A -64.0(19) . . . . ?
C44A O44A C15A O55A 97.4(18) . . . . ?
C44A O44A C15A C25A -145.0(16) . . . . ?
C45A O45A C16A O56A 100.4(17) . . . . ?
C45A O45A C16A C26A -143.1(16) . . . . ?
C56A O56A C16A O45A 55.5(17) . . . . ?
C56A O56A C16A C26A -67.1(17) . . . . ?
C71A O21A C21A C11A 77(2) . . . . ?
C71A O21A C21A C31A -164.4(16) . . . . ?
O46A C11A C21A O21A 64.0(17) . . . . ?
O51A C11A C21A O21A -175.5(13) . . . . ?
O46A C11A C21A C31A -55.5(14) . . . . ?
O51A C11A C21A C31A 65.1(14) . . . . ?
C72A O22A C22A C32A -165.4(14) . . . . ?
C72A O22A C22A C12A 68.3(17) . . . . ?
O41A C12A C22A O22A 47.9(15) . . . . ?
O52A C12A C22A O22A 171.2(10) . . . . ?
O41A C12A C22A C32A -74.9(14) . . . . ?
O52A C12A C22A C32A 48.4(14) . . . . ?
C73A O23A C23A C33A -171.5(14) . . . . ?
C73A O23A C23A C13A 64.4(19) . . . . ?
O42A C13A C23A O23A 61.3(16) . . . . ?
O53A C13A C23A O23A -178.4(12) . . . . ?
O42A C13A C23A C33A -62.1(15) . . . . ?
O53A C13A C23A C33A 58.2(15) . . . . ?
C74A O24A C24A C14A 65.7(15) . . . . ?
C74A O24A C24A C34A -172.7(12) . . . . ?
O54A C14A C24A O24A -179.5(11) . . . . ?
O43A C14A C24A O24A 59.2(15) . . . . ?
O54A C14A C24A C34A 59.1(15) . . . . ?
O43A C14A C24A C34A -62.1(16) . . . . ?
C75A O25A C25A C15A 70(2) . . . . ?
C75A O25A C25A C35A -168.4(18) . . . . ?
O55A C15A C25A O25A 179.1(14) . . . . ?
O44A C15A C25A O25A 59(2) . . . . ?
O55A C15A C25A C35A 60(2) . . . . ?
O44A C15A C25A C35A -60(3) . . . . ?
C76A O26A C26A C36A -163(2) . . . . ?
C76A O26A C26A C16A 80(2) . . . . ?
O45A C16A C26A O26A 61.0(19) . . . . ?
O56A C16A C26A O26A -178.9(14) . . . . ?
O45A C16A C26A C36A -55(2) . . . . ?
O56A C16A C26A C36A 65(2) . . . . ?
C81A O31A C31A C41A 136.6(16) . . . . ?
C81A O31A C31A C21A -98.0(18) . . . . ?
O21A C21A C31A O31A 62.4(16) . . . . ?
C11A C21A C31A O31A -176.4(11) . . . . ?
O21A C21A C31A C41A -174.8(12) . . . . ?
C11A C21A C31A C41A -53.6(15) . . . . ?
C82A O32A C32A C42A 109.3(14) . . . . ?
C82A O32A C32A C22A -127.2(13) . . . . ?
O22A C22A C32A O32A 66.0(14) . . . . ?
C12A C22A C32A O32A -167.4(11) . . . . ?
O22A C22A C32A C42A -171.8(11) . . . . ?
C12A C22A C32A C42A -45.1(15) . . . . ?
C83A O33A C33A C23A -101.0(18) . . . . ?
C83A O33A C33A C43A 137.1(16) . . . . ?
O23A C23A C33A O33A 62.0(15) . . . . ?
C13A C23A C33A O33A -170.1(12) . . . . ?
O23A C23A C33A C43A 179.8(11) . . . . ?
C13A C23A C33A C43A -52.3(15) . . . . ?
C84A O34A C34A C44A 116.5(19) . . . . ?
C84A O34A C34A C24A -121.2(19) . . . . ?
O24A C24A C34A O34A 58.0(16) . . . . ?
C14A C24A C34A O34A -177.4(13) . . . . ?
O24A C24A C34A C44A -179.7(13) . . . . ?
C14A C24A C34A C44A -55.2(17) . . . . ?
C85A O35A C35A C45A 123(2) . . . . ?
C85A O35A C35A C25A -115(3) . . . . ?
O25A C25A C35A O35A 60(2) . . . . ?
C15A C25A C35A O35A -177(2) . . . . ?
O25A C25A C35A C45A -177.0(13) . . . . ?
C15A C25A C35A C45A -55(2) . . . . ?
C86A O36A C36A C26A -108(2) . . . . ?
C86A O36A C36A C46A 132(2) . . . . ?
O26A C26A C36A O36A 70(2) . . . . ?
C16A C26A C36A O36A -177.6(17) . . . . ?
O26A C26A C36A C46A -171.7(16) . . . . ?
C16A C26A C36A C46A -59(2) . . . . ?
C12A O41A C41A C31A 139.9(11) . . . . ?
C12A O41A C41A C51A -95.3(12) . . . . ?
O31A C31A C41A O41A -74.0(13) . . . . ?
C21A C31A C41A O41A 162.4(11) . . . . ?
O31A C31A C41A C51A 163.0(11) . . . . ?
C21A C31A C41A C51A 39.4(16) . . . . ?
C13A O42A C42A C32A 142.9(11) . . . . ?
C13A O42A C42A C52A -99.0(14) . . . . ?
O32A C32A C42A O42A -61.4(13) . . . . ?
C22A C32A C42A O42A 176.3(11) . . . . ?
O32A C32A C42A C52A 176.1(11) . . . . ?
C22A C32A C42A C52A 53.8(15) . . . . ?
C14A O43A C43A C53A -107.5(14) . . . . ?
C14A O43A C43A C33A 133.2(12) . . . . ?
O33A C33A C43A O43A -72.5(14) . . . . ?
C23A C33A C43A O43A 166.7(11) . . . . ?
O33A C33A C43A C53A 168.9(11) . . . . ?
C23A C33A C43A C53A 48.2(15) . . . . ?
C15A O44A C44A C34A 129.5(19) . . . . ?
C15A O44A C44A C54A -108.7(19) . . . . ?
O34A C34A C44A O44A -70.2(16) . . . . ?
C24A C34A C44A O44A 168.2(12) . . . . ?
O34A C34A C44A C54A 171.2(12) . . . . ?
C24A C34A C44A C54A 49.6(17) . . . . ?
C16A O45A C45A C35A 126.5(18) . . . . ?
C16A O45A C45A C55A -107.8(18) . . . . ?
O35A C35A C45A O45A -68.0(17) . . . . ?
C25A C35A C45A O45A 170.0(13) . . . . ?
O35A C35A C45A C55A 169.6(14) . . . . ?
C25A C35A C45A C55A 47.5(17) . . . . ?
C11A O46A C46A C36A 142.8(15) . . . . ?
C11A O46A C46A C56A -93.9(17) . . . . ?
O36A C36A C46A O46A -66(2) . . . . ?
C26A C36A C46A O46A 173.9(16) . . . . ?
O36A C36A C46A C56A 170.7(15) . . . . ?
C26A C36A C46A C56A 51(2) . . . . ?
C11A O51A C51A C61A 171.5(11) . . . . ?
C11A O51A C51A C41A 49.4(15) . . . . ?
O41A C41A C51A O51A -153.0(10) . . . . ?
C31A C41A C51A O51A -34.9(15) . . . . ?
O41A C41A C51A C61A 91.0(12) . . . . ?
C31A C41A C51A C61A -150.9(11) . . . . ?
C12A O52A C52A C62A -158.8(11) . . . . ?
C12A O52A C52A C42A 75.7(12) . . . . ?
O42A C42A C52A O52A 176.9(10) . . . . ?
C32A C42A C52A O52A -65.6(13) . . . . ?
O42A C42A C52A C62A 58.5(16) . . . . ?
C32A C42A C52A C62A 175.9(11) . . . . ?
C13A O53A C53A C43A 58.5(15) . . . . ?
C13A O53A C53A C63A -177.0(11) . . . . ?
O43A C43A C53A O53A -167.7(11) . . . . ?
C33A C43A C53A O53A -49.8(15) . . . . ?
O43A C43A C53A C63A 73.4(15) . . . . ?
C33A C43A C53A C63A -168.8(12) . . . . ?
C14A O54A C54A C64A 179.3(16) . . . . ?
C14A O54A C54A C44A 57.3(18) . . . . ?
O44A C44A C54A O54A -167.2(12) . . . . ?
C34A C44A C54A O54A -48.3(17) . . . . ?
O44A C44A C54A C64A 73.4(18) . . . . ?
C34A C44A C54A C64A -167.7(16) . . . . ?
C15A O55A C55A C65A -178.6(16) . . . . ?
C15A O55A C55A C45A 56.3(19) . . . . ?
O45A C45A C55A O55A -167.2(13) . . . . ?
C35A C45A C55A O55A -45.8(17) . . . . ?
O45A C45A C55A C65A 70.2(18) . . . . ?
C35A C45A C55A C65A -168.4(14) . . . . ?
C16A O56A C56A C66A -177.8(13) . . . . ?
C16A O56A C56A C46A 61.9(18) . . . . ?
O46A C46A C56A O56A -173.3(14) . . . . ?
C36A C46A C56A O56A -51(2) . . . . ?
O46A C46A C56A C66A 68.6(18) . . . . ?
C36A C46A C56A C66A -168.9(15) . . . . ?
C1C N1A C61A C51A -159.2(11) . . . . ?
C62A N1A C61A C51A 86.5(13) . . . . ?
Pd1 N1A C61A C51A -48.9(13) . . . . ?
O51A C51A C61A N1A 111.6(12) . . . . ?
C41A C51A C61A N1A -127.5(12) . . . . ?
O52A C52A C62A N1A 75.6(13) . . . . ?
C42A C52A C62A N1A -167.8(11) . . . . ?
C61A N1A C62A C52A -37.5(15) . . . . ?
C1C N1A C62A C52A -153.6(11) . . . . ?
Pd1 N1A C62A C52A 95.5(12) . . . . ?
C93A O63A C63A C53A 177.7(15) . . . . ?
O53A C53A C63A O63A -74.5(15) . . . . ?
C43A C53A C63A O63A 48.3(18) . . . . ?
C94A O64A C64A C54A 142(3) . . . . ?
O54A C54A C64A O64A -70(3) . . . . ?
C44A C54A C64A O64A 50(3) . . . . ?
C95A O65A C65A C55A 175.6(19) . . . . ?
O55A C55A C65A O65A -71.6(19) . . . . ?
C45A C55A C65A O65A 49.9(19) . . . . ?
C96A O66A C66A C56A 172.9(14) . . . . ?
O56A C56A C66A O66A -67.3(15) . . . . ?
C46A C56A C66A O66A 52.1(15) . . . . ?
C5C C6C N2A C2C -3(2) . . . . ?
C5C C6C N2A Pd1 -175.8(13) . . . . ?
C3C C2C N2A C6C 3(2) . . . . ?
C1C C2C N2A C6C -179.9(13) . . . . ?
C3C C2C N2A Pd1 177.2(11) . . . . ?
C1C C2C N2A Pd1 -5.9(14) . . . . ?
C61B N1B C1D C2D 68.6(15) . . . . ?
C62B N1B C1D C2D -166.3(12) . . . . ?
Pd2 N1B C1D C2D -46.0(13) . . . . ?
