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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_limonene@MMF
_database_code_depnum_ccdc_archive 'CCDC 2133386'
loop_
_audit_author_name
_audit_author_address
'Wei He'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_audit_creation_date             2021-11-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C42 H42 Cl6 N6 Pd3), 4.463(O), 0.6(C10 H16)'
_chemical_formula_sum            'C174 H177.60 Cl24 N24 O4.46 Pd12'
_chemical_formula_weight         4804.03
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPdCl
_chemical_oxdiff_usercomment     10922
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'
Cl Cl 0.3639 0.7018 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.26470(10)
_cell_length_b                   52.2312(10)
_cell_length_c                   19.5113(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.2950(10)
_cell_angle_gamma                90
_cell_volume                     14533.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    58729
_cell_measurement_temperature    93
_cell_measurement_theta_max      72.7180
_cell_measurement_theta_min      2.3700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4771
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            160911
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         73.644
_diffrn_reflns_theta_min         2.828
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00   6.00   0.50    1.08    --    0.00 -19.00-180.00   90
  2  ω    -19.00  87.00   0.50    1.08    --    0.00  57.00 -60.00  212
  3  ω    -69.00 -42.00   0.50    1.08    --    0.00 -57.00 -30.00   54
  4  ω    -85.00 -44.00   0.50    1.08    --    0.00 -19.00-180.00   82
  5  ω    -39.00  19.00   0.50    1.08    --    0.00 -57.00 -30.00  116
  6  ω     23.00  48.00   0.50    1.08    --    0.00  19.00   0.00   50
  7  ω     93.00 151.00   0.50    4.32    --   92.10  15.00  60.00  116
  8  ω     80.00 126.00   0.50    4.32    --   92.10  77.00-120.00   92
  9  ω    109.00 179.00   0.50    4.32    --   92.10  45.00-120.00  140
 10  ω     36.00  88.00   0.50    4.32    --   92.10 -61.00 120.00  104
 11  ω     18.00 113.00   0.50    4.32    --   92.10 -61.00-120.00  190
 12  ω     88.00 150.00   0.50    4.32    --   92.10  45.00  90.00  124
 13  ω     77.00 167.00   0.50    4.32    --   92.10  45.00 150.00  180
 14  ω      3.00 107.00   0.50    4.32    --   92.10 -45.00 120.00  208
 15  ω      9.00  69.00   0.50    4.32    --   92.10 -77.00   0.00  120
 16  ω    139.00 180.00   0.50    4.32    --   92.10  82.00-150.00   82
 17  ω     76.00 102.00   0.50    4.32    --   92.10  82.00-150.00   52
 18  ω     80.00 116.00   0.50    4.32    --   92.10 -77.00   0.00   72
 19  ω      4.00  33.00   0.50    4.32    --   92.10 -15.00-180.00   58
 20  ω      4.00 103.00   0.50    4.32    --   92.10 -45.00-120.00  198
 21  ω    116.00 182.00   0.50    4.32    --   92.10  15.00 -60.00  132
 22  ω     76.00 170.00   0.50    4.32    --   92.10  45.00 120.00  188
 23  ω     81.00 107.00   0.50    4.32    --   92.10  45.00-120.00   52
 24  ω     81.00 114.00   0.50    4.32    --   92.10  30.00  90.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0323250000
_diffrn_orient_matrix_UB_12      0.0013623000
_diffrn_orient_matrix_UB_13      -0.0747401000
_diffrn_orient_matrix_UB_21      -0.0692312000
_diffrn_orient_matrix_UB_22      0.0221294000
_diffrn_orient_matrix_UB_23      -0.0143723000
_diffrn_orient_matrix_UB_31      0.0763516000
_diffrn_orient_matrix_UB_32      0.0194656000
_diffrn_orient_matrix_UB_33      0.0210282000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                37135
_reflns_number_total             56440
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.339
_refine_diff_density_min         -1.949
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.245(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2007
_refine_ls_number_reflns         56440
_refine_ls_number_restraints     1136
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.1006
_refine_ls_restrained_S_all      2.444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2805
_refine_ls_wR_factor_ref         0.3087
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.755(15)
 0.245(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Pd8-N16
 2 with sigma of 0.02
 Pd8-N15
 2 with sigma of 0.02
 C8G-C9G
 1.5 with sigma of 0.02
 C8G-C5G
 1.5 with sigma of 0.02
 C5G-C4G
 1.5 with sigma of 0.02
 C6G-C5G
 1.5 with sigma of 0.02
 C9G-C5G
 2.55 with sigma of 0.02
 C8G-C4G
 2.55 with sigma of 0.02
 C6G-C8G
 2.55 with sigma of 0.02
 N18-C118
 1.5 with sigma of 0.02
 C4G-C2G
 2.55 with sigma of 0.02
 C6G-C2G
 2.55 with sigma of 0.02
 C5G-C7G
 2.55 with sigma of 0.02
 C7G-C2G
 1.55 with sigma of 0.02
 C113-Pd9
 2.88 with sigma of 0.02
 C6G-C7G
 1.55 with sigma of 0.02
 C10G-C8G
 1.5 with sigma of 0.02
 C10G-C5G
 2.55 with sigma of 0.02
 C7G-C1G
 2.55 with sigma of 0.02
 C2G-C1G
 1.55 with sigma of 0.02
 C118-Pd9
 2.88 with sigma of 0.02
 C5G-C3G
 2.55 with sigma of 0.02
 C2G-C3G
 1.55 with sigma of 0.02
 C4G-C3G
 1.55 with sigma of 0.02
 C3G-C1G
 2.55 with sigma of 0.02
 C155-Pd9_$1 = Pd9-C113
 2.88 with sigma of 0.02
 Pd9-C118
 2.88 with sigma of 0.02
 N24-Pd12
 2 with sigma of 0.02
 N17-C113
 1.5 with sigma of 0.01
 N22-Pd11
 2 with sigma of 0.02
 C147-N23
 1.5 with sigma of 0.02
 N23-Pd12
 2 with sigma of 0.02
 Pd12-N24
 2 with sigma of 0.02
 C155-N22
 1.5 with sigma of 0.02
 N23-C146
 1.5 with sigma of 0.02
 C154-C151
 1.5 with sigma of 0.02
 N23-C141
 2.5 with sigma of 0.02
 N23-C145
 2.5 with sigma of 0.02
 N22-C154
 1.5 with sigma of 0.02
 C148-C147
 1.5 with sigma of 0.02
 C147-C148
 1.5 with sigma of 0.02
 N17-C112
 1.5 with sigma of 0.02
 N21-Pd11
 2 with sigma of 0.02
 C160-N21
 1.5 with sigma of 0.02
 C140-N24
 1.5 with sigma of 0.02
 C146-C142
 1.5 with sigma of 0.02
 C145-C146
 1.5 with sigma of 0.02
 N24-C141
 1.5 with sigma of 0.02
 N24-C146
 2.5 with sigma of 0.02
 N24-C142
 2.5 with sigma of 0.02
 Pd11-C160
 2.8 with sigma of 0.02
 Pd11-C155
 2.8 with sigma of 0.01
 N22-C155
 1.5 with sigma of 0.02
 N17-Pd9
 2 with sigma of 0.01
 C91-C92
 1.4 with sigma of 0.01
 N15-C98
 1.5 with sigma of 0.02
 N21-C161
 1.5 with sigma of 0.02
 C112-N17
 1.5 with sigma of 0.02
 C105-C106
 1.4 with sigma of 0.02
 N13-C126
 1.5 with sigma of 0.02
 C123-C126
 1.4 with sigma of 0.02
 C105-N16
 1.5 with sigma of 0.02
 C109-C112
 1.4 with sigma of 0.02
 C91-N14
 1.5 with sigma of 0.02
 C98-C95
 1.4 with sigma of 0.02
 C92-C91
 1.4 with sigma of 0.02
 C119-C120
 1.4 with sigma of 0.01
 C95-C98
 1.4 with sigma of 0.01
 C118-N18
 1.4 with sigma of 0.02
 C113-N17
 1.4 with sigma of 0.02
 Pd12-Cl24
 2.3 with sigma of 0.02
 C119-N18
 1.5 with sigma of 0.01
 N14-C93
 2.9 with sigma of 0.01
 C119_$2-C117_$2
 2.9 with sigma of 0.02
 C106-C105
 1.5 with sigma of 0.02
 C96-C98 \\sim C98-C94
 with sigma of 0.02
 C94-C98 \\sim C98-C96
 with sigma of 0.02
 C149-C147 \\sim C147-C153
 with sigma of 0.02
 C110-C112 \\sim C112-C108
 with sigma of 0.01
4. Restrained planarity
 C5G, C8G, C10G, C9G
 with sigma of 0.01
 N23, C146, C142, N24
 with sigma of 0.1
 C105, C106, C107, C111, C110, C108, C109, C112
 with sigma of 0.1
 C126, C123, C124, C122, C125, C121, C120, C119
 with sigma of 0.1
 C98, C95, C93, C92, C97, C96, C94, C91
 with sigma of 0.1
 C147, C148, C153, C152, C151, C154, C150, C149
 with sigma of 0.1
5. Rigid bond restraints
 Pd8
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 N22, C155
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C95, C94
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C138, C139, C134
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C59, C60
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C8, C11, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N17, C113
 with sigma for 1-2 distances of 0.00005 and sigma for 1-3 distances of 0.00005
 N24, N23, Pd12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Pd12, Cl24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N14, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Uiso/Uaniso restraints and constraints
N22 \\sim C155 \\sim C154: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C155 \\sim N22 \\sim C160: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C135 \\sim C136: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C97 \\sim C96 \\sim C92: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C26 \\sim C25: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Pd8 \\sim N15: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C26 \\sim C25 \\sim C27: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C106 \\sim C109 \\sim C112 \\sim C105 \\sim C111 \\sim C110: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C15 \\sim C20: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C93 \\sim C94: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C44 \\sim C45: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.02 within 2A
C61 \\sim C62: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.02 within 2A
C82 \\sim C81: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.02 within 2A
C152 \\sim C151 \\sim C153 \\sim C150 \\sim C149 \\sim C148 \\sim C147 \\sim
C154 \\sim N22 \\sim N23: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.004 within 2A
C113 \\sim N17 \\sim C118 \\sim C114 \\sim C115 \\sim C116 \\sim C117: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C98 \\sim C95: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(Cl15) \\sim Ueq, Uanis(Cl16) \\sim Ueq, Uanis(Pd8) \\sim Ueq, Uanis(C147)
\\sim Ueq, Uanis(N23) \\sim Ueq, Uanis(N24) \\sim Ueq, Uanis(C140) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Cl15) \\sim Ueq, Uanis(Cl16) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C98)
\\sim Ueq, Uanis(O6G) \\sim Ueq, Uanis(N21) \\sim Ueq, Uanis(C161) \\sim Ueq,
Uanis(Cl23) \\sim Ueq, Uanis(Pd12) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(N16)
\\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C99) \\sim Ueq,
Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(N15)
\\sim Ueq, Uanis(O4G) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Cl17) \\sim Ueq, Uanis(Cl18) \\sim Ueq, Uanis(Cl16) \\sim Ueq,
Uanis(Cl15) \\sim Ueq, Uanis(Cl23) \\sim Ueq, Uanis(Cl24) \\sim Ueq: with sigma
of 0.05 and sigma for terminal atoms of 0.1
Uanis(C3G) \\sim Ueq, Uanis(C9G) \\sim Ueq, Uanis(C8G) \\sim Ueq, Uanis(C5G)
\\sim Ueq, Uanis(C10G) \\sim Ueq, Uanis(C4G) \\sim Ueq, Uanis(C6G) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C155) \\sim Ueq, Uanis(C160) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(N17)
\\sim Ueq, Uanis(N18) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C146) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(C143) \\sim Ueq,
Uanis(C142) \\sim Ueq, Uanis(C145) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(N22)
\\sim Ueq, Uanis(C155) \\sim Ueq, Uanis(C160) \\sim Ueq, Uanis(N21) \\sim Ueq,
Uanis(C159) \\sim Ueq, Uanis(C158) \\sim Ueq, Uanis(C157) \\sim Ueq,
Uanis(C156) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C140) \\sim Ueq, Uanis(N24) \\sim Ueq, Uanis(N23) \\sim Ueq, Uanis(C147)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(N18) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(N17)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C125) \\sim Ueq, Uanis(C120) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
7. Rigid body (RIGU) restrains
 N18, C34, C29, C30, C31, C32, C33, C105, N16, C104, C99, N15, C98, C159, C160
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C154, C151, C150, C149, C148, C153, C152, C105, C106, C111, C110, C109, C108,
 C107, C112, C20, C19, C18, C17, C16, C15, C103, C104, C99, C100, C102, C101
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C104, Cl23, Cl24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C155, C156, C157, C158, C159, C160, C73, C74, C75, C76, C71, C72
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C141, C145, C144, C143, C142, C146, C147, N23, N24, C140
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C4G, C9G, C8G, C5G, C10G, C6G, C3G, C7G, C2G, C1G
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 C113, C114, C115, C116, C117, C118
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
8. Others
 Fixed Sof: C9G(0.6) H9GA(0.6) H9GB(0.6) C5G(0.6) H5G(0.6) C8G(0.6) C4G(0.6)
 H4GA(0.6) H4GB(0.6) C10G(0.6) H10D(0.6) H10E(0.6) H10F(0.6) C6G(0.6) H6GA(0.6)
 H6GB(0.6) C2G(0.6) C3G(0.6) H3G(0.6) C1G(0.6) H1GA(0.6) H1GB(0.6) H1GC(0.6)
 C7G(0.6) H7GA(0.6) H7GB(0.6) O4G(0.5) O6G(0.4)
9.a Ternary CH refined with riding coordinates:
 N11(H11), N4(H4), N20(H20), N3(H3), N9(H9A), N1(H1), N12(H12A), N2(H2),
 N14(H14), N10(H10A), N8(H8), N13(H13C), N18(H18A), N19(H19A), N7(H7), N5(H5),
 N6(H6), N21(H21), N22(H22), N15(H15), N16(H16E), N23(H23A), N24(H24A),
 C5G(H5G), N17(H17A)
9.b Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C21(H21A,H21B), C168(H16A,H16B), C14(H14A,H14B), C7(H7A,H7B),
 C42(H42A,H42B), C56(H56A,H56B), C91(H91A,H91B), C63(H63A,H63B), C28(H28A,H28B),
  C49(H49A,H49B), C77(H77A,H77B), C133(H13A,H13B), C35(H35A,H35B), C84(H84A,
 H84B), C119(H11A,H11B), C112(H11C,H11D), C126(H12B,H12C), C140(H14C,H14D),
 C161(H16C,H16D), C147(H14E,H14F), C98(H98A,H98B), C154(H15A,H15B), C105(H10B,
 H10C), C4G(H4GA,H4GB), C6G(H6GA,H6GB), C7G(H7GA,H7GB)
9.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C159(H159), C158(H158), C157(H157), C156(H156), C19(H19), C18(H18),
 C17(H17), C16(H16), C54(H54), C55(H55), C128(H128), C80(H80), C124(H124),
 C125(H125), C121(H121), C122(H122), C52(H52), C51(H51), C79(H79), C82(H82),
 C58(H58), C59(H59), C60(H60), C61(H61), C66(H66), C40(H40), C38(H38), C9(H9),
 C26(H26), C129(H129), C89(H89), C88(H88), C87(H87), C86(H86), C12(H12),
 C65(H65), C96(H96), C97(H97), C93(H93), C94(H94), C83(H83), C69(H69), C13(H13),
  C5(H5A), C4(H4A), C3(H3A), C2(H2A), C131(H131), C37(H37), C167(H167),
 C10(H10), C27(H27), C114(H114), C115(H115), C116(H116), C117(H117), C23(H23),
 C136(H136), C135(H135), C139(H139), C138(H138), C130(H130), C163(H163),
 C166(H166), C164(H164), C68(H68), C72(H72), C75(H75), C74(H74), C73(H73),
 C44(H44), C45(H45), C46(H46), C47(H47), C24(H24), C33(H33), C30(H30), C31(H31),
  C32(H32), C100(H100), C101(H101), C102(H102), C103(H103), C110(H110),
 C111(H111), C107(H107), C108(H108), C150(H150), C149(H149), C153(H153),
 C152(H152), C145(H145), C144(H144), C143(H143), C142(H142), C3G(H3G)
9.d Fitted hexagon refined as free rotating group:
 C155(C160,C159,C158,C157,C156), C20(C19,C18,C17,C16,C15), C124(C125,C120,C121,
 C122,C123), C62(C57,C58,C59,C60,C61), C90(C89,C88,C87,C86,C85), C96(C97,C92,
 C93,C94,C95), C6(C5,C4,C3,C2,C1), C118(C113,C114,C115,C116,C117), C137(C136,
 C135,C134,C139,C138), C72(C71,C76,C75,C74,C73), C44(C45,C46,C47,C48,C43),
 C33(C34,C29,C30,C31,C32), C104(C99,C100,C101,C102,C103), C109(C110,C111,C106,
 C107,C108), C151(C150,C149,C148,C153,C152), C141(C146,C145,C144,C143,C142)
9.e X=CH2 refined with riding coordinates:
 C9G(H9GA,H9GB)
9.f Idealised Me refined with riding coordinates:
 C10G(H10D,H10E,H10F), C1G(H1GA,H1GB,H1GC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.76348(6) 0.67812(3) 0.91178(5) 0.0616(3) Uani 1 1 d . . . . .
Pd4 Pd 0.26217(6) 0.65590(3) 0.07404(5) 0.0612(3) Uani 1 1 d . . . . .
Pd2 Pd -0.15462(7) 0.64644(3) 0.77744(6) 0.0730(4) Uani 1 1 d . . . . .
Pd6 Pd -0.34682(7) 0.68740(3) 0.20847(6) 0.0752(4) Uani 1 1 d . . . . .
Pd10 Pd -0.47082(8) 0.59069(3) 0.92127(7) 0.0760(4) Uani 1 1 d . . . . .
Pd3 Pd -0.58239(9) 0.67995(4) 0.46073(6) 0.0843(5) Uani 1 1 d . . . . .
Pd5 Pd 0.07951(9) 0.65339(4) 0.52519(6) 0.0839(5) Uani 1 1 d . . . . .
Pd7 Pd -1.03022(8) 0.74317(3) 1.06430(7) 0.0781(4) Uani 1 1 d . . . . .
Pd11 Pd -0.9957(2) 0.50424(5) 0.69300(15) 0.1414(9) Uani 1 1 d D . . . .
Pd9 Pd -0.5010(3) 0.82725(6) 1.29403(16) 0.1644(12) Uani 1 1 d D . . . .
Cl10 Cl 0.4228(2) 0.65945(11) 0.0675(2) 0.0759(13) Uani 1 1 d . . . . .
Cl9 Cl 0.2396(3) 0.69979(10) 0.0745(2) 0.0708(12) Uani 1 1 d . . . . .
Cl2 Cl -0.7391(2) 0.63444(10) 0.91137(19) 0.0670(11) Uani 1 1 d . . . . .
Cl13 Cl -0.9438(3) 0.75039(12) 0.9685(2) 0.0862(15) Uani 1 1 d . . . . .
Cl6 Cl -0.6381(3) 0.64066(13) 0.4930(2) 0.0924(16) Uani 1 1 d . . . . .
Cl20 Cl -0.5572(3) 0.58352(12) 1.0179(2) 0.0833(14) Uani 1 1 d . . . . .
Cl1 Cl -0.9247(2) 0.67473(11) 0.9182(2) 0.0758(13) Uani 1 1 d . . . . .
Cl4 Cl -0.1953(3) 0.61463(13) 0.7000(3) 0.0953(17) Uani 1 1 d . . . . .
Cl8 Cl -0.3823(4) 0.71638(13) 0.1236(3) 0.0937(16) Uani 1 1 d . . . . .
Cl12 Cl 0.0053(3) 0.67029(14) 0.6182(2) 0.0982(19) Uani 1 1 d . . . . .
Cl5 Cl -0.5071(3) 0.66329(13) 0.3672(2) 0.0941(18) Uani 1 1 d . . . . .
Cl14 Cl -1.1714(3) 0.74115(13) 1.0041(3) 0.0957(16) Uani 1 1 d . . . . .
Cl19 Cl -0.3315(3) 0.59298(15) 0.9816(3) 0.1005(18) Uani 1 1 d . . . . .
Cl11 Cl 0.1345(3) 0.69273(13) 0.4929(2) 0.0937(16) Uani 1 1 d . . . . .
Cl7 Cl -0.3068(3) 0.71887(13) 0.2865(3) 0.0938(16) Uani 1 1 d . . . . .
Cl3 Cl -0.1167(4) 0.61736(13) 0.8617(3) 0.0948(16) Uani 1 1 d . . . . .
N11 N 0.1498(10) 0.6369(4) 0.4455(7) 0.092(6) Uani 1 1 d . . . . .
H11 H 0.215774 0.643347 0.445912 0.111 Uiso 1 1 calc R U . . .
C41 C -0.6270(13) 0.7199(5) 0.7060(9) 0.087(7) Uani 1 1 d . . . . .
H41 H -0.571317 0.728648 0.694087 0.105 Uiso 1 1 calc R U . . .
Cl17 Cl -0.5455(13) 0.8654(3) 1.3395(8) 0.234(7) Uani 1 1 d . U . . .
C155 C -1.0223(12) 0.5099(3) 0.8285(6) 0.102(4) Uani 1 1 d DG U . . .
C160 C -1.0637(13) 0.5320(3) 0.8022(6) 0.111(4) Uani 1 1 d DG U . . .
C159 C -1.1191(12) 0.5471(3) 0.8436(9) 0.124(6) Uani 1 1 d G U . . .
H159 H -1.147403 0.562253 0.825633 0.149 Uiso 1 1 calc R U . . .
C158 C -1.1332(12) 0.5402(4) 0.9114(9) 0.129(6) Uani 1 1 d G U . . .
H158 H -1.171045 0.550516 0.939686 0.155 Uiso 1 1 calc R U . . .
