# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_111
_database_code_depnum_ccdc_archive 'CCDC 1506340'
_audit_update_record             
;
2016-09-24 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H44 Br2 N2 Ni'
_chemical_formula_weight         843.36

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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   9.6692(2)
_cell_length_b                   15.1682(3)
_cell_length_c                   28.4042(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.927(2)
_cell_angle_gamma                90.00
_cell_volume                     4143.61(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3447
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.60

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    3.173
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7632
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         5.45
_diffrn_reflns_theta_max         71.28
_reflns_number_total             3880
_reflns_number_gt                3447
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1702P)²+30.6662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3880
_refine_ls_number_parameters     234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.1202
_refine_ls_wR_factor_ref         0.3336
_refine_ls_wR_factor_gt          0.3249
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.12172(10) 0.7500 0.0733(6) Uani 1 2 d S . .
Br1 Br 0.3040(3) 0.05136(14) 0.76987(5) 0.2335(16) Uani 1 1 d . . .
C2 C 0.4066(5) 0.1914(4) 0.62314(18) 0.0438(11) Uani 1 1 d . . .
N1 N 0.4308(4) 0.2210(3) 0.70837(15) 0.0434(10) Uani 1 1 d . . .
C9 C 0.5643(5) 0.1896(4) 0.62423(18) 0.0443(12) Uani 1 1 d . . .
H9 H 0.5994 0.1620 0.6543 0.053 Uiso 1 1 calc R . .
C21 C 0.5586(8) 0.3499(5) 0.5990(2) 0.0635(16) Uani 1 1 d . . .
H21 H 0.4776 0.3388 0.5792 0.076 Uiso 1 1 calc R . .
C11 C 0.6520(8) 0.1649(6) 0.5433(2) 0.0715(19) Uani 1 1 d . . .
H11 H 0.6528 0.2257 0.5390 0.086 Uiso 1 1 calc R . .
C3 C 0.3200(6) 0.1797(4) 0.58131(19) 0.0512(13) Uani 1 1 d . . .
H3 H 0.3595 0.1663 0.5537 0.061 Uiso 1 1 calc R . .
C17 C 0.7422(7) 0.3008(5) 0.6541(3) 0.0680(17) Uani 1 1 d . . .
H17 H 0.7870 0.2562 0.6722 0.082 Uiso 1 1 calc R . .
C16 C 0.6228(6) 0.2821(4) 0.62537(19) 0.0474(12) Uani 1 1 d . . .
C5 C 0.1192(7) 0.2072(8) 0.6211(3) 0.090(3) Uani 1 1 d . . .
H5 H 0.0232 0.2129 0.6202 0.108 Uiso 1 1 calc R . .
C1 C 0.3449(6) 0.2110(4) 0.66401(19) 0.0514(13) Uani 1 1 d . . .
C23 C 0.4161(12) 0.3833(5) 0.7040(3) 0.089(3) Uani 1 1 d . . .
H23A H 0.4962 0.4205 0.7033 0.134 Uiso 1 1 calc R . .
H23B H 0.3498 0.4114 0.7220 0.134 Uiso 1 1 calc R . .
H23C H 0.3747 0.3732 0.6723 0.134 Uiso 1 1 calc R . .
C4 C 0.1776(7) 0.1873(5) 0.5796(2) 0.0660(17) Uani 1 1 d . . .
C20 C 0.6140(11) 0.4350(5) 0.6017(3) 0.085(2) Uani 1 1 d . . .
H20 H 0.5697 0.4799 0.5836 0.102 Uiso 1 1 calc R . .
C10 C 0.6131(6) 0.1316(4) 0.5851(2) 0.0538(14) Uani 1 1 d . . .
C19 C 0.7312(11) 0.4528(6) 0.6303(4) 0.093(3) Uani 1 1 d . . .
H19 H 0.7668 0.5098 0.6322 0.111 Uiso 1 1 calc R . .
C6 C 0.2007(7) 0.2187(7) 0.6637(3) 0.084(3) Uani 1 1 d . . .
C14 C 0.6579(14) -0.0138(7) 0.5561(5) 0.119(4) Uani 1 1 d . . .
H14 H 0.6595 -0.0746 0.5606 0.143 Uiso 1 1 calc R . .
C8 C 0.1316(9) 0.2413(13) 0.7084(4) 0.147(6) Uani 1 1 d . . .
H8A H 0.2004 0.2636 0.7322 0.221 Uiso 1 1 calc R . .
H8B H 0.0899 0.1892 0.7199 0.221 Uiso 1 1 calc R . .
H8C H 0.0613 0.2853 0.7010 0.221 Uiso 1 1 calc R . .
C15 C 0.6188(10) 0.0417(6) 0.5916(3) 0.088(2) Uani 1 1 d . . .
H15 H 0.5962 0.0176 0.6199 0.106 Uiso 1 1 calc R . .
C7 C 0.0854(9) 0.1771(8) 0.5336(3) 0.095(3) Uani 1 1 d . . .
H7A H 0.0106 0.1375 0.5381 0.143 Uiso 1 1 calc R . .
H7B H 0.1390 0.1538 0.5098 0.143 Uiso 1 1 calc R . .
H7C H 0.0482 0.2335 0.5236 0.143 Uiso 1 1 calc R . .
C12 C 0.6901(9) 0.1110(7) 0.5075(3) 0.094(3) Uani 1 1 d . . .
H12 H 0.7125 0.1349 0.4791 0.113 Uiso 1 1 calc R . .
C18 C 0.7975(10) 0.3863(7) 0.6567(4) 0.100(3) Uani 1 1 d . . .
H18 H 0.8788 0.3980 0.6761 0.120 Uiso 1 1 calc R . .
C13 C 0.6939(11) 0.0212(8) 0.5148(4) 0.113(4) Uani 1 1 d . . .
H13 H 0.7213 -0.0158 0.4914 0.135 Uiso 1 1 calc R . .
C22 C 0.4592(6) 0.2971(4) 0.72648(19) 0.0483(13) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.988(5) 2_656 ?
Ni1 N1 1.988(5) . ?
Ni1 Br1 2.2956(18) . ?
Ni1 Br1 2.2956(18) 2_656 ?
C2 C3 1.393(7) . ?
C2 C1 1.391(8) . ?
C2 C9 1.522(7) . ?
N1 C22 1.281(7) . ?
N1 C1 1.444(7) . ?
C9 C16 1.513(8) . ?
C9 C10 1.529(7) . ?
C21 C16 1.381(9) . ?
C21 C20 1.396(11) . ?
C11 C10 1.378(10) . ?
C11 C12 1.385(10) . ?
C3 C4 1.377(9) . ?
C17 C16 1.373(9) . ?
C17 C18 1.401(12) . ?
C5 C6 1.387(10) . ?
C5 C4 1.391(11) . ?
C1 C6 1.398(9) . ?
C23 C22 1.495(8) . ?
C4 C7 1.512(9) . ?
C20 C19 1.352(14) . ?
C10 C15 1.377(11) . ?
C19 C18 1.375(14) . ?
C6 C8 1.533(11) . ?
C14 C13 1.366(17) . ?
C14 C15 1.395(13) . ?
C12 C13 1.378(16) . ?
C22 C22 1.480(11) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N1 81.5(3) 2_656 . ?
N1 Ni1 Br1 116.22(13) 2_656 . ?
N1 Ni1 Br1 105.24(14) . . ?
N1 Ni1 Br1 105.24(14) 2_656 2_656 ?
N1 Ni1 Br1 116.22(13) . 2_656 ?
Br1 Ni1 Br1 124.59(16) . 2_656 ?
C3 C2 C1 117.8(5) . . ?
C3 C2 C9 121.9(5) . . ?
C1 C2 C9 120.1(5) . . ?
C22 N1 C1 121.7(5) . . ?
C22 N1 Ni1 113.5(4) . . ?
C1 N1 Ni1 124.6(4) . . ?
C16 C9 C10 114.0(5) . . ?
C16 C9 C2 110.8(5) . . ?
C10 C9 C2 112.3(4) . . ?
C16 C21 C20 120.6(7) . . ?
C10 C11 C12 122.3(8) . . ?
C2 C3 C4 122.0(5) . . ?
C16 C17 C18 120.9(8) . . ?
C21 C16 C17 118.2(6) . . ?
C21 C16 C9 122.2(5) . . ?
C17 C16 C9 119.6(6) . . ?
C6 C5 C4 121.5(6) . . ?
C2 C1 C6 121.8(5) . . ?
C2 C1 N1 119.5(5) . . ?
C6 C1 N1 118.7(5) . . ?
C3 C4 C5 118.7(6) . . ?
C3 C4 C7 121.3(7) . . ?
C5 C4 C7 120.0(7) . . ?
C19 C20 C21 120.7(9) . . ?
C15 C10 C11 117.8(7) . . ?
C15 C10 C9 119.0(6) . . ?
C11 C10 C9 123.2(6) . . ?
C20 C19 C18 119.7(8) . . ?
C5 C6 C1 118.1(6) . . ?
C5 C6 C8 119.6(7) . . ?
C1 C6 C8 122.2(7) . . ?
C13 C14 C15 119.9(10) . . ?
C10 C15 C14 120.8(10) . . ?
C11 C12 C13 118.6(9) . . ?
C19 C18 C17 119.8(8) . . ?
C14 C13 C12 120.6(8) . . ?
N1 C22 C22 115.8(3) . 2_656 ?
N1 C22 C23 125.2(6) . . ?
C22 C22 C23 119.0(4) 2_656 . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        71.28
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         2.263
_refine_diff_density_min         -2.248
_refine_diff_density_rms         0.137
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1496271'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H49 Cl3 N2 Pd'
_chemical_formula_weight         962.72

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.7748(4)
_cell_length_b                   24.3601(8)
_cell_length_c                   18.0013(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.951(4)
_cell_angle_gamma                90
_cell_volume                     4699.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.605
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30323
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.414
_diffrn_reflns_theta_max         29.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10960
_reflns_number_gt                7399
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1283P)²+0.6601P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10960
_refine_ls_number_parameters     538
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.1192
_refine_ls_wR_factor_ref         0.3835
_refine_ls_wR_factor_gt          0.3576
_refine_ls_goodness_of_fit_ref   1.976
_refine_ls_restrained_S_all      1.978
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.17271(5) 0.21773(2) 0.25247(4) 0.0437(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2584(3) 0.27781(9) 0.34054(18) 0.0755(8) Uani 1 1 d . . . . .
C40 C 0.4007(7) 0.1223(3) 0.1450(5) 0.053(2) Uani 1 1 d . . . . .
N2 N 0.0691(5) 0.1700(2) 0.3274(3) 0.0406(14) Uani 1 1 d . . . . .
C2 C -0.0829(7) 0.0891(3) 0.1784(4) 0.0430(17) Uani 1 1 d . . . . .
C39 C 0.2751(7) 0.0919(3) 0.1283(4) 0.0444(17) Uani 1 1 d . . . . .
H39 H 0.2382 0.0910 0.1758 0.053 Uiso 1 1 calc R U . . .
C1 C 0.0033(6) 0.1316(3) 0.2073(4) 0.0404(16) Uani 1 1 d . . . . .
C13 C 0.0738(7) 0.1723(3) 0.4073(4) 0.0433(17) Uani 1 1 d . . . . .
C8 C -0.0981(8) 0.0981(3) 0.3082(5) 0.052(2) Uani 1 1 d . . . . .
C21 C 0.3979(8) 0.1151(3) 0.4464(5) 0.056(2) Uani 1 1 d . . . . .
C33 C 0.0940(6) 0.1583(3) 0.0997(4) 0.0396(15) Uani 1 1 d . . . . .
C9 C -0.0051(6) 0.1357(3) 0.2898(4) 0.0430(17) Uani 1 1 d . . . . .