C6D N2B C2D C3D 3(2) . . . . ?
Pd2 N2B C2D C3D 175.8(11) . . . . ?
C6D N2B C2D C1D -176.7(14) . . . . ?
Pd2 N2B C2D C1D -3.6(16) . . . . ?
N1B C1D C2D N2B 36.5(18) . . . . ?
N1B C1D C2D C3D -142.9(14) . . . . ?
N2B C2D C3D C4D -5(2) . . . . ?
C1D C2D C3D C4D 174.0(16) . . . . ?
C2D C3D C4D C5D 6(3) . . . . ?
C3D C4D C5D C6D -5(3) . . . . ?
C2D N2B C6D C5D -1(2) . . . . ?
Pd2 N2B C6D C5D -173.5(13) . . . . ?
C4D C5D C6D N2B 2(3) . . . . ?
C46B O46B C11B O51B 133.4(11) . . . . ?
C46B O46B C11B C21B -108.4(14) . . . . ?
C51B O51B C11B O46B 50.8(14) . . . . ?
C51B O51B C11B C21B -72.4(14) . . . . ?
C41B O41B C12B O52B 61.4(17) . . . . ?
C41B O41B C12B C22B -176.5(11) . . . . ?
C52B O52B C12B O41B 58.9(16) . . . . ?
C52B O52B C12B C22B -63.9(14) . . . . ?
C53B O53B C13B O42B 59.3(17) . . . . ?
C53B O53B C13B C23B -59.8(18) . . . . ?
C42B O42B C13B O53B 104.3(16) . . . . ?
C42B O42B C13B C23B -134.8(16) . . . . ?
C54B O54B C14B O43B 54(2) . . . . ?
C54B O54B C14B C24B -64.8(19) . . . . ?
C43B O43B C14B O54B 109.7(19) . . . . ?
C43B O43B C14B C24B -131.7(17) . . . . ?
C44B O44B C15B O55B 93.6(16) . . . . ?
C44B O44B C15B C25B -148.1(15) . . . . ?
C55B O55B C15B O44B 56.9(16) . . . . ?
C55B O55B C15B C25B -61.6(15) . . . . ?
C56B O56B C16B O45B 56.8(17) . . . . ?
C56B O56B C16B C26B -64.9(15) . . . . ?
C45B O45B C16B O56B 98.8(15) . . . . ?
C45B O45B C16B C26B -140.1(13) . . . . ?
C71B O21B C21B C11B 96(2) . . . . ?
C71B O21B C21B C31B -146(2) . . . . ?
O46B C11B C21B O21B 67.4(17) . . . . ?
O51B C11B C21B O21B -174.6(12) . . . . ?
O46B C11B C21B C31B -49.3(17) . . . . ?
O51B C11B C21B C31B 68.7(15) . . . . ?
C72B O22B C22B C12B 71.1(17) . . . . ?
C72B O22B C22B C32B -161.3(14) . . . . ?
O41B C12B C22B O22B 47.5(16) . . . . ?
O52B C12B C22B O22B 171.1(12) . . . . ?
O41B C12B C22B C32B -76.0(16) . . . . ?
O52B C12B C22B C32B 47.6(17) . . . . ?
C73B O23B C23B C13B 67(3) . . . . ?
C73B O23B C23B C33B -165(2) . . . . ?
O53B C13B C23B O23B -175.9(16) . . . . ?
O42B C13B C23B O23B 64(2) . . . . ?
O53B C13B C23B C33B 56(2) . . . . ?
O42B C13B C23B C33B -64(2) . . . . ?
C74B O24B C24B C34B 179(3) . . . . ?
C74B O24B C24B C14B 57(3) . . . . ?
O54B C14B C24B O24B -174.7(18) . . . . ?
O43B C14B C24B O24B 63(2) . . . . ?
O54B C14B C24B C34B 63(2) . . . . ?
O43B C14B C24B C34B -59(2) . . . . ?
C75B O25B C25B C15B 140.9(17) . . . . ?
C75B O25B C25B C35B -97.1(18) . . . . ?
O44B C15B C25B O25B 60.4(16) . . . . ?
O55B C15B C25B O25B 179.4(12) . . . . ?
O44B C15B C25B C35B -62(2) . . . . ?
O55B C15B C25B C35B 57.4(18) . . . . ?
C76B O26B C26B C16B 69(2) . . . . ?
C76B O26B C26B C36B -169.1(17) . . . . ?
O56B C16B C26B O26B -177.9(11) . . . . ?
O45B C16B C26B O26B 57.3(16) . . . . ?
O56B C16B C26B C36B 60.6(14) . . . . ?
O45B C16B C26B C36B -64.3(15) . . . . ?
C81B O31B C31B C21B -105(2) . . . . ?
C81B O31B C31B C41B 131.5(19) . . . . ?
O21B C21B C31B O31B 66.7(18) . . . . ?
C11B C21B C31B O31B -172.9(12) . . . . ?
O21B C21B C31B C41B -172.8(13) . . . . ?
C11B C21B C31B C41B -52.5(17) . . . . ?
C82B O32B C32B C42B 116.7(18) . . . . ?
C82B O32B C32B C22B -119.7(18) . . . . ?
O22B C22B C32B O32B 66.3(15) . . . . ?
C12B C22B C32B O32B -167.8(12) . . . . ?
O22B C22B C32B C42B -170.3(12) . . . . ?
C12B C22B C32B C42B -44.4(17) . . . . ?
C83B O33B C33B C43B 123(2) . . . . ?
C83B O33B C33B C23B -115(2) . . . . ?
O23B C23B C33B O33B 59(2) . . . . ?
C13B C23B C33B O33B -171.2(17) . . . . ?
O23B C23B C33B C43B -179.6(15) . . . . ?
C13B C23B C33B C43B -49(2) . . . . ?
C84B O34B C34B C24B -99(3) . . . . ?
C84B O34B C34B C44B 139(3) . . . . ?
O24B C24B C34B O34B 65(3) . . . . ?
C14B C24B C34B O34B -172(2) . . . . ?
O24B C24B C34B C44B -175.1(16) . . . . ?
C14B C24B C34B C44B -52(3) . . . . ?
C85B O35B C35B C25B -121.3(16) . . . . ?
C85B O35B C35B C45B 118.4(15) . . . . ?
O25B C25B C35B O35B 66.2(18) . . . . ?
C15B C25B C35B O35B -172.4(15) . . . . ?
O25B C25B C35B C45B -175.8(14) . . . . ?
C15B C25B C35B C45B -54(2) . . . . ?
C86B O36B C36B C46B -77.5(15) . . . . ?
C86B O36B C36B C26B 48.5(17) . . . . ?
O26B C26B C36B O36B 49.8(16) . . . . ?
C16B C26B C36B O36B 175.2(11) . . . . ?
O26B C26B C36B C46B 178.8(12) . . . . ?
C16B C26B C36B C46B -55.8(15) . . . . ?
C12B O41B C41B C31B 141.4(12) . . . . ?
C12B O41B C41B C51B -94.7(13) . . . . ?
O31B C31B C41B O41B -78.3(13) . . . . ?
C21B C31B C41B O41B 157.9(13) . . . . ?
O31B C31B C41B C51B 162.3(12) . . . . ?
C21B C31B C41B C51B 38.5(18) . . . . ?
C13B O42B C42B C32B 131.1(15) . . . . ?
C13B O42B C42B C52B -106.3(15) . . . . ?
O32B C32B C42B O42B -60.0(16) . . . . ?
C22B C32B C42B O42B 178.1(11) . . . . ?
O32B C32B C42B C52B 174.4(12) . . . . ?
C22B C32B C42B C52B 52.5(15) . . . . ?
C14B O43B C43B C33B 139.5(17) . . . . ?
C14B O43B C43B C53B -97.5(19) . . . . ?
O33B C33B C43B O43B -76.5(18) . . . . ?
C23B C33B C43B O43B 163.7(14) . . . . ?
O33B C33B C43B C53B 166.1(15) . . . . ?
C23B C33B C43B C53B 46(2) . . . . ?
C15B O44B C44B C34B 116.0(17) . . . . ?
C15B O44B C44B C54B -120.1(17) . . . . ?
O34B C34B C44B O44B -74(2) . . . . ?
C24B C34B C44B O44B 164.2(16) . . . . ?
O34B C34B C44B C54B 166.3(19) . . . . ?
C24B C34B C44B C54B 44(2) . . . . ?
C16B O45B C45B C35B 137.1(13) . . . . ?
C16B O45B C45B C55B -102.0(14) . . . . ?
O35B C35B C45B O45B -72.3(14) . . . . ?
C25B C35B C45B O45B 169.7(12) . . . . ?
O35B C35B C45B C55B 168.7(11) . . . . ?
C25B C35B C45B C55B 50.7(16) . . . . ?
C11B O46B C46B C36B 142.1(12) . . . . ?
C11B O46B C46B C56B -97.5(14) . . . . ?
O36B C36B C46B O46B -58.7(13) . . . . ?
C26B C36B C46B O46B 172.1(11) . . . . ?
O36B C36B C46B C56B -177.2(10) . . . . ?
C26B C36B C46B C56B 53.6(14) . . . . ?
C11B O51B C51B C61B 175.8(11) . . . . ?
C11B O51B C51B C41B 55.1(14) . . . . ?
O41B C41B C51B O51B -155.6(10) . . . . ?
C31B C41B C51B O51B -39.0(17) . . . . ?
O41B C41B C51B C61B 92.1(14) . . . . ?
C31B C41B C51B C61B -151.3(13) . . . . ?
C12B O52B C52B C62B -160.1(11) . . . . ?
C12B O52B C52B C42B 73.1(13) . . . . ?
O42B C42B C52B O52B 168.9(11) . . . . ?
C32B C42B C52B O52B -65.9(13) . . . . ?
O42B C42B C52B C62B 51.5(17) . . . . ?
C32B C42B C52B C62B 176.6(13) . . . . ?
C13B O53B C53B C63B 177.2(15) . . . . ?
C13B O53B C53B C43B 54.8(18) . . . . ?
O43B C43B C53B O53B -166.1(14) . . . . ?
C33B C43B C53B O53B -48(2) . . . . ?
O43B C43B C53B C63B 77(2) . . . . ?
C33B C43B C53B C63B -165(2) . . . . ?
C14B O54B C54B C44B 57(2) . . . . ?
C14B O54B C54B C64B -179.0(14) . . . . ?
O44B C44B C54B O54B -163.6(14) . . . . ?
C34B C44B C54B O54B -44(2) . . . . ?
O44B C44B C54B C64B 79.9(19) . . . . ?
C34B C44B C54B C64B -160.6(16) . . . . ?
C15B O55B C55B C65B -176.7(12) . . . . ?
C15B O55B C55B C45B 57.9(16) . . . . ?
O45B C45B C55B O55B -168.4(11) . . . . ?
C35B C45B C55B O55B -50.5(16) . . . . ?
O45B C45B C55B C65B 69.7(16) . . . . ?
C35B C45B C55B C65B -172.4(12) . . . . ?
C16B O56B C56B C66B -175.0(13) . . . . ?
C16B O56B C56B C46B 61.0(16) . . . . ?
O46B C46B C56B O56B -170.0(11) . . . . ?
C36B C46B C56B O56B -53.8(14) . . . . ?
O46B C46B C56B C66B 69.1(16) . . . . ?
C36B C46B C56B C66B -174.7(12) . . . . ?
C1D N1B C61B C51B -157.4(11) . . . . ?
C62B N1B C61B C51B 84.5(14) . . . . ?