C157 C -1.0918(15) 0.5181(4) 0.9377(6) 0.147(8) Uani 1 1 d G U . . .
H157 H -1.101373 0.513299 0.984014 0.177 Uiso 1 1 calc R U . . .
C156 C -1.0363(14) 0.5029(3) 0.8963(7) 0.135(8) Uani 1 1 d G U . . .
H156 H -1.008059 0.487820 0.914289 0.162 Uiso 1 1 calc R U . . .
N4 N -0.1841(8) 0.6724(3) 0.7081(7) 0.074(4) Uani 1 1 d . . . . .
H4 H -0.156868 0.667126 0.663524 0.088 Uiso 1 1 calc R U . . .
C22 C -0.3281(13) 0.6899(6) 0.6314(9) 0.089(7) Uani 1 1 d . . . . .
N20 N -0.5906(8) 0.5890(4) 0.8623(7) 0.073(4) Uani 1 1 d . . . . .
H20 H -0.637785 0.600270 0.884284 0.087 Uiso 1 1 calc R U . . .
N3 N -0.1191(8) 0.6773(4) 0.8375(6) 0.071(4) Uani 1 1 d . . . . .
H3 H -0.052551 0.673867 0.852038 0.085 Uiso 1 1 calc R U . . .
Cl18 Cl -0.4653(18) 0.8116(3) 1.4024(8) 0.319(13) Uani 1 1 d . U . . .
N9 N 0.1206(7) 0.6488(3) 0.0667(6) 0.059(3) Uani 1 1 d . . . . .
H9A H 0.093983 0.659884 0.029348 0.071 Uiso 1 1 calc R U . . .
C20 C -0.1439(7) 0.6985(2) 0.7293(5) 0.064(3) Uani 1 1 d G U . . .
C19 C -0.1379(9) 0.7199(3) 0.6871(4) 0.089(5) Uani 1 1 d G . . . .
H19 H -0.158358 0.718885 0.640501 0.107 Uiso 1 1 calc R U . . .
C18 C -0.1019(10) 0.7427(2) 0.7131(7) 0.098(5) Uani 1 1 d G . . . .
H18 H -0.097816 0.757336 0.684280 0.118 Uiso 1 1 calc R U . . .
C17 C -0.0719(9) 0.7442(2) 0.7813(7) 0.096(5) Uani 1 1 d G . . . .
H17 H -0.047368 0.759827 0.799040 0.115 Uiso 1 1 calc R U . . .
C16 C -0.0779(8) 0.7229(3) 0.8234(5) 0.094(5) Uani 1 1 d G . . . .
H16 H -0.057463 0.723867 0.870022 0.113 Uiso 1 1 calc R U . . .
C15 C -0.1139(7) 0.7000(2) 0.7974(5) 0.069(4) Uani 1 1 d G U . . .
C54 C -0.0793(8) 0.6763(4) 0.0920(7) 0.062(4) Uani 1 1 d . . . . .
H54 H -0.045662 0.691247 0.080100 0.074 Uiso 1 1 calc R U . . .
Cl22 Cl -0.9556(10) 0.46349(19) 0.6578(6) 0.186(4) Uani 1 1 d . . . . .
C55 C -0.1734(9) 0.6757(4) 0.0800(7) 0.068(5) Uani 1 1 d . . . . .
H55 H -0.203645 0.690311 0.060565 0.082 Uiso 1 1 calc R U . . .
C128 C -0.6348(13) 0.6109(5) 0.7468(10) 0.094(7) Uani 1 1 d . . . . .
H128 H -0.698593 0.610930 0.759723 0.113 Uiso 1 1 calc R U . . .
N1 N -0.7748(8) 0.7170(3) 0.9062(7) 0.068(4) Uani 1 1 d . . . . .
H1 H -0.819891 0.722094 0.942280 0.081 Uiso 1 1 calc R U . . .
N12 N 0.0372(9) 0.6165(4) 0.5474(7) 0.090(6) Uani 1 1 d . . . . .
H12A H 0.056647 0.612928 0.596097 0.108 Uiso 1 1 calc R U . . .
N2 N -0.6227(8) 0.6847(3) 0.9179(6) 0.069(4) Uani 1 1 d . . . . .
H2 H -0.596534 0.673616 0.955513 0.083 Uiso 1 1 calc R U . . .
N14 N -1.0966(10) 0.7435(4) 1.1565(10) 0.131(8) Uani 1 1 d D U . . .
H14 H -1.141449 0.728918 1.149550 0.157 Uiso 1 1 calc R U . A 1
C70 C 0.1026(11) 0.6439(5) 0.3776(8) 0.078(5) Uani 1 1 d . . . . .
H70A H 0.096904 0.662717 0.374857 0.093 Uiso 1 1 calc R U . . .
H70B H 0.038383 0.636646 0.376472 0.093 Uiso 1 1 calc R U . . .
C80 C -0.1732(10) 0.6593(5) 0.4143(8) 0.075(5) Uani 1 1 d . . . . .
H80 H -0.195862 0.676417 0.414941 0.090 Uiso 1 1 calc R U . . .
C36 C -0.6540(12) 0.6990(5) 0.6693(9) 0.086(7) Uani 1 1 d . . . . .
C124 C -0.7672(9) 0.7776(3) 1.2346(7) 0.098(7) Uani 1 1 d G . . . .
H124 H -0.821014 0.782357 1.259318 0.117 Uiso 1 1 calc R U . . .
C125 C -0.6793(11) 0.7776(3) 1.2668(6) 0.100(7) Uani 1 1 d G U . . .
H125 H -0.673083 0.782441 1.313650 0.119 Uiso 1 1 calc R U . . .
C120 C -0.6006(8) 0.7706(3) 1.2306(8) 0.103(7) Uani 1 1 d DG U . . .
C121 C -0.6097(7) 0.7635(3) 1.1621(8) 0.097(7) Uani 1 1 d G . . . .
H121 H -0.555856 0.758732 1.137317 0.117 Uiso 1 1 calc R U . . .
C122 C -0.6976(8) 0.7635(3) 1.1298(6) 0.132(12) Uani 1 1 d G . . . .
H122 H -0.703786 0.758648 1.082984 0.159 Uiso 1 1 calc R U . . .
C123 C -0.7763(6) 0.7705(3) 1.1660(6) 0.084(6) Uani 1 1 d DG . . . .
C52 C -0.0842(11) 0.6330(4) 0.1370(8) 0.073(5) Uani 1 1 d . . . . .
H52 H -0.053935 0.618543 0.157075 0.088 Uiso 1 1 calc R U . . .
C21 C -0.2949(11) 0.6762(6) 0.6981(10) 0.093(7) Uani 1 1 d . . . . .
H21A H -0.325011 0.659133 0.699362 0.112 Uiso 1 1 calc R U . . .
H21B H -0.317933 0.686088 0.737589 0.112 Uiso 1 1 calc R U . . .
C51 C -0.1818(12) 0.6327(4) 0.1224(8) 0.069(5) Uani 1 1 d . . . . .
H51 H -0.216724 0.617562 0.131109 0.082 Uiso 1 1 calc R U . . .
C127 C -0.5686(11) 0.6007(4) 0.7936(10) 0.073(5) Uani 1 1 d . . . . .
C79 C -0.1390(12) 0.6494(5) 0.4746(11) 0.088(6) Uani 1 1 d . . . . .
H79 H -0.135498 0.659694 0.514795 0.106 Uiso 1 1 calc R U . . .
Cl16 Cl -0.9118(13) 0.9479(4) 1.1506(12) 0.281(9) Uani 1 1 d . U . . .
C11 C -0.2737(9) 0.6794(5) 0.8896(7) 0.071(5) Uani 1 1 d . U . . .
N10 N 0.2749(9) 0.6161(3) 0.0790(7) 0.062(3) Uani 1 1 d . . . . .
H10A H 0.320579 0.610863 0.043512 0.075 Uiso 1 1 calc R U . . .
C8 C -0.4654(9) 0.6788(4) 0.8626(8) 0.064(4) Uani 1 1 d . U . . .
N8 N -0.3852(8) 0.6569(4) 0.1476(6) 0.072(4) Uani 1 1 d . . . . .
H8 H -0.452062 0.660070 0.133658 0.087 Uiso 1 1 calc R U . . .
N13 N -0.9101(10) 0.7433(3) 1.1247(8) 0.074(4) Uani 1 1 d D . . . .
H13C H -0.863127 0.732031 1.102349 0.089 Uiso 1 1 calc R U . . .
C168 C -0.6309(12) 0.5634(4) 0.8583(10) 0.076(5) Uani 1 1 d . . . . .
H16A H -0.638539 0.556891 0.905488 0.091 Uiso 1 1 calc R U . . .
H16B H -0.585996 0.552001 0.835274 0.091 Uiso 1 1 calc R U . . .
C82 C -0.1470(12) 0.6212(6) 0.3541(10) 0.092(5) Uani 1 1 d . U . . .
H82 H -0.147528 0.611725 0.312637 0.111 Uiso 1 1 calc R U . . .
C14 C -0.1691(10) 0.6802(5) 0.9033(7) 0.080(6) Uani 1 1 d . U . . .
H14A H -0.151691 0.696722 0.925022 0.096 Uiso 1 1 calc R U . . .
H14B H -0.150682 0.666244 0.935104 0.096 Uiso 1 1 calc R U . . .
C64 C 0.2563(10) 0.6169(4) 0.2070(8) 0.068(5) Uani 1 1 d . . . . .
C53 C -0.0304(10) 0.6561(4) 0.1208(7) 0.064(4) Uani 1 1 d . . . . .
C62 C 0.1828(5) 0.6056(2) 0.0581(5) 0.075(4) Uani 1 1 d G U . . .
C57 C 0.1092(7) 0.6225(2) 0.0452(5) 0.062(4) Uani 1 1 d G . . . .
C58 C 0.0257(5) 0.6137(3) 0.0157(6) 0.071(5) Uani 1 1 d G . . . .
H58 H -0.024563 0.625210 0.006867 0.085 Uiso 1 1 calc R U . . .
C59 C 0.0158(7) 0.5879(3) -0.0009(6) 0.089(6) Uani 1 1 d G U . . .
H59 H -0.041270 0.581850 -0.020995 0.107 Uiso 1 1 calc R U . . .
C60 C 0.0894(9) 0.5710(2) 0.0121(7) 0.093(6) Uani 1 1 d G U . . .
H60 H 0.082584 0.553399 0.000741 0.111 Uiso 1 1 calc R U . . .
C61 C 0.1729(8) 0.5799(2) 0.0415(6) 0.075(4) Uani 1 1 d G U . . .
H61 H 0.223147 0.568309 0.050338 0.091 Uiso 1 1 calc R U . . .
C66 C 0.2336(10) 0.6464(4) 0.2968(9) 0.071(5) Uani 1 1 d . . . . .
H66 H 0.253963 0.660803 0.322991 0.086 Uiso 1 1 calc R U . . .
N18 N -0.4503(17) 0.7959(4) 1.2596(9) 0.123(7) Uani 1 1 d D U . . .
H18A H -0.388765 0.792513 1.283498 0.147 Uiso 1 1 calc R U . D .
C40 C -0.6756(12) 0.7283(5) 0.7574(9) 0.083(6) Uani 1 1 d . . . . .
H40 H -0.652493 0.742737 0.781979 0.099 Uiso 1 1 calc R U . . .
N19 N -0.4065(9) 0.5969(3) 0.8298(8) 0.067(3) Uani 1 1 d . . . . .
H19A H -0.364467 0.612068 0.835862 0.080 Uiso 1 1 calc R U . . .
C38 C -0.7864(10) 0.6958(5) 0.7445(9) 0.075(5) Uani 1 1 d . . . . .
H38 H -0.840898 0.687349 0.759956 0.090 Uiso 1 1 calc R U . . .
Cl21 Cl -1.0219(12) 0.5173(2) 0.5857(7) 0.237(7) Uani 1 1 d . . . . .
C78 C -0.1097(14) 0.6244(5) 0.4760(9) 0.087(6) Uani 1 1 d . . . . .
C50 C -0.2268(9) 0.6539(5) 0.0957(7) 0.070(5) Uani 1 1 d . . . . .
C7 C -0.5719(9) 0.6780(4) 0.8536(8) 0.071(5) Uani 1 1 d . U . . .
H7A H -0.591151 0.690054 0.816782 0.085 Uiso 1 1 calc R U . . .
H7B H -0.590867 0.660552 0.838739 0.085 Uiso 1 1 calc R U . . .
C42 C -0.8144(11) 0.7275(4) 0.8391(8) 0.068(5) Uani 1 1 d . . . . .
H42A H -0.811224 0.746451 0.839743 0.081 Uiso 1 1 calc R U . . .
H42B H -0.881041 0.722477 0.833683 0.081 Uiso 1 1 calc R U . . .
C9 C -0.4149(10) 0.6999(4) 0.8500(9) 0.067(4) Uani 1 1 d . . . . .
H9 H -0.445856 0.714465 0.830860 0.081 Uiso 1 1 calc R U . . .
C56 C 0.0732(10) 0.6561(4) 0.1324(8) 0.070(5) Uani 1 1 d . . . . .
H56A H 0.090398 0.643750 0.169075 0.084 Uiso 1 1 calc R U . . .
H56B H 0.094365 0.673338 0.147230 0.084 Uiso 1 1 calc R U . . .
C91 C -1.1580(13) 0.7627(4) 1.1778(13) 0.120(9) Uani 1 1 d D U . B 1
H91A H -1.213473 0.763890 1.146618 0.144 Uiso 1 1 calc R U . B 1
H91B H -1.179139 0.759420 1.224998 0.144 Uiso 1 1 calc R U . B 1
C26 C -0.3651(14) 0.6850(6) 0.5127(10) 0.102(6) Uani 1 1 d . U . . .
H26 H -0.368628 0.675473 0.471254 0.122 Uiso 1 1 calc R U . . .
C25 C -0.3934(12) 0.7096(6) 0.5091(9) 0.092(6) Uani 1 1 d . U . . .
C129 C -0.6154(11) 0.6199(4) 0.6885(10) 0.078(5) Uani 1 1 d . . . . .
H129 H -0.663970 0.626555 0.659464 0.094 Uiso 1 1 calc R U . . .
N7 N -0.3127(9) 0.6586(5) 0.2795(7) 0.093(6) Uani 1 1 d . . . . .
H7 H -0.340908 0.663534 0.324044 0.112 Uiso 1 1 calc R U . . .
C90 C -1.0258(7) 0.7313(3) 1.2077(6) 0.089(6) Uani 1 1 d G . . . .
C89 C -1.0514(6) 0.7216(3) 1.2708(6) 0.091(7) Uani 1 1 d G . . . .
H89 H -1.115642 0.721082 1.282662 0.109 Uiso 1 1 calc R U . . .
C88 C -0.9831(8) 0.7125(4) 1.3166(6) 0.107(9) Uani 1 1 d G . . . .
H88 H -1.000670 0.705860 1.359802 0.128 Uiso 1 1 calc R U . . .
C87 C -0.8892(8) 0.7132(3) 1.2993(6) 0.106(8) Uani 1 1 d G . . . .
H87 H -0.842520 0.707048 1.330614 0.127 Uiso 1 1 calc R U . . .
C86 C -0.8635(6) 0.7230(3) 1.2361(6) 0.076(5) Uani 1 1 d G . . . .
H86 H -0.799342 0.723457 1.224287 0.092 Uiso 1 1 calc R U . . .
C85 C -0.9318(8) 0.7320(3) 1.1903(5) 0.073(5) Uani 1 1 d G . . . .
N5 N -0.5377(13) 0.7154(4) 0.4407(8) 0.094(6) Uani 1 1 d . . . . .
H5 H -0.555288 0.718686 0.391585 0.113 Uiso 1 1 calc R U . . .
C63 C 0.3106(10) 0.6062(5) 0.1455(7) 0.074(6) Uani 1 1 d . . . . .
H63A H 0.377675 0.610868 0.151195 0.089 Uiso 1 1 calc R U . . .
H63B H 0.306176 0.587325 0.145493 0.089 Uiso 1 1 calc R U . . .
C12 C -0.3216(11) 0.6579(5) 0.9057(8) 0.072(5) Uani 1 1 d . . . . .
H12 H -0.290282 0.643387 0.924571 0.086 Uiso 1 1 calc R U . . .
C132 C -0.4775(10) 0.6033(4) 0.7762(10) 0.073(5) Uani 1 1 d . . . . .
C65 C 0.2887(12) 0.6386(4) 0.2399(9) 0.076(5) Uani 1 1 d . . . . .
H65 H 0.342891 0.647632 0.226005 0.091 Uiso 1 1 calc R U . . .
C67 C 0.1540(11) 0.6344(5) 0.3149(9) 0.079(6) Uani 1 1 d . . . . .
C96 C -1.0129(11) 0.8196(4) 1.2222(8) 0.129(8) Uani 1 1 d DG U . . .
H96 H -0.979259 0.827153 1.259619 0.155 Uiso 1 1 calc R U . . .
C97 C -1.0548(12) 0.7958(3) 1.2298(7) 0.115(7) Uani 1 1 d G U . . .
H97 H -1.049788 0.787042 1.272449 0.138 Uiso 1 1 calc R U . . .
C92 C -1.1041(10) 0.7848(3) 1.1751(9) 0.116(7) Uani 1 1 d DG U . . .
C93 C -1.1115(10) 0.7976(3) 1.1128(8) 0.120(6) Uani 1 1 d DG U . . .
H93 H -1.145148 0.790022 1.075353 0.144 Uiso 1 1 calc R U . . .
C94 C -1.0696(11) 0.8214(3) 1.1051(7) 0.120(6) Uani 1 1 d DG U . . .
H94 H -1.074619 0.830133 1.062522 0.144 Uiso 1 1 calc R U . . .
C95 C -1.0203(10) 0.8324(3) 1.1599(9) 0.130(7) Uani 1 1 d DG U . . .
C83 C -0.1149(15) 0.6094(7) 0.4162(11) 0.105(9) Uani 1 1 d . . . . .
H83 H -0.097490 0.591835 0.417118 0.127 Uiso 1 1 calc R U . . .
C39 C -0.7590(13) 0.7173(4) 0.7783(8) 0.073(5) Uani 1 1 d . . . . .
C69 C 0.1757(10) 0.6040(4) 0.2269(8) 0.066(4) Uani 1 1 d . . . . .
H69 H 0.155927 0.589110 0.202664 0.079 Uiso 1 1 calc R U . . .
C28 C -0.4331(15) 0.7175(7) 0.4451(10) 0.118(10) Uani 1 1 d . . . . .
H28A H -0.406165 0.706937 0.408346 0.141 Uiso 1 1 calc R U . . .
H28B H -0.415099 0.735510 0.436768 0.141 Uiso 1 1 calc R U . . .
C13 C -0.4216(11) 0.6577(5) 0.8931(7) 0.072(5) Uani 1 1 d . . . . .
H13 H -0.457579 0.643240 0.905713 0.086 Uiso 1 1 calc R U . . .
C49 C -0.3331(9) 0.6547(5) 0.0817(7) 0.070(5) Uani 1 1 d . . . . .
H49A H -0.348615 0.669596 0.051989 0.084 Uiso 1 1 calc R U . . .
H49B H -0.352955 0.638998 0.057099 0.084 Uiso 1 1 calc R U . . .
C6 C -0.6116(7) 0.7111(2) 0.9399(5) 0.066(4) Uani 1 1 d G . . . .
C5 C -0.5281(6) 0.7199(3) 0.9692(6) 0.079(6) Uani 1 1 d G . . . .
H5A H -0.477882 0.708356 0.978150 0.095 Uiso 1 1 calc R U . . .
C4 C -0.5179(7) 0.7457(3) 0.9856(6) 0.093(6) Uani 1 1 d G U . . .
H4A H -0.460790 0.751739 1.005628 0.111 Uiso 1 1 calc R U . . .
C3 C -0.5913(10) 0.7626(2) 0.9725(7) 0.104(8) Uani 1 1 d G U . . .
H3A H -0.584401 0.780245 0.983660 0.124 Uiso 1 1 calc R U . . .
C2 C -0.6749(8) 0.7538(3) 0.9431(7) 0.089(6) Uani 1 1 d G . . . .
H2A H -0.725106 0.765368 0.934213 0.106 Uiso 1 1 calc R U . . .
C1 C -0.6851(6) 0.7280(3) 0.9268(5) 0.075(5) Uani 1 1 d G . . . .
C131 C -0.4566(16) 0.6126(6) 0.7124(12) 0.106(8) Uani 1 1 d . . . . .
H131 H -0.392966 0.613591 0.699401 0.127 Uiso 1 1 calc R U . . .
C37 C -0.7402(13) 0.6850(5) 0.6879(9) 0.088(7) Uani 1 1 d . . . . .
H37 H -0.762280 0.670281 0.664078 0.106 Uiso 1 1 calc R U . . .
N6 N -0.6477(11) 0.6976(4) 0.5418(6) 0.085(5) Uani 1 1 d . . . . .
H6 H -0.713604 0.691041 0.540716 0.102 Uiso 1 1 calc R U . . .
C77 C -0.0667(14) 0.6129(5) 0.5422(10) 0.084(5) Uani 1 1 d . . . . .
H77A H -0.095906 0.621058 0.582212 0.100 Uiso 1 1 calc R U . . .
H77B H -0.081130 0.594363 0.543702 0.100 Uiso 1 1 calc R U . . .
O5G O -0.8734(12) 0.6184(5) 0.6784(12) 0.160(10) Uani 1 1 d . . . C -1
C133 C -0.3428(12) 0.5732(4) 0.8091(11) 0.084(6) Uani 1 1 d . . . . .
H13A H -0.323548 0.575221 0.760982 0.100 Uiso 1 1 calc R U . . .
H13B H -0.285324 0.573021 0.838528 0.100 Uiso 1 1 calc R U . . .
C167 C -0.8912(14) 0.5688(6) 0.8205(13) 0.107(8) Uani 1 1 d . . . . .