C27 C 0.2120(9) 0.0536(3) 0.3911(5) 0.060(2) Uani 1 1 d . U . . .
N1 N 0.0837(5) 0.1629(2) 0.1788(4) 0.0390(13) Uani 1 1 d . . . . .
C38 C 0.1828(7) 0.1240(3) 0.0743(5) 0.0464(18) Uani 1 1 d . . . . .
C46 C 0.2884(7) 0.0324(3) 0.1060(5) 0.0484(18) Uani 1 1 d . . . . .
C3 C -0.1169(8) 0.0669(3) 0.1104(5) 0.056(2) Uani 1 1 d . . . . .
H3 H -0.0819 0.0796 0.0685 0.067 Uiso 1 1 calc R U . . .
C20 C 0.2636(7) 0.1113(3) 0.4086(5) 0.0471(18) Uani 1 1 d . . . . .
H20 H 0.2656 0.1291 0.3599 0.057 Uiso 1 1 calc R U . . .
C41 C 0.4615(8) 0.1438(4) 0.0902(6) 0.066(3) Uani 1 1 d . . . . .
H41 H 0.4274 0.1420 0.0407 0.080 Uiso 1 1 calc R U . . .
C7 C -0.1405(8) 0.0697(4) 0.2412(5) 0.0497(19) Uani 1 1 d . . . . .
C51 C 0.1887(10) -0.0019(4) 0.1083(6) 0.065(2) Uani 1 1 d . . . . .
H51 H 0.1117 0.0112 0.1194 0.078 Uiso 1 1 calc R U . . .
C4 C -0.2083(9) 0.0233(4) 0.1038(6) 0.067(3) Uani 1 1 d . . . . .
H4 H -0.2309 0.0076 0.0572 0.080 Uiso 1 1 calc R U . . .
C37 C 0.1849(9) 0.1196(4) -0.0028(5) 0.056(2) Uani 1 1 d . . . . .
H37 H 0.2435 0.0964 -0.0208 0.067 Uiso 1 1 calc R U . . .
C36 C 0.1053(10) 0.1477(4) -0.0533(5) 0.062(2) Uani 1 1 d . . . . .
C16 C 0.0917(9) 0.1759(4) 0.5609(5) 0.064(2) Uani 1 1 d . . . . .
C11 C -0.2411(13) 0.0397(6) 0.3684(7) 0.102(4) Uani 1 1 d . . . . .
H11 H -0.2742 0.0292 0.4119 0.123 Uiso 1 1 calc R U . . .
C35 C 0.0191(9) 0.1823(4) -0.0258(5) 0.064(2) Uani 1 1 d . . . . .
H35 H -0.0357 0.2021 -0.0591 0.077 Uiso 1 1 calc R U . . .
C17 C 0.1778(8) 0.1481(4) 0.5249(5) 0.055(2) Uani 1 1 d . . . . .
H17 H 0.2437 0.1310 0.5533 0.066 Uiso 1 1 calc R U . . .
C18 C 0.1710(7) 0.1444(3) 0.4484(5) 0.0460(18) Uani 1 1 d . . . . .
C34 C 0.0127(8) 0.1881(3) 0.0505(5) 0.055(2) Uani 1 1 d . . . . .
C26 C 0.4639(9) 0.1621(4) 0.4364(6) 0.071(3) Uani 1 1 d . . . . .
H26 H 0.4281 0.1900 0.4060 0.085 Uiso 1 1 calc R U . . .
C30 C 0.1067(17) -0.0520(7) 0.3606(8) 0.138(6) Uani 1 1 d D U . . .
H30 H 0.0795 -0.0879 0.3518 0.165 Uiso 1 1 calc R U . . .
C6 C -0.2281(9) 0.0267(4) 0.2365(5) 0.062(2) Uani 1 1 d . . . . .
C15 C -0.0024(9) 0.2024(4) 0.5193(6) 0.069(3) Uani 1 1 d . . . . .
H15 H -0.0609 0.2216 0.5437 0.082 Uiso 1 1 calc R U . . .
C42 C 0.5826(10) 0.1701(5) 0.1102(9) 0.094(4) Uani 1 1 d . . . . .
H42 H 0.6261 0.1855 0.0733 0.113 Uiso 1 1 calc R U . . .
C47 C 0.4021(8) 0.0099(4) 0.0880(6) 0.060(2) Uani 1 1 d . . . . .
H47 H 0.4721 0.0322 0.0881 0.073 Uiso 1 1 calc R U . . .
C50 C 0.2073(13) -0.0591(5) 0.0927(7) 0.087(4) Uani 1 1 d . . . . .
H50 H 0.1413 -0.0829 0.0978 0.104 Uiso 1 1 calc R U . . .
C55 C 0.1042(12) 0.1750(6) 0.6491(6) 0.093(4) Uani 1 1 d . . . . .
H55A H 0.1325 0.1395 0.6666 0.139 Uiso 1 1 calc R U . . .
H55B H 0.0245 0.1826 0.6661 0.139 Uiso 1 1 calc R U . . .
H55C H 0.1633 0.2024 0.6681 0.139 Uiso 1 1 calc R U . . .
C52 C -0.0859(10) 0.2258(4) 0.0785(7) 0.074(3) Uani 1 1 d . . . . .
H52A H -0.1197 0.2089 0.1202 0.111 Uiso 1 1 calc R U . . .
H52B H -0.1516 0.2319 0.0391 0.111 Uiso 1 1 calc R U . . .
H52C H -0.0483 0.2603 0.0937 0.111 Uiso 1 1 calc R U . . .
C14 C -0.0142(9) 0.2018(4) 0.4424(5) 0.060(2) Uani 1 1 d . . . . .
C43 C 0.6312(10) 0.1718(6) 0.1830(10) 0.102(5) Uani 1 1 d . . . . .
H43 H 0.7083 0.1883 0.1956 0.122 Uiso 1 1 calc R U . . .
C10 C -0.1514(10) 0.0824(4) 0.3713(6) 0.071(3) Uani 1 1 d . . . . .
H10 H -0.1282 0.1001 0.4164 0.086 Uiso 1 1 calc R U . . .
C54 C 0.2574(8) 0.2607(3) 0.1729(5) 0.056(2) Uani 1 1 d . . . . .
H54A H 0.2422 0.2993 0.1784 0.083 Uiso 1 1 calc R U . . .
H54B H 0.2239 0.2490 0.1240 0.083 Uiso 1 1 calc R U . . .
H54C H 0.3457 0.2540 0.1794 0.083 Uiso 1 1 calc R U . . .
C12 C -0.2806(12) 0.0131(5) 0.3013(8) 0.099(4) Uani 1 1 d . . . . .
H12 H -0.3421 -0.0138 0.3001 0.118 Uiso 1 1 calc R U . . .
C29 C 0.1001(12) -0.0255(5) 0.4284(9) 0.102(4) Uani 1 1 d D . . . .
H29 H 0.0609 -0.0427 0.4658 0.123 Uiso 1 1 calc R U . . .
C28 C 0.1498(10) 0.0247(4) 0.4406(8) 0.081(3) Uani 1 1 d . . . . .
H28 H 0.1411 0.0410 0.4864 0.097 Uiso 1 1 calc R U . . .
C45 C 0.4568(9) 0.1234(5) 0.2183(7) 0.081(3) Uani 1 1 d . . . . .
H45 H 0.4190 0.1063 0.2562 0.097 Uiso 1 1 calc R U . . .
C48 C 0.4104(11) -0.0448(4) 0.0704(7) 0.080(3) Uani 1 1 d . . . . .
H48 H 0.4850 -0.0590 0.0569 0.096 Uiso 1 1 calc R U . . .
C19 C -0.1141(11) 0.2333(6) 0.3970(8) 0.102(4) Uani 1 1 d . . . . .
H19A H -0.0779 0.2540 0.3594 0.153 Uiso 1 1 calc R U . . .
H19B H -0.1537 0.2579 0.4289 0.153 Uiso 1 1 calc R U . . .
H19C H -0.1749 0.2082 0.3736 0.153 Uiso 1 1 calc R U . . .
C5 C -0.2619(10) 0.0048(4) 0.1640(6) 0.074(3) Uani 1 1 d . . . . .
H5 H -0.3218 -0.0227 0.1577 0.089 Uiso 1 1 calc R U . . .
C49 C 0.3066(12) -0.0795(4) 0.0726(7) 0.078(3) Uani 1 1 d . . . . .
H49 H 0.3107 -0.1164 0.0597 0.093 Uiso 1 1 calc R U . . .
C25 C 0.5839(11) 0.1683(5) 0.4714(7) 0.081(3) Uani 1 1 d . . . . .
H25 H 0.6254 0.2012 0.4658 0.097 Uiso 1 1 calc R U . . .
C24 C 0.6414(10) 0.1293(5) 0.5124(8) 0.084(3) Uani 1 1 d . . . . .
H24 H 0.7251 0.1325 0.5308 0.101 Uiso 1 1 calc R U . . .
C53 C 0.1092(13) 0.1414(5) -0.1367(6) 0.098(4) Uani 1 1 d . . . . .
H53A H 0.1707 0.1658 -0.1532 0.147 Uiso 1 1 calc R U . . .
H53B H 0.0288 0.1502 -0.1621 0.147 Uiso 1 1 calc R U . . .
H53C H 0.1303 0.1042 -0.1479 0.147 Uiso 1 1 calc R U . . .
C22 C 0.4538(9) 0.0762(4) 0.4920(7) 0.073(3) Uani 1 1 d . . . . .
H22 H 0.4101 0.0440 0.4993 0.088 Uiso 1 1 calc R U . . .
C44 C 0.5720(11) 0.1510(6) 0.2342(9) 0.100(4) Uani 1 1 d . . . . .
H44 H 0.6059 0.1542 0.2837 0.120 Uiso 1 1 calc R U . . .
C23 C 0.5702(12) 0.0818(5) 0.5276(9) 0.102(4) Uani 1 1 d . . . . .
H23 H 0.6030 0.0553 0.5613 0.123 Uiso 1 1 calc R U . . .
C31 C 0.1572(18) -0.0203(6) 0.3069(10) 0.161(7) Uani 1 1 d D U . . .
H31 H 0.1535 -0.0332 0.2581 0.194 Uiso 1 1 calc R U . . .
C32 C 0.2131(13) 0.0301(5) 0.3246(8) 0.102(4) Uani 1 1 d D U . . .
H32 H 0.2530 0.0481 0.2882 0.123 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C54 2.062(8) . ?
Pd1 N1 2.049(6) . ?
Pd1 N2 2.175(6) . ?
Pd1 Cl1 2.281(2) . ?
C40 C45 1.394(14) . ?
C40 C41 1.344(13) . ?
C40 C39 1.545(11) . ?
N2 C9 1.298(9) . ?
N2 C13 1.435(10) . ?
C2 C3 1.353(11) . ?
C2 C7 1.425(10) . ?
C2 C1 1.451(10) . ?
C39 C38 1.532(10) . ?
C39 C46 1.514(11) . ?
C39 H39 0.9800 . ?
C1 N1 1.298(9) . ?
C1 C9 1.500(11) . ?
C13 C18 1.395(11) . ?
C13 C14 1.392(11) . ?
C8 C10 1.379(12) . ?
C8 C7 1.424(11) . ?
C8 C9 1.422(10) . ?
C21 C22 1.354(12) . ?
C21 C26 1.370(13) . ?
C21 C20 1.536(12) . ?
C33 C34 1.386(11) . ?
C33 C38 1.384(11) . ?
C33 N1 1.444(9) . ?
C27 C32 1.329(15) . ?
C27 C28 1.366(15) . ?
C27 C20 1.532(12) . ?
C38 C37 1.394(11) . ?