Pd2 N1B C61B C51B -50.1(13) . . . . ?
O51B C51B C61B N1B 113.7(12) . . . . ?
C41B C51B C61B N1B -128.6(12) . . . . ?
C1D N1B C62B C52B -156.8(12) . . . . ?
C61B N1B C62B C52B -37.6(16) . . . . ?
Pd2 N1B C62B C52B 94.5(12) . . . . ?
O52B C52B C62B N1B 76.4(13) . . . . ?
C42B C52B C62B N1B -167.3(11) . . . . ?
C93B O63B C63B C53B 174(5) . . . . ?
O53B C53B C63B O63B -79(3) . . . . ?
C43B C53B C63B O63B 42(4) . . . . ?
C94B O64B C64B C54B -179(3) . . . . ?
O54B C54B C64B O64B -70.1(18) . . . . ?
C44B C54B C64B O64B 52(2) . . . . ?
C95B O65B C65B C55B -170.3(14) . . . . ?
O55B C55B C65B O65B -77.2(15) . . . . ?
C45B C55B C65B O65B 45.3(18) . . . . ?
C96B O66B C66B C56B 172(2) . . . . ?
O56B C56B C66B O66B -69.2(18) . . . . ?
C46B C56B C66B O66B 51.9(19) . . . . ?

_refine_diff_density_max         2.960
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.262

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_dazk170221
_database_code_depnum_ccdc_archive 'CCDC 1546409'
_audit_update_record             
;
2017-04-26 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H112 Cl2 N2 O33 Pd, 2(C H2 Cl2)'
_chemical_formula_sum            'C69 H116 Cl6 N2 O33 Pd'
_chemical_formula_weight         1820.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

_cell_length_a                   28.2881(8)
_cell_length_b                   29.3527(8)
_cell_length_c                   10.8184(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8982.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      57.05

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             3824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.976
_shelx_estimated_absorpt_T_min   0.475
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5632
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_source                   'Cu-ImuS microfocus tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68400
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.169
_diffrn_reflns_theta_max         66.918
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             15613
_reflns_number_gt                11401
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_max     0.960
_reflns_Friedel_fraction_full    0.943

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0475P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3870 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.018(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15613
_refine_ls_number_parameters     1045
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1365
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.049
_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
C11 C 0.0468(3) 0.3931(3) -0.0926(9) 0.060(2) Uani 1 1 d . . . . .
H11 H 0.0193 0.3856 -0.0382 0.072 Uiso 1 1 calc R U . . .
C12 C 0.1753(3) 0.5068(3) -0.2618(7) 0.051(2) Uani 1 1 d . . . . .
H12 H 0.1529 0.5331 -0.2555 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3513(3) 0.4559(3) -0.1778(8) 0.057(2) Uani 1 1 d . . . . .
H13 H 0.3516 0.4893 -0.1595 0.068 Uiso 1 1 calc R U . . .
C14 C 0.4261(3) 0.2909(3) -0.1436(6) 0.0426(18) Uani 1 1 d . . . . .
H14 H 0.4558 0.3093 -0.1468 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3538(3) 0.1342(2) 0.0121(7) 0.052(2) Uani 1 1 d . . . . .
H15 H 0.3877 0.1304 0.0354 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1711(4) 0.0963(3) 0.0513(10) 0.071(3) Uani 1 1 d . . . . .
H16 H 0.1828 0.0682 0.0938 0.085 Uiso 1 1 calc R U . . .
C17 C 0.0376(3) 0.2168(3) -0.0485(8) 0.054(2) Uani 1 1 d . . . . .
H17 H 0.0172 0.1910 -0.0200 0.064 Uiso 1 1 calc R U . . .
C21 C 0.0304(3) 0.4248(3) -0.1936(10) 0.071(3) Uani 1 1 d . . . . .
H21 H 0.0163 0.4525 -0.1549 0.085 Uiso 1 1 calc R U . . .
C22 C 0.2092(3) 0.5147(2) -0.3688(7) 0.052(2) Uani 1 1 d . . . . .
H22 H 0.2214 0.5465 -0.3597 0.062 Uiso 1 1 calc R U . . .
C23 C 0.3957(4) 0.4443(3) -0.2465(9) 0.068(3) Uani 1 1 d . . . . .
H23 H 0.4238 0.4536 -0.1965 0.082 Uiso 1 1 calc R U . . .
C24 C 0.4316(3) 0.2505(3) -0.2306(7) 0.0455(18) Uani 1 1 d . . . . .
H24 H 0.4626 0.2357 -0.2120 0.055 Uiso 1 1 calc R U . . .
C25 C 0.3366(3) 0.0912(3) -0.0539(8) 0.054(2) Uani 1 1 d . . . . .
H25 H 0.3401 0.0650 0.0043 0.065 Uiso 1 1 calc R U . . .
C26 C 0.1329(4) 0.0828(3) -0.0445(11) 0.082(3) Uani 1 1 d D . . . .
H26 H 0.1064 0.0669 -0.0011 0.099 Uiso 1 1 calc R U . A 1
C27 C 0.0164(3) 0.2355(3) -0.1669(7) 0.054(2) Uani 1 1 d . . . . .
H27 H -0.0172 0.2442 -0.1495 0.065 Uiso 1 1 calc R U . . .
C31 C 0.0723(3) 0.4391(3) -0.2725(9) 0.061(2) Uani 1 1 d . . . . .
H31 H 0.0844 0.4123 -0.3200 0.073 Uiso 1 1 calc R U . . .
C32 C 0.2522(3) 0.4836(3) -0.3688(7) 0.052(2) Uani 1 1 d . . . . .
H32 H 0.2428 0.4530 -0.4012 0.063 Uiso 1 1 calc R U . . .
C33 C 0.3979(3) 0.3927(3) -0.2729(8) 0.059(2) Uani 1 1 d . . . . .
H33 H 0.3720 0.3838 -0.3309 0.070 Uiso 1 1 calc R U . . .
C34 C 0.3938(3) 0.2151(3) -0.2148(7) 0.050(2) Uani 1 1 d . . . . .
H34 H 0.3630 0.2271 -0.2464 0.060 Uiso 1 1 calc R U . . .
C35 C 0.2835(3) 0.0960(2) -0.0858(7) 0.049(2) Uani 1 1 d . . . . .
H35 H 0.2796 0.1214 -0.1465 0.059 Uiso 1 1 calc R U . . .
C36 C 0.1141(4) 0.1247(3) -0.1071(10) 0.068(3) Uani 1 1 d . . . . .
H36 H 0.1395 0.1397 -0.1569 0.081 Uiso 1 1 calc R U . . .
C37 C 0.0425(3) 0.2782(3) -0.2084(7) 0.053(2) Uani 1 1 d . . . . .
H37 H 0.0760 0.2705 -0.2288 0.063 Uiso 1 1 calc R U . . .
C41 C 0.1123(3) 0.4593(3) -0.1941(8) 0.052(2) Uani 1 1 d . . . . .
H41 H 0.1020 0.4894 -0.1605 0.062 Uiso 1 1 calc R U . . .
C42 C 0.2726(3) 0.4780(3) -0.2393(7) 0.050(2) Uani 1 1 d . . . . .
H42 H 0.2852 0.5080 -0.2105 0.060 Uiso 1 1 calc R U . . .
C43 C 0.3931(3) 0.3671(3) -0.1538(8) 0.052(2) Uani 1 1 d . . . . .
H43 H 0.4226 0.3715 -0.1042 0.063 Uiso 1 1 calc R U . . .
C44 C 0.3890(3) 0.2019(3) -0.0793(7) 0.0457(19) Uani 1 1 d . . . . .
H44 H 0.4185 0.1871 -0.0487 0.055 Uiso 1 1 calc R U . . .
C45 C 0.2554(3) 0.1071(2) 0.0288(8) 0.054(2) Uani 1 1 d . . . . .
H45 H 0.2549 0.0801 0.0851 0.065 Uiso 1 1 calc R U . . .
C46 C 0.0956(3) 0.1570(3) -0.0086(8) 0.059(2) Uani 1 1 d . . . . .
H46 H 0.0669 0.1436 0.0308 0.070 Uiso 1 1 calc R U . . .
C47 C 0.0410(3) 0.3122(3) -0.1031(7) 0.0461(19) Uani 1 1 d . . . . .
H47 H 0.0074 0.3199 -0.0839 0.055 Uiso 1 1 calc R U . . .
C51 C 0.1252(3) 0.4274(3) -0.0860(7) 0.048(2) Uani 1 1 d . . . . .
H51 H 0.1401 0.3990 -0.1185 0.057 Uiso 1 1 calc R U . . .
C52 C 0.2323(3) 0.4635(2) -0.1547(7) 0.0439(19) Uani 1 1 d . . . . .
H52 H 0.2154 0.4370 -0.1925 0.053 Uiso 1 1 calc R U . . .
C53 C 0.3511(3) 0.3828(3) -0.0774(7) 0.0473(19) Uani 1 1 d . . . . .
H53 H 0.3208 0.3730 -0.1169 0.057 Uiso 1 1 calc R U . . .
C54 C 0.3790(3) 0.2459(2) -0.0073(6) 0.0445(19) Uani 1 1 d . . . . .
H54 H 0.3503 0.2613 -0.0417 0.053 Uiso 1 1 calc R U . . .
C55 C 0.2773(3) 0.1480(3) 0.0961(7) 0.052(2) Uani 1 1 d . . . . .
H55 H 0.2746 0.1752 0.0410 0.062 Uiso 1 1 calc R U . . .
C56 C 0.1322(3) 0.1675(3) 0.0903(8) 0.057(2) Uani 1 1 d . . . . .
H56 H 0.1588 0.1845 0.0508 0.069 Uiso 1 1 calc R U . . .
C57 C 0.0641(3) 0.2903(3) 0.0116(7) 0.0473(19) Uani 1 1 d . . . . .
H57 H 0.0971 0.2809 -0.0099 0.057 Uiso 1 1 calc R U . . .
C61 C 0.1551(3) 0.4466(3) 0.0233(7) 0.0490(19) Uani 1 1 d . . . . .
H61A H 0.1576 0.4800 0.0119 0.059 Uiso 1 1 calc R U . . .
H61B H 0.1370 0.4414 0.1002 0.059 Uiso 1 1 calc R U . . .
C62 C 0.2436(3) 0.4528(2) -0.0223(7) 0.0441(18) Uani 1 1 d . . . . .
H62A H 0.2724 0.4337 -0.0193 0.053 Uiso 1 1 calc R U . . .
H62B H 0.2507 0.4817 0.0216 0.053 Uiso 1 1 calc R U . . .
C63 C 0.3542(4) 0.3652(3) 0.0541(8) 0.071(3) Uani 1 1 d . . . . .
H63A H 0.3540 0.3315 0.0535 0.085 Uiso 1 1 calc R U . . .
H63B H 0.3842 0.3755 0.0921 0.085 Uiso 1 1 calc R U . . .
C64 C 0.3726(3) 0.2378(3) 0.1309(7) 0.050(2) Uani 1 1 d . . . . .
H64A H 0.3722 0.2674 0.1749 0.060 Uiso 1 1 calc R U . . .
H64B H 0.3420 0.2224 0.1459 0.060 Uiso 1 1 calc R U . . .
C65 C 0.2543(4) 0.1596(3) 0.2203(8) 0.062(2) Uani 1 1 d . . . . .
H65A H 0.2732 0.1831 0.2636 0.075 Uiso 1 1 calc R U . . .