H167 H -0.946435 0.573400 0.843923 0.128 Uiso 1 1 calc R U . . .
C35 C -0.6046(12) 0.6883(5) 0.6090(7) 0.091(7) Uani 1 1 d . . . . .
H35A H -0.607632 0.669346 0.610518 0.110 Uiso 1 1 calc R U . . .
H35B H -0.537766 0.693342 0.611553 0.110 Uiso 1 1 calc R U . . .
C10 C -0.3200(10) 0.7013(5) 0.8639(9) 0.076(5) Uani 1 1 d . . . . .
H10 H -0.286414 0.716721 0.856332 0.091 Uiso 1 1 calc R U . . .
C27 C -0.3299(12) 0.6716(6) 0.5732(8) 0.092(6) Uani 1 1 d . U . . .
H27 H -0.311208 0.654156 0.575134 0.111 Uiso 1 1 calc R U . . .
C165 C -0.7225(12) 0.5618(4) 0.8214(10) 0.079(5) Uani 1 1 d . . . . .
C84 C -0.2125(12) 0.6583(5) 0.2898(11) 0.086(6) Uani 1 1 d . . . . .
H84A H -0.189523 0.676165 0.288182 0.103 Uiso 1 1 calc R U . . .
H84B H -0.184650 0.649020 0.250937 0.103 Uiso 1 1 calc R U . . .
C118 C -0.4347(9) 0.7986(2) 1.1876(6) 0.100(4) Uani 1 1 d DG U . D -1
C113 C -0.4703(7) 0.8204(2) 1.1555(6) 0.088(3) Uani 1 1 d DG U . D -1
C114 C -0.4535(9) 0.8247(2) 1.0866(6) 0.108(4) Uani 1 1 d G U . D -1
H114 H -0.477809 0.839610 1.064640 0.130 Uiso 1 1 calc R U . D -1
C115 C -0.4011(11) 0.8072(2) 1.0497(6) 0.121(5) Uani 1 1 d G U . D -1
H115 H -0.389645 0.810198 1.002604 0.145 Uiso 1 1 calc R U . D -1
C116 C -0.3656(10) 0.7854(2) 1.0818(7) 0.121(5) Uani 1 1 d G U . D -1
H116 H -0.329775 0.773487 1.056607 0.145 Uiso 1 1 calc R U . D -1
C117 C -0.3824(9) 0.7811(2) 1.1507(7) 0.118(5) Uani 1 1 d G U . D -1
H117 H -0.358071 0.766188 1.172647 0.142 Uiso 1 1 calc R U . D -1
C119 C -0.5099(13) 0.7721(5) 1.2636(17) 0.130(11) Uani 1 1 d D . . . .
H11A H -0.472133 0.757807 1.245392 0.157 Uiso 1 1 calc R U . . .
H11B H -0.518765 0.768493 1.312802 0.157 Uiso 1 1 calc R U . . .
C23 C -0.3553(13) 0.7139(5) 0.6298(9) 0.077(5) Uani 1 1 d . . . . .
H23 H -0.352316 0.724051 0.670239 0.093 Uiso 1 1 calc R U . . .
C112 C -0.6344(15) 0.8372(5) 1.1758(14) 0.130(7) Uani 1 1 d D U . . .
H11C H -0.638988 0.840233 1.125755 0.156 Uiso 1 1 calc R U . . .
H11D H -0.660335 0.819946 1.184318 0.156 Uiso 1 1 calc R U . . .
C81 C -0.1776(12) 0.6467(6) 0.3534(9) 0.092(5) Uani 1 1 d . U . . .
C126 C -0.8687(12) 0.7697(3) 1.1300(10) 0.085(6) Uani 1 1 d D . . . .
H12B H -0.861770 0.776687 1.083165 0.102 Uiso 1 1 calc R U . . .
H12C H -0.912752 0.780924 1.154406 0.102 Uiso 1 1 calc R U . . .
Cl15 Cl -0.9594(17) 0.9135(5) 1.0476(13) 0.351(12) Uani 1 1 d . U . . .
O1G O -0.9115(18) 0.6320(7) 0.7950(14) 0.110(14) Uani 0.56(5) 1 d . . . E 1
C162 C -0.9006(13) 0.5610(4) 0.7559(12) 0.084(5) Uani 1 1 d . . . . .
C137 C -0.4846(12) 0.5018(3) 0.8298(12) 0.123(9) Uani 1 1 d G . . . .
C136 C -0.4858(12) 0.5144(3) 0.7670(10) 0.113(7) Uani 1 1 d G U . . .
H136 H -0.518131 0.507097 0.728647 0.136 Uiso 1 1 calc R U . . .
C135 C -0.4398(12) 0.5377(3) 0.7603(7) 0.116(7) Uani 1 1 d G U . . .
H135 H -0.440615 0.546305 0.717402 0.139 Uiso 1 1 calc R U . . .
C134 C -0.3925(9) 0.5484(3) 0.8164(9) 0.088(5) Uani 1 1 d G U . . .
C139 C -0.3913(11) 0.5358(4) 0.8792(7) 0.131(10) Uani 1 1 d G U . . .
H139 H -0.358986 0.543137 0.917542 0.158 Uiso 1 1 calc R U . . .
C138 C -0.4373(14) 0.5125(4) 0.8859(9) 0.154(14) Uani 1 1 d G U . . .
H138 H -0.436500 0.503928 0.928788 0.185 Uiso 1 1 calc R U . . .
C130 C -0.5250(13) 0.6202(4) 0.6677(12) 0.084(5) Uani 1 1 d . . . . .
H130 H -0.510129 0.625630 0.622713 0.101 Uiso 1 1 calc R U . . .
C163 C -0.8200(16) 0.5538(4) 0.7204(13) 0.096(7) Uani 1 1 d . . . . .
H163 H -0.824932 0.549271 0.673339 0.115 Uiso 1 1 calc R U . . .
C166 C -0.8038(13) 0.5707(4) 0.8570(10) 0.077(5) Uani 1 1 d . . . . .
H166 H -0.799345 0.577537 0.902098 0.093 Uiso 1 1 calc R U . . .
N21 N -1.0413(13) 0.5372(3) 0.7294(9) 0.106(6) Uani 1 1 d D U . . .
H21 H -1.104115 0.539401 0.706462 0.127 Uiso 1 1 calc R U . . .
C164 C -0.7334(15) 0.5534(4) 0.7542(11) 0.084(6) Uani 1 1 d . . . . .
H164 H -0.680300 0.547259 0.730774 0.101 Uiso 1 1 calc R U . . .
C140 C -0.531(2) 0.4742(6) 0.838(2) 0.167(13) Uani 1 1 d D U . . .
H14C H -0.559088 0.472838 0.883433 0.200 Uiso 1 1 calc R U . . .
H14D H -0.581764 0.472160 0.802694 0.200 Uiso 1 1 calc R U . . .
C68 C 0.1246(11) 0.6127(4) 0.2811(8) 0.070(5) Uani 1 1 d . . . . .
H68 H 0.070077 0.603778 0.294882 0.084 Uiso 1 1 calc R U . . .
C72 C 0.2097(10) 0.5927(3) 0.4227(7) 0.111(6) Uani 1 1 d G . . . .
H72 H 0.252649 0.599674 0.391236 0.133 Uiso 1 1 calc R U . . .
C71 C 0.1507(10) 0.6088(3) 0.4586(7) 0.086(4) Uani 1 1 d G . . . .
C76 C 0.0879(9) 0.5986(3) 0.5047(7) 0.094(5) Uani 1 1 d G . . . .
C75 C 0.0840(11) 0.5723(3) 0.5148(7) 0.104(5) Uani 1 1 d G . . . .
H75 H 0.041046 0.565275 0.546273 0.125 Uiso 1 1 calc R U . . .
C74 C 0.1430(14) 0.5562(3) 0.4789(9) 0.139(9) Uani 1 1 d G . . . .
H74 H 0.140316 0.538171 0.485831 0.167 Uiso 1 1 calc R U . . .
C73 C 0.2058(13) 0.5664(3) 0.4329(8) 0.121(7) Uani 1 1 d G . . . .
H73 H 0.246118 0.555370 0.408312 0.145 Uiso 1 1 calc R U . . .
C44 C -0.3705(8) 0.6147(3) 0.2995(4) 0.106(5) Uani 1 1 d G U . . .
H44 H -0.351797 0.615847 0.346409 0.127 Uiso 1 1 calc R U . . .
C45 C -0.4097(9) 0.5922(3) 0.2740(7) 0.106(5) Uani 1 1 d G U . . .
H45 H -0.417810 0.577927 0.303475 0.127 Uiso 1 1 calc R U . . .
C46 C -0.4372(8) 0.5905(2) 0.2053(7) 0.097(7) Uani 1 1 d G . . . .
H46 H -0.463952 0.575134 0.187865 0.116 Uiso 1 1 calc R U . . .
C47 C -0.4253(8) 0.6114(3) 0.1621(5) 0.085(6) Uani 1 1 d G . . . .
H47 H -0.444082 0.610261 0.115189 0.102 Uiso 1 1 calc R U . . .
C48 C -0.3861(7) 0.6339(2) 0.1876(5) 0.083(6) Uani 1 1 d G . . . .
C43 C -0.3587(7) 0.6356(2) 0.2563(5) 0.074(5) Uani 1 1 d G . . . .
Pd8 Pd -0.9718(4) 0.91366(8) 1.1656(3) 0.256(3) Uani 1 1 d D U . . .
Pd12 Pd -0.5284(3) 0.42002(8) 0.8392(3) 0.238(2) Uani 1 1 d D U . . .
C24 C -0.3870(13) 0.7238(5) 0.5709(11) 0.088(6) Uani 1 1 d . . . . .
H24 H -0.406304 0.741242 0.570282 0.105 Uiso 1 1 calc R U . . .
C161 C -0.9938(19) 0.5615(5) 0.7170(16) 0.119(9) Uani 1 1 d D U . . .
H16C H -1.032569 0.575931 0.733038 0.143 Uiso 1 1 calc R U . . .
H16D H -0.983452 0.563738 0.667332 0.143 Uiso 1 1 calc R U . . .
Cl23 Cl -0.6142(10) 0.38025(19) 0.8409(10) 0.252(7) Uani 1 1 d . U . . .
Cl24 Cl -0.5133(11) 0.4270(3) 0.9593(8) 0.273(6) Uani 1 1 d D U . . .
C33 C -0.7132(11) 0.7398(4) 0.5625(7) 0.118(8) Uani 1 1 d G . . . .
H33 H -0.755840 0.732829 0.594196 0.141 Uiso 1 1 calc R U . . .
C34 C -0.6541(11) 0.7237(3) 0.5267(7) 0.096(6) Uani 1 1 d G . . . .
C29 C -0.5917(10) 0.7339(4) 0.4803(7) 0.105(6) Uani 1 1 d G . . . .
C30 C -0.5883(14) 0.7602(4) 0.4698(9) 0.133(9) Uani 1 1 d G . . . .
H30 H -0.545601 0.767172 0.438083 0.160 Uiso 1 1 calc R U . . .
C31 C -0.6473(18) 0.7763(3) 0.5056(11) 0.168(14) Uani 1 1 d G . . . .
H31 H -0.645005 0.794276 0.498406 0.202 Uiso 1 1 calc R U . . .
C32 C -0.7098(15) 0.7661(4) 0.5520(9) 0.156(12) Uani 1 1 d G . . . .
H32 H -0.750124 0.777105 0.576463 0.187 Uiso 1 1 calc R U . . .
C104 C -1.042(2) 0.8935(6) 1.285(2) 0.221(12) Uani 1 1 d G U . . .
C99 C -1.088(3) 0.8789(7) 1.2357(15) 0.185(10) Uani 1 1 d G U . . .
C100 C -1.154(2) 0.8608(6) 1.2548(17) 0.183(11) Uani 1 1 d G U . . .
H100 H -1.186075 0.850814 1.220798 0.220 Uiso 1 1 calc R U . . .
C101 C -1.174(2) 0.8574(6) 1.324(2) 0.214(13) Uani 1 1 d G U . . .
H101 H -1.219651 0.845092 1.336631 0.256 Uiso 1 1 calc R U . . .
C102 C -1.128(3) 0.8721(8) 1.3733(14) 0.232(14) Uani 1 1 d G U . . .
H102 H -1.141871 0.869734 1.420376 0.278 Uiso 1 1 calc R U . . .
C103 C -1.062(3) 0.8901(7) 1.354(2) 0.242(14) Uani 1 1 d G U . . .
H103 H -1.030514 0.900099 1.388289 0.291 Uiso 1 1 calc R U . . .
C109 C -0.6951(14) 0.8558(3) 1.2090(11) 0.141(6) Uani 1 1 d DG U . . .
C110 C -0.7498(18) 0.8484(4) 1.2636(11) 0.155(7) Uani 1 1 d DG U . . .
H110 H -0.745075 0.831457 1.281137 0.186 Uiso 1 1 calc R U . . .
C111 C -0.8114(16) 0.8657(5) 1.2925(11) 0.165(7) Uani 1 1 d G U . . .
H111 H -0.848843 0.860621 1.329776 0.198 Uiso 1 1 calc R U . . .
C106 C -0.8184(14) 0.8905(5) 1.2668(13) 0.176(8) Uani 1 1 d DG U . . .
C107 C -0.7636(19) 0.8979(3) 1.2122(15) 0.20(2) Uani 1 1 d G . . . .
H107 H -0.768370 0.914843 1.194647 0.245 Uiso 1 1 calc R U . . .
C108 C -0.7020(17) 0.8806(4) 1.1833(13) 0.168(14) Uani 1 1 d DG . . . .
H108 H -0.664602 0.885679 1.146007 0.202 Uiso 1 1 calc R U . . .
O3G O -0.629(2) 0.7178(5) 0.3131(14) 0.204(14) Uani 1 1 d . . . F -1
N22 N -0.9568(15) 0.4935(4) 0.7898(9) 0.125(5) Uani 1 1 d D U . . .
H22 H -0.974767 0.475137 0.796540 0.150 Uiso 1 1 calc R U . . .
C147 C -0.6272(19) 0.4178(5) 0.7034(18) 0.205(9) Uani 1 1 d D U . . .
H14E H -0.652091 0.400686 0.714676 0.246 Uiso 1 1 calc R U . . .
H14F H -0.623219 0.419392 0.653022 0.246 Uiso 1 1 calc R U . . .
N15 N -1.036(3) 0.8800(4) 1.171(3) 0.236(7) Uani 1 1 d D U . . .
H15 H -1.086290 0.880753 1.133728 0.284 Uiso 1 1 calc R U . . .
C9G C -0.633(5) 0.5548(11) 1.283(3) 0.204(10) Uani 0.6 1 d D U P G 1
H9GA H -0.612832 0.560749 1.327233 0.244 Uiso 0.6 1 calc R U P G 1
H9GB H -0.679303 0.564095 1.257787 0.244 Uiso 0.6 1 calc R U P G 1
C98 C -0.9766(16) 0.8567(3) 1.1524(15) 0.139(8) Uani 1 1 d D U . . .
H98A H -0.957143 0.858463 1.104192 0.167 Uiso 1 1 calc R U . . .
H98B H -0.918958 0.856969 1.181598 0.167 Uiso 1 1 calc R U . . .
N16 N -0.975(2) 0.9169(8) 1.2673(13) 0.209(11) Uani 1 1 d D U . . .
H16E H -0.998289 0.933860 1.283562 0.251 Uiso 1 1 calc R U . . .
C154 C -0.8617(18) 0.4972(5) 0.8168(15) 0.130(6) Uani 1 1 d D U . . .
H15A H -0.859461 0.495279 0.867314 0.156 Uiso 1 1 calc R U . . .
H15B H -0.838384 0.514508 0.805030 0.156 Uiso 1 1 calc R U . . .
C151 C -0.8035(16) 0.4767(4) 0.7830(13) 0.154(8) Uani 1 1 d DG U . . .
C150 C -0.8102(17) 0.4518(5) 0.8076(14) 0.170(9) Uani 1 1 d G U . . .
H150 H -0.854221 0.447777 0.841805 0.205 Uiso 1 1 calc R U . . .
C149 C -0.7526(18) 0.4327(3) 0.7820(14) 0.191(10) Uani 1 1 d DG U . . .
H149 H -0.757267 0.415694 0.798850 0.229 Uiso 1 1 calc R U . . .
C148 C -0.6883(14) 0.4385(3) 0.7319(12) 0.193(9) Uani 1 1 d DG U . . .
C153 C -0.6815(17) 0.4634(4) 0.7074(13) 0.187(10) Uani 1 1 d DG U . . .
H153 H -0.637514 0.467424 0.673111 0.225 Uiso 1 1 calc R U . . .
C152 C -0.739(2) 0.4825(3) 0.7329(14) 0.167(9) Uani 1 1 d G U . . .
H152 H -0.734466 0.499507 0.716066 0.201 Uiso 1 1 calc R U . . .
N23 N -0.5330(15) 0.4219(4) 0.7372(12) 0.198(5) Uani 1 1 d D U . . .
H23A H -0.505780 0.404693 0.727631 0.238 Uiso 1 1 calc R U . . .
N24 N -0.4592(15) 0.4529(3) 0.8293(13) 0.180(5) Uani 1 1 d D U . . .
H24A H -0.409346 0.454344 0.865995 0.216 Uiso 1 1 calc R U . . .
C105 C -0.881(2) 0.9098(7) 1.295(2) 0.184(8) Uani 1 1 d D U . . .
H10B H -0.844139 0.925912 1.297155 0.220 Uiso 1 1 calc R U . . .
H10C H -0.890252 0.904710 1.343634 0.220 Uiso 1 1 calc R U . . .
C141 C -0.4163(16) 0.4544(4) 0.7609(11) 0.167(7) Uani 1 1 d DG U . . .
C146 C -0.4534(15) 0.4379(4) 0.7115(11) 0.216(12) Uani 1 1 d DG U . . .
C145 C -0.413(2) 0.4363(5) 0.6476(11) 0.237(14) Uani 1 1 d DG U . . .
H145 H -0.438046 0.425000 0.613786 0.285 Uiso 1 1 calc R U . . .
C144 C -0.335(2) 0.4512(6) 0.6330(13) 0.224(14) Uani 1 1 d G U . . .
H144 H -0.307185 0.450132 0.589334 0.269 Uiso 1 1 calc R U . . .
C143 C -0.2979(17) 0.4678(5) 0.6824(15) 0.190(11) Uani 1 1 d G U . . .
H143 H -0.244767 0.477973 0.672506 0.227 Uiso 1 1 calc R U . . .
C142 C -0.3386(16) 0.4694(4) 0.7464(14) 0.217(13) Uani 1 1 d DG U . . .
H142 H -0.313209 0.480682 0.780133 0.260 Uiso 1 1 calc R U . . .
C5G C -0.627(3) 0.5225(13) 1.184(2) 0.214(8) Uani 0.6 1 d D U P G 1
H5G H -0.618685 0.538559 1.157332 0.257 Uiso 0.6 1 calc R U P G 1
C8G C -0.592(3) 0.5310(9) 1.254(2) 0.213(8) Uani 0.6 1 d D U P G 1
C4G C -0.732(3) 0.5191(16) 1.178(2) 0.211(8) Uani 0.6 1 d D U P G 1
H4GA H -0.762702 0.535184 1.192512 0.253 Uiso 0.6 1 calc R U P G 1
H4GB H -0.751280 0.505381 1.209938 0.253 Uiso 0.6 1 calc R U P G 1
C10G C -0.519(4) 0.5139(13) 1.287(3) 0.211(10) Uani 0.6 1 d D U P G 1
H10D H -0.457757 0.517937 1.267794 0.317 Uiso 0.6 1 calc R U P G 1
H10E H -0.534773 0.495965 1.276479 0.317 Uiso 0.6 1 calc R U P G 1
H10F H -0.517224 0.516505 1.336263 0.317 Uiso 0.6 1 calc R U P G 1
C6G C -0.555(4) 0.5049(14) 1.150(2) 0.215(8) Uani 0.6 1 d D U P G 1
H6GA H -0.557095 0.487718 1.171410 0.258 Uiso 0.6 1 calc R U P G 1
H6GB H -0.491282 0.511962 1.157761 0.258 Uiso 0.6 1 calc R U P G 1
C2G C -0.681(3) 0.5101(11) 1.057(2) 0.178(12) Uani 0.6 1 d D . P G 1
C3G C -0.765(3) 0.5122(15) 1.104(2) 0.203(8) Uani 0.6 1 d D U P G 1
H3G H -0.828253 0.509618 1.089504 0.244 Uiso 0.6 1 calc R U P G 1
C1G C -0.707(4) 0.5040(17) 0.981(2) 0.22(3) Uani 0.6 1 d D . P G 1
H1GA H -0.719339 0.520020 0.956148 0.332 Uiso 0.6 1 calc R U P G 1
H1GB H -0.763810 0.493337 0.979264 0.332 Uiso 0.6 1 calc R U P G 1
H1GC H -0.655490 0.494845 0.960012 0.332 Uiso 0.6 1 calc R U P G 1
C7G C -0.576(4) 0.5025(18) 1.072(2) 0.230(16) Uani 0.6 1 d D . P G 1
H7GA H -0.564811 0.484714 1.056754 0.277 Uiso 0.6 1 calc R U P G 1
H7GB H -0.533773 0.513969 1.046409 0.277 Uiso 0.6 1 calc R U P G 1
O4G O -0.195(2) 0.8797(8) 1.080(2) 0.136(12) Uani 0.5 1 d . U P . .
O2G O -0.5893(13) 0.7027(6) 1.1876(13) 0.163(10) Uani 1 1 d . . . H 1
N17 N -0.5307(13) 0.8367(4) 1.1964(6) 0.116(5) Uani 1 1 d D U . . .
H17A H -0.507245 0.854616 1.190392 0.139 Uiso 1 1 calc R U . D .
O6G O -0.808(8) 0.499(2) 1.039(6) 0.27(4) Uani 0.4 1 d . U P G -1


_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 Cl2 2.308(5) . ?