C46 C51 1.364(12) . ?
C46 C47 1.410(12) . ?
C3 C4 1.446(11) . ?
C3 H3 0.9300 . ?
C20 C18 1.519(10) . ?
C20 H20 0.9800 . ?
C41 C42 1.464(14) . ?
C41 H41 0.9300 . ?
C7 C6 1.406(11) . ?
C51 C50 1.441(15) . ?
C51 H51 0.9300 . ?
C4 C5 1.357(14) . ?
C4 H4 0.9300 . ?
C37 C36 1.366(13) . ?
C37 H37 0.9300 . ?
C36 C35 1.384(14) . ?
C36 C53 1.515(14) . ?
C16 C15 1.359(14) . ?
C16 C17 1.365(12) . ?
C16 C55 1.580(13) . ?
C11 C12 1.398(17) . ?
C11 C10 1.417(15) . ?
C11 H11 0.9300 . ?
C35 C34 1.389(13) . ?
C35 H35 0.9300 . ?
C17 C18 1.374(11) . ?
C17 H17 0.9300 . ?
C34 C52 1.529(13) . ?
C26 C25 1.387(15) . ?
C26 H26 0.9300 . ?
C30 C29 1.389(2) . ?
C30 C31 1.390(2) . ?
C30 H30 0.9300 . ?
C6 C12 1.389(14) . ?
C6 C5 1.423(13) . ?
C15 C14 1.378(14) . ?
C15 H15 0.9300 . ?
C42 C43 1.36(2) . ?
C42 H42 0.9300 . ?
C47 C48 1.375(13) . ?
C47 H47 0.9300 . ?
C50 C49 1.265(16) . ?
C50 H50 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C14 C19 1.494(15) . ?
C43 C44 1.28(2) . ?
C43 H43 0.9300 . ?
C10 H10 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C12 H12 0.9300 . ?
C29 C28 1.344(16) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
C45 C44 1.415(15) . ?
C45 H45 0.9300 . ?
C48 C49 1.405(16) . ?
C48 H48 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C5 H5 0.9300 . ?
C49 H49 0.9300 . ?
C25 C24 1.318(16) . ?
C25 H25 0.9300 . ?
C24 C23 1.431(16) . ?
C24 H24 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C22 C23 1.355(15) . ?
C22 H22 0.9300 . ?
C44 H44 0.9300 . ?
C23 H23 0.9300 . ?
C31 C32 1.391(2) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C54 Pd1 N1 95.4(3) . . ?
C54 Pd1 N2 174.2(3) . . ?
N1 Pd1 N2 79.5(2) . . ?
C54 Pd1 Cl1 88.9(3) . . ?
N1 Pd1 Cl1 175.18(18) . . ?
N2 Pd1 Cl1 96.22(18) . . ?
C45 C40 C41 119.3(9) . . ?
C45 C40 C39 118.5(8) . . ?
C41 C40 C39 121.9(9) . . ?
C9 N2 C13 120.3(6) . . ?
C9 N2 Pd1 110.4(5) . . ?
C13 N2 Pd1 129.3(5) . . ?
C3 C2 C7 119.0(7) . . ?
C3 C2 C1 135.4(7) . . ?
C7 C2 C1 105.5(7) . . ?
C38 C39 C46 113.1(7) . . ?
C38 C39 C40 112.1(6) . . ?
C46 C39 C40 114.0(6) . . ?
C38 C39 H39 105.6 . . ?
C46 C39 H39 105.6 . . ?
C40 C39 H39 105.6 . . ?
N1 C1 C2 134.9(7) . . ?
N1 C1 C9 117.6(7) . . ?
C2 C1 C9 107.5(6) . . ?
C18 C13 C14 121.3(8) . . ?
C18 C13 N2 117.3(6) . . ?
C14 C13 N2 121.3(7) . . ?
C10 C8 C7 116.0(7) . . ?
C10 C8 C9 137.3(8) . . ?
C7 C8 C9 106.7(7) . . ?
C22 C21 C26 117.5(9) . . ?
C22 C21 C20 124.5(8) . . ?
C26 C21 C20 118.0(8) . . ?
C34 C33 C38 121.2(7) . . ?
C34 C33 N1 118.8(7) . . ?
C38 C33 N1 120.0(7) . . ?
N2 C9 C8 134.7(8) . . ?
N2 C9 C1 117.5(7) . . ?
C8 C9 C1 107.7(7) . . ?
C32 C27 C28 114.5(11) . . ?
C32 C27 C20 123.0(10) . . ?
C28 C27 C20 122.2(9) . . ?
C1 N1 C33 117.8(6) . . ?
C1 N1 Pd1 114.4(5) . . ?
C33 N1 Pd1 127.6(4) . . ?
C37 C38 C33 117.3(8) . . ?
C37 C38 C39 121.1(7) . . ?
C33 C38 C39 121.6(7) . . ?
C51 C46 C47 118.3(8) . . ?
C51 C46 C39 118.8(8) . . ?
C47 C46 C39 122.7(7) . . ?
C2 C3 C4 119.1(9) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C21 C20 C18 113.2(7) . . ?
C21 C20 C27 116.8(7) . . ?
C18 C20 C27 110.0(7) . . ?
C21 C20 H20 105.3 . . ?
C18 C20 H20 105.3 . . ?
C27 C20 H20 105.3 . . ?
C40 C41 C42 118.7(11) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C2 C7 C6 123.0(7) . . ?
C2 C7 C8 112.5(7) . . ?
C6 C7 C8 124.5(7) . . ?
C46 C51 C50 117.4(10) . . ?
C46 C51 H51 121.3 . . ?
C50 C51 H51 121.3 . . ?
C5 C4 C3 121.4(9) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C36 C37 C38 123.4(9) . . ?
C36 C37 H37 118.3 . . ?
C38 C37 H37 118.3 . . ?
C37 C36 C35 117.8(9) . . ?
C37 C36 C53 122.0(10) . . ?
C35 C36 C53 120.3(10) . . ?
C15 C16 C17 118.7(9) . . ?
C15 C16 C55 122.7(9) . . ?
C17 C16 C55 118.6(9) . . ?
C12 C11 C10 121.2(10) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C34 C35 C36 121.2(9) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C18 C17 C16 122.7(9) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C13 117.3(7) . . ?
C17 C18 C20 122.6(8) . . ?
C13 C18 C20 120.2(7) . . ?
C35 C34 C33 119.1(8) . . ?
C35 C34 C52 119.6(8) . . ?
C33 C34 C52 121.2(9) . . ?
C21 C26 C25 120.1(10) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C29 C30 C31 114.4(17) . . ?
C29 C30 H30 122.8 . . ?
C31 C30 H30 122.8 . . ?
C12 C6 C7 117.2(9) . . ?
C12 C6 C5 126.4(9) . . ?
C7 C6 C5 116.1(8) . . ?
C16 C15 C14 122.2(8) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C43 C42 C41 119.6(12) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C46 C47 C48 120.6(9) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C49 C50 C51 125.0(10) . . ?
C49 C50 H50 117.5 . . ?
C51 C50 H50 117.5 . . ?
C16 C55 H55A 109.5 . . ?
C16 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C16 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C34 C52 H52A 109.5 . . ?
C34 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C34 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C15 C14 C13 117.8(8) . . ?
C15 C14 C19 122.0(9) . . ?
C13 C14 C19 120.2(9) . . ?
C44 C43 C42 120.8(11) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C8 C10 C11 121.0(10) . . ?
C8 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
Pd1 C54 H54A 109.5 . . ?
Pd1 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Pd1 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C11 C12 C6 120.1(9) . . ?
C11 C12 H12 120.0 . . ?
C6 C12 H12 120.0 . . ?
C28 C29 C30 120.6(15) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C27 C28 C29 125.4(13) . . ?
C27 C28 H28 117.3 . . ?
C29 C28 H28 117.3 . . ?
C40 C45 C44 119.1(11) . . ?
C40 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C49 C48 C47 120.3(10) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C5 C6 121.3(8) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C50 C49 C48 118.1(11) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
C24 C25 C26 122.7(11) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C23 C24 C25 117.3(11) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 H24 121.3 . . ?
C36 C53 H53A 109.5 . . ?
C36 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C36 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C21 C22 C23 123.3(11) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C43 C44 C45 122.3(13) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C24 C23 C22 118.7(11) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C30 C31 C32 121.5(17) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C27 C32 C31 122.9(14) . . ?
C27 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?

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
C45 C40 C39 C38 137.6(9) . . . . ?
C41 C40 C39 C38 -47.8(10) . . . . ?
C45 C40 C39 C46 -92.3(10) . . . . ?
C41 C40 C39 C46 82.3(10) . . . . ?
C3 C2 C1 N1 -3.2(16) . . . . ?
C7 C2 C1 N1 177.6(8) . . . . ?
C3 C2 C1 C9 179.9(9) . . . . ?
C7 C2 C1 C9 0.7(8) . . . . ?
C9 N2 C13 C18 98.9(8) . . . . ?
Pd1 N2 C13 C18 -81.0(8) . . . . ?
C9 N2 C13 C14 -81.8(10) . . . . ?
Pd1 N2 C13 C14 98.2(8) . . . . ?
C13 N2 C9 C8 5.1(13) . . . . ?
Pd1 N2 C9 C8 -175.0(8) . . . . ?
C13 N2 C9 C1 -174.3(6) . . . . ?
Pd1 N2 C9 C1 5.7(8) . . . . ?
C10 C8 C9 N2 1.6(19) . . . . ?
C7 C8 C9 N2 -176.3(8) . . . . ?
C10 C8 C9 C1 -179.0(11) . . . . ?
C7 C8 C9 C1 3.1(9) . . . . ?
N1 C1 C9 N2 -0.4(10) . . . . ?
C2 C1 C9 N2 177.1(6) . . . . ?
N1 C1 C9 C8 -179.9(6) . . . . ?
C2 C1 C9 C8 -2.4(8) . . . . ?
C2 C1 N1 C33 2.1(12) . . . . ?
C9 C1 N1 C33 178.7(6) . . . . ?
C2 C1 N1 Pd1 177.8(7) . . . . ?
C9 C1 N1 Pd1 -5.6(8) . . . . ?
C34 C33 N1 C1 85.0(8) . . . . ?
C38 C33 N1 C1 -94.2(8) . . . . ?
C34 C33 N1 Pd1 -90.0(8) . . . . ?
C38 C33 N1 Pd1 90.8(8) . . . . ?
C34 C33 C38 C37 -1.6(11) . . . . ?
N1 C33 C38 C37 177.6(7) . . . . ?
C34 C33 C38 C39 178.5(7) . . . . ?
N1 C33 C38 C39 -2.3(11) . . . . ?
C46 C39 C38 C37 -45.6(10) . . . . ?
C40 C39 C38 C37 85.0(9) . . . . ?
C46 C39 C38 C33 134.3(7) . . . . ?
C40 C39 C38 C33 -95.1(8) . . . . ?
C38 C39 C46 C51 -66.6(10) . . . . ?
C40 C39 C46 C51 163.8(8) . . . . ?
C38 C39 C46 C47 118.0(9) . . . . ?
C40 C39 C46 C47 -11.6(12) . . . . ?
C7 C2 C3 C4 -1.5(13) . . . . ?
C1 C2 C3 C4 179.4(8) . . . . ?
C22 C21 C20 C18 100.3(10) . . . . ?
C26 C21 C20 C18 -76.4(10) . . . . ?
C22 C21 C20 C27 -28.9(13) . . . . ?
C26 C21 C20 C27 154.3(9) . . . . ?
C32 C27 C20 C21 -96.4(12) . . . . ?
C28 C27 C20 C21 90.4(11) . . . . ?
C32 C27 C20 C18 132.8(11) . . . . ?