H65B H 0.2222 0.1720 0.2064 0.075 Uiso 1 1 calc R U . . .
C66 C 0.1143(4) 0.1952(4) 0.1978(9) 0.087(3) Uani 1 1 d D U . . .
H66A H 0.1383 0.1948 0.2644 0.105 Uiso 0.55 1 calc R U P B 1
H66B H 0.1102 0.2272 0.1709 0.105 Uiso 0.55 1 calc R U P B 1
H66C H 0.1398 0.2001 0.2592 0.105 Uiso 0.45 1 calc R U P C 2
H66D H 0.1027 0.2252 0.1692 0.105 Uiso 0.45 1 calc R U P C 2
C67 C 0.0657(3) 0.3202(3) 0.1243(8) 0.056(2) Uani 1 1 d D . . . .
H67A H 0.0778 0.3026 0.1955 0.067 Uiso 1 1 calc R U . . .
H67B H 0.0875 0.3461 0.1095 0.067 Uiso 1 1 calc R U . . .
C71 C -0.0488(4) 0.4119(5) -0.2440(14) 0.113(5) Uani 1 1 d . . . . .
H71A H -0.0623 0.3846 -0.2054 0.170 Uiso 1 1 calc R U . . .
H71B H -0.0662 0.4188 -0.3202 0.170 Uiso 1 1 calc R U . . .
H71C H -0.0514 0.4377 -0.1868 0.170 Uiso 1 1 calc R U . . .
C72 C 0.1535(4) 0.5477(3) -0.5072(9) 0.074(3) Uani 1 1 d . . . . .
H72A H 0.1236 0.5396 -0.4671 0.111 Uiso 1 1 calc R U . . .
H72B H 0.1483 0.5515 -0.5962 0.111 Uiso 1 1 calc R U . . .
H72C H 0.1654 0.5763 -0.4722 0.111 Uiso 1 1 calc R U . . .
C73 C 0.4066(6) 0.5153(4) -0.3565(15) 0.137(6) Uani 1 1 d . . . . .
H73A H 0.3791 0.5304 -0.3200 0.206 Uiso 1 1 calc R U . . .
H73B H 0.4126 0.5277 -0.4391 0.206 Uiso 1 1 calc R U . . .
H73C H 0.4344 0.5204 -0.3041 0.206 Uiso 1 1 calc R U . . .
C74 C 0.4745(5) 0.2554(5) -0.4160(12) 0.131(6) Uani 1 1 d . . . . .
H74A H 0.5016 0.2671 -0.3690 0.196 Uiso 1 1 calc R U . . .
H74B H 0.4741 0.2694 -0.4983 0.196 Uiso 1 1 calc R U . . .
H74C H 0.4772 0.2223 -0.4243 0.196 Uiso 1 1 calc R U . . .
C75 C 0.4090(4) 0.0687(3) -0.1448(10) 0.076(3) Uani 1 1 d . . . . .
H75A H 0.4273 0.0959 -0.1234 0.114 Uiso 1 1 calc R U . . .
H75B H 0.4216 0.0553 -0.2209 0.114 Uiso 1 1 calc R U . . .
H75C H 0.4112 0.0465 -0.0775 0.114 Uiso 1 1 calc R U . . .
C76 C 0.1464(13) 0.0092(9) -0.128(5) 0.083(10) Uani 0.55 1 d D . P D 1
H76A H 0.1713 0.0022 -0.0674 0.125 Uiso 0.55 1 calc R U P D 1
H76B H 0.1525 -0.0074 -0.2045 0.125 Uiso 0.55 1 calc R U P D 1
H76C H 0.1157 0.0001 -0.0942 0.125 Uiso 0.55 1 calc R U P D 1
C76B C 0.1269(16) 0.0114(12) -0.145(6) 0.083(10) Uani 0.45 1 d D . P E 2
H76D H 0.1103 -0.0017 -0.0735 0.125 Uiso 0.45 1 calc R U P E 2
H76E H 0.1448 -0.0126 -0.1870 0.125 Uiso 0.45 1 calc R U P E 2
H76F H 0.1038 0.0246 -0.2020 0.125 Uiso 0.45 1 calc R U P E 2
C77 C -0.0216(4) 0.1717(4) -0.2526(11) 0.093(4) Uani 1 1 d . . . . .
H77A H -0.0135 0.1490 -0.1897 0.139 Uiso 1 1 calc R U . . .
H77B H -0.0271 0.1565 -0.3319 0.139 Uiso 1 1 calc R U . . .
H77C H -0.0502 0.1880 -0.2275 0.139 Uiso 1 1 calc R U . . .
C81 C 0.0548(5) 0.4598(5) -0.4819(10) 0.105(4) Uani 1 1 d . . . . .
H81A H 0.0839 0.4438 -0.5053 0.158 Uiso 1 1 calc R U . . .
H81B H 0.0502 0.4862 -0.5360 0.158 Uiso 1 1 calc R U . . .
H81C H 0.0278 0.4390 -0.4903 0.158 Uiso 1 1 calc R U . . .
C82 C 0.3066(4) 0.4730(4) -0.5375(9) 0.083(3) Uani 1 1 d . . . . .
H82A H 0.3211 0.4472 -0.4942 0.125 Uiso 1 1 calc R U . . .
H82B H 0.3308 0.4891 -0.5854 0.125 Uiso 1 1 calc R U . . .
H82C H 0.2819 0.4618 -0.5933 0.125 Uiso 1 1 calc R U . . .
C83 C 0.4408(5) 0.3741(5) -0.4519(11) 0.113(4) Uani 1 1 d . . . . .
H83A H 0.4155 0.3525 -0.4712 0.169 Uiso 1 1 calc R U . . .
H83B H 0.4712 0.3617 -0.4794 0.169 Uiso 1 1 calc R U . . .
H83C H 0.4348 0.4030 -0.4945 0.169 Uiso 1 1 calc R U . . .
C84 C 0.3747(5) 0.1617(3) -0.3750(9) 0.085(3) Uani 1 1 d . . . . .
H84A H 0.3469 0.1483 -0.3350 0.128 Uiso 1 1 calc R U . . .
H84B H 0.3896 0.1390 -0.4288 0.128 Uiso 1 1 calc R U . . .
H84C H 0.3650 0.1880 -0.4245 0.128 Uiso 1 1 calc R U . . .
C85 C 0.2502(4) 0.0616(3) -0.2649(8) 0.067(3) Uani 1 1 d . . . . .
H85A H 0.2263 0.0857 -0.2646 0.101 Uiso 1 1 calc R U . . .
H85B H 0.2361 0.0332 -0.2951 0.101 Uiso 1 1 calc R U . . .
H85C H 0.2764 0.0704 -0.3193 0.101 Uiso 1 1 calc R U . . .
C86 C 0.0861(5) 0.1157(5) -0.3150(11) 0.110(4) Uani 1 1 d . . . . .
H86A H 0.0854 0.1480 -0.3377 0.165 Uiso 1 1 calc R U . . .
H86B H 0.0627 0.0990 -0.3640 0.165 Uiso 1 1 calc R U . . .
H86C H 0.1177 0.1033 -0.3312 0.165 Uiso 1 1 calc R U . . .
C87 C 0.0504(4) 0.3121(4) -0.4084(8) 0.081(3) Uani 1 1 d . . . . .
H87A H 0.0735 0.3332 -0.3725 0.121 Uiso 1 1 calc R U . . .
H87B H 0.0320 0.3280 -0.4721 0.121 Uiso 1 1 calc R U . . .
H87C H 0.0669 0.2862 -0.4456 0.121 Uiso 1 1 calc R U . . .
C93 C 0.3165(5) 0.3614(5) 0.2449(9) 0.113(5) Uani 1 1 d . . . . .
H93A H 0.3093 0.3288 0.2391 0.169 Uiso 1 1 calc R U . . .
H93B H 0.2927 0.3765 0.2964 0.169 Uiso 1 1 calc R U . . .
H93C H 0.3478 0.3655 0.2821 0.169 Uiso 1 1 calc R U . . .
C94 C 0.4039(4) 0.2017(3) 0.3080(7) 0.072(3) Uani 1 1 d . . . . .
H94A H 0.3960 0.2302 0.3504 0.108 Uiso 1 1 calc R U . . .
H94B H 0.4333 0.1893 0.3421 0.108 Uiso 1 1 calc R U . . .
H94C H 0.3783 0.1797 0.3200 0.108 Uiso 1 1 calc R U . . .
C95 C 0.2277(5) 0.1290(4) 0.4068(9) 0.094(4) Uani 1 1 d . . . . .
H95A H 0.2433 0.1542 0.4497 0.141 Uiso 1 1 calc R U . . .
H95B H 0.2287 0.1017 0.4589 0.141 Uiso 1 1 calc R U . . .
H95C H 0.1947 0.1370 0.3898 0.141 Uiso 1 1 calc R U . . .
C96 C 0.0736(10) 0.1397(10) 0.329(3) 0.128(7) Uani 0.55 1 d . U P F 1
H96A H 0.1066 0.1305 0.3401 0.192 Uiso 0.55 1 calc R U P F 1
H96B H 0.0558 0.1144 0.2925 0.192 Uiso 0.55 1 calc R U P F 1
H96C H 0.0599 0.1479 0.4087 0.192 Uiso 0.55 1 calc R U P F 1
C96B C 0.0822(13) 0.1761(14) 0.379(3) 0.129(7) Uani 0.45 1 d D U P G 2
H96D H 0.0997 0.2044 0.3951 0.194 Uiso 0.45 1 calc R U P G 2
H96E H 0.0996 0.1503 0.4146 0.194 Uiso 0.45 1 calc R U P G 2
H96F H 0.0509 0.1780 0.4174 0.194 Uiso 0.45 1 calc R U P G 2
C97 C 0.0214(4) 0.3672(4) 0.2578(9) 0.084(3) Uani 1 1 d D . . . .
H97A H 0.0367 0.3517 0.3273 0.125 Uiso 1 1 calc R U . . .
H97B H -0.0109 0.3756 0.2809 0.125 Uiso 1 1 calc R U . . .
H97C H 0.0393 0.3947 0.2368 0.125 Uiso 1 1 calc R U . . .
C98 C 0.2145(3) 0.4369(3) 0.1778(6) 0.0472(19) Uani 1 1 d . . . . .
H98A H 0.2492 0.4367 0.1903 0.057 Uiso 1 1 calc R U . . .
H98B H 0.2029 0.4676 0.2003 0.057 Uiso 1 1 calc R U . . .
C99 C 0.1931(3) 0.4034(3) 0.2614(7) 0.050(2) Uani 1 1 d . . . . .
C100 C 0.1809(3) 0.4144(3) 0.3836(8) 0.061(2) Uani 1 1 d . . . . .
H100 H 0.1823 0.4449 0.4127 0.074 Uiso 1 1 calc R U . . .
C101 C 0.1665(4) 0.3787(4) 0.4611(9) 0.077(3) Uani 1 1 d . . . . .
H101 H 0.1588 0.3845 0.5451 0.092 Uiso 1 1 calc R U . . .
C102 C 0.1637(4) 0.3354(4) 0.4143(9) 0.075(3) Uani 1 1 d . . . . .
H102 H 0.1539 0.3109 0.4659 0.090 Uiso 1 1 calc R U . . .
C103 C 0.1748(3) 0.3275(3) 0.2953(9) 0.060(2) Uani 1 1 d . . . . .
H103 H 0.1721 0.2973 0.2641 0.072 Uiso 1 1 calc R U . . .