Pd1 Cl1 2.313(3) . ?
Pd1 N1 2.041(18) . ?
Pd1 N2 2.038(12) . ?
Pd4 Cl10 2.305(3) . ?
Pd4 Cl9 2.315(5) . ?
Pd4 N9 2.056(11) . ?
Pd4 N10 2.089(16) . ?
Pd2 Cl4 2.311(6) . ?
Pd2 Cl3 2.294(6) . ?
Pd2 N4 1.954(17) . ?
Pd2 N3 2.048(18) . ?
Pd6 Cl8 2.292(6) . ?
Pd6 Cl7 2.304(6) . ?
Pd6 N8 2.055(18) . ?
Pd6 N7 2.09(2) . ?
Pd10 Cl20 2.306(4) . ?
Pd10 Cl19 2.290(5) . ?
Pd10 N20 2.040(14) . ?
Pd10 N19 2.050(15) . ?
Pd3 Cl6 2.294(7) . ?
Pd3 Cl5 2.309(4) . ?
Pd3 N5 2.00(2) . ?
Pd3 N6 2.070(14) . ?
Pd5 Cl12 2.299(5) . ?
Pd5 Cl11 2.293(7) . ?
Pd5 N11 2.059(15) . ?
Pd5 N12 2.07(2) . ?
Pd7 Cl13 2.293(5) . ?
Pd7 Cl14 2.311(5) . ?
Pd7 N14 2.051(17) . ?
Pd7 N13 2.059(16) . ?
Pd11 Cl22 2.312(12) . ?
Pd11 Cl21 2.226(13) . ?
Pd11 N21 1.977(18) . ?
Pd11 N22 2.036(18) . ?
Pd9 Cl17 2.275(14) . ?
Pd9 Cl18 2.313(13) . ?
Pd9 N18 1.92(2) . ?
Pd9 N17 2.004(12) . ?
N11 H11 1.0000 . ?
N11 C70 1.52(2) . ?
N11 C71 1.49(2) . ?
C41 H41 0.9500 . ?
C41 C36 1.35(3) . ?
C41 C40 1.31(3) . ?
C155 C160 1.3900 . ?
C155 C156 1.3900 . ?
C155 N22 1.487(16) . ?
C160 C159 1.3900 . ?
C160 N21 1.488(18) . ?
C159 H159 0.9500 . ?
C159 C158 1.3900 . ?
C158 H158 0.9500 . ?
C158 C157 1.3900 . ?
C157 H157 0.9500 . ?
C157 C156 1.3900 . ?
C156 H156 0.9500 . ?
N4 H4 1.0000 . ?
N4 C20 1.533(19) . ?
N4 C21 1.60(2) . ?
C22 C21 1.55(3) . ?
C22 C27 1.48(3) . ?
C22 C23 1.31(3) . ?
N20 H20 1.0000 . ?
N20 C127 1.51(2) . ?
N20 C168 1.45(2) . ?
N3 H3 1.0000 . ?
N3 C15 1.425(19) . ?
N3 C14 1.491(18) . ?
N9 H9A 1.0000 . ?
N9 C57 1.442(17) . ?
N9 C56 1.512(19) . ?
C20 C19 1.3900 . ?
C20 C15 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.358(18) . ?
C54 C53 1.37(3) . ?
C55 H55 0.9500 . ?
C55 C50 1.41(3) . ?
C128 H128 0.9500 . ?
C128 C127 1.40(3) . ?
C128 C129 1.27(3) . ?
N1 H1 1.0000 . ?
N1 C42 1.52(2) . ?
N1 C1 1.451(16) . ?
N12 H12A 1.0000 . ?
N12 C77 1.49(2) . ?
N12 C76 1.46(2) . ?
N2 H2 1.0000 . ?
N2 C7 1.506(16) . ?
N2 C6 1.45(2) . ?
N14 H14 1.0000 . ?
N14 C91 1.40(2) . ?
N14 C90 1.541(19) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C67 1.52(2) . ?
C80 H80 0.9500 . ?
C80 C79 1.36(3) . ?
C80 C81 1.36(3) . ?
C36 C37 1.48(3) . ?
C36 C35 1.50(2) . ?
C124 H124 0.9500 . ?
C124 C125 1.3900 . ?
C124 C123 1.3900 . ?
C125 H125 0.9500 . ?
C125 C120 1.3900 . ?
C120 C121 1.3900 . ?
C120 C119 1.434(13) . ?
C121 H121 0.9500 . ?
C121 C122 1.3900 . ?
C122 H122 0.9500 . ?
C122 C123 1.3900 . ?
C123 C126 1.480(18) . ?
C52 H52 0.9500 . ?
C52 C51 1.41(2) . ?
C52 C53 1.47(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C51 H51 0.9500 . ?
C51 C50 1.38(3) . ?
C127 C132 1.36(2) . ?
C79 H79 0.9500 . ?
C79 C78 1.37(3) . ?
Cl16 Pd8 2.01(2) . ?
C11 C14 1.509(19) . ?
C11 C12 1.36(3) . ?
C11 C10 1.41(3) . ?
N10 H10A 1.0000 . ?
N10 C62 1.473(16) . ?
N10 C63 1.48(2) . ?
C8 C7 1.526(18) . ?
C8 C9 1.34(3) . ?
C8 C13 1.39(3) . ?
N8 H8 1.0000 . ?
N8 C49 1.504(17) . ?
N8 C48 1.43(2) . ?
N13 H13C 1.0000 . ?
N13 C85 1.449(17) . ?
N13 C126 1.502(19) . ?
C168 H16A 0.9900 . ?
C168 H16B 0.9900 . ?
C168 C165 1.48(2) . ?
C82 H82 0.9500 . ?
C82 C83 1.43(3) . ?
C82 C81 1.40(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C64 C63 1.54(2) . ?
C64 C65 1.38(3) . ?
C64 C69 1.39(2) . ?
C53 C56 1.49(2) . ?
C62 C57 1.3900 . ?
C62 C61 1.3900 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C61 H61 0.9500 . ?
C66 H66 0.9500 . ?
C66 C65 1.43(2) . ?
C66 C67 1.35(2) . ?
N18 H18A 1.0000 . ?
N18 C118 1.434(16) . ?
N18 C119 1.508(13) . ?
C40 H40 0.9500 . ?
C40 C39 1.39(3) . ?
N19 H19A 1.0000 . ?
N19 C132 1.48(2) . ?
N19 C133 1.59(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.35(3) . ?
C38 C37 1.42(3) . ?
C78 C83 1.41(3) . ?
C78 C77 1.54(3) . ?
C50 C49 1.535(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C39 1.54(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.38(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.388(12) . ?
C26 H26 0.9500 . ?
C26 C25 1.35(4) . ?
C26 C27 1.45(3) . ?
C25 C28 1.42(3) . ?
C25 C24 1.42(3) . ?
C129 H129 0.9500 . ?
C129 C130 1.36(2) . ?
N7 H7 1.0000 . ?
N7 C84 1.44(2) . ?
N7 C43 1.44(2) . ?
C90 C89 1.3900 . ?
C90 C85 1.3900 . ?
C89 H89 0.9500 . ?
C89 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C85 1.3900 . ?
N5 H5 1.0000 . ?
N5 C28 1.50(3) . ?
N5 C29 1.46(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C13 1.44(2) . ?
C132 C131 1.37(3) . ?
C65 H65 0.9500 . ?
C67 C68 1.37(3) . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C96 C95 1.3900 . ?
C97 H97 0.9500 . ?
C97 C92 1.3900 . ?
C92 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 C98 1.422(12) . ?
C83 H83 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.37(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C13 H13 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C6 C5 1.3900 . ?
C6 C1 1.3900 . ?
C5 H5A 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4A 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3A 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2A 0.9500 . ?
C2 C1 1.3900 . ?
C131 H131 0.9500 . ?
C131 C130 1.35(3) . ?
C37 H37 0.9500 . ?
N6 H6 1.0000 . ?
N6 C35 1.51(2) . ?
N6 C34 1.40(2) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C133 H13A 0.9900 . ?
C133 H13B 0.9900 . ?
C133 C134 1.48(2) . ?
C167 H167 0.9500 . ?
C167 C162 1.33(3) . ?
C167 C166 1.43(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C10 H10 0.9500 . ?
C27 H27 0.9500 . ?
C165 C166 1.44(2) . ?
C165 C164 1.39(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C81 1.46(3) . ?
C118 C113 1.3900 . ?
C118 C117 1.3900 . ?
C113 C114 1.3900 . ?
C113 N17 1.463(11) . ?
C114 H114 0.9500 . ?
C114 C115 1.3900 . ?
C115 H115 0.9500 . ?
C115 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C117 1.3900 . ?
C117 H117 0.9500 . ?
C119 H11A 0.9900 . ?
C119 H11B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C24 1.33(3) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C109 1.46(2) . ?
C112 N17 1.525(17) . ?
C126 H12B 0.9900 . ?
C126 H12C 0.9900 . ?
Cl15 Pd8 2.31(3) . ?
C162 C163 1.41(3) . ?
C162 C161 1.52(3) . ?
C137 C136 1.3900 . ?
C137 C138 1.3900 . ?
C137 C140 1.59(4) . ?
C136 H136 0.9500 . ?
C136 C135 1.3900 . ?
C135 H135 0.9500 . ?
C135 C134 1.3900 . ?
C134 C139 1.3900 . ?
C139 H139 0.9500 . ?
C139 C138 1.3900 . ?
C138 H138 0.9500 . ?
C130 H130 0.9500 . ?
C163 H163 0.9500 . ?
C163 C164 1.39(3) . ?
C166 H166 0.9500 . ?
N21 H21 1.0000 . ?
N21 C161 1.46(2) . ?
C164 H164 0.9500 . ?
C140 H14C 0.9900 . ?
C140 H14D 0.9900 . ?
C140 N24 1.52(2) . ?
C68 H68 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.3900 . ?
C72 C73 1.3900 . ?
C71 C76 1.3900 . ?
C76 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C73 1.3900 . ?
C73 H73 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C44 C43 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 C43 1.3900 . ?
Pd8 N15 1.99(2) . ?
Pd8 N16 1.99(2) . ?
Pd12 Cl23 2.412(13) . ?
Pd12 Cl24 2.377(18) . ?
Pd12 N23 1.99(2) . ?
Pd12 N24 1.995(17) . ?
C24 H24 0.9500 . ?
C161 H16C 0.9900 . ?
C161 H16D 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C33 C32 1.3900 . ?
C34 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C104 C99 1.3900 . ?
C104 C103 1.3900 . ?
C104 N16 1.60(5) . ?
C99 C100 1.3900 . ?
C99 N15 1.49(4) . ?
C100 H100 0.9500 . ?
C100 C101 1.3900 . ?
C101 H101 0.9500 . ?
C101 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C103 1.3900 . ?
C103 H103 0.9500 . ?
C109 C110 1.3900 . ?
C109 C108 1.3900 . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C106 1.3900 . ?
C106 C107 1.3900 . ?
C106 C105 1.465(18) . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C108 H108 0.9500 . ?
N22 H22 1.0000 . ?
N22 C154 1.46(2) . ?
C147 H14E 0.9900 . ?
C147 H14F 0.9900 . ?
C147 C148 1.504(18) . ?
C147 N23 1.50(2) . ?
N15 H15 1.0000 . ?
N15 C98 1.53(2) . ?
C9G H9GA 0.9500 . ?
C9G H9GB 0.9500 . ?
C9G C8G 1.49(3) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
N16 H16E 1.0000 . ?
N16 C105 1.49(2) . ?
C154 H15A 0.9900 . ?
C154 H15B 0.9900 . ?
C154 C151 1.52(2) . ?
C151 C150 1.3900 . ?
C151 C152 1.3900 . ?
C150 H150 0.9500 . ?
C150 C149 1.3900 . ?
C149 H149 0.9500 . ?
C149 C148 1.3900 . ?
C148 C153 1.3900 . ?
C153 H153 0.9500 . ?
C153 C152 1.3900 . ?
C152 H152 0.9500 . ?
N23 H23A 1.0000 . ?
N23 C146 1.505(16) . ?
N24 H24A 1.0000 . ?
N24 C141 1.483(16) . ?
C105 H10B 0.9900 . ?
C105 H10C 0.9900 . ?
C141 C146 1.3900 . ?
C141 C142 1.3900 . ?
C146 C145 1.3900 . ?
C145 H145 0.9500 . ?
C145 C144 1.3900 . ?
C144 H144 0.9500 . ?
C144 C143 1.3900 . ?
C143 H143 0.9500 . ?
C143 C142 1.3900 . ?
C142 H142 0.9500 . ?
C5G H5G 1.0000 . ?
C5G C8G 1.51(2) . ?
C5G C4G 1.51(3) . ?
C5G C6G 1.54(3) . ?
C8G C10G 1.50(3) . ?
C4G H4GA 0.9900 . ?
C4G H4GB 0.9900 . ?
C4G C3G 1.56(2) . ?
C10G H10D 0.9800 . ?
C10G H10E 0.9800 . ?
C10G H10F 0.9800 . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C6G C7G 1.55(2) . ?
C2G C3G 1.52(3) . ?
C2G C1G 1.55(2) . ?
C2G C7G 1.57(3) . ?
C2G O6G 1.92(12) . ?
C3G H3G 0.9500 . ?
C3G O6G 1.55(11) . ?
C1G H1GA 0.9800 . ?
C1G H1GB 0.9800 . ?
C1G H1GC 0.9800 . ?
C1G O6G 1.86(12) . ?
C7G H7GA 0.9900 . ?
C7G H7GB 0.9900 . ?
N17 H17A 1.0000 . ?

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
Cl2 Pd1 Cl1 94.29(18) . . ?
N1 Pd1 Cl2 174.7(3) . . ?
N1 Pd1 Cl1 90.1(3) . . ?
N2 Pd1 Cl2 91.1(5) . . ?
N2 Pd1 Cl1 171.6(4) . . ?
N2 Pd1 N1 84.9(6) . . ?
Cl10 Pd4 Cl9 93.38(18) . . ?
N9 Pd4 Cl10 170.7(4) . . ?
N9 Pd4 Cl9 92.5(4) . . ?
N9 Pd4 N10 84.7(6) . . ?
N10 Pd4 Cl10 89.8(4) . . ?
N10 Pd4 Cl9 175.8(3) . . ?
Cl3 Pd2 Cl4 92.5(2) . . ?
N4 Pd2 Cl4 90.0(5) . . ?
N4 Pd2 Cl3 177.4(5) . . ?
N4 Pd2 N3 84.1(6) . . ?
N3 Pd2 Cl4 173.9(4) . . ?
N3 Pd2 Cl3 93.4(4) . . ?
Cl8 Pd6 Cl7 93.1(2) . . ?
N8 Pd6 Cl8 92.5(5) . . ?
N8 Pd6 Cl7 174.0(4) . . ?
N8 Pd6 N7 83.1(7) . . ?
N7 Pd6 Cl8 175.1(5) . . ?
N7 Pd6 Cl7 91.4(5) . . ?
Cl19 Pd10 Cl20 93.53(19) . . ?
N20 Pd10 Cl20 89.9(4) . . ?
N20 Pd10 Cl19 176.6(4) . . ?
N20 Pd10 N19 84.3(5) . . ?
N19 Pd10 Cl20 174.2(4) . . ?
N19 Pd10 Cl19 92.3(4) . . ?
Cl6 Pd3 Cl5 92.9(2) . . ?
N5 Pd3 Cl6 174.8(5) . . ?
N5 Pd3 Cl5 92.2(5) . . ?
N5 Pd3 N6 83.6(7) . . ?
N6 Pd3 Cl6 91.4(6) . . ?
N6 Pd3 Cl5 175.7(6) . . ?
Cl11 Pd5 Cl12 92.3(2) . . ?
N11 Pd5 Cl12 176.9(5) . . ?
N11 Pd5 Cl11 89.6(6) . . ?
N11 Pd5 N12 85.3(7) . . ?
N12 Pd5 Cl12 92.9(4) . . ?
N12 Pd5 Cl11 174.8(4) . . ?
Cl13 Pd7 Cl14 94.12(19) . . ?
N14 Pd7 Cl13 168.7(6) . . ?
N14 Pd7 Cl14 91.8(5) . . ?
N14 Pd7 N13 83.8(6) . . ?
N13 Pd7 Cl13 90.6(4) . . ?
N13 Pd7 Cl14 175.0(5) . . ?
Cl21 Pd11 Cl22 92.3(5) . . ?
N21 Pd11 Cl22 173.4(6) . . ?
N21 Pd11 Cl21 91.3(6) . . ?
N21 Pd11 N22 89.5(7) . . ?
N22 Pd11 Cl22 87.5(6) . . ?
N22 Pd11 Cl21 173.7(8) . . ?
Cl17 Pd9 Cl18 90.6(7) . . ?
N18 Pd9 Cl17 173.8(9) . . ?
N18 Pd9 Cl18 86.6(8) . . ?
N18 Pd9 N17 87.2(8) . . ?
N17 Pd9 Cl17 95.7(7) . . ?
N17 Pd9 Cl18 173.5(8) . . ?
Pd5 N11 H11 109.0 . . ?
C70 N11 Pd5 110.2(11) . . ?
C70 N11 H11 109.0 . . ?
C71 N11 Pd5 106.6(10) . . ?
C71 N11 H11 109.0 . . ?
C71 N11 C70 112.9(17) . . ?
C36 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C36 122(2) . . ?
C160 C155 C156 120.0 . . ?
C160 C155 N22 123.9(12) . . ?
C156 C155 N22 115.9(12) . . ?
C155 C160 N21 113.9(12) . . ?
C159 C160 C155 120.0 . . ?
C159 C160 N21 126.1(12) . . ?
C160 C159 H159 120.0 . . ?
C158 C159 C160 120.0 . . ?
C158 C159 H159 120.0 . . ?
C159 C158 H158 120.0 . . ?
C159 C158 C157 120.0 . . ?
C157 C158 H158 120.0 . . ?
C158 C157 H157 120.0 . . ?
C156 C157 C158 120.0 . . ?
C156 C157 H157 120.0 . . ?
C155 C156 H156 120.0 . . ?
C157 C156 C155 120.0 . . ?
C157 C156 H156 120.0 . . ?
Pd2 N4 H4 109.2 . . ?
C20 N4 Pd2 111.0(9) . . ?
C20 N4 H4 109.2 . . ?
C20 N4 C21 106.6(15) . . ?
C21 N4 Pd2 111.5(12) . . ?
C21 N4 H4 109.2 . . ?
C27 C22 C21 110(2) . . ?
C23 C22 C21 123(2) . . ?
C23 C22 C27 126.7(19) . . ?
Pd10 N20 H20 107.2 . . ?
C127 N20 Pd10 107.1(10) . . ?
C127 N20 H20 107.2 . . ?
C168 N20 Pd10 113.3(12) . . ?
C168 N20 H20 107.2 . . ?
C168 N20 C127 114.5(15) . . ?
Pd2 N3 H3 104.1 . . ?
C15 N3 Pd2 110.9(9) . . ?
C15 N3 H3 104.1 . . ?
C15 N3 C14 114.7(16) . . ?
C14 N3 Pd2 117.1(13) . . ?
C14 N3 H3 104.1 . . ?
Pd4 N9 H9A 107.5 . . ?
C57 N9 Pd4 107.2(8) . . ?
C57 N9 H9A 107.5 . . ?
C57 N9 C56 116.0(12) . . ?
C56 N9 Pd4 110.6(9) . . ?
C56 N9 H9A 107.5 . . ?
C19 C20 N4 125.7(9) . . ?
C19 C20 C15 120.0 . . ?
C15 C20 N4 114.3(9) . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C20 C15 N3 117.4(10) . . ?
C16 C15 N3 122.6(10) . . ?
C16 C15 C20 120.0 . . ?
C55 C54 H54 118.5 . . ?
C55 C54 C53 123.1(18) . . ?
C53 C54 H54 118.5 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C50 121.1(18) . . ?
C50 C55 H55 119.5 . . ?
C127 C128 H128 117.7 . . ?
C129 C128 H128 117.7 . . ?
C129 C128 C127 124.6(17) . . ?
Pd1 N1 H1 106.1 . . ?
C42 N1 Pd1 115.7(12) . . ?
C42 N1 H1 106.1 . . ?
C1 N1 Pd1 108.2(10) . . ?
C1 N1 H1 106.1 . . ?
C1 N1 C42 113.9(13) . . ?
Pd5 N12 H12A 107.2 . . ?
C77 N12 Pd5 113.3(14) . . ?
C77 N12 H12A 107.2 . . ?
C76 N12 Pd5 109.1(11) . . ?
C76 N12 H12A 107.2 . . ?
C76 N12 C77 112.6(16) . . ?
Pd1 N2 H2 107.3 . . ?
C7 N2 Pd1 113.8(9) . . ?
C7 N2 H2 107.3 . . ?
C6 N2 Pd1 106.2(8) . . ?
C6 N2 H2 107.3 . . ?
C6 N2 C7 114.6(13) . . ?
Pd7 N14 H14 100.5 . . ?
C91 N14 Pd7 124.7(14) . . ?
C91 N14 H14 100.5 . . ?
C91 N14 C90 120.5(19) . . ?
C90 N14 Pd7 104.8(8) . . ?
C90 N14 H14 100.5 . . ?
N11 C70 H70A 108.7 . . ?
N11 C70 H70B 108.7 . . ?
N11 C70 C67 114.3(14) . . ?
H70A C70 H70B 107.6 . . ?
C67 C70 H70A 108.7 . . ?
C67 C70 H70B 108.7 . . ?
C79 C80 H80 117.3 . . ?
C81 C80 H80 117.3 . . ?
C81 C80 C79 125(2) . . ?
C41 C36 C37 119.7(17) . . ?
C41 C36 C35 125.8(19) . . ?
C37 C36 C35 115(2) . . ?
C125 C124 H124 120.0 . . ?
C125 C124 C123 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 H125 120.0 . . ?
C124 C125 C120 120.0 . . ?