C28 C27 C20 C18 -40.4(12) . . . . ?
C45 C40 C41 C42 -2.9(14) . . . . ?
C39 C40 C41 C42 -177.4(8) . . . . ?
C3 C2 C7 C6 2.7(13) . . . . ?
C1 C2 C7 C6 -178.0(8) . . . . ?
C3 C2 C7 C8 -178.1(8) . . . . ?
C1 C2 C7 C8 1.2(9) . . . . ?
C10 C8 C7 C2 178.8(9) . . . . ?
C9 C8 C7 C2 -2.8(10) . . . . ?
C10 C8 C7 C6 -2.0(14) . . . . ?
C9 C8 C7 C6 176.4(9) . . . . ?
C47 C46 C51 C50 0.6(14) . . . . ?
C39 C46 C51 C50 -175.0(9) . . . . ?
C2 C3 C4 C5 1.0(15) . . . . ?
C33 C38 C37 C36 0.7(13) . . . . ?
C39 C38 C37 C36 -179.4(8) . . . . ?
C38 C37 C36 C35 0.4(14) . . . . ?
C38 C37 C36 C53 -179.2(10) . . . . ?
C37 C36 C35 C34 -0.5(14) . . . . ?
C53 C36 C35 C34 179.0(9) . . . . ?
C15 C16 C17 C18 -2.1(14) . . . . ?
C55 C16 C17 C18 176.8(9) . . . . ?
C16 C17 C18 C13 2.5(13) . . . . ?
C16 C17 C18 C20 -177.1(8) . . . . ?
C14 C13 C18 C17 -1.3(12) . . . . ?
N2 C13 C18 C17 178.0(7) . . . . ?
C14 C13 C18 C20 178.3(8) . . . . ?
N2 C13 C18 C20 -2.4(11) . . . . ?
C21 C20 C18 C17 -38.2(11) . . . . ?
C27 C20 C18 C17 94.5(9) . . . . ?
C21 C20 C18 C13 142.3(7) . . . . ?
C27 C20 C18 C13 -85.1(9) . . . . ?
C36 C35 C34 C33 -0.4(13) . . . . ?
C36 C35 C34 C52 -178.7(9) . . . . ?
C38 C33 C34 C35 1.4(12) . . . . ?
N1 C33 C34 C35 -177.7(7) . . . . ?
C38 C33 C34 C52 179.7(8) . . . . ?
N1 C33 C34 C52 0.6(11) . . . . ?
C22 C21 C26 C25 0.9(15) . . . . ?
C20 C21 C26 C25 177.8(9) . . . . ?
C2 C7 C6 C12 -177.7(10) . . . . ?
C8 C7 C6 C12 3.2(16) . . . . ?
C2 C7 C6 C5 -3.1(15) . . . . ?
C8 C7 C6 C5 177.8(9) . . . . ?
C17 C16 C15 C14 0.5(15) . . . . ?
C55 C16 C15 C14 -178.4(11) . . . . ?
C40 C41 C42 C43 0.5(16) . . . . ?
C51 C46 C47 C48 2.5(15) . . . . ?
C39 C46 C47 C48 177.9(9) . . . . ?
C46 C51 C50 C49 -4.6(19) . . . . ?
C16 C15 C14 C13 0.6(15) . . . . ?
C16 C15 C14 C19 -176.9(11) . . . . ?
C18 C13 C14 C15 -0.2(14) . . . . ?
N2 C13 C14 C15 -179.4(8) . . . . ?
C18 C13 C14 C19 177.4(10) . . . . ?
N2 C13 C14 C19 -1.8(14) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C7 C8 C10 C11 1.2(16) . . . . ?
C9 C8 C10 C11 -176.6(11) . . . . ?
C12 C11 C10 C8 -2(2) . . . . ?
C10 C11 C12 C6 3(2) . . . . ?
C7 C6 C12 C11 -3.4(19) . . . . ?
C5 C6 C12 C11 -177.4(13) . . . . ?
C31 C30 C29 C28 -6(2) . . . . ?
C32 C27 C28 C29 4.9(17) . . . . ?
C20 C27 C28 C29 178.6(10) . . . . ?
C30 C29 C28 C27 -2(2) . . . . ?
C41 C40 C45 C44 5.0(16) . . . . ?
C39 C40 C45 C44 179.8(10) . . . . ?
C46 C47 C48 C49 -2.3(17) . . . . ?
C3 C4 C5 C6 -1.5(16) . . . . ?
C12 C6 C5 C4 176.5(12) . . . . ?
C7 C6 C5 C4 2.5(16) . . . . ?
C51 C50 C49 C48 5(2) . . . . ?
C47 C48 C49 C50 -1.4(19) . . . . ?
C21 C26 C25 C24 3.1(18) . . . . ?
C26 C25 C24 C23 -7.5(19) . . . . ?
C26 C21 C22 C23 0.2(17) . . . . ?
C20 C21 C22 C23 -176.6(11) . . . . ?
C42 C43 C44 C45 3(2) . . . . ?
C40 C45 C44 C43 -5(2) . . . . ?
C25 C24 C23 C22 8.1(19) . . . . ?
C21 C22 C23 C24 -5(2) . . . . ?
C29 C30 C31 C32 9(3) . . . . ?
C28 C27 C32 C31 -1(2) . . . . ?
C20 C27 C32 C31 -174.6(13) . . . . ?
C30 C31 C32 C27 -6(3) . . . . ?

_refine_diff_density_max         5.248
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.287



####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1496282'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H47 Cl N2 Pd'
_chemical_formula_weight         781.71

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

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

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

_cell_length_a                   13.1491(6)
_cell_length_b                   19.2193(10)
_cell_length_c                   19.3227(8)
_cell_angle_alpha                105.127(4)
_cell_angle_beta                 109.315(4)
_cell_angle_gamma                96.896(4)
_cell_volume                     4333.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    7915
_cell_measurement_theta_min      3.9030
_cell_measurement_theta_max      69.7190

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    4.250
_shelx_estimated_absorpt_T_min   0.343
_shelx_estimated_absorpt_T_max   0.416
_exptl_absorpt_correction_T_min  0.14956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9149
_diffrn_reflns_number            28063
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.585
_diffrn_reflns_theta_max         69.944
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             15681
_reflns_number_gt                11646
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro (Agilent Technologies)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-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)+(0.0921P)²+11.3667P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15681
_refine_ls_number_parameters     933
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2380
_refine_ls_wR_factor_gt          0.2273
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.09788(4) 0.70384(3) 0.75115(3) 0.05794(16) Uani 1 1 d . . . . .
Pd2 Pd 0.02862(4) 0.18610(3) 0.76496(3) 0.06142(17) Uani 1 1 d . . . . .
Cl1 Cl 0.24503(17) 0.65982(12) 0.81133(13) 0.0786(5) Uani 1 1 d . . . . .
Cl2 Cl 0.0357(2) 0.07009(13) 0.70202(15) 0.0913(6) Uani 1 1 d . . . . .
N2 N 0.1889(5) 0.8069(3) 0.7563(3) 0.0570(13) Uani 1 1 d . . . . .
N1 N -0.0258(5) 0.7528(3) 0.7003(3) 0.0594(14) Uani 1 1 d . . . . .
C33 C 0.2960(6) 0.8652(4) 0.9188(4) 0.0580(16) Uani 1 1 d . . . . .
H33 H 0.2345 0.8215 0.8967 0.070 Uiso 1 1 calc R U . . .
C30 C 0.3620(6) 0.8540(4) 0.8670(4) 0.0561(15) Uani 1 1 d . . . . .
N4 N 0.0073(5) 0.2896(4) 0.8148(3) 0.0617(14) Uani 1 1 d . . . . .
N3 N -0.1410(5) 0.1622(3) 0.7537(3) 0.0603(14) Uani 1 1 d . . . . .
C29 C 0.4765(6) 0.8692(4) 0.8970(4) 0.0604(16) Uani 1 1 d . . . . .
H29 H 0.5148 0.8883 0.9503 0.073 Uiso 1 1 calc R U . . .
C77 C -0.2587(6) 0.0573(4) 0.6408(4) 0.0604(16) Uani 1 1 d . . . . .
C25 C 0.3053(6) 0.8268(4) 0.7862(4) 0.0565(15) Uani 1 1 d . . . . .
C52 C 0.1682(6) 0.3740(4) 0.9218(5) 0.0641(18) Uani 1 1 d . . . . .
C62 C 0.0615(6) 0.3397(4) 0.9990(4) 0.0637(17) Uani 1 1 d . . . . .
C32 C 0.6611(7) 0.8710(6) 0.8835(5) 0.084(2) Uani 1 1 d . . . . .
H32A H 0.6899 0.8668 0.8434 0.126 Uiso 1 1 calc R U . . .
H32B H 0.6824 0.8354 0.9092 0.126 Uiso 1 1 calc R U . . .
H32C H 0.6901 0.9199 0.9203 0.126 Uiso 1 1 calc R U . . .
C47 C -0.0045(6) 0.6041(5) 0.7367(5) 0.075(2) Uani 1 1 d . . . . .
H47A H 0.0405 0.5717 0.7546 0.113 Uiso 1 1 calc R U . . .
H47B H -0.0502 0.5809 0.6829 0.113 Uiso 1 1 calc R U . . .
H47C H -0.0505 0.6141 0.7660 0.113 Uiso 1 1 calc R U . . .
C28 C 0.5355(6) 0.8563(4) 0.8482(5) 0.0659(18) Uani 1 1 d . . . . .
C93 C 0.1998(6) 0.2163(5) 0.7856(5) 0.079(2) Uani 1 1 d . . . . .
H93A H 0.2187 0.1783 0.7520 0.119 Uiso 1 1 calc R U . . .
H93B H 0.2431 0.2223 0.8385 0.119 Uiso 1 1 calc R U . . .
H93C H 0.2148 0.2621 0.7756 0.119 Uiso 1 1 calc R U . . .
C40 C 0.2433(6) 0.9319(5) 0.9159(4) 0.0680(19) Uani 1 1 d . . . . .
C24 C 0.1702(7) 0.9163(5) 0.7147(5) 0.077(2) Uani 1 1 d . . . . .
H24A H 0.1382 0.9546 0.7361 0.115 Uiso 1 1 calc R U . . .
H24B H 0.1512 0.9093 0.6605 0.115 Uiso 1 1 calc R U . . .
H24C H 0.2493 0.9303 0.7408 0.115 Uiso 1 1 calc R U . . .
C69 C -0.1732(6) 0.2186(4) 0.7823(4) 0.0604(16) Uani 1 1 d . . . . .
C51 C 0.2557(7) 0.4366(4) 0.9504(5) 0.0699(19) Uani 1 1 d . . . . .
H51 H 0.3074 0.4486 1.0006 0.084 Uiso 1 1 calc R U . . .
C11 C -0.2357(13) 0.4304(9) 0.3832(9) 0.154(7) Uani 1 1 d D . . . .
H11 H -0.2524 0.3833 0.3478 0.185 Uiso 1 1 calc R U . . .
C81 C -0.2688(7) 0.0566(4) 0.5082(4) 0.0645(18) Uani 1 1 d . . . . .
C55 C 0.1566(6) 0.3264(4) 0.9716(4) 0.0618(17) Uani 1 1 d . . . . .
H55 H 0.1346 0.2749 0.9375 0.074 Uiso 1 1 calc R U . . .
C73 C -0.2171(7) 0.0490(5) 0.7719(6) 0.073(2) Uani 1 1 d . . . . .
C56 C 0.2645(7) 0.3327(5) 1.0378(5) 0.0688(19) Uani 1 1 d . . . . .
C35 C 0.4032(7) 0.9306(5) 1.0635(5) 0.077(2) Uani 1 1 d . . . . .