C104 C 0.1896(4) 0.2348(4) 0.7584(10) 0.087(3) Uani 1 1 d . . . . .
H10A H 0.1680 0.2238 0.8238 0.104 Uiso 1 1 calc R U . . .
H10B H 0.1946 0.2679 0.7711 0.104 Uiso 1 1 calc R U . . .
C105 C 0.3035(5) 0.2967(4) 0.5883(11) 0.104(4) Uani 1 1 d . . . . .
H10C H 0.2831 0.2870 0.6579 0.125 Uiso 1 1 calc R U . . .
H10D H 0.3368 0.2946 0.6157 0.125 Uiso 1 1 calc R U . . .
N1 N 0.2044(2) 0.42864(16) 0.0441(5) 0.0367(12) Uani 1 1 d . . . . .
N2 N 0.1896(2) 0.3607(2) 0.2191(6) 0.0482(15) Uani 1 1 d . . . . .
O21 O -0.0033(2) 0.4045(3) -0.2707(7) 0.084(2) Uani 1 1 d . . . . .
O22 O 0.1874(2) 0.51231(18) -0.4870(5) 0.0636(16) Uani 1 1 d . . . . .
O23 O 0.3974(3) 0.4663(2) -0.3661(7) 0.085(2) Uani 1 1 d . . . . .
O24 O 0.4332(2) 0.2660(2) -0.3546(5) 0.0582(15) Uani 1 1 d . . . . .
O25 O 0.3617(2) 0.0808(2) -0.1628(5) 0.0608(16) Uani 1 1 d . . . . .
O26 O 0.1462(7) 0.0569(5) -0.1522(13) 0.075(4) Uani 0.55 1 d D . P D 1
O26B O 0.1587(9) 0.0463(6) -0.1031(19) 0.075(4) Uani 0.45 1 d D . P E 2
O27 O 0.0163(2) 0.2031(2) -0.2651(5) 0.0662(17) Uani 1 1 d . . . . .
O31 O 0.0583(3) 0.4746(2) -0.3572(7) 0.088(2) Uani 1 1 d . . . . .
O32 O 0.2864(2) 0.50320(18) -0.4500(5) 0.0682(16) Uani 1 1 d . . . . .
O33 O 0.4422(2) 0.3816(2) -0.3246(6) 0.0771(19) Uani 1 1 d . . . . .
O34 O 0.4074(2) 0.1758(2) -0.2839(5) 0.0633(16) Uani 1 1 d . . . . .
O35 O 0.2678(2) 0.05484(17) -0.1414(5) 0.0578(15) Uani 1 1 d . . . . .
O36 O 0.0753(3) 0.1109(2) -0.1860(7) 0.086(2) Uani 1 1 d . . . . .
O37 O 0.0195(2) 0.2964(2) -0.3145(5) 0.0624(16) Uani 1 1 d . . . . .
O41 O 0.1495(2) 0.46622(17) -0.2830(5) 0.0503(14) Uani 1 1 d . . . . .
O42 O 0.31080(19) 0.44601(17) -0.2470(5) 0.0490(13) Uani 1 1 d . . . . .
O43 O 0.38767(17) 0.31918(17) -0.1810(4) 0.0449(12) Uani 1 1 d . . . . .
O44 O 0.34936(19) 0.17113(17) -0.0699(5) 0.0490(13) Uani 1 1 d . . . . .
O45 O 0.2089(2) 0.11713(16) -0.0113(5) 0.0533(13) Uani 1 1 d . . . . .
O46 O 0.08296(19) 0.19916(18) -0.0719(5) 0.0547(14) Uani 1 1 d . . . . .
O47 O 0.06541(17) 0.35256(19) -0.1405(5) 0.0512(13) Uani 1 1 d . . . . .
O51 O 0.0822(2) 0.41625(18) -0.0202(5) 0.0571(14) Uani 1 1 d . . . . .
O52 O 0.2008(2) 0.50287(15) -0.1520(4) 0.0475(12) Uani 1 1 d . . . . .
O53 O 0.3526(2) 0.43206(17) -0.0650(5) 0.0587(15) Uani 1 1 d . . . . .
O54 O 0.41972(18) 0.27539(16) -0.0210(5) 0.0469(12) Uani 1 1 d . . . . .
O55 O 0.3264(2) 0.1404(2) 0.1205(5) 0.0546(14) Uani 1 1 d . . . . .
O56 O 0.1507(2) 0.1257(2) 0.1397(6) 0.0659(17) Uani 1 1 d . . . . .
O57 O 0.03744(18) 0.25039(17) 0.0447(5) 0.0504(13) Uani 1 1 d . . . . .
O63 O 0.3161(3) 0.3811(2) 0.1238(5) 0.077(2) Uani 1 1 d . . . . .
O64 O 0.4099(2) 0.21042(19) 0.1774(5) 0.0569(15) Uani 1 1 d . . . . .
O65 O 0.2517(3) 0.1201(2) 0.2927(5) 0.0738(19) Uani 1 1 d . . . . .
O66 O 0.0715(8) 0.1794(10) 0.245(3) 0.103(5) Uani 0.55 1 d D U P F 1
O66B O 0.0772(10) 0.1698(12) 0.250(3) 0.106(5) Uani 0.45 1 d D U P G 2
O67 O 0.0202(2) 0.3370(2) 0.1517(5) 0.0643(16) Uani 1 1 d D . . . .
Cl1 Cl 0.20829(10) 0.27780(6) 0.0480(2) 0.0703(6) Uani 1 1 d . . . . .
Cl2 Cl 0.22229(7) 0.35078(7) -0.17089(17) 0.0561(5) Uani 1 1 d . . . . .
Cl3 Cl 0.24380(15) 0.20648(11) 0.7710(3) 0.1210(13) Uani 1 1 d . . . . .
Cl4 Cl 0.16376(14) 0.22593(13) 0.6142(3) 0.1152(11) Uani 1 1 d . . . . .
Cl5 Cl 0.29462(17) 0.26008(11) 0.4627(4) 0.1312(12) Uani 1 1 d . . . . .
Cl6 Cl 0.29061(12) 0.35238(10) 0.5501(2) 0.0978(8) Uani 1 1 d . . . . .
Pd1 Pd 0.20605(2) 0.35555(2) 0.03645(5) 0.04631(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 O47 1.400(10) . ?
C11 O51 1.441(10) . ?
C11 C21 1.507(13) . ?
C11 H11 1.0000 . ?
C12 O52 1.394(9) . ?
C12 O41 1.417(9) . ?
C12 C22 1.521(12) . ?
C12 H12 1.0000 . ?
C13 O42 1.399(10) . ?
C13 O53 1.407(10) . ?
C13 C23 1.497(13) . ?
C13 H13 1.0000 . ?
C14 O54 1.413(8) . ?
C14 O43 1.427(9) . ?
C14 C24 1.521(10) . ?
C14 H14 1.0000 . ?
C15 O44 1.406(9) . ?
C15 O55 1.417(9) . ?
C15 C25 1.530(11) . ?
C15 H15 1.0000 . ?
C16 O45 1.407(10) . ?
C16 O56 1.411(11) . ?
C16 C26 1.548(15) . ?
C16 H16 1.0000 . ?
C17 O46 1.406(10) . ?
C17 O57 1.411(10) . ?
C17 C27 1.519(12) . ?
C17 H17 1.0000 . ?
C21 O21 1.399(12) . ?
C21 C31 1.519(14) . ?
C21 H21 1.0000 . ?
C22 O22 1.422(9) . ?
C22 C32 1.520(12) . ?
C22 H22 1.0000 . ?
C23 O23 1.446(12) . ?
C23 C33 1.541(12) . ?
C23 H23 1.0000 . ?
C24 O24 1.417(9) . ?
C24 C34 1.499(12) . ?
C24 H24 1.0000 . ?
C25 O25 1.409(10) . ?
C25 C35 1.546(12) . ?
C25 H25 1.0000 . ?
C26 O26 1.440(12) . ?
C26 O26B 1.441(19) . ?
C26 C36 1.502(14) . ?
C26 H26 1.0000 . ?
C27 O27 1.425(10) . ?
C27 C37 1.521(11) . ?
C27 H27 1.0000 . ?
C31 O31 1.443(10) . ?
C31 C41 1.532(12) . ?
C31 H31 1.0000 . ?
C32 O32 1.428(10) . ?
C32 C42 1.524(11) . ?
C32 H32 1.0000 . ?
C33 O33 1.411(11) . ?
C33 C43 1.497(12) . ?
C33 H33 1.0000 . ?
C34 O34 1.428(9) . ?
C34 C44 1.523(11) . ?
C34 H34 1.0000 . ?
C35 O35 1.422(9) . ?
C35 C45 1.508(11) . ?
C35 H35 1.0000 . ?
C36 O36 1.449(12) . ?
C36 C46 1.519(12) . ?
C36 H36 1.0000 . ?
C37 O37 1.422(10) . ?
C37 C47 1.515(11) . ?
C37 H37 1.0000 . ?
C41 O41 1.440(10) . ?
C41 C51 1.541(11) . ?
C41 H41 1.0000 . ?
C42 O42 1.434(9) . ?
C42 C52 1.521(11) . ?
C42 H42 1.0000 . ?
C43 O43 1.446(9) . ?
C43 C53 1.519(11) . ?
C43 H43 1.0000 . ?
C44 O44 1.443(9) . ?
C44 C54 1.535(10) . ?
C44 H44 1.0000 . ?
C45 O45 1.416(11) . ?
C45 C55 1.536(11) . ?
C45 H45 1.0000 . ?
C46 O46 1.459(10) . ?
C46 C56 1.520(12) . ?
C46 H46 1.0000 . ?
C47 O47 1.430(9) . ?
C47 C57 1.543(11) . ?
C47 H47 1.0000 . ?
C51 O51 1.445(10) . ?
C51 C61 1.559(11) . ?
C51 H51 1.0000 . ?
C52 O52 1.461(8) . ?
C52 C62 1.501(10) . ?
C52 H52 1.0000 . ?
C53 O53 1.452(9) . ?
C53 C63 1.516(11) . ?
C53 H53 1.0000 . ?
C54 O54 1.449(9) . ?
C54 C64 1.525(10) . ?
C54 H54 1.0000 . ?
C55 O55 1.431(10) . ?
C55 C65 1.532(11) . ?
C55 H55 1.0000 . ?
C56 O56 1.436(10) . ?
C56 C66 1.508(13) . ?
C56 H56 1.0000 . ?
C57 O57 1.439(9) . ?
C57 C67 1.503(11) . ?
C57 H57 1.0000 . ?
C61 N1 1.507(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 N1 1.500(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O63 1.395(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O64 1.419(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O65 1.402(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 O66 1.39(2) . ?
C66 O66B 1.405(14) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 H66C 0.9900 . ?
C66 H66D 0.9900 . ?
C67 O67 1.410(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C71 O21 1.339(13) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 O22 1.430(10) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 O23 1.465(14) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 O24 1.381(12) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 O25 1.398(12) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 O26 1.43(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76B O26B 1.44(2) . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77 O27 1.420(11) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C81 O31 1.421(13) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 O32 1.418(11) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 O33 1.396(13) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 O34 1.413(12) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 O35 1.439(11) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 O36 1.435(14) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 O37 1.418(11) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C93 O63 1.431(11) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 O64 1.446(9) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 O65 1.432(10) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 O66 1.47(4) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96B O66B 1.42(3) . ?
C96B H96D 0.9800 . ?
C96B H96E 0.9800 . ?
C96B H96F 0.9800 . ?