C120 C125 H125 120.0 . . ?
C125 C120 C119 119.3(18) . . ?
C121 C120 C125 120.0 . . ?
C121 C120 C119 120.6(18) . . ?
C120 C121 H121 120.0 . . ?
C120 C121 C122 120.0 . . ?
C122 C121 H121 120.0 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C124 C123 C126 121.9(11) . . ?
C122 C123 C124 120.0 . . ?
C122 C123 C126 118.1(11) . . ?
C51 C52 H52 120.5 . . ?
C51 C52 C53 118.9(18) . . ?
C53 C52 H52 120.5 . . ?
N4 C21 H21A 108.2 . . ?
N4 C21 H21B 108.2 . . ?
C22 C21 N4 116.2(16) . . ?
C22 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C52 C51 H51 119.6 . . ?
C50 C51 C52 120.9(19) . . ?
C50 C51 H51 119.6 . . ?
C128 C127 N20 125.4(14) . . ?
C132 C127 N20 118.8(16) . . ?
C132 C127 C128 115.6(18) . . ?
C80 C79 H79 120.7 . . ?
C80 C79 C78 119(2) . . ?
C78 C79 H79 120.7 . . ?
C12 C11 C14 118.9(19) . . ?
C12 C11 C10 121.4(14) . . ?
C10 C11 C14 119.6(19) . . ?
Pd4 N10 H10A 107.3 . . ?
C62 N10 Pd4 106.3(9) . . ?
C62 N10 H10A 107.3 . . ?
C62 N10 C63 113.8(13) . . ?
C63 N10 Pd4 114.6(12) . . ?
C63 N10 H10A 107.3 . . ?
C9 C8 C7 122.6(17) . . ?
C9 C8 C13 119.3(14) . . ?
C13 C8 C7 117.6(17) . . ?
Pd6 N8 H8 105.5 . . ?
C49 N8 Pd6 114.9(12) . . ?
C49 N8 H8 105.5 . . ?
C48 N8 Pd6 109.9(9) . . ?
C48 N8 H8 105.5 . . ?
C48 N8 C49 114.6(15) . . ?
Pd7 N13 H13C 107.7 . . ?
C85 N13 Pd7 108.2(10) . . ?
C85 N13 H13C 107.7 . . ?
C85 N13 C126 113.9(14) . . ?
C126 N13 Pd7 111.3(11) . . ?
C126 N13 H13C 107.7 . . ?
N20 C168 H16A 108.5 . . ?
N20 C168 H16B 108.5 . . ?
N20 C168 C165 115.0(17) . . ?
H16A C168 H16B 107.5 . . ?
C165 C168 H16A 108.5 . . ?
C165 C168 H16B 108.5 . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C81 C82 C83 121(2) . . ?
N3 C14 C11 109.6(11) . . ?
N3 C14 H14A 109.7 . . ?
N3 C14 H14B 109.7 . . ?
C11 C14 H14A 109.7 . . ?
C11 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C65 C64 C63 119.2(15) . . ?
C65 C64 C69 122.5(15) . . ?
C69 C64 C63 118.3(18) . . ?
C54 C53 C52 117.0(14) . . ?
C54 C53 C56 123.7(17) . . ?
C52 C53 C56 119.2(17) . . ?
C57 C62 N10 118.7(10) . . ?
C57 C62 C61 120.0 . . ?
C61 C62 N10 120.6(9) . . ?
C62 C57 N9 118.1(9) . . ?
C62 C57 C58 120.0 . . ?
C58 C57 N9 121.8(9) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C65 C66 H66 118.4 . . ?
C67 C66 H66 118.4 . . ?
C67 C66 C65 123(2) . . ?
Pd9 N18 H18A 108.7 . . ?
C118 N18 Pd9 109.1(13) . . ?
C118 N18 H18A 108.7 . . ?
C118 N18 C119 103.3(19) . . ?
C119 N18 Pd9 117.9(18) . . ?
C119 N18 H18A 108.7 . . ?
C41 C40 H40 118.0 . . ?
C41 C40 C39 124(2) . . ?
C39 C40 H40 118.0 . . ?
Pd10 N19 H19A 107.6 . . ?
C132 N19 Pd10 109.8(9) . . ?
C132 N19 H19A 107.6 . . ?
C132 N19 C133 112.5(15) . . ?
C133 N19 Pd10 111.6(11) . . ?
C133 N19 H19A 107.6 . . ?
C39 C38 H38 117.4 . . ?
C39 C38 C37 125.1(18) . . ?
C37 C38 H38 117.4 . . ?
C79 C78 C83 120(2) . . ?
C79 C78 C77 120.2(19) . . ?
C83 C78 C77 119(3) . . ?
C55 C50 C49 118.4(18) . . ?
C51 C50 C55 118.9(14) . . ?
C51 C50 C49 122.7(18) . . ?
N2 C7 C8 113.2(13) . . ?
N2 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
N1 C42 C39 110.7(13) . . ?
H42A C42 H42B 108.1 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.4(19) . . ?
C10 C9 H9 118.8 . . ?
N9 C56 H56A 109.8 . . ?
N9 C56 H56B 109.8 . . ?
C53 C56 N9 109.3(12) . . ?
C53 C56 H56A 109.8 . . ?
C53 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
N14 C91 H91A 111.1 . . ?
N14 C91 H91B 111.1 . . ?
H91A C91 H91B 109.0 . . ?
C92 C91 N14 103.5(13) . . ?
C92 C91 H91A 111.1 . . ?
C92 C91 H91B 111.1 . . ?
C25 C26 H26 116.6 . . ?
C25 C26 C27 127(2) . . ?
C27 C26 H26 116.6 . . ?
C26 C25 C28 116(2) . . ?
C26 C25 C24 116(2) . . ?
C24 C25 C28 128(3) . . ?
C128 C129 H129 120.1 . . ?
C128 C129 C130 119.9(19) . . ?
C130 C129 H129 120.1 . . ?
Pd6 N7 H7 107.4 . . ?
C84 N7 Pd6 108.4(15) . . ?
C84 N7 H7 107.4 . . ?
C43 N7 Pd6 107.2(9) . . ?
C43 N7 H7 107.4 . . ?
C43 N7 C84 118.6(18) . . ?
C89 C90 N14 122.9(9) . . ?
C89 C90 C85 120.0 . . ?
C85 C90 N14 116.9(9) . . ?
C90 C89 H89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 C88 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C86 H86 120.0 . . ?
C85 C86 C87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C90 C85 N13 116.9(10) . . ?
C86 C85 N13 123.0(10) . . ?
C86 C85 C90 120.0 . . ?
Pd3 N5 H5 105.7 . . ?
C28 N5 Pd3 112.1(18) . . ?
C28 N5 H5 105.7 . . ?
C29 N5 Pd3 109.5(12) . . ?
C29 N5 H5 105.7 . . ?
C29 N5 C28 117.2(18) . . ?
N10 C63 C64 112.8(14) . . ?
N10 C63 H63A 109.0 . . ?
N10 C63 H63B 109.0 . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 117.9(19) . . ?
C13 C12 H12 121.0 . . ?
C127 C132 N19 116.3(16) . . ?
C127 C132 C131 119.4(19) . . ?
C131 C132 N19 124.2(15) . . ?
C64 C65 C66 114.3(16) . . ?
C64 C65 H65 122.8 . . ?
C66 C65 H65 122.8 . . ?
C66 C67 C70 119(2) . . ?
C66 C67 C68 120.6(18) . . ?
C68 C67 C70 120.5(17) . . ?
C97 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C97 H97 120.0 . . ?
C96 C97 C92 120.0 . . ?
C92 C97 H97 120.0 . . ?
C91 C92 C97 125.9(16) . . ?
C91 C92 C93 113.7(17) . . ?
C93 C92 C97 120.0 . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C96 C95 C98 119.6(10) . . ?
C94 C95 C96 120.0 . . ?
C94 C95 C98 120.4(10) . . ?
C82 C83 H83 120.9 . . ?
C78 C83 C82 118(3) . . ?
C78 C83 H83 120.9 . . ?
C40 C39 C42 122.7(19) . . ?
C38 C39 C40 116.0(17) . . ?
C38 C39 C42 121.2(17) . . ?
C64 C69 H69 119.6 . . ?
C68 C69 C64 120.8(18) . . ?
C68 C69 H69 119.6 . . ?
C25 C28 N5 114.1(18) . . ?
C25 C28 H28A 108.7 . . ?
C25 C28 H28B 108.7 . . ?
N5 C28 H28A 108.7 . . ?
N5 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C8 C13 C12 120.0(19) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
N8 C49 C50 110.8(11) . . ?
N8 C49 H49A 109.5 . . ?
N8 C49 H49B 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C5 C6 N2 121.6(9) . . ?
C5 C6 C1 120.0 . . ?
C1 C6 N2 118.3(9) . . ?
C6 C5 H5A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C6 C1 N1 117.0(11) . . ?
C2 C1 N1 122.3(11) . . ?
C2 C1 C6 120.0 . . ?
C132 C131 H131 119.3 . . ?
C130 C131 C132 121.3(19) . . ?
C130 C131 H131 119.3 . . ?
C36 C37 H37 123.3 . . ?
C38 C37 C36 113(2) . . ?
C38 C37 H37 123.3 . . ?
Pd3 N6 H6 105.7 . . ?
C35 N6 Pd3 109.7(11) . . ?
C35 N6 H6 105.7 . . ?
C34 N6 Pd3 107.5(10) . . ?
C34 N6 H6 105.7 . . ?
C34 N6 C35 121.2(18) . . ?
N12 C77 C78 112.6(15) . . ?
N12 C77 H77A 109.1 . . ?
N12 C77 H77B 109.1 . . ?
C78 C77 H77A 109.1 . . ?
C78 C77 H77B 109.1 . . ?
H77A C77 H77B 107.8 . . ?
N19 C133 H13A 109.2 . . ?
N19 C133 H13B 109.2 . . ?
H13A C133 H13B 107.9 . . ?
C134 C133 N19 112.1(12) . . ?
C134 C133 H13A 109.2 . . ?
C134 C133 H13B 109.2 . . ?
C162 C167 H167 117.9 . . ?
C162 C167 C166 124.3(19) . . ?
C166 C167 H167 117.9 . . ?
C36 C35 N6 111.8(16) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.2 . . ?
N6 C35 H35A 109.3 . . ?
N6 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.7(19) . . ?
C9 C10 H10 120.7 . . ?
C22 C27 H27 126.0 . . ?
C26 C27 C22 108(2) . . ?
C26 C27 H27 126.0 . . ?
C166 C165 C168 117.3(17) . . ?
C164 C165 C168 123.9(17) . . ?
C164 C165 C166 118.8(17) . . ?
N7 C84 H84A 108.2 . . ?
N7 C84 H84B 108.2 . . ?
N7 C84 C81 116.2(17) . . ?
H84A C84 H84B 107.4 . . ?
C81 C84 H84A 108.2 . . ?
C81 C84 H84B 108.2 . . ?
C113 C118 N18 117.3(11) . . ?
C113 C118 C117 120.0 . . ?
C117 C118 N18 122.6(11) . . ?
C118 C113 C114 120.0 . . ?
C118 C113 N17 116.5(8) . . ?
C114 C113 N17 123.3(8) . . ?
C113 C114 H114 120.0 . . ?
C113 C114 C115 120.0 . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 H116 120.0 . . ?
C115 C116 C117 120.0 . . ?
C117 C116 H116 120.0 . . ?
C118 C117 H117 120.0 . . ?
C116 C117 C118 120.0 . . ?
C116 C117 H117 120.0 . . ?
C120 C119 N18 121.7(18) . . ?
C120 C119 H11A 106.9 . . ?
C120 C119 H11B 106.9 . . ?
N18 C119 H11A 106.9 . . ?
N18 C119 H11B 106.9 . . ?
H11A C119 H11B 106.7 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.1(18) . . ?
C24 C23 H23 120.4 . . ?
H11C C112 H11D 107.1 . . ?
C109 C112 H11C 107.7 . . ?
C109 C112 H11D 107.7 . . ?
C109 C112 N17 118.3(19) . . ?
N17 C112 H11C 107.7 . . ?
N17 C112 H11D 107.7 . . ?
C80 C81 C82 116.4(19) . . ?
C80 C81 C84 123(3) . . ?
C82 C81 C84 120(2) . . ?
C123 C126 N13 113.7(12) . . ?
C123 C126 H12B 108.8 . . ?
C123 C126 H12C 108.8 . . ?
N13 C126 H12B 108.8 . . ?
N13 C126 H12C 108.8 . . ?
H12B C126 H12C 107.7 . . ?
C167 C162 C163 119.0(18) . . ?
C167 C162 C161 123(2) . . ?
C163 C162 C161 118(2) . . ?
C136 C137 C138 120.0 . . ?
C136 C137 C140 121(2) . . ?
C138 C137 C140 119(2) . . ?
C137 C136 H136 120.0 . . ?
C137 C136 C135 120.0 . . ?
C135 C136 H136 120.0 . . ?
C136 C135 H135 120.0 . . ?
C136 C135 C134 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C134 C133 120.0(15) . . ?
C139 C134 C133 120.0(15) . . ?
C139 C134 C135 120.0 . . ?
C134 C139 H139 120.0 . . ?
C138 C139 C134 120.0 . . ?
C138 C139 H139 120.0 . . ?
C137 C138 H138 120.0 . . ?
C139 C138 C137 120.0 . . ?
C139 C138 H138 120.0 . . ?
C129 C130 H130 120.7 . . ?
C131 C130 C129 119(2) . . ?
C131 C130 H130 120.7 . . ?
C162 C163 H163 120.0 . . ?
C164 C163 C162 120(2) . . ?
C164 C163 H163 120.0 . . ?
C167 C166 C165 116.2(18) . . ?
C167 C166 H166 121.9 . . ?
C165 C166 H166 121.9 . . ?
Pd11 N21 H21 103.8 . . ?
C160 N21 Pd11 105.4(11) . . ?
C160 N21 H21 103.8 . . ?
C161 N21 Pd11 122.6(17) . . ?
C161 N21 C160 115.2(18) . . ?
C161 N21 H21 103.8 . . ?
C165 C164 C163 122(2) . . ?
C165 C164 H164 119.2 . . ?
C163 C164 H164 119.2 . . ?
C137 C140 H14C 109.3 . . ?
C137 C140 H14D 109.3 . . ?
H14C C140 H14D 108.0 . . ?
N24 C140 C137 112(2) . . ?
N24 C140 H14C 109.3 . . ?
N24 C140 H14D 109.3 . . ?
C67 C68 C69 118.6(16) . . ?
C67 C68 H68 120.7 . . ?
C69 C68 H68 120.7 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C71 N11 120.8(11) . . ?
C76 C71 N11 119.1(11) . . ?
C76 C71 C72 120.0 . . ?
C71 C76 N12 117.4(13) . . ?
C71 C76 C75 120.0 . . ?
C75 C76 N12 122.1(13) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 N8 121.5(10) . . ?
C43 C48 N8 117.9(10) . . ?
C43 C48 C47 120.0 . . ?
C44 C43 N7 121.7(10) . . ?
C48 C43 N7 118.1(10) . . ?
C48 C43 C44 120.0 . . ?
Cl16 Pd8 Cl15 79.4(9) . . ?
N15 Pd8 Cl16 174.0(17) . . ?
N15 Pd8 Cl15 95.2(16) . . ?
N15 Pd8 N16 90.3(19) . . ?
N16 Pd8 Cl16 95.2(15) . . ?
N16 Pd8 Cl15 174.5(15) . . ?
Cl24 Pd12 Cl23 98.8(6) . . ?
N23 Pd12 Cl23 93.0(8) . . ?
N23 Pd12 Cl24 167.9(8) . . ?
N23 Pd12 N24 82.3(10) . . ?
N24 Pd12 Cl23 175.2(9) . . ?
N24 Pd12 Cl24 86.0(8) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 C25 123(2) . . ?
C23 C24 H24 118.5 . . ?
C162 C161 H16C 110.1 . . ?
C162 C161 H16D 110.1 . . ?
N21 C161 C162 107.8(19) . . ?
N21 C161 H16C 110.1 . . ?
N21 C161 H16D 110.1 . . ?
H16C C161 H16D 108.5 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 N6 121.4(12) . . ?
C29 C34 N6 118.1(13) . . ?
C29 C34 C33 120.0 . . ?
C34 C29 N5 116.3(14) . . ?
C34 C29 C30 120.0 . . ?
C30 C29 N5 123.5(14) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C99 C104 C103 120.0 . . ?
C99 C104 N16 123(3) . . ?
C103 C104 N16 117(3) . . ?
C104 C99 C100 120.0 . . ?
C104 C99 N15 110(3) . . ?
C100 C99 N15 128(3) . . ?
C99 C100 H100 120.0 . . ?
C99 C100 C101 120.0 . . ?
C101 C100 H100 120.0 . . ?
C100 C101 H101 120.0 . . ?
C100 C101 C102 120.00(5) . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C110 C109 C112 120.1(6) . . ?
C110 C109 C108 120.0 . . ?
C108 C109 C112 119.8(6) . . ?
C109 C110 H110 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 120.0 . . ?
C110 C111 C106 120.0 . . ?
C106 C111 H111 120.0 . . ?
C111 C106 C105 123(2) . . ?
C107 C106 C111 120.0 . . ?
C107 C106 C105 117(2) . . ?
C106 C107 H107 120.0 . . ?
C106 C107 C108 120.0 . . ?
C108 C107 H107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C107 C108 C109 120.0 . . ?
C107 C108 H108 120.0 . . ?
Pd11 N22 H22 108.7 . . ?
C155 N22 Pd11 98.7(10) . . ?
C155 N22 H22 108.7 . . ?
C154 N22 Pd11 122.0(17) . . ?
C154 N22 C155 109.2(18) . . ?
C154 N22 H22 108.7 . . ?
H14E C147 H14F 108.9 . . ?
C148 C147 H14E 110.8 . . ?
C148 C147 H14F 110.8 . . ?
N23 C147 H14E 110.8 . . ?
N23 C147 H14F 110.8 . . ?
N23 C147 C148 104.8(15) . . ?
Pd8 N15 H15 104.8 . . ?
C99 N15 Pd8 109(3) . . ?
C99 N15 H15 104.8 . . ?
C99 N15 C98 117(3) . . ?
C98 N15 Pd8 115.5(18) . . ?
C98 N15 H15 104.8 . . ?
H9GA C9G H9GB 120.0 . . ?
C8G C9G H9GA 120.0 . . ?
C8G C9G H9GB 120.0 . . ?
C95 C98 N15 115.9(15) . . ?
C95 C98 H98A 108.3 . . ?
C95 C98 H98B 108.3 . . ?
N15 C98 H98A 108.3 . . ?
N15 C98 H98B 108.3 . . ?
H98A C98 H98B 107.4 . . ?
Pd8 N16 H16E 113.9 . . ?
C104 N16 Pd8 101(2) . . ?
C104 N16 H16E 113.9 . . ?
C105 N16 Pd8 108(2) . . ?
C105 N16 C104 106(3) . . ?
C105 N16 H16E 113.9 . . ?
N22 C154 H15A 110.7 . . ?
N22 C154 H15B 110.7 . . ?
N22 C154 C151 105(2) . . ?
H15A C154 H15B 108.8 . . ?
C151 C154 H15A 110.7 . . ?
C151 C154 H15B 110.7 . . ?
C150 C151 C154 118.0(18) . . ?
C150 C151 C152 120.0 . . ?
C152 C151 C154 121.8(18) . . ?
C151 C150 H150 120.0 . . ?
C149 C150 C151 120.0 . . ?
C149 C150 H150 120.0 . . ?
C150 C149 H149 120.0 . . ?
C150 C149 C148 120.0 . . ?
C148 C149 H149 120.0 . . ?
C149 C148 C147 120.0(10) . . ?
C153 C148 C147 120.0(10) . . ?
C153 C148 C149 120.0 . . ?
C148 C153 H153 120.0 . . ?
C148 C153 C152 120.0 . . ?
C152 C153 H153 120.0 . . ?
C151 C152 H152 120.0 . . ?
C153 C152 C151 120.0 . . ?
C153 C152 H152 120.0 . . ?
Pd12 N23 H23A 97.9 . . ?
C147 N23 Pd12 116.2(19) . . ?
C147 N23 H23A 97.9 . . ?
C147 N23 C146 127(2) . . ?
C146 N23 Pd12 110.7(13) . . ?
C146 N23 H23A 97.9 . . ?
C140 N24 Pd12 106.5(18) . . ?
C140 N24 H24A 109.8 . . ?
Pd12 N24 H24A 109.8 . . ?
C141 N24 C140 110(2) . . ?
C141 N24 Pd12 110.4(13) . . ?
C141 N24 H24A 109.8 . . ?
C106 C105 N16 126(2) . . ?
C106 C105 H10B 105.9 . . ?
C106 C105 H10C 105.9 . . ?
N16 C105 H10B 105.9 . . ?
N16 C105 H10C 105.9 . . ?
H10B C105 H10C 106.2 . . ?
C146 C141 N24 115.7(12) . . ?
C146 C141 C142 120.0 . . ?
C142 C141 N24 124.1(12) . . ?
C141 C146 N23 113.1(13) . . ?
C141 C146 C145 120.0 . . ?
C145 C146 N23 126.8(12) . . ?
C146 C145 H145 120.0 . . ?
C144 C145 C146 120.0 . . ?
C144 C145 H145 120.0 . . ?
C145 C144 H144 120.0 . . ?
C145 C144 C143 120.0 . . ?
C143 C144 H144 120.0 . . ?
C144 C143 H143 120.0 . . ?
C142 C143 C144 120.0 . . ?
C142 C143 H143 120.0 . . ?
C141 C142 H142 120.0 . . ?
C143 C142 C141 120.0 . . ?
C143 C142 H142 120.0 . . ?
C8G C5G H5G 100.7 . . ?
C8G C5G C6G 111(2) . . ?
C4G C5G H5G 100.7 . . ?
C4G C5G C8G 114(2) . . ?