H35 H 0.3894 0.9751 1.0564 0.092 Uiso 1 1 calc R U . . .
C94 C 0.0934(6) 0.3564(4) 0.8464(4) 0.0653(18) Uani 1 1 d . . . . .
C48 C 0.1039(7) 0.3986(5) 0.7991(5) 0.073(2) Uani 1 1 d . . . . .
C7 C -0.1262(7) 0.6522(5) 0.5464(5) 0.076(2) Uani 1 1 d . . . . .
H7 H -0.0526 0.6532 0.5822 0.091 Uiso 1 1 calc R U . . .
C26 C 0.3648(6) 0.8169(4) 0.7380(5) 0.0662(19) Uani 1 1 d . . . . .
C31 C 0.3065(7) 0.7867(5) 0.6528(5) 0.080(2) Uani 1 1 d . . . . .
H31A H 0.2631 0.8199 0.6351 0.120 Uiso 1 1 calc R U . . .
H31B H 0.2589 0.7393 0.6392 0.120 Uiso 1 1 calc R U . . .
H31C H 0.3597 0.7814 0.6288 0.120 Uiso 1 1 calc R U . . .
C72 C -0.2087(6) 0.0891(4) 0.7214(4) 0.0632(17) Uani 1 1 d . . . . .
C34 C 0.3618(6) 0.8671(4) 1.0014(4) 0.0616(17) Uani 1 1 d . . . . .
C71 C -0.2829(6) 0.2168(5) 0.7893(5) 0.078(2) Uani 1 1 d . . . . .
H71A H -0.3302 0.1686 0.7600 0.117 Uiso 1 1 calc R U . . .
H71B H -0.3157 0.2532 0.7696 0.117 Uiso 1 1 calc R U . . .
H71C H -0.2734 0.2276 0.8427 0.117 Uiso 1 1 calc R U . . .
C76 C -0.3174(6) -0.0166(4) 0.6104(4) 0.0655(18) Uani 1 1 d . . . . .
H76 H -0.3523 -0.0378 0.5570 0.079 Uiso 1 1 calc R U . . .
C27 C 0.4779(7) 0.8299(5) 0.7700(5) 0.071(2) Uani 1 1 d . . . . .
H27 H 0.5166 0.8203 0.7374 0.085 Uiso 1 1 calc R U . . .
C74 C -0.2759(7) -0.0251(5) 0.7370(5) 0.075(2) Uani 1 1 d . . . . .
H74 H -0.2820 -0.0528 0.7689 0.090 Uiso 1 1 calc R U . . .
C80 C -0.2489(6) 0.1035(4) 0.5907(4) 0.0613(17) Uani 1 1 d . . . . .
H80 H -0.1725 0.1327 0.6134 0.074 Uiso 1 1 calc R U . . .
C68 C -0.0910(6) 0.2925(4) 0.8120(4) 0.0636(17) Uani 1 1 d . . . . .
C1 C -0.1415(6) 0.7183(4) 0.6725(4) 0.0638(17) Uani 1 1 d . . . . .
C14 C -0.1082(7) 0.7099(5) 0.5119(5) 0.076(2) Uani 1 1 d . . . . .
C4 C -0.3670(7) 0.6578(7) 0.6183(7) 0.096(3) Uani 1 1 d . . . . .
C70 C -0.1281(7) 0.3622(5) 0.8373(5) 0.084(2) Uani 1 1 d . . . . .
H70A H -0.0665 0.4039 0.8576 0.125 Uiso 1 1 calc R U . . .
H70B H -0.1565 0.3601 0.8767 0.125 Uiso 1 1 calc R U . . .
H70C H -0.1851 0.3673 0.7937 0.125 Uiso 1 1 calc R U . . .
C21 C 0.0060(6) 0.8177(4) 0.6978(4) 0.0622(17) Uani 1 1 d . . . . .
C66 C -0.0407(9) 0.4185(6) 1.0525(6) 0.095(3) Uani 1 1 d . . . . .
H66 H -0.0499 0.4660 1.0718 0.113 Uiso 1 1 calc R U . . .
C2 C -0.1976(7) 0.7325(5) 0.7232(5) 0.075(2) Uani 1 1 d . . . . .
C22 C 0.1268(6) 0.8456(4) 0.7250(4) 0.0572(15) Uani 1 1 d . . . . .
C3 C -0.3101(7) 0.7018(5) 0.6939(6) 0.081(2) Uani 1 1 d . . . . .
H3 H -0.3486 0.7113 0.7267 0.098 Uiso 1 1 calc R U . . .
C79 C -0.3862(8) -0.1392(5) 0.6224(6) 0.087(3) Uani 1 1 d . . . . .
H79A H -0.4601 -0.1432 0.6215 0.130 Uiso 1 1 calc R U . . .
H79B H -0.3484 -0.1671 0.6531 0.130 Uiso 1 1 calc R U . . .
H79C H -0.3889 -0.1582 0.5706 0.130 Uiso 1 1 calc R U . . .
C45 C 0.1399(8) 0.9296(6) 0.9204(6) 0.095(3) Uani 1 1 d . . . . .
H45 H 0.1039 0.8888 0.9275 0.114 Uiso 1 1 calc R U . . .
C36 C 0.4651(8) 0.9299(6) 1.1369(5) 0.092(3) Uani 1 1 d . . . . .
H36 H 0.4922 0.9734 1.1788 0.111 Uiso 1 1 calc R U . . .
C75 C -0.3254(7) -0.0594(5) 0.6571(5) 0.071(2) Uani 1 1 d . . . . .
C19 C -0.0004(8) 0.7345(6) 0.5135(6) 0.088(3) Uani 1 1 d . . . . .
H19 H 0.0579 0.7146 0.5363 0.106 Uiso 1 1 calc R U . . .
C86 C -0.1836(7) 0.0248(5) 0.4957(5) 0.078(2) Uani 1 1 d . . . . .
H86 H -0.1173 0.0323 0.5369 0.093 Uiso 1 1 calc R U . . .
C82 C -0.3641(8) 0.0441(5) 0.4461(5) 0.081(2) Uani 1 1 d . . . . .
H82 H -0.4216 0.0650 0.4530 0.097 Uiso 1 1 calc R U . . .
C49 C 0.1911(8) 0.4600(5) 0.8307(5) 0.078(2) Uani 1 1 d . . . . .
H49 H 0.1985 0.4884 0.7996 0.094 Uiso 1 1 calc R U . . .
C50 C 0.2675(7) 0.4816(5) 0.9055(6) 0.081(2) Uani 1 1 d . . . . .
C6 C -0.1937(6) 0.6696(5) 0.5969(5) 0.0687(19) Uani 1 1 d . . . . .
C64 C -0.0957(9) 0.2887(7) 1.0240(7) 0.101(3) Uani 1 1 d . . . . .
H64 H -0.1421 0.2478 1.0234 0.121 Uiso 1 1 calc R U . . .
C23 C -0.0699(7) 0.8633(5) 0.6688(6) 0.088(3) Uani 1 1 d . . . . .
H23A H -0.0596 0.8727 0.6249 0.131 Uiso 1 1 calc R U . . .
H23B H -0.0546 0.9094 0.7089 0.131 Uiso 1 1 calc R U . . .
H23C H -0.1449 0.8374 0.6538 0.131 Uiso 1 1 calc R U . . .
C39 C 0.3819(8) 0.8017(5) 1.0131(5) 0.081(2) Uani 1 1 d . . . . .
H39 H 0.3535 0.7579 0.9717 0.097 Uiso 1 1 calc R U . . .
C65 C -0.1125(9) 0.3570(8) 1.0501(6) 0.106(4) Uani 1 1 d . . . . .
H65 H -0.1711 0.3632 1.0662 0.128 Uiso 1 1 calc R U . . .
C83 C -0.3774(10) 0.0001(6) 0.3717(5) 0.097(3) Uani 1 1 d . . . . .
H83 H -0.4434 -0.0082 0.3300 0.116 Uiso 1 1 calc R U . . .
C78 C -0.1646(8) 0.0801(6) 0.8548(6) 0.095(3) Uani 1 1 d . . . . .
H78A H -0.0863 0.0964 0.8692 0.142 Uiso 1 1 calc R U . . .
H78B H -0.1782 0.0433 0.8780 0.142 Uiso 1 1 calc R U . . .
H78C H -0.1942 0.1215 0.8726 0.142 Uiso 1 1 calc R U . . .
C37 C 0.4863(9) 0.8628(7) 1.1468(6) 0.103(3) Uani 1 1 d . . . . .
H37 H 0.5295 0.8615 1.1953 0.123 Uiso 1 1 calc R U . . .
C87 C -0.3231(8) 0.1576(5) 0.5922(4) 0.074(2) Uani 1 1 d . . . . .
C41 C 0.2980(8) 0.9951(5) 0.9089(5) 0.078(2) Uani 1 1 d . . . . .
H41 H 0.3685 0.9980 0.9077 0.093 Uiso 1 1 calc R U . . .
C63 C -0.0097(7) 0.2786(6) 0.9981(5) 0.083(2) Uani 1 1 d . . . . .
H63 H 0.0005 0.2312 0.9801 0.100 Uiso 1 1 calc R U . . .
C17 C -0.0671(12) 0.8184(7) 0.4437(7) 0.117(4) Uani 1 1 d . . . . .
H17 H -0.0534 0.8529 0.4201 0.140 Uiso 1 1 calc R U . . .
C67 C 0.0435(7) 0.4083(5) 1.0265(5) 0.080(2) Uani 1 1 d . . . . .
H67 H 0.0898 0.4495 1.0275 0.096 Uiso 1 1 calc R U . . .
C54 C 0.3640(9) 0.5470(6) 0.9379(7) 0.109(4) Uani 1 1 d . . . . .
H54A H 0.3742 0.5737 0.9900 0.163 Uiso 1 1 calc R U . . .
H54B H 0.3497 0.5790 0.9067 0.163 Uiso 1 1 calc R U . . .
H54C H 0.4297 0.5301 0.9375 0.163 Uiso 1 1 calc R U . . .
C5 C -0.3074(7) 0.6401(6) 0.5698(6) 0.087(3) Uani 1 1 d . . . . .
H5 H -0.3442 0.6085 0.5192 0.104 Uiso 1 1 calc R U . . .
C85 C -0.1980(10) -0.0172(6) 0.4231(7) 0.098(3) Uani 1 1 d . . . . .
H85 H -0.1404 -0.0378 0.4159 0.118 Uiso 1 1 calc R U . . .
C20 C -0.1374(8) 0.7784(6) 0.8060(5) 0.095(3) Uani 1 1 d . . . . .
H20A H -0.0712 0.7621 0.8273 0.143 Uiso 1 1 calc R U . . .
H20B H -0.1838 0.7733 0.8345 0.143 Uiso 1 1 calc R U . . .
H20C H -0.1183 0.8294 0.8096 0.143 Uiso 1 1 calc R U . . .
C44 C 0.0906(10) 0.9896(9) 0.9143(8) 0.131(5) Uani 1 1 d . . . . .
H44 H 0.0199 0.9876 0.9149 0.157 Uiso 1 1 calc R U . . .
C8 C -0.1674(8) 0.5737(6) 0.4882(5) 0.086(3) Uani 1 1 d D . . . .
C84 C -0.2930(11) -0.0304(6) 0.3609(6) 0.096(3) Uani 1 1 d . . . . .
H84 H -0.3005 -0.0596 0.3120 0.115 Uiso 1 1 calc R U . . .
C92 C -0.2885(11) 0.2285(6) 0.5911(6) 0.103(3) Uani 1 1 d . . . . .
H92 H -0.2190 0.2427 0.5901 0.123 Uiso 1 1 calc R U . . .