C97 O67 1.452(10) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.467(11) . ?
C98 N1 1.495(8) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 N2 1.340(10) . ?
C99 C100 1.404(11) . ?
C100 C101 1.401(13) . ?
C100 H100 0.9500 . ?
C101 C102 1.372(14) . ?
C101 H101 0.9500 . ?
C102 C103 1.345(13) . ?
C102 H102 0.9500 . ?
C103 N2 1.342(10) . ?
C103 H103 0.9500 . ?
C104 Cl4 1.742(12) . ?
C104 Cl3 1.749(12) . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C105 Cl6 1.724(11) . ?
C105 Cl5 1.751(11) . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
N1 Pd1 2.147(5) . ?
N2 Pd1 2.036(7) . ?
Cl1 Pd1 2.2865(18) . ?
Cl2 Pd1 2.2939(19) . ?

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
O47 C11 O51 109.9(7) . . ?
O47 C11 C21 111.8(8) . . ?
O51 C11 C21 108.4(7) . . ?
O47 C11 H11 108.9 . . ?
O51 C11 H11 108.9 . . ?
C21 C11 H11 108.9 . . ?
O52 C12 O41 109.6(6) . . ?
O52 C12 C22 109.5(7) . . ?
O41 C12 C22 109.2(6) . . ?
O52 C12 H12 109.5 . . ?
O41 C12 H12 109.5 . . ?
C22 C12 H12 109.5 . . ?
O42 C13 O53 112.4(7) . . ?
O42 C13 C23 112.0(8) . . ?
O53 C13 C23 107.2(7) . . ?
O42 C13 H13 108.4 . . ?
O53 C13 H13 108.4 . . ?
C23 C13 H13 108.4 . . ?
O54 C14 O43 110.9(6) . . ?
O54 C14 C24 110.1(6) . . ?
O43 C14 C24 110.8(6) . . ?
O54 C14 H14 108.3 . . ?
O43 C14 H14 108.3 . . ?
C24 C14 H14 108.3 . . ?
O44 C15 O55 112.1(6) . . ?
O44 C15 C25 108.2(6) . . ?
O55 C15 C25 108.5(7) . . ?
O44 C15 H15 109.3 . . ?
O55 C15 H15 109.3 . . ?
C25 C15 H15 109.3 . . ?
O45 C16 O56 111.8(7) . . ?
O45 C16 C26 108.6(8) . . ?
O56 C16 C26 109.0(7) . . ?
O45 C16 H16 109.1 . . ?
O56 C16 H16 109.1 . . ?
C26 C16 H16 109.1 . . ?
O46 C17 O57 112.9(6) . . ?
O46 C17 C27 110.0(7) . . ?
O57 C17 C27 110.4(7) . . ?
O46 C17 H17 107.8 . . ?
O57 C17 H17 107.8 . . ?
C27 C17 H17 107.8 . . ?
O21 C21 C11 112.3(8) . . ?
O21 C21 C31 108.3(9) . . ?
C11 C21 C31 109.8(7) . . ?
O21 C21 H21 108.8 . . ?
C11 C21 H21 108.8 . . ?
C31 C21 H21 108.8 . . ?
O22 C22 C32 108.6(6) . . ?
O22 C22 C12 113.7(7) . . ?
C32 C22 C12 114.4(6) . . ?
O22 C22 H22 106.5 . . ?
C32 C22 H22 106.5 . . ?
C12 C22 H22 106.5 . . ?
O23 C23 C13 111.7(8) . . ?
O23 C23 C33 105.7(7) . . ?
C13 C23 C33 110.4(8) . . ?
O23 C23 H23 109.6 . . ?
C13 C23 H23 109.6 . . ?
C33 C23 H23 109.6 . . ?
O24 C24 C34 110.7(6) . . ?
O24 C24 C14 109.8(6) . . ?
C34 C24 C14 113.3(6) . . ?
O24 C24 H24 107.6 . . ?
C34 C24 H24 107.6 . . ?
C14 C24 H24 107.6 . . ?
O25 C25 C15 114.1(7) . . ?
O25 C25 C35 108.8(7) . . ?
C15 C25 C35 109.7(7) . . ?
O25 C25 H25 108.0 . . ?
C15 C25 H25 108.0 . . ?
C35 C25 H25 108.0 . . ?
O26 C26 C36 99.2(10) . . ?
O26B C26 C36 126.1(13) . . ?
O26 C26 C16 119.7(11) . . ?
O26B C26 C16 97.6(12) . . ?
C36 C26 C16 109.8(7) . . ?
O26 C26 H26 109.2 . . ?
C36 C26 H26 109.2 . . ?
C16 C26 H26 109.2 . . ?
O27 C27 C17 112.7(7) . . ?
O27 C27 C37 109.3(7) . . ?
C17 C27 C37 110.8(7) . . ?
O27 C27 H27 107.9 . . ?
C17 C27 H27 107.9 . . ?
C37 C27 H27 107.9 . . ?
O31 C31 C21 110.0(7) . . ?
O31 C31 C41 105.9(7) . . ?
C21 C31 C41 111.8(8) . . ?
O31 C31 H31 109.7 . . ?
C21 C31 H31 109.7 . . ?
C41 C31 H31 109.7 . . ?
O32 C32 C22 107.4(6) . . ?
O32 C32 C42 110.6(7) . . ?
C22 C32 C42 111.6(6) . . ?
O32 C32 H32 109.1 . . ?
C22 C32 H32 109.1 . . ?
C42 C32 H32 109.1 . . ?
O33 C33 C43 107.8(7) . . ?
O33 C33 C23 109.6(7) . . ?
C43 C33 C23 109.2(7) . . ?
O33 C33 H33 110.1 . . ?
C43 C33 H33 110.1 . . ?
C23 C33 H33 110.1 . . ?
O34 C34 C24 108.1(7) . . ?
O34 C34 C44 108.8(7) . . ?
C24 C34 C44 110.5(7) . . ?
O34 C34 H34 109.8 . . ?
C24 C34 H34 109.8 . . ?
C44 C34 H34 109.8 . . ?
O35 C35 C45 111.4(6) . . ?
O35 C35 C25 108.7(6) . . ?
C45 C35 C25 110.4(7) . . ?
O35 C35 H35 108.7 . . ?
C45 C35 H35 108.7 . . ?
C25 C35 H35 108.7 . . ?
O36 C36 C26 107.8(7) . . ?
O36 C36 C46 109.1(8) . . ?
C26 C36 C46 108.5(8) . . ?
O36 C36 H36 110.4 . . ?
C26 C36 H36 110.4 . . ?
C46 C36 H36 110.4 . . ?
O37 C37 C47 110.3(7) . . ?
O37 C37 C27 108.9(7) . . ?
C47 C37 C27 107.9(7) . . ?
O37 C37 H37 109.9 . . ?
C47 C37 H37 109.9 . . ?
C27 C37 H37 109.9 . . ?
O41 C41 C31 103.0(7) . . ?
O41 C41 C51 114.9(6) . . ?
C31 C41 C51 111.1(7) . . ?
O41 C41 H41 109.2 . . ?
C31 C41 H41 109.2 . . ?
C51 C41 H41 109.2 . . ?
O42 C42 C52 114.5(6) . . ?
O42 C42 C32 107.6(6) . . ?
C52 C42 C32 107.4(7) . . ?
O42 C42 H42 109.0 . . ?
C52 C42 H42 109.0 . . ?
C32 C42 H42 109.0 . . ?
O43 C43 C33 108.8(7) . . ?
O43 C43 C53 108.8(6) . . ?
C33 C43 C53 112.7(7) . . ?
O43 C43 H43 108.8 . . ?
C33 C43 H43 108.8 . . ?
C53 C43 H43 108.8 . . ?
O44 C44 C34 107.3(6) . . ?
O44 C44 C54 110.4(6) . . ?
C34 C44 C54 106.9(6) . . ?
O44 C44 H44 110.7 . . ?
C34 C44 H44 110.7 . . ?
C54 C44 H44 110.7 . . ?
O45 C45 C35 106.4(7) . . ?
O45 C45 C55 110.9(6) . . ?
C35 C45 C55 110.2(7) . . ?
O45 C45 H45 109.7 . . ?
C35 C45 H45 109.7 . . ?
C55 C45 H45 109.7 . . ?
O46 C46 C36 106.6(7) . . ?
O46 C46 C56 109.1(6) . . ?
C36 C46 C56 112.7(8) . . ?
O46 C46 H46 109.5 . . ?
C36 C46 H46 109.5 . . ?
C56 C46 H46 109.5 . . ?
O47 C47 C37 108.7(6) . . ?
O47 C47 C57 111.6(6) . . ?
C37 C47 C57 108.6(7) . . ?
O47 C47 H47 109.3 . . ?
C37 C47 H47 109.3 . . ?
C57 C47 H47 109.3 . . ?
O51 C51 C41 108.2(6) . . ?
O51 C51 C61 99.6(6) . . ?
C41 C51 C61 119.0(7) . . ?
O51 C51 H51 109.8 . . ?
C41 C51 H51 109.8 . . ?
C61 C51 H51 109.8 . . ?
O52 C52 C62 106.0(6) . . ?
O52 C52 C42 104.3(6) . . ?
C62 C52 C42 118.3(7) . . ?
O52 C52 H52 109.3 . . ?
C62 C52 H52 109.3 . . ?
C42 C52 H52 109.3 . . ?
O53 C53 C63 104.5(6) . . ?
O53 C53 C43 109.2(6) . . ?
C63 C53 C43 111.2(7) . . ?
O53 C53 H53 110.6 . . ?
C63 C53 H53 110.6 . . ?
C43 C53 H53 110.6 . . ?
O54 C54 C64 106.7(6) . . ?
O54 C54 C44 107.7(6) . . ?
C64 C54 C44 112.8(6) . . ?
O54 C54 H54 109.9 . . ?
C64 C54 H54 109.9 . . ?
C44 C54 H54 109.9 . . ?
O55 C55 C65 106.6(7) . . ?
O55 C55 C45 110.9(7) . . ?
C65 C55 C45 114.7(7) . . ?
O55 C55 H55 108.1 . . ?
C65 C55 H55 108.1 . . ?
C45 C55 H55 108.1 . . ?
O56 C56 C66 107.2(7) . . ?
O56 C56 C46 109.7(7) . . ?
C66 C56 C46 115.0(8) . . ?
O56 C56 H56 108.2 . . ?
C66 C56 H56 108.2 . . ?
C46 C56 H56 108.2 . . ?
O57 C57 C67 106.8(6) . . ?
O57 C57 C47 108.4(6) . . ?
C67 C57 C47 114.9(7) . . ?
O57 C57 H57 108.8 . . ?
C67 C57 H57 108.8 . . ?
C47 C57 H57 108.8 . . ?
N1 C61 C51 119.3(6) . . ?
N1 C61 H61A 107.5 . . ?
C51 C61 H61A 107.5 . . ?
N1 C61 H61B 107.5 . . ?
C51 C61 H61B 107.5 . . ?
H61A C61 H61B 107.0 . . ?
N1 C62 C52 113.5(6) . . ?
N1 C62 H62A 108.9 . . ?
C52 C62 H62A 108.9 . . ?
N1 C62 H62B 108.9 . . ?
C52 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
O63 C63 C53 110.4(7) . . ?
O63 C63 H63A 109.6 . . ?
C53 C63 H63A 109.6 . . ?
O63 C63 H63B 109.6 . . ?
C53 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
O64 C64 C54 110.4(7) . . ?
O64 C64 H64A 109.6 . . ?