C4G C5G C6G 125(5) . . ?
C6G C5G H5G 100.7 . . ?
C9G C8G C5G 118(3) . . ?
C9G C8G C10G 128(4) . . ?
C10G C8G C5G 114(2) . . ?
C5G C4G H4GA 109.2 . . ?
C5G C4G H4GB 109.2 . . ?
C5G C4G C3G 112(2) . . ?
H4GA C4G H4GB 107.9 . . ?
C3G C4G H4GA 109.2 . . ?
C3G C4G H4GB 109.2 . . ?
C8G C10G H10D 109.5 . . ?
C8G C10G H10E 109.5 . . ?
C8G C10G H10F 109.5 . . ?
H10D C10G H10E 109.5 . . ?
H10D C10G H10F 109.5 . . ?
H10E C10G H10F 109.5 . . ?
C5G C6G H6GA 109.4 . . ?
C5G C6G H6GB 109.4 . . ?
C5G C6G C7G 111(2) . . ?
H6GA C6G H6GB 108.0 . . ?
C7G C6G H6GA 109.4 . . ?
C7G C6G H6GB 109.4 . . ?
C3G C2G C1G 114(2) . . ?
C3G C2G C7G 131(3) . . ?
C3G C2G O6G 52(4) . . ?
C1G C2G C7G 110(2) . . ?
C1G C2G O6G 64(4) . . ?
C7G C2G O6G 148(6) . . ?
C4G C3G H3G 124.7 . . ?
C2G C3G C4G 111(2) . . ?
C2G C3G H3G 124.7 . . ?
C2G C3G O6G 77(5) . . ?
O6G C3G C4G 165(8) . . ?
O6G C3G H3G 48.8 . . ?
C2G C1G H1GA 109.5 . . ?
C2G C1G H1GB 109.5 . . ?
C2G C1G H1GC 109.5 . . ?
C2G C1G O6G 68(4) . . ?
H1GA C1G H1GB 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
O6G C1G H1GA 106.5 . . ?
O6G C1G H1GB 45.7 . . ?
O6G C1G H1GC 142.2 . . ?
C6G C7G C2G 109(2) . . ?
C6G C7G H7GA 109.9 . . ?
C6G C7G H7GB 109.9 . . ?
C2G C7G H7GA 109.9 . . ?
C2G C7G H7GB 109.9 . . ?
H7GA C7G H7GB 108.3 . . ?
Pd9 N17 H17A 106.2 . . ?
C113 N17 Pd9 105.1(9) . . ?
C113 N17 C112 116.4(15) . . ?
C113 N17 H17A 106.2 . . ?
C112 N17 Pd9 115.9(14) . . ?
C112 N17 H17A 106.2 . . ?
C3G O6G C2G 51(3) . . ?
C3G O6G C1G 98(6) . . ?
C1G O6G C2G 48(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C42 C39 -53.6(17) . . . . ?
Pd1 N1 C1 C6 4.9(10) . . . . ?
Pd1 N1 C1 C2 -165.5(6) . . . . ?
Pd1 N2 C7 C8 -170.6(14) . . . . ?
Pd1 N2 C6 C5 160.1(6) . . . . ?
Pd1 N2 C6 C1 -24.0(10) . . . . ?
Pd4 N9 C57 C62 23.2(9) . . . . ?
Pd4 N9 C57 C58 -160.3(6) . . . . ?
Pd4 N9 C56 C53 167.9(13) . . . . ?
Pd4 N10 C62 C57 -4.5(10) . . . . ?
Pd4 N10 C62 C61 165.9(6) . . . . ?
Pd4 N10 C63 C64 51.0(18) . . . . ?
Pd2 N4 C20 C19 168.2(6) . . . . ?
Pd2 N4 C20 C15 -13.3(10) . . . . ?
Pd2 N4 C21 C22 -162.6(18) . . . . ?
Pd2 N3 C15 C20 7.7(10) . . . . ?
Pd2 N3 C15 C16 -170.3(5) . . . . ?
Pd2 N3 C14 C11 -53(2) . . . . ?
Pd6 N8 C49 C50 56(2) . . . . ?
Pd6 N8 C48 C47 168.5(6) . . . . ?
Pd6 N8 C48 C43 -2.6(10) . . . . ?
Pd6 N7 C84 C81 158.4(19) . . . . ?
Pd6 N7 C43 C44 -163.5(6) . . . . ?
Pd6 N7 C43 C48 20.7(11) . . . . ?
Pd10 N20 C127 C128 -158.1(18) . . . . ?
Pd10 N20 C127 C132 18(2) . . . . ?
Pd10 N20 C168 C165 174.5(12) . . . . ?
Pd10 N19 C132 C127 -8(2) . . . . ?
Pd10 N19 C132 C131 169(2) . . . . ?
Pd10 N19 C133 C134 47.4(18) . . . . ?
Pd3 N5 C28 C25 -56(3) . . . . ?
Pd3 N5 C29 C34 5.6(15) . . . . ?
Pd3 N5 C29 C30 -169.3(9) . . . . ?
Pd3 N6 C35 C36 -175.9(16) . . . . ?
Pd3 N6 C34 C33 164.7(9) . . . . ?
Pd3 N6 C34 C29 -22.8(15) . . . . ?
Pd5 N11 C70 C67 175.2(16) . . . . ?
Pd5 N11 C71 C72 -166.0(8) . . . . ?
Pd5 N11 C71 C76 17.6(13) . . . . ?
Pd5 N12 C77 C78 47(2) . . . . ?
Pd5 N12 C76 C71 -0.9(13) . . . . ?
Pd5 N12 C76 C75 170.8(8) . . . . ?
Pd7 N14 C91 C92 -58(2) . . . . ?
Pd7 N14 C90 C89 -161.9(9) . . . . ?
Pd7 N14 C90 C85 22.5(15) . . . . ?
Pd7 N13 C85 C90 -19.9(13) . . . . ?
Pd7 N13 C85 C86 162.5(9) . . . . ?
Pd7 N13 C126 C123 -173.3(11) . . . . ?
Pd11 N21 C161 C162 -69(3) . . . . ?
Pd11 N22 C154 C151 -75(2) . . . . ?
Pd9 N18 C118 C113 -9.3(17) . . . . ?
Pd9 N18 C118 C117 167.4(7) . . . . ?
Pd9 N18 C119 C120 59(3) . . . . ?
N11 C70 C67 C66 -74(3) . . . . ?
N11 C70 C67 C68 100(2) . . . . ?
N11 C71 C76 N12 -11.8(15) . . . . ?
N11 C71 C76 C75 176.4(14) . . . . ?
C41 C36 C37 C38 0(3) . . . . ?
C41 C36 C35 N6 -97(2) . . . . ?
C41 C40 C39 C38 4(3) . . . . ?
C41 C40 C39 C42 180(2) . . . . ?
C155 C160 C159 C158 0.0 . . . . ?
C155 C160 N21 Pd11 18.2(15) . . . . ?
C155 C160 N21 C161 -120.2(18) . . . . ?
C155 N22 C154 C151 170.7(18) . . . . ?
C160 C155 C156 C157 0.0 . . . . ?
C160 C155 N22 Pd11 -21.9(19) . . . . ?
C160 C155 N22 C154 106.4(19) . . . . ?
C160 C159 C158 C157 0.0 . . . . ?
C160 N21 C161 C162 62(3) . . . . ?
C159 C160 N21 Pd11 -162.7(10) . . . . ?
C159 C160 N21 C161 59(2) . . . . ?
C159 C158 C157 C156 0.0 . . . . ?
C158 C157 C156 C155 0.0 . . . . ?
C156 C155 C160 C159 0.0 . . . . ?
C156 C155 C160 N21 179.2(17) . . . . ?
C156 C155 N22 Pd11 162.3(10) . . . . ?
C156 C155 N22 C154 -69(2) . . . . ?
N4 C20 C19 C18 178.4(11) . . . . ?
N4 C20 C15 N3 3.4(11) . . . . ?
N4 C20 C15 C16 -178.6(9) . . . . ?
C22 C23 C24 C25 0(3) . . . . ?
N20 C127 C132 N19 -6(3) . . . . ?
N20 C127 C132 C131 176(2) . . . . ?
N20 C168 C165 C166 -76(2) . . . . ?
N20 C168 C165 C164 101(2) . . . . ?
N9 C57 C58 C59 -176.4(10) . . . . ?
C20 N4 C21 C22 76(2) . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C20 C15 N3 -178.1(10) . . . . ?
C19 C20 C15 C16 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 N3 178.0(10) . . . . ?
C17 C16 C15 C20 0.0 . . . . ?
C15 N3 C14 C11 80(2) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C54 C55 C50 C51 -1(2) . . . . ?
C54 C55 C50 C49 179.2(14) . . . . ?
C54 C53 C56 N9 -82(2) . . . . ?
C55 C54 C53 C52 1(2) . . . . ?
C55 C54 C53 C56 178.1(15) . . . . ?
C55 C50 C49 N8 -106.8(18) . . . . ?
C128 C127 C132 N19 169.8(18) . . . . ?
C128 C127 C132 C131 -8(3) . . . . ?
C128 C129 C130 C131 -5(4) . . . . ?
N1 C42 C39 C40 -83(2) . . . . ?
N1 C42 C39 C38 93(2) . . . . ?
N12 C76 C75 C74 -171.4(14) . . . . ?
N2 C6 C5 C4 175.8(11) . . . . ?
N2 C6 C1 N1 13.4(11) . . . . ?
N2 C6 C1 C2 -176.0(10) . . . . ?
N14 C91 C92 C97 -95.8(18) . . . . ?
N14 C91 C92 C93 91.6(19) . . . . ?
N14 C90 C89 C88 -175.4(17) . . . . ?
N14 C90 C85 N13 -2.0(16) . . . . ?
N14 C90 C85 C86 175.7(16) . . . . ?
C70 N11 C71 C72 72.9(14) . . . . ?
C70 N11 C71 C76 -103.5(12) . . . . ?
C70 C67 C68 C69 -176.7(16) . . . . ?
C80 C79 C78 C83 0(3) . . . . ?
C80 C79 C78 C77 177.4(16) . . . . ?
C36 C41 C40 C39 -1(3) . . . . ?
C124 C125 C120 C121 0.0 . . . . ?
C124 C125 C120 C119 176.6(16) . . . . ?
C124 C123 C126 N13 -99.2(15) . . . . ?
C125 C124 C123 C122 0.0 . . . . ?
C125 C124 C123 C126 178.9(9) . . . . ?
C125 C120 C121 C122 0.0 . . . . ?
C125 C120 C119 N18 -91(3) . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
C121 C120 C119 N18 85(3) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C121 C122 C123 C126 -178.9(8) . . . . ?
C122 C123 C126 N13 79.7(15) . . . . ?
C123 C124 C125 C120 0.0 . . . . ?
C52 C51 C50 C55 3(2) . . . . ?
C52 C51 C50 C49 -177.6(14) . . . . ?
C52 C53 C56 N9 94.1(18) . . . . ?
C21 N4 C20 C19 -70.1(13) . . . . ?
C21 N4 C20 C15 108.3(12) . . . . ?
C21 C22 C27 C26 177.6(16) . . . . ?
C21 C22 C23 C24 -176.8(18) . . . . ?
C51 C52 C53 C54 0(2) . . . . ?
C51 C52 C53 C56 -176.6(15) . . . . ?
C51 C50 C49 N8 74(2) . . . . ?
C127 N20 C168 C165 -62(2) . . . . ?
C127 C128 C129 C130 0(4) . . . . ?
C127 C132 C131 C130 3(4) . . . . ?
C79 C80 C81 C82 2(3) . . . . ?
C79 C80 C81 C84 -178.2(18) . . . . ?
C79 C78 C83 C82 3(3) . . . . ?
C79 C78 C77 N12 -89(2) . . . . ?
C11 C12 C13 C8 3(2) . . . . ?
N10 C62 C57 N9 -13.0(11) . . . . ?
N10 C62 C57 C58 170.5(11) . . . . ?
N10 C62 C61 C60 -170.3(11) . . . . ?
C8 C9 C10 C11 3(3) . . . . ?
N8 C48 C43 N7 -12.9(12) . . . . ?
N8 C48 C43 C44 171.2(10) . . . . ?
C168 N20 C127 C128 75(2) . . . . ?
C168 N20 C127 C132 -109.0(19) . . . . ?
C168 C165 C166 C167 -180(2) . . . . ?
C168 C165 C164 C163 -175.6(19) . . . . ?
C14 N3 C15 C20 -127.8(11) . . . . ?
C14 N3 C15 C16 54.2(13) . . . . ?
C14 C11 C12 C13 179.1(14) . . . . ?
C14 C11 C10 C9 178.2(15) . . . . ?
C64 C69 C68 C67 1(3) . . . . ?
C53 C54 C55 C50 -1(2) . . . . ?
C53 C52 C51 C50 -2(2) . . . . ?
C62 N10 C63 C64 -72(2) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C57 N9 C56 C53 -69.7(19) . . . . ?
C57 C62 C61 C60 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C61 C62 C57 N9 176.5(10) . . . . ?
C61 C62 C57 C58 0.0 . . . . ?
C66 C67 C68 C69 -2(3) . . . . ?
N18 C118 C113 C114 176.8(15) . . . . ?
N18 C118 C113 N17 -7.8(17) . . . . ?
N18 C118 C117 C116 -176.6(16) . . . . ?
C40 C41 C36 C37 -1(3) . . . . ?
C40 C41 C36 C35 179(2) . . . . ?
N19 C132 C131 C130 -174(2) . . . . ?
N19 C133 C134 C135 93.9(16) . . . . ?
N19 C133 C134 C139 -86.5(17) . . . . ?
C7 N2 C6 C5 -73.4(14) . . . . ?
C7 N2 C6 C1 102.5(12) . . . . ?
C7 C8 C9 C10 174.2(15) . . . . ?
C7 C8 C13 C12 -177.4(14) . . . . ?
C42 N1 C1 C6 -125.1(12) . . . . ?
C42 N1 C1 C2 64.5(14) . . . . ?
C9 C8 C7 N2 -91(2) . . . . ?
C9 C8 C13 C12 -5(2) . . . . ?
C56 N9 C57 C62 -100.9(11) . . . . ?
C56 N9 C57 C58 75.5(13) . . . . ?
C91 N14 C90 C89 51(2) . . . . ?
C91 N14 C90 C85 -124.5(14) . . . . ?
C91 C92 C93 C94 173.0(13) . . . . ?
C26 C25 C28 N5 94(3) . . . . ?
C26 C25 C24 C23 0(3) . . . . ?
C25 C26 C27 C22 -1(3) . . . . ?
C129 C128 C127 N20 -178(2) . . . . ?
C129 C128 C127 C132 6(3) . . . . ?
N7 C84 C81 C80 -82(3) . . . . ?
N7 C84 C81 C82 97(2) . . . . ?
C90 N14 C91 C92 83(2) . . . . ?
C90 C89 C88 C87 0.0 . . . . ?
C89 C90 C85 N13 -177.7(15) . . . . ?
C89 C90 C85 C86 0.0 . . . . ?
C89 C88 C87 C86 0.0 . . . . ?
C88 C87 C86 C85 0.0 . . . . ?
C87 C86 C85 N13 177.6(15) . . . . ?
C87 C86 C85 C90 0.0 . . . . ?
C85 N13 C126 C123 64.1(18) . . . . ?
C85 C90 C89 C88 0.0 . . . . ?
N5 C29 C30 C31 174.7(16) . . . . ?
C63 N10 C62 C57 122.5(13) . . . . ?
C63 N10 C62 C61 -67.0(14) . . . . ?
C63 C64 C65 C66 -179.0(16) . . . . ?
C63 C64 C69 C68 -179.9(16) . . . . ?
C12 C11 C14 N3 104.4(19) . . . . ?
C12 C11 C10 C9 -5(2) . . . . ?
C132 N19 C133 C134 -76.6(19) . . . . ?
C132 C131 C130 C129 4(4) . . . . ?
C65 C64 C63 N10 -93(2) . . . . ?
C65 C64 C69 C68 0(3) . . . . ?
C65 C66 C67 C70 178.2(17) . . . . ?
C65 C66 C67 C68 4(3) . . . . ?
C67 C66 C65 C64 -3(3) . . . . ?
C96 C97 C92 C91 -172.1(15) . . . . ?
C96 C97 C92 C93 0.0 . . . . ?
C96 C95 C98 N15 -90(3) . . . . ?
C97 C96 C95 C94 0.0 . . . . ?
C97 C96 C95 C98 -179.5(8) . . . . ?
C97 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C93 C94 C95 C98 179.5(8) . . . . ?
C94 C95 C98 N15 91(3) . . . . ?
C95 C96 C97 C92 0.0 . . . . ?
C83 C82 C81 C80 1(3) . . . . ?
C83 C82 C81 C84 -178.5(18) . . . . ?
C83 C78 C77 N12 88(2) . . . . ?
C39 C38 C37 C36 2(3) . . . . ?
C69 C64 C63 N10 87(2) . . . . ?
C69 C64 C65 C66 1(3) . . . . ?
C28 C25 C24 C23 174(2) . . . . ?
C28 N5 C29 C34 -123.5(18) . . . . ?
C28 N5 C29 C30 62(2) . . . . ?
C13 C8 C7 N2 81(2) . . . . ?
C13 C8 C9 C10 2(3) . . . . ?
C49 N8 C48 C47 -60.4(13) . . . . ?
C49 N8 C48 C43 128.5(11) . . . . ?
C6 N2 C7 C8 67(2) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C6 C1 N1 -170.6(10) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 N1 170.1(11) . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C1 N1 C42 C39 73(2) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C37 C36 C35 N6 83(3) . . . . ?
C37 C38 C39 C40 -4(3) . . . . ?
C37 C38 C39 C42 179.7(18) . . . . ?
N6 C34 C29 N5 12.3(17) . . . . ?
N6 C34 C29 C30 -172.6(16) . . . . ?
C77 N12 C76 C71 125.8(15) . . . . ?
C77 N12 C76 C75 -62.5(17) . . . . ?
C77 C78 C83 C82 -174.3(17) . . . . ?
C133 N19 C132 C127 116.5(19) . . . . ?
C133 N19 C132 C131 -66(3) . . . . ?
C133 C134 C139 C138 -179.5(13) . . . . ?
C167 C162 C163 C164 4(3) . . . . ?
C167 C162 C161 N21 -89(3) . . . . ?
C35 C36 C37 C38 -179.1(18) . . . . ?
C35 N6 C34 C33 -68.0(19) . . . . ?
C35 N6 C34 C29 104.5(15) . . . . ?
C10 C11 C14 N3 -79(2) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C27 C22 C21 N4 81(2) . . . . ?
C27 C22 C23 C24 -1(3) . . . . ?
C27 C26 C25 C28 -174(2) . . . . ?
C27 C26 C25 C24 1(3) . . . . ?
C84 N7 C43 C44 73.5(17) . . . . ?
C84 N7 C43 C48 -102.3(17) . . . . ?
C118 N18 C119 C120 -61(3) . . . . ?
C118 C113 C114 C115 0.0 . . . . ?
C118 C113 N17 Pd9 19.7(15) . . . . ?
C118 C113 N17 C112 -110.1(16) . . . . ?
C113 C118 C117 C116 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C113 N17 Pd9 -165.1(8) . . . . ?
C114 C113 N17 C112 65(2) . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C117 C118 C113 C114 0.0 . . . . ?
C117 C118 C113 N17 175.4(13) . . . . ?
C119 C120 C121 C122 -176.6(16) . . . . ?
C119 N18 C118 C113 117.0(15) . . . . ?
C119 N18 C118 C117 -66(2) . . . . ?
C23 C22 C21 N4 -103(2) . . . . ?
C23 C22 C27 C26 1(3) . . . . ?
C112 C109 C110 C111 -176(2) . . . . ?
C112 C109 C108 C107 176(2) . . . . ?
C81 C80 C79 C78 -3(3) . . . . ?
C81 C82 C83 C78 -4(3) . . . . ?
C126 N13 C85 C90 104.5(14) . . . . ?
C126 N13 C85 C86 -73.2(16) . . . . ?
C162 C167 C166 C165 -5(4) . . . . ?
C162 C163 C164 C165 -5(3) . . . . ?
C137 C136 C135 C134 0.0 . . . . ?
C137 C140 N24 Pd12 -179(2) . . . . ?
C137 C140 N24 C141 -59(3) . . . . ?
C136 C137 C138 C139 0.0 . . . . ?
C136 C137 C140 N24 94(3) . . . . ?
C136 C135 C134 C133 179.5(13) . . . . ?
C136 C135 C134 C139 0.0 . . . . ?
C135 C134 C139 C138 0.0 . . . . ?
C134 C139 C138 C137 0.0 . . . . ?
C138 C137 C136 C135 0.0 . . . . ?
C138 C137 C140 N24 -82(3) . . . . ?
C163 C162 C161 N21 96(3) . . . . ?
C166 C167 C162 C163 1(4) . . . . ?
C166 C167 C162 C161 -174(2) . . . . ?
C166 C165 C164 C163 1(3) . . . . ?
N21 C160 C159 C158 -179.1(19) . . . . ?
C164 C165 C166 C167 4(3) . . . . ?
C140 C137 C136 C135 -175.9(16) . . . . ?
C140 C137 C138 C139 176.0(16) . . . . ?
C140 N24 C141 C146 -99(2) . . . . ?
C140 N24 C141 C142 87(3) . . . . ?
C72 C71 C76 N12 171.8(13) . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C71 N11 C70 C67 -66(2) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C71 C76 C75 C74 0.0 . . . . ?
C76 N12 C77 C78 -77(2) . . . . ?
C76 C75 C74 C73 0.0 . . . . ?
C75 C74 C73 C72 0.0 . . . . ?
C73 C72 C71 N11 -176.3(14) . . . . ?
C73 C72 C71 C76 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C44 C43 N7 -175.7(11) . . . . ?
C45 C44 C43 C48 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 N8 -170.9(11) . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C47 C48 C43 N7 175.9(11) . . . . ?