C61 C 0.2874(9) 0.3741(7) 1.1140(6) 0.103(3) Uani 1 1 d . . . . .
H61 H 0.2358 0.3985 1.1267 0.124 Uiso 1 1 calc R U . . .
C53 C 0.0267(10) 0.3767(6) 0.7156(5) 0.099(3) Uani 1 1 d . . . . .
H53A H 0.0306 0.3283 0.6882 0.148 Uiso 1 1 calc R U . . .
H53B H 0.0479 0.4117 0.6926 0.148 Uiso 1 1 calc R U . . .
H53C H -0.0477 0.3762 0.7129 0.148 Uiso 1 1 calc R U . . .
C57 C 0.3416(8) 0.2963(6) 1.0222(7) 0.095(3) Uani 1 1 d . . . . .
H57 H 0.3267 0.2672 0.9718 0.114 Uiso 1 1 calc R U . . .
C42 C 0.2456(11) 1.0541(6) 0.9038(6) 0.105(3) Uani 1 1 d . . . . .
H42 H 0.2814 1.0956 0.8979 0.126 Uiso 1 1 calc R U . . .
C38 C 0.4442(9) 0.8007(7) 1.0862(6) 0.098(3) Uani 1 1 d . . . . .
H38 H 0.4569 0.7560 1.0932 0.118 Uiso 1 1 calc R U . . .
C89 C -0.4938(11) 0.1906(9) 0.5922(7) 0.123(4) Uani 1 1 d . . . . .
H89 H -0.5650 0.1768 0.5906 0.147 Uiso 1 1 calc R U . . .
C60 C 0.3891(10) 0.3790(8) 1.1718(7) 0.119(4) Uani 1 1 d . . . . .
H60 H 0.4049 0.4069 1.2228 0.143 Uiso 1 1 calc R U . . .
C46 C -0.4902(8) 0.6250(9) 0.5846(8) 0.141(5) Uani 1 1 d . . . . .
H46A H -0.5031 0.5737 0.5810 0.211 Uiso 1 1 calc R U . . .
H46B H -0.5219 0.6294 0.5339 0.211 Uiso 1 1 calc R U . . .
H46C H -0.5237 0.6511 0.6175 0.211 Uiso 1 1 calc R U . . .
C88 C -0.4273(8) 0.1396(6) 0.5932(6) 0.090(3) Uani 1 1 d . . . . .
H88 H -0.4532 0.0929 0.5944 0.108 Uiso 1 1 calc R U . . .
C58 C 0.4410(9) 0.3018(7) 1.0797(9) 0.107(4) Uani 1 1 d . . . . .
H58 H 0.4924 0.2769 1.0675 0.129 Uiso 1 1 calc R U . . .
C59 C 0.4643(9) 0.3433(8) 1.1539(9) 0.115(4) Uani 1 1 d . . . . .
H59 H 0.5318 0.3472 1.1924 0.138 Uiso 1 1 calc R U . . .
C91 C -0.3576(16) 0.2788(7) 0.5915(8) 0.138(5) Uani 1 1 d . . . . .
H91 H -0.3328 0.3257 0.5901 0.166 Uiso 1 1 calc R U . . .
C90 C -0.4561(15) 0.2619(10) 0.5936(9) 0.145(6) Uani 1 1 d . . . . .
H90 H -0.4994 0.2966 0.5960 0.174 Uiso 1 1 calc R U . . .
C43 C 0.1462(11) 1.0520(8) 0.9073(8) 0.120(4) Uani 1 1 d . . . . .
H43 H 0.1138 1.0922 0.9051 0.145 Uiso 1 1 calc R U . . .
C18 C 0.0158(10) 0.7884(7) 0.4805(7) 0.107(3) Uani 1 1 d . . . . .
H18 H 0.0868 0.8052 0.4834 0.129 Uiso 1 1 calc R U . . .
C16 C -0.1722(12) 0.7959(9) 0.4428(8) 0.139(5) Uani 1 1 d . . . . .
H16 H -0.2297 0.8160 0.4189 0.166 Uiso 1 1 calc R U . . .
C10 C -0.1864(15) 0.4420(8) 0.4622(9) 0.165(7) Uani 1 1 d D . . . .
H10 H -0.1760 0.4026 0.4812 0.198 Uiso 1 1 calc R U . . .
C13 C -0.2238(13) 0.5587(8) 0.4093(5) 0.154(6) Uani 1 1 d D . . . .
H13 H -0.2375 0.5982 0.3911 0.184 Uiso 1 1 calc R U . . .
C15 C -0.1916(9) 0.7433(7) 0.4774(6) 0.109(4) Uani 1 1 d . . . . .
H15 H -0.2617 0.7300 0.4777 0.130 Uiso 1 1 calc R U . . .
C12 C -0.2595(16) 0.4901(9) 0.3580(9) 0.187(10) Uani 1 1 d D . . . .
H12 H -0.2999 0.4827 0.3060 0.224 Uiso 1 1 calc R U . . .
C9 C -0.1535(14) 0.5141(8) 0.5115(9) 0.144(5) Uani 1 1 d . . . . .
H9 H -0.1194 0.5220 0.5643 0.173 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.071(6) . ?
Pd1 C47 2.101(7) . ?
Pd1 N2 2.149(6) . ?
Pd1 Cl1 2.287(2) . ?
Pd2 N4 2.068(6) . ?
Pd2 C93 2.130(7) . ?
Pd2 N3 2.148(6) . ?
Pd2 Cl2 2.273(2) . ?
N2 C22 1.281(9) . ?
N2 C25 1.408(9) . ?
N1 C21 1.286(9) . ?
N1 C1 1.440(9) . ?
C33 C30 1.520(9) . ?
C33 C34 1.532(10) . ?
C33 C40 1.533(10) . ?
C33 H33 0.9800 . ?
C30 C29 1.384(9) . ?
C30 C25 1.406(10) . ?
N4 C68 1.284(9) . ?
N4 C94 1.445(10) . ?
N3 C69 1.268(9) . ?
N3 C72 1.425(9) . ?
C29 C28 1.400(10) . ?
C29 H29 0.9300 . ?
C77 C76 1.400(10) . ?
C77 C72 1.401(10) . ?
C77 C80 1.498(10) . ?
C25 C26 1.393(9) . ?
C52 C94 1.385(10) . ?
C52 C51 1.406(11) . ?
C52 C55 1.521(10) . ?
C62 C67 1.368(12) . ?
C62 C63 1.403(12) . ?
C62 C55 1.534(10) . ?
C32 C28 1.520(11) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C28 C27 1.366(11) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C40 C45 1.386(11) . ?
C40 C41 1.397(12) . ?
C24 C22 1.497(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C69 C71 1.489(10) . ?
C69 C68 1.520(11) . ?
C51 C50 1.404(12) . ?
C51 H51 0.9300 . ?
C11 C10 1.390(2) . ?
C11 C12 1.390(2) . ?
C11 H11 0.9300 . ?
C81 C82 1.360(11) . ?
C81 C86 1.396(11) . ?
C81 C80 1.529(10) . ?
C55 C56 1.529(10) . ?
C55 H55 0.9800 . ?
C73 C74 1.404(12) . ?
C73 C72 1.414(10) . ?
C73 C78 1.439(13) . ?
C56 C57 1.367(13) . ?
C56 C61 1.390(13) . ?
C35 C34 1.367(11) . ?
C35 C36 1.387(12) . ?
C35 H35 0.9300 . ?
C94 C48 1.396(11) . ?
C48 C49 1.385(12) . ?
C48 C53 1.507(12) . ?
C7 C14 1.470(12) . ?
C7 C6 1.525(11) . ?
C7 C8 1.532(12) . ?
C7 H7 0.9800 . ?
C26 C27 1.370(11) . ?
C26 C31 1.483(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C34 C39 1.374(12) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C76 C75 1.390(11) . ?
C76 H76 0.9300 . ?
C27 H27 0.9300 . ?
C74 C75 1.394(11) . ?
C74 H74 0.9300 . ?
C80 C87 1.510(11) . ?
C80 H80 0.9800 . ?
C68 C70 1.499(11) . ?
C1 C6 1.396(11) . ?
C1 C2 1.403(11) . ?
C14 C15 1.402(14) . ?
C14 C19 1.427(12) . ?
C4 C3 1.374(14) . ?
C4 C5 1.413(14) . ?
C4 C46 1.512(13) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C21 C23 1.473(11) . ?
C21 C22 1.478(10) . ?
C66 C67 1.374(12) . ?
C66 C65 1.401(15) . ?
C66 H66 0.9300 . ?
C2 C3 1.385(11) . ?
C2 C20 1.491(12) . ?
C3 H3 0.9300 . ?
C79 C75 1.501(12) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C45 C44 1.401(16) . ?
C45 H45 0.9300 . ?
C36 C37 1.399(16) . ?
C36 H36 0.9300 . ?
C19 C18 1.379(15) . ?
C19 H19 0.9300 . ?
C86 C85 1.361(13) . ?
C86 H86 0.9300 . ?
C82 C83 1.406(12) . ?
C82 H82 0.9300 . ?
C49 C50 1.377(13) . ?
C49 H49 0.9300 . ?
C50 C54 1.505(12) . ?
C6 C5 1.397(11) . ?
C64 C65 1.352(16) . ?
C64 C63 1.394(13) . ?
C64 H64 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C39 C38 1.385(13) . ?
C39 H39 0.9300 . ?
C65 H65 0.9300 . ?
C83 C84 1.364(15) . ?
C83 H83 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C37 C38 1.337(15) . ?
C37 H37 0.9300 . ?
C87 C88 1.380(13) . ?
C87 C92 1.391(13) . ?
C41 C42 1.404(13) . ?
C41 H41 0.9300 . ?
C63 H63 0.9300 . ?
C17 C18 1.371(17) . ?
C17 C16 1.390(17) . ?
C17 H17 0.9300 . ?
C67 H67 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C5 H5 0.9300 . ?
C85 C84 1.357(15) . ?
C85 H85 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C44 C43 1.390(18) . ?
C44 H44 0.9300 . ?
C8 C13 1.389(2) . ?
C8 C9 1.346(17) . ?
C84 H84 0.9300 . ?
C92 C91 1.404(17) . ?
C92 H92 0.9300 . ?
C61 C60 1.404(14) . ?
C61 H61 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C57 C58 1.377(15) . ?
C57 H57 0.9300 . ?
C42 C43 1.328(17) . ?
C42 H42 0.9300 . ?
C38 H38 0.9300 . ?
C89 C90 1.39(2) . ?
C89 C88 1.390(15) . ?
C89 H89 0.9300 . ?
C60 C59 1.354(18) . ?
C60 H60 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C88 H88 0.9300 . ?
C58 C59 1.357(17) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C91 C90 1.31(2) . ?
C91 H91 0.9300 . ?
C90 H90 0.9300 . ?
C43 H43 0.9300 . ?
C18 H18 0.9300 . ?
C16 C15 1.393(15) . ?
C16 H16 0.9300 . ?
C10 C9 1.382(18) . ?
C10 H10 0.9300 . ?
C13 C12 1.342(18) . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C12 H12 0.9300 . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 C47 97.6(3) . . ?
N1 Pd1 N2 77.0(2) . . ?
C47 Pd1 N2 174.1(3) . . ?
N1 Pd1 Cl1 174.89(18) . . ?
C47 Pd1 Cl1 87.4(2) . . ?
N2 Pd1 Cl1 98.04(17) . . ?
N4 Pd2 C93 98.4(3) . . ?
N4 Pd2 N3 77.8(2) . . ?
C93 Pd2 N3 175.1(3) . . ?
N4 Pd2 Cl2 174.65(17) . . ?
C93 Pd2 Cl2 86.1(2) . . ?