C54 C64 H64A 109.6 . . ?
O64 C64 H64B 109.6 . . ?
C54 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
O65 C65 C55 109.2(6) . . ?
O65 C65 H65A 109.8 . . ?
C55 C65 H65A 109.8 . . ?
O65 C65 H65B 109.8 . . ?
C55 C65 H65B 109.8 . . ?
H65A C65 H65B 108.3 . . ?
O66 C66 C56 113.3(17) . . ?
O66B C66 C56 105.9(18) . . ?
O66 C66 H66A 108.9 . . ?
C56 C66 H66A 108.9 . . ?
O66 C66 H66B 108.9 . . ?
C56 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
O66B C66 H66C 110.5 . . ?
C56 C66 H66C 110.5 . . ?
O66B C66 H66D 110.5 . . ?
C56 C66 H66D 110.5 . . ?
H66C C66 H66D 108.7 . . ?
O67 C67 C57 110.3(7) . . ?
O67 C67 H67A 109.6 . . ?
C57 C67 H67A 109.6 . . ?
O67 C67 H67B 109.6 . . ?
C57 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
O21 C71 H71A 109.5 . . ?
O21 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O21 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O22 C72 H72A 109.5 . . ?
O22 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O22 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O23 C73 H73A 109.5 . . ?
O23 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O23 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O24 C74 H74A 109.5 . . ?
O24 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O24 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O25 C75 H75A 109.5 . . ?
O25 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O25 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O26 C76 H76A 109.5 . . ?
O26 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O26 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O26B C76B H76D 109.5 . . ?
O26B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
O26B C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
O27 C77 H77A 109.5 . . ?
O27 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O27 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O31 C81 H81A 109.5 . . ?
O31 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O31 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O32 C82 H82A 109.5 . . ?
O32 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O32 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O33 C83 H83A 109.5 . . ?
O33 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O33 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O34 C84 H84A 109.5 . . ?
O34 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O34 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O35 C85 H85A 109.5 . . ?
O35 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O35 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O36 C86 H86A 109.5 . . ?
O36 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O36 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O37 C87 H87A 109.5 . . ?
O37 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
O37 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O63 C93 H93A 109.5 . . ?
O63 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
O63 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O64 C94 H94A 109.5 . . ?
O64 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
O64 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O65 C95 H95A 109.5 . . ?
O65 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
O65 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O66 C96 H96A 109.5 . . ?
O66 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
O66 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O66B C96B H96D 109.5 . . ?
O66B C96B H96E 109.5 . . ?
H96D C96B H96E 109.5 . . ?
O66B C96B H96F 109.5 . . ?
H96D C96B H96F 109.5 . . ?
H96E C96B H96F 109.5 . . ?
O67 C97 H97A 109.5 . . ?
O67 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
O67 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 N1 114.1(6) . . ?
C99 C98 H98A 108.7 . . ?
N1 C98 H98A 108.7 . . ?
C99 C98 H98B 108.7 . . ?
N1 C98 H98B 108.7 . . ?
H98A C98 H98B 107.6 . . ?
N2 C99 C100 121.2(8) . . ?
N2 C99 C98 116.6(7) . . ?
C100 C99 C98 121.9(8) . . ?
C101 C100 C99 117.6(9) . . ?
C101 C100 H100 121.2 . . ?
C99 C100 H100 121.2 . . ?
C102 C101 C100 119.2(9) . . ?
C102 C101 H101 120.4 . . ?
C100 C101 H101 120.4 . . ?
C103 C102 C101 120.0(10) . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
N2 C103 C102 122.3(9) . . ?
N2 C103 H103 118.8 . . ?
C102 C103 H103 118.8 . . ?
Cl4 C104 Cl3 111.5(6) . . ?
Cl4 C104 H10A 109.3 . . ?
Cl3 C104 H10A 109.3 . . ?
Cl4 C104 H10B 109.3 . . ?
Cl3 C104 H10B 109.3 . . ?
H10A C104 H10B 108.0 . . ?
Cl6 C105 Cl5 111.4(7) . . ?
Cl6 C105 H10C 109.3 . . ?
Cl5 C105 H10C 109.3 . . ?
Cl6 C105 H10D 109.3 . . ?
Cl5 C105 H10D 109.3 . . ?
H10C C105 H10D 108.0 . . ?
C98 N1 C62 104.1(5) . . ?
C98 N1 C61 105.4(6) . . ?
C62 N1 C61 116.5(5) . . ?
C98 N1 Pd1 101.3(4) . . ?
C62 N1 Pd1 116.0(4) . . ?
C61 N1 Pd1 111.3(4) . . ?
C99 N2 C103 119.6(7) . . ?
C99 N2 Pd1 112.5(5) . . ?
C103 N2 Pd1 127.9(6) . . ?
C71 O21 C21 117.3(9) . . ?
C22 O22 C72 113.1(6) . . ?
C23 O23 C73 112.4(9) . . ?
C74 O24 C24 114.2(8) . . ?
C75 O25 C25 114.9(7) . . ?
C76 O26 C26 112(2) . . ?
C76B O26B C26 110.6(18) . . ?
C77 O27 C27 111.3(7) . . ?
C81 O31 C31 113.6(8) . . ?
C82 O32 C32 115.6(7) . . ?
C83 O33 C33 113.7(9) . . ?
C84 O34 C34 115.3(7) . . ?
C35 O35 C85 112.6(6) . . ?
C86 O36 C36 112.6(8) . . ?
C87 O37 C37 114.8(7) . . ?
C12 O41 C41 112.8(6) . . ?
C13 O42 C42 116.8(6) . . ?
C14 O43 C43 115.4(6) . . ?
C15 O44 C44 117.3(6) . . ?
C16 O45 C45 117.9(6) . . ?
C17 O46 C46 116.9(6) . . ?
C11 O47 C47 114.8(6) . . ?
C11 O51 C51 115.1(6) . . ?
C12 O52 C52 111.4(5) . . ?
C13 O53 C53 114.4(6) . . ?
C14 O54 C54 112.9(5) . . ?
C15 O55 C55 113.4(6) . . ?
C16 O56 C56 114.7(7) . . ?
C17 O57 C57 112.9(6) . . ?
C63 O63 C93 110.7(7) . . ?
C64 O64 C94 111.0(7) . . ?
C65 O65 C95 110.9(6) . . ?
C66 O66 C96 117(2) . . ?
C66 O66B C96B 105(2) . . ?
C67 O67 C97 110.9(7) . . ?
N2 Pd1 N1 83.4(2) . . ?
N2 Pd1 Cl1 91.53(18) . . ?
N1 Pd1 Cl1 174.65(15) . . ?
N2 Pd1 Cl2 178.16(19) . . ?
N1 Pd1 Cl2 95.90(15) . . ?
Cl1 Pd1 Cl2 89.26(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
O47 C11 C21 O21 57.1(11) . . . . ?
O51 C11 C21 O21 178.5(8) . . . . ?
O47 C11 C21 C31 -63.4(10) . . . . ?
O51 C11 C21 C31 58.0(10) . . . . ?
O52 C12 C22 O22 171.0(5) . . . . ?
O41 C12 C22 O22 51.0(8) . . . . ?
O52 C12 C22 C32 45.5(9) . . . . ?
O41 C12 C22 C32 -74.6(8) . . . . ?
O42 C13 C23 O23 54.8(10) . . . . ?
O53 C13 C23 O23 178.6(7) . . . . ?
O42 C13 C23 C33 -62.6(9) . . . . ?
O53 C13 C23 C33 61.2(9) . . . . ?
O54 C14 C24 O24 174.1(6) . . . . ?
O43 C14 C24 O24 51.1(8) . . . . ?
O54 C14 C24 C34 49.8(9) . . . . ?
O43 C14 C24 C34 -73.2(8) . . . . ?
O44 C15 C25 O25 59.2(9) . . . . ?
O55 C15 C25 O25 -178.9(6) . . . . ?
O44 C15 C25 C35 -63.2(8) . . . . ?
O55 C15 C25 C35 58.6(8) . . . . ?
O45 C16 C26 O26 51.1(12) . . . . ?
O56 C16 C26 O26 173.2(10) . . . . ?
O45 C16 C26 O26B 70.4(12) . . . . ?
O56 C16 C26 O26B -167.6(11) . . . . ?
O45 C16 C26 C36 -62.5(9) . . . . ?
O56 C16 C26 C36 59.6(10) . . . . ?
O46 C17 C27 O27 53.9(9) . . . . ?
O57 C17 C27 O27 179.1(6) . . . . ?
O46 C17 C27 C37 -69.0(9) . . . . ?
O57 C17 C27 C37 56.3(9) . . . . ?
O21 C21 C31 O31 65.8(10) . . . . ?
C11 C21 C31 O31 -171.3(7) . . . . ?
O21 C21 C31 C41 -176.8(7) . . . . ?
C11 C21 C31 C41 -53.9(10) . . . . ?
O22 C22 C32 O32 68.3(8) . . . . ?
C12 C22 C32 O32 -163.5(6) . . . . ?
O22 C22 C32 C42 -170.3(6) . . . . ?
C12 C22 C32 C42 -42.1(9) . . . . ?
O23 C23 C33 O33 65.8(10) . . . . ?
C13 C23 C33 O33 -173.2(8) . . . . ?
O23 C23 C33 C43 -176.4(8) . . . . ?
C13 C23 C33 C43 -55.3(10) . . . . ?
O24 C24 C34 O34 66.6(8) . . . . ?
C14 C24 C34 O34 -169.5(6) . . . . ?
O24 C24 C34 C44 -174.4(6) . . . . ?
C14 C24 C34 C44 -50.6(9) . . . . ?
O25 C25 C35 O35 57.3(8) . . . . ?
C15 C25 C35 O35 -177.1(6) . . . . ?
O25 C25 C35 C45 179.9(6) . . . . ?
C15 C25 C35 C45 -54.6(8) . . . . ?
O26 C26 C36 O36 59.6(12) . . . . ?
O26B C26 C36 O36 69.9(17) . . . . ?
C16 C26 C36 O36 -174.1(8) . . . . ?
O26 C26 C36 C46 177.6(11) . . . . ?
O26B C26 C36 C46 -172.1(15) . . . . ?
C16 C26 C36 C46 -56.1(10) . . . . ?
O27 C27 C37 O37 59.1(9) . . . . ?
C17 C27 C37 O37 -176.1(7) . . . . ?
O27 C27 C37 C47 178.9(7) . . . . ?
C17 C27 C37 C47 -56.3(9) . . . . ?
O31 C31 C41 O41 -65.6(8) . . . . ?
C21 C31 C41 O41 174.6(6) . . . . ?
O31 C31 C41 C51 170.9(7) . . . . ?
C21 C31 C41 C51 51.1(9) . . . . ?
O32 C32 C42 O42 -64.1(8) . . . . ?
C22 C32 C42 O42 176.3(6) . . . . ?
O32 C32 C42 C52 172.0(6) . . . . ?
C22 C32 C42 C52 52.5(8) . . . . ?
O33 C33 C43 O43 -69.9(9) . . . . ?
C23 C33 C43 O43 171.0(7) . . . . ?
O33 C33 C43 C53 169.3(7) . . . . ?
C23 C33 C43 C53 50.2(10) . . . . ?
O34 C34 C44 O44 -66.7(8) . . . . ?
C24 C34 C44 O44 174.8(6) . . . . ?
O34 C34 C44 C54 174.9(6) . . . . ?
C24 C34 C44 C54 56.4(9) . . . . ?
O35 C35 C45 O45 -67.1(7) . . . . ?