C47 C48 C43 C44 0.0 . . . . ?
C48 N8 C49 C50 -73(2) . . . . ?
C43 N7 C84 C81 -79(2) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
Pd8 N15 C98 C95 176(2) . . . . ?
Pd8 N16 C105 C106 -34(5) . . . . ?
Pd12 N23 C146 C141 -21.1(13) . . . . ?
Pd12 N23 C146 C145 154.7(14) . . . . ?
Pd12 N24 C141 C146 19(2) . . . . ?
Pd12 N24 C141 C142 -155.7(11) . . . . ?
C24 C25 C28 N5 -81(4) . . . . ?
C161 C162 C163 C164 179(2) . . . . ?
C33 C34 C29 N5 -175.1(15) . . . . ?
C33 C34 C29 C30 0.0 . . . . ?
C34 N6 C35 C36 58(2) . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C29 N5 C28 C25 72(3) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C32 C33 C34 N6 172.3(16) . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C104 C99 C100 C101 0.0 . . . . ?
C104 C99 N15 Pd8 -30(3) . . . . ?
C104 C99 N15 C98 103(3) . . . . ?
C104 N16 C105 C106 73(5) . . . . ?
C99 C104 C103 C102 0.0 . . . . ?
C99 C104 N16 Pd8 -7(3) . . . . ?
C99 C104 N16 C105 -118(2) . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C99 N15 C98 C95 46(4) . . . . ?
C100 C99 N15 Pd8 168.8(19) . . . . ?
C100 C99 N15 C98 -58(5) . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C103 C104 C99 C100 0.0 . . . . ?
C103 C104 C99 N15 -163(3) . . . . ?
C103 C104 N16 Pd8 -178.9(16) . . . . ?
C103 C104 N16 C105 69(3) . . . . ?
C109 C112 N17 Pd9 64(2) . . . . ?
C109 C112 N17 C113 -171.8(13) . . . . ?
C109 C110 C111 C106 0.0 . . . . ?
C110 C109 C108 C107 0.0 . . . . ?
C110 C111 C106 C107 0.0 . . . . ?
C110 C111 C106 C105 -179.0(10) . . . . ?
C111 C106 C107 C108 0.0 . . . . ?
C111 C106 C105 N16 -99(4) . . . . ?
C106 C107 C108 C109 0.0 . . . . ?
C107 C106 C105 N16 82(4) . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
N22 C155 C160 C159 -175.7(19) . . . . ?
N22 C155 C160 N21 3(2) . . . . ?
N22 C155 C156 C157 176.0(17) . . . . ?
N22 C154 C151 C150 -77(2) . . . . ?
N22 C154 C151 C152 109(2) . . . . ?
C147 C148 C153 C152 178.9(9) . . . . ?
C147 N23 C146 C141 131(2) . . . . ?
C147 N23 C146 C145 -53(3) . . . . ?
N15 C99 C100 C101 160(4) . . . . ?
N16 C104 C99 C100 -172(3) . . . . ?
N16 C104 C99 N15 25(3) . . . . ?
N16 C104 C103 C102 173(3) . . . . ?
C154 C151 C150 C149 -175(2) . . . . ?
C154 C151 C152 C153 174(2) . . . . ?
C151 C150 C149 C148 0.0 . . . . ?
C150 C151 C152 C153 0.0 . . . . ?
C150 C149 C148 C147 -178.9(9) . . . . ?
C150 C149 C148 C153 0.0 . . . . ?
C149 C148 C153 C152 0.0 . . . . ?
C148 C147 N23 Pd12 60(2) . . . . ?
C148 C147 N23 C146 -91(2) . . . . ?
C148 C153 C152 C151 0.0 . . . . ?
C152 C151 C150 C149 0.0 . . . . ?
N23 C147 C148 C149 -103(2) . . . . ?
N23 C147 C148 C153 78(2) . . . . ?
N23 C146 C145 C144 -175.5(16) . . . . ?
N24 C141 C146 N23 1.6(16) . . . . ?
N24 C141 C146 C145 -175(2) . . . . ?
N24 C141 C142 C143 174(2) . . . . ?
C105 C106 C107 C108 179.1(9) . . . . ?
C141 C146 C145 C144 0.0 . . . . ?
C146 C141 C142 C143 0.0 . . . . ?
C146 C145 C144 C143 0.0 . . . . ?
C145 C144 C143 C142 0.0 . . . . ?
C144 C143 C142 C141 0.0 . . . . ?
C142 C141 C146 N23 176.1(13) . . . . ?
C142 C141 C146 C145 0.0 . . . . ?
C5G C4G C3G C2G 1(10) . . . . ?
C5G C4G C3G O6G 123(23) . . . . ?
C5G C6G C7G C2G -20(9) . . . . ?
C8G C5G C4G C3G 176(5) . . . . ?
C8G C5G C6G C7G -164(6) . . . . ?
C4G C5G C8G C9G -55(6) . . . . ?
C4G C5G C8G C10G 125(6) . . . . ?
C4G C5G C6G C7G 54(9) . . . . ?
C4G C3G O6G C2G -125(26) . . . . ?
C4G C3G O6G C1G -136(22) . . . . ?
C6G C5G C8G C9G 158(5) . . . . ?
C6G C5G C8G C10G -22(5) . . . . ?
C6G C5G C4G C3G -42(10) . . . . ?
C2G C3G O6G C1G -11(6) . . . . ?
C2G C1G O6G C3G 11(6) . . . . ?
C3G C2G C1G O6G -12(7) . . . . ?
C3G C2G C7G C6G -18(11) . . . . ?
C1G C2G C3G C4G -178(6) . . . . ?
C1G C2G C3G O6G 14(8) . . . . ?
C1G C2G C7G C6G -172(7) . . . . ?
C7G C2G C3G C4G 29(11) . . . . ?
C7G C2G C3G O6G -139(8) . . . . ?
C7G C2G C1G O6G 146(7) . . . . ?
N17 C113 C114 C115 -175.1(14) . . . . ?
N17 C112 C109 C110 -99(2) . . . . ?
N17 C112 C109 C108 85(2) . . . . ?
O6G C2G C3G C4G 167(9) . . . . ?
O6G C2G C7G C6G -100(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.714
_oxdiff_exptl_absorpt_empirical_full_min 0.585
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.755(15)
2 0.245(15)

####################################################################### 
# 
# 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_2NBSA@MMF-CH3CN
_database_code_depnum_ccdc_archive 'CCDC 2133387'
loop_
_audit_author_name
_audit_author_address
'Wei He'
;The University of Tokyo
Japan
;


_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2021-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C42 H42 Cl6 N6 Pd3, C42 H41 Cl6 N6 Pd3, C2 H3 N, 0.866(O), 0.366(C6 H4 N O5 S)'
_chemical_formula_sum            'C88.20 H87.46 Cl12 N13.37 O2.70 Pd6 S0.37'
_chemical_formula_weight         2453.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 N12 Cl12 Pd6 O4 S'
_chemical_oxdiff_usercomment     97-5
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'
Cl Cl 0.3639 0.7018 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.5405(2)
_cell_length_b                   51.9315(5)
_cell_length_c                   14.31520(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.5870(10)
_cell_angle_gamma                90
_cell_volume                     14525.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    75684
_cell_measurement_temperature    93
_cell_measurement_theta_max      72.9120
_cell_measurement_theta_min      3.2280
_shelx_estimated_absorpt_T_max   0.392
_shelx_estimated_absorpt_T_min   0.265
_exptl_absorpt_coefficient_mu    8.234
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4871
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            168241
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.322
_diffrn_reflns_theta_min         2.261
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  83.00   0.50    1.20    --    0.00  19.00 120.00  144
  2  ω    -23.00  17.00   0.50    1.20    --    0.00  77.00 150.00   80
  3  ω    -10.00  17.00   0.50    1.20    --    0.00 -57.00 -90.00   54
  4  ω    -19.00  89.00   0.50    1.20    --    0.00  57.00 -60.00  216
  5  ω    -16.00  41.00   0.50    1.20    --    0.00  57.00  60.00  114
  6  ω    -83.00 -57.00   0.50    1.20    --    0.00 -57.00 -90.00   52
  7  ω     14.00 101.00   0.50    4.80    --   92.10 -15.00 -60.00  174
  8  ω     22.00  50.00   0.50    4.80    --   92.10 -45.00-150.00   56
  9  ω    138.00 168.00   0.50    4.80    --   92.10  45.00 -30.00   60
 10  ω     83.00 176.00   0.50    4.80    --   92.10  15.00-180.00  186
 11  ω     70.00 122.00   0.50    4.80    --   92.10 -82.00  90.00  104
 12  ω     83.00 178.00   0.50    4.80    --   92.10  15.00 120.00  190
 13  ω     10.00 122.00   0.50    4.80    --   92.10 -82.00-150.00  224
 14  ω     43.00 116.00   0.50    4.80    --   92.10 -82.00 -30.00  146
 15  ω     12.00 107.00   0.50    4.80    --   92.10 -61.00 -30.00  190
 16  ω     66.00 115.00   0.50    4.80    --   92.10  77.00 -60.00   98
 17  ω     13.00 113.00   0.50    4.80    --   92.10 -61.00-150.00  200
 18  ω     35.00  66.00   0.50    4.80    --   92.10 -82.00  90.00   62
 19  ω      4.00  53.00   0.50    4.80    --   92.10 -15.00-120.00   98
 20  ω     71.00 181.00   0.50    4.80    --   92.10  61.00 -60.00  220
 21  ω      3.00  74.00   0.50    4.80    --   92.10 -77.00 150.00  142
 22  ω     48.00  74.00   0.50    4.80    --   92.10 -15.00-150.00   52
 23  ω     12.00  37.00   0.50    4.80    --   92.10 -15.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0290301000
_diffrn_orient_matrix_UB_12      0.0259442000
_diffrn_orient_matrix_UB_13      -0.0345248000
_diffrn_orient_matrix_UB_21      0.0676124000
_diffrn_orient_matrix_UB_22      0.0133626000
_diffrn_orient_matrix_UB_23      0.0275205000
_diffrn_orient_matrix_UB_31      0.0283084000
_diffrn_orient_matrix_UB_32      -0.0053565000
_diffrn_orient_matrix_UB_33      -0.0981320000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21899
_reflns_number_total             28625
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.108
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.238
_refine_ls_extinction_coef       0.00026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.665
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1131
_refine_ls_number_reflns         28625
_refine_ls_number_restraints     491
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.1209
_refine_ls_restrained_S_all      1.670
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3815
_refine_ls_wR_factor_ref         0.3983
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C67-C70
 1.5 with sigma of 0.02
 C6G-O4G
 2.7 with sigma of 0.02
 S1G-O4G
 1.45 with sigma of 0.02
 O3G-O4G
 2.4 with sigma of 0.02
 O4G-O5G
 2.4 with sigma of 0.02
 N10-C62
 1.7 with sigma of 0.02
 C50-C49
 1.5 with sigma of 0.02
 C2G-C1G = C6G-C5G = C4G-C3G
 1.43 with sigma of 0.02
 C71-N11
 1.55 with sigma of 0.02
 N11-C71
 1.5 with sigma of 0.01
 C62-N10
 1.5 with sigma of 0.02
 C2G-C1G
 1.55 with sigma of 0.02
 C63-N10
 1.55 with sigma of 0.02
 C1G-C6G
 1.55 with sigma of 0.02
 C5G-C4G
 1.55 with sigma of 0.02
 N10-C63
 1.5 with sigma of 0.01
 C4G-C3G
 1.55 with sigma of 0.02
 C2G-C3G
 1.55 with sigma of 0.02
 S1G-C6G
 1.8 with sigma of 0.02
 C6G-O5G
 2.7 with sigma of 0.02
 C6G-O3G
 2.7 with sigma of 0.02
 S1G-O5G
 1.5 with sigma of 0.02
 S1G-O3G
 1.45 with sigma of 0.02
 O3G-O5G
 2.4 with sigma of 0.02
 N9-C57
 1.5 with sigma of 0.02
 Pd06-C62
 2.9 with sigma of 0.02
 Pd06-C57
 2.9 with sigma of 0.02
 C62-C57
 1.4 with sigma of 0.02
 C63-C64
 1.5 with sigma of 0.02
 C64-C63
 1.5 with sigma of 0.01
 Pd06-C63
 -2.7 with sigma of 0.02
 N11-Pd05
 1.9 with sigma of 0.02
 C29-C34
 1.4 with sigma of 0.02
 C1G-S1G \\sim S1G-C5G
 with sigma of 0.02
 C2G-N1G \\sim N1G-C6G
 with sigma of 0.02
 C69-C63 \\sim C63-C65
 with sigma of 0.02
3. Restrained planarity
 S1G, N1G, C1G, C6G, C5G, C4G, C3G, C2G
 with sigma of 0.1
 C1G, N1G, O1G, O2G
 with sigma of 0.1
 C63, C68, C69, C64, C65, C66, C67, C70
 with sigma of 0.1
4. Rigid bond restraints
 Cl9, Pd06, Cl10, Cl11, Cl12, Pd05, Pd04, Cl8, Cl7, Cl3, Pd01, Cl4, Pd03, Cl6,
 Cl5, Cl2, Pd02, Cl1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C62, C61, C60, C57, C58, C59, N9, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N10
 with sigma for 1-2 distances of 0.00001 and sigma for 1-3 distances of 0.00001
5. Uiso/Uaniso restraints and constraints
C2G \\sim C3G \\sim C1G \\sim C65 \\sim C64 \\sim C62 \\sim C60 \\sim C59 \\sim
C58 \\sim C57: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C6 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.0002 within 2A
C63 \\sim N10: within 2A with sigma of 0.0005 and sigma for terminal atoms of
0.001 within 2A
N10 \\sim C62 \\sim C57 \\sim C63 \\sim C61 \\sim C60 \\sim C59 \\sim C58 \\sim
N9 \\sim C76 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim N11 \\sim
N12: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
C53 \\sim C54 \\sim C55: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Uanis(C63) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C71) \\sim Ueq, Uanis(C76) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C64) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.2
Uanis(C69) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C76)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6. Rigid body (RIGU) restrains
 O5G, O3G, O4G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C56, C50, C49, C70, N11, N12, O4G, S1G, C6G, O3G, O5G, C1G, C5G, C2G,
 N1G, C4G, C3G, O1G, O2G, C63, C64, C65, C66, C67, C70, C68, C69
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C72, C73, C74, C75, C70, C76, C71, Cl12, Cl11, Cl8, Cl7
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 N10, N8, N7, C62, C61, C60, C59, C58, C57, N9
 with sigma for 1-2 distances of 0.00001 and sigma for 1-3 distances of 0.00001
7. Others
 Sof(O6G)=Sof(C1G)=Sof(C6G)=Sof(C5G)=Sof(H5G)=Sof(C4G)=Sof(H4G)=Sof(C3G)=
 Sof(H3G)=Sof(C2G)=Sof(H2G)=Sof(S1G)=Sof(O1G)=Sof(N1G)=Sof(O2G)=Sof(O4G)=
 Sof(O3G)=Sof(O5G)=FVAR(1)
 Fixed Sof: O7G(0.5)
8.a Ternary CH refined with riding coordinates:
 N4(H4), N5(H5), N2(H2), N3(H3), N6(H6), N7(H7), N1(H1), N8(H8), N12(H12A),
 N11(H11), N9(H9A), N10(H10A)
8.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C7(H7A,H7B), C42(H42A,H42B), C35(H35A,H35B), C14(H14A,H14B),
 C28(H28A,H28B), C49(H49A,H49B), C84(H84A,H84B), C77(H77A,H77B), C70(H70A,H70B),
  C56(H56A,H56B), C63(H63A,H63B)
8.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C40(H40), C23(H23), C16(H16), C27(H27), C10(H10), C13(H13),
 C41(H41), C9(H9), C44(H44), C12(H12), C24(H24), C37(H37), C19(H19), C38(H38),
 C18(H18), C17(H17), C82(H82), C30(H30), C45(H45), C79(H79), C80(H80), C33(H33),
  C2(H2A), C47(H47), C5(H5A), C83(H83), C31(H31), C46(H46), C3(H3A), C32(H32),
 C51(H51), C52(H52), C54(H54), C55(H55), C4(H4A), C66(H66), C68(H68), C69(H69),
 C58(H58), C59(H59), C60(H60), C61(H61), C5G(H5G), C4G(H4G), C3G(H3G), C2G(H2G),
  C72(H72), C73(H73), C74(H74), C75(H75)
8.d Fitted hexagon refined as free rotating group:
 C50(C51,C52,C53,C54,C55), C66(C67,C68,C69,C64,C65), C62(C57,C58,C59,C60,C61),
 C1G(C6G,C5G,C4G,C3G,C2G), C71(C72,C73,C74,C75,C76)
8.e Idealised Me refined with riding coordinates:
 C8G(H8GA,H8GB,H8GC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd01 Pd 0.58136(3) 0.48812(2) 0.51137(4) 0.0472(2) Uani 1 1 d . U . . .
Pd02 Pd 1.03176(3) 0.48632(2) 0.32613(5) 0.0557(2) Uani 1 1 d . U . . .
Pd03 Pd 0.71120(3) 0.52176(2) -0.09812(4) 0.0588(2) Uani 1 1 d . U . . .
Pd04 Pd 0.43200(4) 0.42314(2) 0.78347(5) 0.0664(3) Uani 1 1 d . U . . .
Pd05 Pd 0.19834(7) 0.33712(2) 0.26812(12) 0.1258(5) Uani 1 1 d D U . . .
Pd06 Pd 0.34070(15) 0.25317(3) 0.73199(19) 0.1993(12) Uani 1 1 d D U . . .
Cl4 Cl 0.57983(10) 0.53210(4) 0.48531(14) 0.0524(4) Uani 1 1 d . U . . .
Cl3 Cl 0.57770(11) 0.49226(5) 0.67147(13) 0.0556(5) Uani 1 1 d . U . . .
Cl2 Cl 1.00376(13) 0.52562(5) 0.38967(16) 0.0645(5) Uani 1 1 d . U . . .
Cl1 Cl 1.12556(11) 0.50291(6) 0.25067(16) 0.0643(6) Uani 1 1 d . U . . .
Cl7 Cl 0.52746(14) 0.41558(6) 0.69566(18) 0.0712(6) Uani 1 1 d . U . . .
Cl6 Cl 0.78906(13) 0.55379(6) -0.06562(17) 0.0697(6) Uani 1 1 d . U . . .
Cl5 Cl 0.62621(13) 0.55026(6) -0.13295(19) 0.0754(7) Uani 1 1 d . U . . .
Cl8 Cl 0.49271(17) 0.42485(7) 0.92177(19) 0.0890(9) Uani 1 1 d . U . . .
Cl12 Cl 0.0897(3) 0.34885(11) 0.2351(6) 0.177(3) Uani 1 1 d . U . . .
N4 N 0.5719(3) 0.48112(15) 0.3723(5) 0.0492(16) Uani 1 1 d . . . . .
H4 H 0.533354 0.491931 0.347707 0.059 Uiso 1 1 calc R U . . .
Cl11 Cl 0.1618(3) 0.29712(10) 0.3080(8) 0.213(4) Uani 1 1 d . U . . .
Cl10 Cl 0.3418(6) 0.21407(11) 0.6539(7) 0.242(4) Uani 1 1 d . U . . .
C34 C 0.7577(4) 0.46830(18) -0.1098(5) 0.0457(18) Uani 1 1 d D . . . .
N5 N 0.6526(4) 0.49079(19) -0.1326(5) 0.064(2) Uani 1 1 d . . . . .
H5 H 0.638049 0.493980 -0.198828 0.077 Uiso 1 1 calc R U . . .
C6 C 0.9694(6) 0.4417(2) 0.3919(8) 0.0727(12) Uani 1 1 d . U . . .
N2 N 0.9505(4) 0.46941(17) 0.3928(6) 0.0594(19) Uani 1 1 d . . . . .
H2 H 0.951954 0.475260 0.459345 0.071 Uiso 1 1 calc R U . . .
N3 N 0.5890(3) 0.44875(15) 0.5231(5) 0.0490(16) Uani 1 1 d . . . . .
H3 H 0.554388 0.443802 0.570773 0.059 Uiso 1 1 calc R U . . .
N6 N 0.7822(4) 0.49445(19) -0.0643(5) 0.064(2) Uani 1 1 d . . . . .
H6 H 0.827271 0.499433 -0.091417 0.076 Uiso 1 1 calc R U . . .
N7 N 0.3726(4) 0.42332(17) 0.6642(5) 0.0602(19) Uani 1 1 d . . . . .
H7 H 0.394648 0.434919 0.617558 0.072 Uiso 1 1 calc R U . . .
N1 N 1.0491(4) 0.45040(17) 0.2740(5) 0.060(2) Uani 1 1 d . . . . .
H1 H 1.098023 0.446326 0.288878 0.072 Uiso 1 1 calc R U . . .
N8 N 0.3417(5) 0.4284(2) 0.8518(6) 0.081(3) Uani 1 1 d . . . . .
H8 H 0.348129 0.443514 0.894201 0.097 Uiso 1 1 calc R U . . .
C8 C 0.8243(4) 0.4688(2) 0.4040(7) 0.059(2) Uani 1 1 d . . . . .
C26 C 0.5866(5) 0.5089(2) 0.0757(6) 0.061(3) Uani 1 1 d . . . . .
H26 H 0.569396 0.523861 0.045220 0.073 Uiso 1 1 calc R U . . .
C39 C 0.9761(4) 0.4589(2) 0.1367(6) 0.059(2) Uani 1 1 d . . . . .
C40 C 0.9738(5) 0.4839(2) 0.1097(6) 0.065(3) Uani 1 1 d . . . . .
H40 H 1.014718 0.493754 0.112419 0.078 Uiso 1 1 calc R U . . .
C23 C 0.6402(4) 0.4658(2) 0.1659(6) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.658540 0.450927 0.195658 0.065 Uiso 1 1 calc R U . . .