N3 Pd2 Cl2 97.93(18) . . ?
C22 N2 C25 123.8(6) . . ?
C22 N2 Pd1 113.2(5) . . ?
C25 N2 Pd1 122.8(5) . . ?
C21 N1 C1 121.1(6) . . ?
C21 N1 Pd1 116.4(5) . . ?
C1 N1 Pd1 122.4(5) . . ?
C30 C33 C34 112.9(6) . . ?
C30 C33 C40 111.5(6) . . ?
C34 C33 C40 113.1(6) . . ?
C30 C33 H33 106.2 . . ?
C34 C33 H33 106.2 . . ?
C40 C33 H33 106.2 . . ?
C29 C30 C25 118.9(6) . . ?
C29 C30 C33 121.9(6) . . ?
C25 C30 C33 119.1(6) . . ?
C68 N4 C94 120.6(7) . . ?
C68 N4 Pd2 115.7(5) . . ?
C94 N4 Pd2 123.6(5) . . ?
C69 N3 C72 123.2(6) . . ?
C69 N3 Pd2 113.8(5) . . ?
C72 N3 Pd2 122.9(5) . . ?
C30 C29 C28 120.9(7) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C76 C77 C72 118.1(7) . . ?
C76 C77 C80 122.7(7) . . ?
C72 C77 C80 119.2(7) . . ?
C26 C25 C30 119.7(7) . . ?
C26 C25 N2 121.7(7) . . ?
C30 C25 N2 118.5(6) . . ?
C94 C52 C51 118.0(7) . . ?
C94 C52 C55 120.9(7) . . ?
C51 C52 C55 121.1(7) . . ?
C67 C62 C63 117.6(8) . . ?
C67 C62 C55 123.6(7) . . ?
C63 C62 C55 118.7(7) . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Pd1 C47 H47A 109.5 . . ?
Pd1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Pd1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C27 C28 C29 118.6(7) . . ?
C27 C28 C32 122.0(7) . . ?
C29 C28 C32 119.4(7) . . ?
Pd2 C93 H93A 109.5 . . ?
Pd2 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
Pd2 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C45 C40 C41 119.4(8) . . ?
C45 C40 C33 119.6(8) . . ?
C41 C40 C33 120.9(7) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C69 C71 125.0(7) . . ?
N3 C69 C68 116.0(6) . . ?
C71 C69 C68 119.0(7) . . ?
C50 C51 C52 122.0(8) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C10 C11 C12 119.0(14) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C82 C81 C86 117.9(8) . . ?
C82 C81 C80 124.1(8) . . ?
C86 C81 C80 118.0(7) . . ?
C52 C55 C56 114.1(6) . . ?
C52 C55 C62 110.6(6) . . ?
C56 C55 C62 112.9(6) . . ?
C52 C55 H55 106.2 . . ?
C56 C55 H55 106.2 . . ?
C62 C55 H55 106.2 . . ?
C74 C73 C72 116.6(8) . . ?
C74 C73 C78 120.6(7) . . ?
C72 C73 C78 122.8(8) . . ?
C57 C56 C61 118.2(9) . . ?
C57 C56 C55 119.5(8) . . ?
C61 C56 C55 122.3(8) . . ?
C34 C35 C36 121.3(9) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C52 C94 C48 121.8(8) . . ?
C52 C94 N4 118.4(7) . . ?
C48 C94 N4 119.7(7) . . ?
C49 C48 C94 117.6(8) . . ?
C49 C48 C53 120.6(8) . . ?
C94 C48 C53 121.7(8) . . ?
C14 C7 C6 113.0(8) . . ?
C14 C7 C8 113.7(7) . . ?
C6 C7 C8 113.5(7) . . ?
C14 C7 H7 105.2 . . ?
C6 C7 H7 105.2 . . ?
C8 C7 H7 105.2 . . ?
C27 C26 C25 119.5(8) . . ?
C27 C26 C31 119.8(7) . . ?
C25 C26 C31 120.5(7) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C77 C72 C73 121.9(7) . . ?
C77 C72 N3 119.2(6) . . ?
C73 C72 N3 118.7(7) . . ?
C35 C34 C39 118.6(8) . . ?
C35 C34 C33 123.4(8) . . ?
C39 C34 C33 118.0(7) . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C75 C76 C77 122.5(7) . . ?
C75 C76 H76 118.8 . . ?
C77 C76 H76 118.8 . . ?
C28 C27 C26 122.1(7) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C75 C74 C73 123.5(8) . . ?
C75 C74 H74 118.3 . . ?
C73 C74 H74 118.3 . . ?
C77 C80 C87 110.7(6) . . ?
C77 C80 C81 112.5(6) . . ?
C87 C80 C81 112.2(6) . . ?
C77 C80 H80 107.0 . . ?
C87 C80 H80 107.0 . . ?
C81 C80 H80 107.0 . . ?
N4 C68 C70 124.9(8) . . ?
N4 C68 C69 116.2(7) . . ?
C70 C68 C69 118.9(7) . . ?
C6 C1 C2 121.8(7) . . ?
C6 C1 N1 119.3(7) . . ?
C2 C1 N1 118.9(7) . . ?
C15 C14 C19 117.2(9) . . ?
C15 C14 C7 123.6(8) . . ?
C19 C14 C7 119.2(9) . . ?
C3 C4 C5 118.6(8) . . ?
C3 C4 C46 123.5(10) . . ?
C5 C4 C46 117.8(11) . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N1 C21 C23 124.2(7) . . ?
N1 C21 C22 115.9(6) . . ?
C23 C21 C22 119.9(7) . . ?
C67 C66 C65 119.7(10) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C3 C2 C1 117.7(8) . . ?
C3 C2 C20 121.5(8) . . ?
C1 C2 C20 120.8(7) . . ?
N2 C22 C21 117.1(6) . . ?
N2 C22 C24 123.6(7) . . ?
C21 C22 C24 119.3(6) . . ?
C4 C3 C2 122.6(9) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C75 C79 H79A 109.5 . . ?
C75 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C75 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C40 C45 C44 119.0(11) . . ?
C40 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C35 C36 C37 118.9(10) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C76 C75 C74 117.4(7) . . ?
C76 C75 C79 121.0(8) . . ?
C74 C75 C79 121.6(8) . . ?
C18 C19 C14 118.9(10) . . ?
C18 C19 H19 120.6 . . ?
C14 C19 H19 120.6 . . ?
C85 C86 C81 119.8(9) . . ?
C85 C86 H86 120.1 . . ?
C81 C86 H86 120.1 . . ?
C81 C82 C83 121.4(10) . . ?
C81 C82 H82 119.3 . . ?
C83 C82 H82 119.3 . . ?
C50 C49 C48 123.8(8) . . ?
C50 C49 H49 118.1 . . ?
C48 C49 H49 118.1 . . ?
C49 C50 C51 116.7(8) . . ?
C49 C50 C54 123.0(9) . . ?
C51 C50 C54 120.2(9) . . ?
C1 C6 C5 118.3(8) . . ?
C1 C6 C7 119.3(7) . . ?
C5 C6 C7 122.4(8) . . ?
C65 C64 C63 120.9(10) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C34 C39 C38 120.4(9) . . ?
C34 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C64 C65 C66 119.2(9) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
C84 C83 C82 119.7(10) . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C38 C37 C36 119.5(10) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C88 C87 C92 117.1(10) . . ?
C88 C87 C80 122.6(8) . . ?
C92 C87 C80 120.3(9) . . ?
C40 C41 C42 119.3(9) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C64 C63 C62 120.3(10) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C18 C17 C16 118.2(11) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C62 C67 C66 122.2(9) . . ?
C62 C67 H67 118.9 . . ?
C66 C67 H67 118.9 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C6 C5 C4 120.7(9) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C84 C85 C86 122.8(10) . . ?
C84 C85 H85 118.6 . . ?
C86 C85 H85 118.6 . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C43 C44 C45 120.8(11) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C13 C8 C9 115.5(12) . . ?
C13 C8 C7 123.2(10) . . ?
C9 C8 C7 121.3(9) . . ?
C85 C84 C83 118.5(9) . . ?
C85 C84 H84 120.8 . . ?
C83 C84 H84 120.8 . . ?
C87 C92 C91 120.7(13) . . ?
C87 C92 H92 119.7 . . ?
C91 C92 H92 119.7 . . ?
C56 C61 C60 119.4(11) . . ?
C56 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C57 C58 121.5(11) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C43 C42 C41 121.6(12) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C37 C38 C39 121.2(11) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C90 C89 C88 121.4(14) . . ?
C90 C89 H89 119.3 . . ?
C88 C89 H89 119.3 . . ?
C59 C60 C61 120.6(13) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C4 C46 H46A 109.5 . . ?
C4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C87 C88 C89 120.5(12) . . ?
C87 C88 H88 119.8 . . ?
C89 C88 H88 119.8 . . ?
C59 C58 C57 120.4(11) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C60 C59 C58 119.9(11) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C90 C91 C92 122.2(14) . . ?
C90 C91 H91 118.9 . . ?
C92 C91 H91 118.9 . . ?
C91 C90 C89 118.2(13) . . ?
C91 C90 H90 120.9 . . ?
C89 C90 H90 120.9 . . ?
C42 C43 C44 119.8(11) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C17 C18 C19 123.7(11) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C17 C16 C15 120.1(12) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C10 C9 117.8(14) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C8 C13 C12 123.5(14) . . ?
C8 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C16 C15 C14 121.9(10) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C13 C12 C11 119.4(14) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C8 C9 C10 124.4(14) . . ?
C8 C9 H9 117.8 . . ?
C10 C9 H9 117.8 . . ?

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
C34 C33 C30 C29 -20.5(10) . . . . ?
C40 C33 C30 C29 108.2(8) . . . . ?
C34 C33 C30 C25 159.1(6) . . . . ?
C40 C33 C30 C25 -72.2(8) . . . . ?
C25 C30 C29 C28 -1.6(11) . . . . ?
C33 C30 C29 C28 178.0(7) . . . . ?
C29 C30 C25 C26 -1.0(11) . . . . ?
C33 C30 C25 C26 179.4(7) . . . . ?
C29 C30 C25 N2 175.9(6) . . . . ?
C33 C30 C25 N2 -3.7(10) . . . . ?
C22 N2 C25 C26 -77.6(9) . . . . ?
Pd1 N2 C25 C26 97.6(7) . . . . ?
C22 N2 C25 C30 105.6(8) . . . . ?
Pd1 N2 C25 C30 -79.2(7) . . . . ?
C30 C29 C28 C27 1.5(12) . . . . ?
C30 C29 C28 C32 -177.6(8) . . . . ?
C30 C33 C40 C45 144.6(8) . . . . ?
C34 C33 C40 C45 -86.8(9) . . . . ?
C30 C33 C40 C41 -35.6(10) . . . . ?
C34 C33 C40 C41 93.0(8) . . . . ?
C72 N3 C69 C71 2.5(12) . . . . ?
Pd2 N3 C69 C71 -173.9(6) . . . . ?
C72 N3 C69 C68 -178.2(6) . . . . ?
Pd2 N3 C69 C68 5.4(8) . . . . ?
C94 C52 C51 C50 1.2(12) . . . . ?
C55 C52 C51 C50 -179.6(7) . . . . ?
C94 C52 C55 C56 156.6(7) . . . . ?
C51 C52 C55 C56 -22.5(10) . . . . ?
C94 C52 C55 C62 -74.8(9) . . . . ?
C51 C52 C55 C62 106.1(8) . . . . ?
C67 C62 C55 C52 -43.7(10) . . . . ?
C63 C62 C55 C52 138.0(7) . . . . ?
C67 C62 C55 C56 85.5(9) . . . . ?
C63 C62 C55 C56 -92.7(9) . . . . ?