C25 C35 C45 O45 172.0(6) . . . . ?
O35 C35 C45 C55 172.6(6) . . . . ?
C25 C35 C45 C55 51.6(8) . . . . ?
O36 C36 C46 O46 -69.3(8) . . . . ?
C26 C36 C46 O46 173.5(7) . . . . ?
O36 C36 C46 C56 171.1(7) . . . . ?
C26 C36 C46 C56 53.8(10) . . . . ?
O37 C37 C47 O47 -61.1(8) . . . . ?
C27 C37 C47 O47 -180.0(6) . . . . ?
O37 C37 C47 C57 177.3(6) . . . . ?
C27 C37 C47 C57 58.4(9) . . . . ?
O41 C41 C51 O51 -168.1(6) . . . . ?
C31 C41 C51 O51 -51.8(9) . . . . ?
O41 C41 C51 C61 79.4(9) . . . . ?
C31 C41 C51 C61 -164.3(7) . . . . ?
O42 C42 C52 O52 174.2(6) . . . . ?
C32 C42 C52 O52 -66.3(7) . . . . ?
O42 C42 C52 C62 56.9(9) . . . . ?
C32 C42 C52 C62 176.4(6) . . . . ?
O43 C43 C53 O53 -171.7(6) . . . . ?
C33 C43 C53 O53 -50.9(9) . . . . ?
O43 C43 C53 C63 73.4(9) . . . . ?
C33 C43 C53 C63 -165.7(8) . . . . ?
O44 C44 C54 O54 -179.6(5) . . . . ?
C34 C44 C54 O54 -63.2(8) . . . . ?
O44 C44 C54 C64 62.9(9) . . . . ?
C34 C44 C54 C64 179.3(7) . . . . ?
O45 C45 C55 O55 -171.5(6) . . . . ?
C35 C45 C55 O55 -53.9(8) . . . . ?
O45 C45 C55 C65 67.7(9) . . . . ?
C35 C45 C55 C65 -174.7(7) . . . . ?
O46 C46 C56 O56 -170.8(6) . . . . ?
C36 C46 C56 O56 -52.6(9) . . . . ?
O46 C46 C56 C66 68.3(9) . . . . ?
C36 C46 C56 C66 -173.6(8) . . . . ?
O47 C47 C57 O57 179.2(6) . . . . ?
C37 C47 C57 O57 -61.0(8) . . . . ?
O47 C47 C57 C67 59.8(9) . . . . ?
C37 C47 C57 C67 179.6(7) . . . . ?
O51 C51 C61 N1 129.2(7) . . . . ?
C41 C51 C61 N1 -113.7(8) . . . . ?
O52 C52 C62 N1 77.2(7) . . . . ?
C42 C52 C62 N1 -166.4(6) . . . . ?
O53 C53 C63 O63 60.5(10) . . . . ?
C43 C53 C63 O63 178.1(8) . . . . ?
O54 C54 C64 O64 -69.2(8) . . . . ?
C44 C54 C64 O64 48.8(9) . . . . ?
O55 C55 C65 O65 -72.3(9) . . . . ?
C45 C55 C65 O65 50.9(10) . . . . ?
O56 C56 C66 O66 -75.3(16) . . . . ?
C46 C56 C66 O66 47.0(17) . . . . ?
O56 C56 C66 O66B -63.3(18) . . . . ?
C46 C56 C66 O66B 59.0(18) . . . . ?
O57 C57 C67 O67 -67.1(8) . . . . ?
C47 C57 C67 O67 53.2(9) . . . . ?
N1 C98 C99 N2 33.6(10) . . . . ?
N1 C98 C99 C100 -152.2(8) . . . . ?
N2 C99 C100 C101 2.3(13) . . . . ?
C98 C99 C100 C101 -171.6(8) . . . . ?
C99 C100 C101 C102 -1.8(15) . . . . ?
C100 C101 C102 C103 0.2(16) . . . . ?
C101 C102 C103 N2 1.2(16) . . . . ?
C99 C98 N1 C62 -157.6(6) . . . . ?
C99 C98 N1 C61 79.2(8) . . . . ?
C99 C98 N1 Pd1 -36.9(7) . . . . ?
C52 C62 N1 C98 -159.6(6) . . . . ?
C52 C62 N1 C61 -44.1(8) . . . . ?
C52 C62 N1 Pd1 90.1(6) . . . . ?
C51 C61 N1 C98 -155.8(6) . . . . ?
C51 C61 N1 C62 89.4(8) . . . . ?
C51 C61 N1 Pd1 -46.8(8) . . . . ?
C100 C99 N2 C103 -1.1(12) . . . . ?
C98 C99 N2 C103 173.2(7) . . . . ?
C100 C99 N2 Pd1 176.7(7) . . . . ?
C98 C99 N2 Pd1 -9.0(9) . . . . ?
C102 C103 N2 C99 -0.7(13) . . . . ?
C102 C103 N2 Pd1 -178.1(7) . . . . ?
C11 C21 O21 C71 94.6(12) . . . . ?
C31 C21 O21 C71 -144.1(11) . . . . ?
C32 C22 O22 C72 -166.3(7) . . . . ?
C12 C22 O22 C72 65.1(9) . . . . ?
C13 C23 O23 C73 73.1(12) . . . . ?
C33 C23 O23 C73 -166.7(10) . . . . ?
C34 C24 O24 C74 -114.8(10) . . . . ?
C14 C24 O24 C74 119.4(10) . . . . ?
C15 C25 O25 C75 66.3(9) . . . . ?
C35 C25 O25 C75 -170.8(7) . . . . ?
O26B C26 O26 C76 43(3) . . . . ?
C36 C26 O26 C76 -155.0(16) . . . . ?
C16 C26 O26 C76 85.8(19) . . . . ?
O26 C26 O26B C76B -69(5) . . . . ?
C36 C26 O26B C76B -91(3) . . . . ?
C16 C26 O26B C76B 148(3) . . . . ?
C17 C27 O27 C77 79.4(10) . . . . ?
C37 C27 O27 C77 -156.9(8) . . . . ?
C21 C31 O31 C81 -107.4(11) . . . . ?
C41 C31 O31 C81 131.6(9) . . . . ?
C22 C32 O32 C82 -131.4(7) . . . . ?
C42 C32 O32 C82 106.6(8) . . . . ?
C43 C33 O33 C83 137.7(9) . . . . ?
C23 C33 O33 C83 -103.5(10) . . . . ?
C24 C34 O34 C84 -122.0(8) . . . . ?
C44 C34 O34 C84 117.9(8) . . . . ?
C45 C35 O35 C85 118.6(7) . . . . ?
C25 C35 O35 C85 -119.5(7) . . . . ?
C26 C36 O36 C86 -111.7(10) . . . . ?
C46 C36 O36 C86 130.7(9) . . . . ?
C47 C37 O37 C87 103.2(8) . . . . ?
C27 C37 O37 C87 -138.5(8) . . . . ?
O52 C12 O41 C41 67.5(8) . . . . ?
C22 C12 O41 C41 -172.5(6) . . . . ?
C31 C41 O41 C12 142.1(6) . . . . ?
C51 C41 O41 C12 -97.0(7) . . . . ?
O53 C13 O42 C42 98.6(8) . . . . ?
C23 C13 O42 C42 -140.7(7) . . . . ?
C52 C42 O42 C13 -101.5(8) . . . . ?
C32 C42 O42 C13 139.1(7) . . . . ?
O54 C14 O43 C43 88.8(7) . . . . ?
C24 C14 O43 C43 -148.6(6) . . . . ?
C33 C43 O43 C14 112.7(7) . . . . ?
C53 C43 O43 C14 -124.2(7) . . . . ?
O55 C15 O44 C44 106.2(8) . . . . ?
C25 C15 O44 C44 -134.1(7) . . . . ?
C34 C44 O44 C15 141.0(6) . . . . ?
C54 C44 O44 C15 -102.9(7) . . . . ?
O56 C16 O45 C45 98.8(9) . . . . ?
C26 C16 O45 C45 -140.9(7) . . . . ?
C35 C45 O45 C16 132.4(7) . . . . ?
C55 C45 O45 C16 -107.7(8) . . . . ?
O57 C17 O46 C46 95.8(8) . . . . ?
C27 C17 O46 C46 -140.5(7) . . . . ?
C36 C46 O46 C17 129.2(8) . . . . ?
C56 C46 O46 C17 -108.9(8) . . . . ?
O51 C11 O47 C47 120.2(7) . . . . ?
C21 C11 O47 C47 -119.3(8) . . . . ?
C37 C47 O47 C11 146.1(7) . . . . ?
C57 C47 O47 C11 -94.2(8) . . . . ?
O47 C11 O51 C51 58.2(9) . . . . ?
C21 C11 O51 C51 -64.3(9) . . . . ?
C41 C51 O51 C11 60.5(8) . . . . ?
C61 C51 O51 C11 -174.5(6) . . . . ?
O41 C12 O52 C52 57.1(8) . . . . ?
C22 C12 O52 C52 -62.7(7) . . . . ?
C62 C52 O52 C12 -159.8(6) . . . . ?
C42 C52 O52 C12 74.7(7) . . . . ?
O42 C13 O53 C53 58.6(9) . . . . ?
C23 C13 O53 C53 -64.8(9) . . . . ?
C63 C53 O53 C13 178.5(7) . . . . ?
C43 C53 O53 C13 59.5(9) . . . . ?
O43 C14 O54 C54 64.7(7) . . . . ?
C24 C14 O54 C54 -58.3(8) . . . . ?
C64 C54 O54 C14 -172.0(6) . . . . ?
C44 C54 O54 C14 66.7(7) . . . . ?
O44 C15 O55 C55 56.2(9) . . . . ?
C25 C15 O55 C55 -63.3(8) . . . . ?
C65 C55 O55 C15 -173.3(6) . . . . ?
C45 C55 O55 C15 61.2(8) . . . . ?
O45 C16 O56 C56 59.4(10) . . . . ?
C26 C16 O56 C56 -60.7(10) . . . . ?
C66 C56 O56 C16 -177.2(8) . . . . ?
C46 C56 O56 C16 57.2(10) . . . . ?
O46 C17 O57 C57 63.7(8) . . . . ?
C27 C17 O57 C57 -59.9(8) . . . . ?
C67 C57 O57 C17 -173.3(6) . . . . ?
C47 C57 O57 C17 62.3(8) . . . . ?
C53 C63 O63 C93 174.9(10) . . . . ?
C54 C64 O64 C94 -178.9(7) . . . . ?
C55 C65 O65 C95 -176.5(9) . . . . ?
O66B C66 O66 C96 21(10) . . . . ?
C56 C66 O66 C96 80(3) . . . . ?
O66 C66 O66B C96B -94(12) . . . . ?
C56 C66 O66B C96B 142(3) . . . . ?
C57 C67 O67 C97 -178.0(7) . . . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.062

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.175 234.0 62.7
2 0.000 0.500 0.195 78.2 3.6
3 0.056 0.576 0.433 7.1 0.1
4 0.500 1.000 0.805 78.2 4.1
5 0.500 0.500 0.175 234.2 62.5
6 0.444 0.076 0.567 7.1 0.2
7 0.556 0.924 0.567 7.1 0.2
8 0.944 0.424 0.433 7.1 0.2
_platon_squeeze_details          
;
The residual electron density was assigned one molecule of the pentane solvent [134/4= 34 e per asymmetric unit; one molecule of C5H12 would give 42 e].
;

_shelxl_version_number           2013-4