C52 C55 C56 C57 -77.5(10) . . . . ?
C62 C55 C56 C57 155.1(8) . . . . ?
C52 C55 C56 C61 102.7(10) . . . . ?
C62 C55 C56 C61 -24.7(11) . . . . ?
C51 C52 C94 C48 0.6(11) . . . . ?
C55 C52 C94 C48 -178.6(7) . . . . ?
C51 C52 C94 N4 176.1(7) . . . . ?
C55 C52 C94 N4 -3.1(11) . . . . ?
C68 N4 C94 C52 99.8(9) . . . . ?
Pd2 N4 C94 C52 -84.6(8) . . . . ?
C68 N4 C94 C48 -84.5(9) . . . . ?
Pd2 N4 C94 C48 91.0(8) . . . . ?
C52 C94 C48 C49 -1.2(12) . . . . ?
N4 C94 C48 C49 -176.7(7) . . . . ?
C52 C94 C48 C53 176.2(8) . . . . ?
N4 C94 C48 C53 0.7(12) . . . . ?
C30 C25 C26 C27 3.5(11) . . . . ?
N2 C25 C26 C27 -173.2(7) . . . . ?
C30 C25 C26 C31 178.5(7) . . . . ?
N2 C25 C26 C31 1.8(11) . . . . ?
C76 C77 C72 C73 -0.5(11) . . . . ?
C80 C77 C72 C73 178.5(7) . . . . ?
C76 C77 C72 N3 174.9(7) . . . . ?
C80 C77 C72 N3 -6.0(10) . . . . ?
C74 C73 C72 C77 1.5(11) . . . . ?
C78 C73 C72 C77 178.7(8) . . . . ?
C74 C73 C72 N3 -174.0(7) . . . . ?
C78 C73 C72 N3 3.2(12) . . . . ?
C69 N3 C72 C77 102.7(9) . . . . ?
Pd2 N3 C72 C77 -81.3(8) . . . . ?
C69 N3 C72 C73 -81.7(9) . . . . ?
Pd2 N3 C72 C73 94.3(7) . . . . ?
C36 C35 C34 C39 0.7(13) . . . . ?
C36 C35 C34 C33 -178.1(8) . . . . ?
C30 C33 C34 C35 105.9(8) . . . . ?
C40 C33 C34 C35 -22.0(10) . . . . ?
C30 C33 C34 C39 -72.9(9) . . . . ?
C40 C33 C34 C39 159.3(7) . . . . ?
C72 C77 C76 C75 -1.5(12) . . . . ?
C80 C77 C76 C75 179.4(7) . . . . ?
C29 C28 C27 C26 1.2(12) . . . . ?
C32 C28 C27 C26 -179.7(8) . . . . ?
C25 C26 C27 C28 -3.7(12) . . . . ?
C31 C26 C27 C28 -178.7(8) . . . . ?
C72 C73 C74 C75 -0.5(12) . . . . ?
C78 C73 C74 C75 -177.8(8) . . . . ?
C76 C77 C80 C87 104.6(8) . . . . ?
C72 C77 C80 C87 -74.4(9) . . . . ?
C76 C77 C80 C81 -21.9(10) . . . . ?
C72 C77 C80 C81 159.1(7) . . . . ?
C82 C81 C80 C77 103.1(9) . . . . ?
C86 C81 C80 C77 -77.1(9) . . . . ?
C82 C81 C80 C87 -22.6(11) . . . . ?
C86 C81 C80 C87 157.3(8) . . . . ?
C94 N4 C68 C70 2.2(12) . . . . ?
Pd2 N4 C68 C70 -173.7(6) . . . . ?
C94 N4 C68 C69 -176.3(6) . . . . ?
Pd2 N4 C68 C69 7.8(8) . . . . ?
N3 C69 C68 N4 -9.0(10) . . . . ?
C71 C69 C68 N4 170.3(7) . . . . ?
N3 C69 C68 C70 172.3(7) . . . . ?
C71 C69 C68 C70 -8.3(11) . . . . ?
C21 N1 C1 C6 95.4(9) . . . . ?
Pd1 N1 C1 C6 -87.8(8) . . . . ?
C21 N1 C1 C2 -87.0(9) . . . . ?
Pd1 N1 C1 C2 89.8(8) . . . . ?
C6 C7 C14 C15 -44.6(12) . . . . ?
C8 C7 C14 C15 86.7(12) . . . . ?
C6 C7 C14 C19 134.8(8) . . . . ?
C8 C7 C14 C19 -93.9(10) . . . . ?
C1 N1 C21 C23 1.4(12) . . . . ?
Pd1 N1 C21 C23 -175.7(7) . . . . ?
C1 N1 C21 C22 -177.4(6) . . . . ?
Pd1 N1 C21 C22 5.5(9) . . . . ?
C6 C1 C2 C3 -5.8(12) . . . . ?
N1 C1 C2 C3 176.7(7) . . . . ?
C6 C1 C2 C20 173.5(8) . . . . ?
N1 C1 C2 C20 -4.0(12) . . . . ?
C25 N2 C22 C21 -178.8(6) . . . . ?
Pd1 N2 C22 C21 5.6(8) . . . . ?
C25 N2 C22 C24 1.3(11) . . . . ?
Pd1 N2 C22 C24 -174.3(6) . . . . ?
N1 C21 C22 N2 -7.6(10) . . . . ?
C23 C21 C22 N2 173.5(8) . . . . ?
N1 C21 C22 C24 172.3(7) . . . . ?
C23 C21 C22 C24 -6.6(11) . . . . ?
C5 C4 C3 C2 3.4(15) . . . . ?
C46 C4 C3 C2 -178.6(11) . . . . ?
C1 C2 C3 C4 0.9(14) . . . . ?
C20 C2 C3 C4 -178.4(10) . . . . ?
C41 C40 C45 C44 2.9(15) . . . . ?
C33 C40 C45 C44 -177.2(10) . . . . ?
C34 C35 C36 C37 0.7(15) . . . . ?
C77 C76 C75 C74 2.5(12) . . . . ?
C77 C76 C75 C79 -178.1(8) . . . . ?
C73 C74 C75 C76 -1.4(13) . . . . ?
C73 C74 C75 C79 179.2(8) . . . . ?
C15 C14 C19 C18 -0.9(15) . . . . ?
C7 C14 C19 C18 179.6(9) . . . . ?
C82 C81 C86 C85 -0.1(13) . . . . ?
C80 C81 C86 C85 -179.9(8) . . . . ?
C86 C81 C82 C83 0.5(13) . . . . ?
C80 C81 C82 C83 -179.7(8) . . . . ?
C94 C48 C49 C50 0.2(14) . . . . ?
C53 C48 C49 C50 -177.3(9) . . . . ?
C48 C49 C50 C51 1.5(14) . . . . ?
C48 C49 C50 C54 177.8(10) . . . . ?
C52 C51 C50 C49 -2.2(13) . . . . ?
C52 C51 C50 C54 -178.6(9) . . . . ?
C2 C1 C6 C5 6.1(12) . . . . ?
N1 C1 C6 C5 -176.4(7) . . . . ?
C2 C1 C6 C7 -175.6(8) . . . . ?
N1 C1 C6 C7 1.9(11) . . . . ?
C14 C7 C6 C1 -80.3(10) . . . . ?
C8 C7 C6 C1 148.3(8) . . . . ?
C14 C7 C6 C5 98.0(10) . . . . ?
C8 C7 C6 C5 -33.4(12) . . . . ?
C35 C34 C39 C38 -1.0(13) . . . . ?
C33 C34 C39 C38 177.8(8) . . . . ?
C63 C64 C65 C66 -1.5(17) . . . . ?
C67 C66 C65 C64 1.9(16) . . . . ?
C81 C82 C83 C84 -0.5(16) . . . . ?
C35 C36 C37 C38 -1.8(17) . . . . ?
C77 C80 C87 C88 -38.4(11) . . . . ?
C81 C80 C87 C88 88.2(9) . . . . ?
C77 C80 C87 C92 142.9(8) . . . . ?
C81 C80 C87 C92 -90.5(9) . . . . ?
C45 C40 C41 C42 -2.3(13) . . . . ?
C33 C40 C41 C42 177.8(8) . . . . ?
C65 C64 C63 C62 0.4(16) . . . . ?
C67 C62 C63 C64 0.3(13) . . . . ?
C55 C62 C63 C64 178.7(8) . . . . ?
C63 C62 C67 C66 0.1(13) . . . . ?
C55 C62 C67 C66 -178.2(8) . . . . ?
C65 C66 C67 C62 -1.2(15) . . . . ?
C1 C6 C5 C4 -1.6(14) . . . . ?
C7 C6 C5 C4 -179.9(9) . . . . ?
C3 C4 C5 C6 -3.1(15) . . . . ?
C46 C4 C5 C6 178.9(10) . . . . ?
C81 C86 C85 C84 -0.3(15) . . . . ?
C40 C45 C44 C43 -2.9(19) . . . . ?
C14 C7 C8 C13 -24.4(15) . . . . ?
C6 C7 C8 C13 106.7(13) . . . . ?
C14 C7 C8 C9 157.5(12) . . . . ?
C6 C7 C8 C9 -71.4(14) . . . . ?
C86 C85 C84 C83 0.3(16) . . . . ?
C82 C83 C84 C85 0.1(16) . . . . ?
C88 C87 C92 C91 0.4(15) . . . . ?
C80 C87 C92 C91 179.1(10) . . . . ?
C57 C56 C61 C60 1.7(16) . . . . ?
C55 C56 C61 C60 -178.6(10) . . . . ?
C61 C56 C57 C58 -1.8(15) . . . . ?
C55 C56 C57 C58 178.5(9) . . . . ?
C40 C41 C42 C43 1.6(16) . . . . ?
C36 C37 C38 C39 1.5(17) . . . . ?
C34 C39 C38 C37 -0.1(16) . . . . ?
C56 C61 C60 C59 -0.4(19) . . . . ?
C92 C87 C88 C89 0.6(14) . . . . ?
C80 C87 C88 C89 -178.1(9) . . . . ?
C90 C89 C88 C87 -2.7(18) . . . . ?
C56 C57 C58 C59 0.6(18) . . . . ?
C61 C60 C59 C58 -1(2) . . . . ?
C57 C58 C59 C60 0.7(19) . . . . ?
C87 C92 C91 C90 1(2) . . . . ?
C92 C91 C90 C89 -3(2) . . . . ?
C88 C89 C90 C91 4(2) . . . . ?
C41 C42 C43 C44 -2(2) . . . . ?
C45 C44 C43 C42 2(2) . . . . ?
C16 C17 C18 C19 3(2) . . . . ?
C14 C19 C18 C17 -2.1(18) . . . . ?
C18 C17 C16 C15 -1(2) . . . . ?
C12 C11 C10 C9 -6(3) . . . . ?
C9 C8 C13 C12 -2(2) . . . . ?
C7 C8 C13 C12 179.6(15) . . . . ?
C17 C16 C15 C14 -2(2) . . . . ?
C19 C14 C15 C16 3.0(18) . . . . ?
C7 C14 C15 C16 -177.6(12) . . . . ?
C8 C13 C12 C11 -3(3) . . . . ?
C10 C11 C12 C13 7(3) . . . . ?
C13 C8 C9 C10 3(2) . . . . ?
C7 C8 C9 C10 -178.6(14) . . . . ?
C11 C10 C9 C8 1(3) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.074 0.120 0.033 15 0 ' '
2 0.432 0.589 0.249 243 80 ' '
3 0.568 0.411 0.751 243 85 ' '
4 0.926 0.880 0.967 15 1 ' '
_platon_squeeze_details          
;
;

_refine_diff_density_max         1.274
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.126

_shelxl_version_number           2013-4