C43 C 0.3052(5) 0.4342(2) 0.6882(6) 0.059(2) Uani 1 1 d . . . . .
C22 C 0.6269(4) 0.4878(2) 0.2165(6) 0.056(2) Uani 1 1 d . . . . .
C21 C 0.6360(4) 0.4885(2) 0.3195(5) 0.053(2) Uani 1 1 d . . . . .
H21A H 0.650106 0.506018 0.338458 0.064 Uiso 1 1 calc R U . . .
H21B H 0.673319 0.476496 0.337336 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5640(4) 0.4375(2) 0.4349(6) 0.053(2) Uani 1 1 d . . . . .
C16 C 0.5505(5) 0.4119(2) 0.4259(7) 0.062(2) Uani 1 1 d . . . . .
H16 H 0.560480 0.400347 0.475807 0.075 Uiso 1 1 calc R U . . .
C25 C 0.5987(4) 0.4872(2) 0.0246(6) 0.053(2) Uani 1 1 d . . . . .
C20 C 0.5526(4) 0.45448(19) 0.3613(6) 0.054(2) Uani 1 1 d . . . . .
C27 C 0.5991(5) 0.5095(2) 0.1714(6) 0.058(2) Uani 1 1 d . . . . .
H27 H 0.588800 0.524576 0.206276 0.069 Uiso 1 1 calc R U . . .
C36 C 0.8531(5) 0.4809(2) 0.0765(6) 0.064(3) Uani 1 1 d . . . . .
C7 C 0.8841(5) 0.4784(2) 0.3514(7) 0.061(2) Uani 1 1 d . . . . .
H7A H 0.883292 0.497446 0.350872 0.074 Uiso 1 1 calc R U . . .
H7B H 0.880592 0.472376 0.285911 0.074 Uiso 1 1 calc R U . . .
C10 C 0.7523(5) 0.4691(2) 0.5410(6) 0.060(2) Uani 1 1 d . . . . .
H10 H 0.742024 0.476360 0.600152 0.072 Uiso 1 1 calc R U . . .
C29 C 0.6931(4) 0.4675(2) -0.1364(5) 0.057(2) Uani 1 1 d D . . . .
C13 C 0.7861(5) 0.4469(2) 0.3703(7) 0.061(2) Uani 1 1 d . . . . .
H13 H 0.798044 0.439006 0.312893 0.073 Uiso 1 1 calc R U . . .
N2G N 1.1657(5) 0.4465(2) 0.4066(7) 0.079(3) Uani 1 1 d . . . . .
C41 C 0.9140(5) 0.4959(2) 0.0780(6) 0.066(3) Uani 1 1 d . . . . .
H41 H 0.913946 0.513328 0.058280 0.079 Uiso 1 1 calc R U . . .
C11 C 0.7134(4) 0.44809(19) 0.5048(6) 0.052(2) Uani 1 1 d . . . . .
C7G C 1.2156(5) 0.4566(2) 0.3773(7) 0.061(2) Uani 1 1 d . . . . .
C9 C 0.8055(5) 0.4787(2) 0.4879(7) 0.060(2) Uani 1 1 d . . . . .
H9 H 0.830300 0.493126 0.511451 0.072 Uiso 1 1 calc R U . . .
C44 C 0.2602(5) 0.4437(2) 0.6208(7) 0.062(2) Uani 1 1 d . . . . .
H44 H 0.272197 0.442594 0.556823 0.075 Uiso 1 1 calc R U . . .
C42 C 1.0410(5) 0.4472(3) 0.1714(7) 0.073(3) Uani 1 1 d . . . . .
H42A H 1.041309 0.428599 0.155813 0.088 Uiso 1 1 calc R U . . .
H42B H 1.080154 0.455361 0.139579 0.088 Uiso 1 1 calc R U . . .
C35 C 0.7888(4) 0.4937(3) 0.0417(6) 0.066(3) Uani 1 1 d . . . . .
H35A H 0.787521 0.511587 0.065777 0.079 Uiso 1 1 calc R U . . .
H35B H 0.748869 0.484463 0.067278 0.079 Uiso 1 1 calc R U . . .
C12 C 0.7339(5) 0.4377(2) 0.4198(7) 0.061(2) Uani 1 1 d . . . . .
H12 H 0.709443 0.423346 0.395769 0.073 Uiso 1 1 calc R U . . .
C24 C 0.6258(5) 0.4659(2) 0.0674(6) 0.061(2) Uani 1 1 d . . . . .
H24 H 0.635197 0.450930 0.031409 0.074 Uiso 1 1 calc R U . . .
C37 C 0.8554(5) 0.4555(2) 0.1049(7) 0.064(3) Uani 1 1 d . . . . .
H37 H 0.814993 0.445327 0.104432 0.077 Uiso 1 1 calc R U . . .
C8G C 1.2776(5) 0.4689(2) 0.3454(7) 0.063(2) Uani 1 1 d . . . . .
H8GA H 1.278034 0.468984 0.276925 0.095 Uiso 1 1 calc R U . . .
H8GB H 1.317520 0.459482 0.369155 0.095 Uiso 1 1 calc R U . . .
H8GC H 1.279096 0.486697 0.368409 0.095 Uiso 1 1 calc R U . . .
C81 C 0.3295(6) 0.3960(2) 0.5333(7) 0.066(3) Uani 1 1 d . . . . .
C19 C 0.5203(5) 0.4456(2) 0.2807(6) 0.060(2) Uani 1 1 d . . . . .
H19 H 0.507909 0.457354 0.232601 0.072 Uiso 1 1 calc R U . . .
C48 C 0.2893(5) 0.4356(2) 0.7820(7) 0.066(3) Uani 1 1 d . . . . .
C14 C 0.6541(5) 0.4384(2) 0.5583(6) 0.056(2) Uani 1 1 d . . . . .
H14A H 0.652942 0.419409 0.554692 0.067 Uiso 1 1 calc R U . . .
H14B H 0.659880 0.443305 0.624760 0.067 Uiso 1 1 calc R U . . .
C38 C 0.9161(6) 0.4450(3) 0.1336(7) 0.070(3) Uani 1 1 d . . . . .
H38 H 0.916945 0.427488 0.152174 0.083 Uiso 1 1 calc R U . . .
C18 C 0.5063(5) 0.4203(2) 0.2707(8) 0.071(3) Uani 1 1 d . . . . .
H18 H 0.485711 0.414291 0.214456 0.085 Uiso 1 1 calc R U . . .
C28 C 0.5861(5) 0.4877(2) -0.0798(7) 0.066(3) Uani 1 1 d . . . . .
H28A H 0.555084 0.502194 -0.095613 0.079 Uiso 1 1 calc R U . . .
H28B H 0.563425 0.471526 -0.099254 0.079 Uiso 1 1 calc R U . . .
C17 C 0.5220(5) 0.4028(2) 0.3426(8) 0.068(3) Uani 1 1 d . . . . .
H17 H 0.513290 0.384935 0.334524 0.082 Uiso 1 1 calc R U . . .
C82 C 0.2615(6) 0.3872(2) 0.5253(8) 0.071(3) Uani 1 1 d . . . . .
H82 H 0.239304 0.381073 0.579787 0.085 Uiso 1 1 calc R U . . .
C30 C 0.6676(6) 0.4440(3) -0.1730(7) 0.073(3) Uani 1 1 d . . . . .
H30 H 0.621551 0.442561 -0.194062 0.088 Uiso 1 1 calc R U . . .
N12 N 0.2326(6) 0.3708(2) 0.2133(9) 0.0958(13) Uani 1 1 d . U . . .
H12A H 0.207441 0.373204 0.152835 0.115 Uiso 1 1 calc R U . . .
C1 C 1.0076(6) 0.4317(2) 0.3278(8) 0.0732(12) Uani 1 1 d . U . . .
C45 C 0.1983(6) 0.4548(3) 0.6448(8) 0.077(3) Uani 1 1 d . . . . .
H45 H 0.167830 0.461981 0.599651 0.092 Uiso 1 1 calc R U . . .
C79 C 0.3268(6) 0.4041(2) 0.3663(8) 0.065(2) Uani 1 1 d . . . . .
H79 H 0.348862 0.410408 0.312041 0.078 Uiso 1 1 calc R U . . .
C80 C 0.3616(6) 0.4043(2) 0.4499(7) 0.065(2) Uani 1 1 d . . . . .
H80 H 0.407724 0.409969 0.452105 0.078 Uiso 1 1 calc R U . . .
C33 C 0.8028(6) 0.4482(3) -0.1088(8) 0.076(3) Uani 1 1 d . . . . .
H33 H 0.848354 0.449542 -0.085563 0.091 Uiso 1 1 calc R U . . .
C2 C 1.0161(6) 0.4055(2) 0.3187(9) 0.0741(12) Uani 1 1 d . U . . .
H2A H 1.047029 0.398650 0.274402 0.089 Uiso 1 1 calc R U . . .
C47 C 0.2251(6) 0.4464(3) 0.8074(8) 0.082(4) Uani 1 1 d . . . . .
H47 H 0.212707 0.447496 0.871221 0.098 Uiso 1 1 calc R U . . .
C5 C 0.9256(6) 0.4255(2) 0.4510(9) 0.0737(12) Uani 1 1 d . U . . .
H5A H 0.893180 0.432345 0.493257 0.088 Uiso 1 1 calc R U . . .
C83 C 0.2255(7) 0.3871(2) 0.4411(9) 0.077(3) Uani 1 1 d . . . . .
H83 H 0.178966 0.381847 0.438670 0.093 Uiso 1 1 calc R U . . .
C49 C 0.3194(8) 0.4056(2) 0.9130(8) 0.089(4) Uani 1 1 d D . . . .
H49A H 0.347476 0.405296 0.970934 0.107 Uiso 1 1 calc R U . . .
H49B H 0.270956 0.407895 0.930748 0.107 Uiso 1 1 calc R U . . .
C84 C 0.3673(6) 0.3973(2) 0.6232(7) 0.067(3) Uani 1 1 d . . . . .
H84A H 0.344435 0.385883 0.668644 0.080 Uiso 1 1 calc R U . . .
H84B H 0.414107 0.390537 0.613778 0.080 Uiso 1 1 calc R U . . .
C31 C 0.7088(7) 0.4246(3) -0.1769(8) 0.076(3) Uani 1 1 d . . . . .
H31 H 0.691899 0.409030 -0.203155 0.091 Uiso 1 1 calc R U . . .
C78 C 0.2595(6) 0.3949(2) 0.3588(8) 0.073(3) Uani 1 1 d . . . . .
C46 C 0.1839(8) 0.4547(3) 0.7429(9) 0.096(4) Uani 1 1 d . . . . .
H46 H 0.140745 0.461217 0.761916 0.115 Uiso 1 1 calc R U . . .
C3 C 0.9781(6) 0.3891(2) 0.3764(8) 0.0747(12) Uani 1 1 d . U . . .
H3A H 0.982515 0.371001 0.370265 0.090 Uiso 1 1 calc R U . . .
C32 C 0.7743(8) 0.4250(3) -0.1463(9) 0.088(4) Uani 1 1 d . . . . .
H32 H 0.801543 0.409876 -0.149552 0.106 Uiso 1 1 calc R U . . .
C50 C 0.3270(6) 0.38179(15) 0.8644(6) 0.098(4) Uani 1 1 d DG . . . .
C51 C 0.2720(5) 0.3715(2) 0.8149(8) 0.111(6) Uani 1 1 d G . . . .
H51 H 0.229654 0.380450 0.812254 0.134 Uiso 1 1 calc R U . . .
C52 C 0.2788(6) 0.3480(2) 0.7693(7) 0.117(6) Uani 1 1 d G . . . .
H52 H 0.241212 0.340934 0.735464 0.140 Uiso 1 1 calc R U . . .
C53 C 0.3408(7) 0.33485(15) 0.7732(7) 0.112(3) Uani 1 1 d G U . . .
C54 C 0.3958(5) 0.34517(19) 0.8227(8) 0.112(3) Uani 1 1 d G U . . .
H54 H 0.438153 0.336187 0.825407 0.134 Uiso 1 1 calc R U . . .
C55 C 0.3890(6) 0.3686(2) 0.8684(7) 0.112(3) Uani 1 1 d G U . . .
H55 H 0.426597 0.375702 0.902199 0.134 Uiso 1 1 calc R U . . .
C4 C 0.9364(6) 0.3987(2) 0.4389(9) 0.0745(12) Uani 1 1 d . U . . .
H4A H 0.912322 0.387114 0.477884 0.089 Uiso 1 1 calc R U . . .
C77 C 0.2206(9) 0.3941(3) 0.2684(10) 0.098(5) Uani 1 1 d . . . . .
H77A H 0.171111 0.395381 0.281633 0.118 Uiso 1 1 calc R U . . .
H77B H 0.233430 0.409269 0.230612 0.118 Uiso 1 1 calc R U . . .
N11 N 0.2959(5) 0.3290(2) 0.2965(8) 0.0962(13) Uani 1 1 d D U . . .
H11 H 0.303582 0.310969 0.274911 0.115 Uiso 1 1 calc R U . . .
C70 C 0.3233(9) 0.3304(3) 0.3957(11) 0.112(3) Uani 1 1 d D . . . .
H70A H 0.315628 0.348004 0.420058 0.135 Uiso 1 1 calc R U . . .
H70B H 0.373262 0.327379 0.394859 0.135 Uiso 1 1 calc R U . . .
N9 N 0.3332(8) 0.2869(4) 0.7951(13) 0.148(2) Uani 1 1 d D U . . .
H9A H 0.366571 0.287434 0.848476 0.178 Uiso 1 1 calc R U . . .
C56 C 0.3456(14) 0.3095(4) 0.733(2) 0.163(8) Uani 1 1 d . U . . .
H56A H 0.391948 0.307595 0.706185 0.196 Uiso 1 1 calc R U . . .
H56B H 0.312527 0.308493 0.679994 0.196 Uiso 1 1 calc R U . . .
Cl9 Cl 0.4561(9) 0.2561(4) 0.7368(14) 0.359(7) Uani 1 1 d . U . . .
C66 C 0.3166(6) 0.2861(2) 0.4646(10) 0.140(6) Uani 1 1 d G . . . .
H66 H 0.355506 0.281853 0.428593 0.168 Uiso 1 1 calc R U . . .
C67 C 0.2906(7) 0.3111(2) 0.4624(8) 0.122(4) Uani 1 1 d DG . . . .
C68 C 0.2336(7) 0.31734(18) 0.5151(10) 0.148(7) Uani 1 1 d G . . . .
H68 H 0.215896 0.334363 0.513595 0.178 Uiso 1 1 calc R U . . .
C69 C 0.2027(6) 0.2987(2) 0.5701(9) 0.136(3) Uani 1 1 d DG U . . .
H69 H 0.163740 0.302994 0.606149 0.164 Uiso 1 1 calc R U . . .
C64 C 0.2286(6) 0.2738(2) 0.5723(8) 0.149(4) Uani 1 1 d DG U . . .
C65 C 0.2856(7) 0.26751(18) 0.5196(10) 0.143(4) Uani 1 1 d DG U . . .
C63 C 0.1935(8) 0.2535(3) 0.6306(11) 0.147(2) Uani 1 1 d D U . . .
H63A H 0.147509 0.259388 0.649852 0.176 Uiso 1 1 calc R U . . .
H63B H 0.188791 0.237166 0.595588 0.176 Uiso 1 1 calc R U . . .
C62 C 0.2127(7) 0.2721(3) 0.7950(9) 0.148(2) Uani 1 1 d DG U . . .
C57 C 0.2613(6) 0.2887(3) 0.8329(11) 0.148(2) Uani 1 1 d DG U . . .
C58 C 0.2442(7) 0.3047(2) 0.9068(10) 0.148(2) Uani 1 1 d G U . . .
H58 H 0.277446 0.316067 0.932709 0.178 Uiso 1 1 calc R U . . .
C59 C 0.1785(8) 0.3041(3) 0.9429(9) 0.148(2) Uani 1 1 d G U . . .
H59 H 0.166752 0.315046 0.993431 0.178 Uiso 1 1 calc R U . . .
C60 C 0.1298(6) 0.2875(3) 0.9050(10) 0.148(2) Uani 1 1 d G U . . .
H60 H 0.084884 0.287056 0.929655 0.178 Uiso 1 1 calc R U . . .
C61 C 0.1469(6) 0.2715(3) 0.8310(10) 0.148(2) Uani 1 1 d G U . . .
H61 H 0.113709 0.260087 0.805157 0.178 Uiso 1 1 calc R U . . .
O6G O 0.1663(13) 0.3817(6) 0.030(2) 0.109(10) Uani 0.366(11) 1 d . . P . .
C1G C -0.0248(10) 0.4126(4) -0.1587(13) 0.119(7) Uani 0.366(11) 1 d DG U P . .
C6G C -0.0374(9) 0.3870(3) -0.1360(13) 0.141(10) Uani 0.366(11) 1 d DG . P . .
C5G C -0.0777(14) 0.3718(4) -0.1946(17) 0.19(3) Uani 0.366(11) 1 d DG . P . .
H5G H -0.086247 0.354342 -0.179037 0.222 Uiso 0.366(11) 1 calc R U P . .
C4G C -0.1054(14) 0.3822(6) -0.2760(16) 0.144(15) Uani 0.366(11) 1 d DG . P . .
H4G H -0.133003 0.371865 -0.316095 0.172 Uiso 0.366(11) 1 calc R U P . .
C3G C -0.0929(13) 0.4078(6) -0.2988(14) 0.125(8) Uani 0.366(11) 1 d DG U P . .
H3G H -0.111891 0.414921 -0.354434 0.149 Uiso 0.366(11) 1 calc R U P . .
C2G C -0.0526(13) 0.4230(4) -0.2402(15) 0.119(7) Uani 0.366(11) 1 d DG U P . .
H2G H -0.044024 0.440454 -0.255716 0.143 Uiso 0.366(11) 1 calc R U P . .
S1G S -0.0017(8) 0.3732(3) -0.0279(12) 0.155(7) Uani 0.366(11) 1 d D . P . .
O1G O -0.0079(17) 0.4486(6) -0.073(2) 0.114(8) Uani 0.366(11) 1 d . . P . .
N1G N 0.016(2) 0.4282(7) -0.100(2) 0.132(9) Uani 0.366(11) 1 d D . P . .
O2G O 0.0722(18) 0.4211(6) -0.086(2) 0.121(9) Uani 0.366(11) 1 d . . P . .
O4G O 0.0663(11) 0.3631(6) -0.051(2) 0.158(10) Uani 0.366(11) 1 d D . P . .
O3G O 0.0005(17) 0.3917(6) 0.0449(18) 0.182(15) Uani 0.366(11) 1 d D . P . .
O5G O -0.0457(15) 0.3506(5) -0.001(2) 0.193(14) Uani 0.366(11) 1 d D . P . .
O7G O 0.0867(13) 0.4161(7) 0.568(2) 0.180(16) Uani 0.5 1 d . . P . .
C71 C 0.3345(5) 0.34621(17) 0.2303(6) 0.0954(12) Uani 1 1 d DG U . . .
C72 C 0.4036(5) 0.34170(15) 0.2143(7) 0.0956(12) Uani 1 1 d G U . . .
H72 H 0.425460 0.327154 0.241521 0.115 Uiso 1 1 calc R U . A -1
C73 C 0.4405(4) 0.35848(18) 0.1584(7) 0.0956(12) Uani 1 1 d G U . . .
H73 H 0.487692 0.355401 0.147503 0.115 Uiso 1 1 calc R U . . .
C74 C 0.4085(5) 0.37977(17) 0.1186(6) 0.0957(12) Uani 1 1 d G U . . .
H74 H 0.433746 0.391235 0.080420 0.115 Uiso 1 1 calc R U . . .
C75 C 0.3395(5) 0.38427(16) 0.1346(7) 0.0956(12) Uani 1 1 d G U . . .
H75 H 0.317568 0.398821 0.107354 0.115 Uiso 1 1 calc R U . . .
C76 C 0.3025(4) 0.36749(19) 0.1904(7) 0.0957(12) Uani 1 1 d G U . . .
N10 N 0.2399(9) 0.2504(3) 0.7131(10) 0.147(2) Uani 1 1 d D U . . .
H10A H 0.227753 0.233177 0.739486 0.176 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 Cl4 2.314(2) . ?
Pd01 Cl3 2.3038(19) . ?
Pd01 N4 2.030(7) . ?
Pd01 N3 2.057(8) . ?
Pd02 Cl2 2.303(3) . ?
Pd02 Cl1 2.304(3) . ?
Pd02 N2 2.057(9) . ?
Pd02 N1 2.039(9) . ?
Pd03 Cl6 2.298(3) . ?
Pd03 Cl5 2.276(3) . ?
Pd03 N5 2.032(10) . ?
Pd03 N6 2.039(9) . ?
Pd04 Cl7 2.294(3) . ?
Pd04 Cl8 2.299(3) . ?
Pd04 N7 2.054(8) . ?
Pd04 N8 2.044(10) . ?
Pd05 Cl12 2.254(6) . ?
Pd05 Cl11 2.271(6) . ?
Pd05 N12 2.032(12) . ?
Pd05 N11 1.990(11) . ?
Pd06 Cl10 2.318(8) . ?
Pd06 N9 1.975(18) . ?
Pd06 Cl9 2.261(17) . ?
Pd06 N10 1.991(17) . ?
N4 H4 1.0000 . ?
N4 C21 1.518(11) . ?
N4 C20 1.442(12) . ?
C34 N6 1.579(13) . ?
C34 C29 1.315(10) . ?
C34 C33 1.365(15) . ?
N5 H5 1.0000 . ?
N5 C29 1.449(13) . ?
N5 C28 1.518(13) . ?
C6 N2 1.484(14) . ?
C6 C1 1.297(16) . ?
C6 C5 1.475(17) . ?
N2 H2 1.0000 . ?
N2 C7 1.496(11) . ?
N3 H3 1.0000 . ?
N3 C15 1.471(11) . ?
N3 C14 1.465(10) . ?
N6 H6 1.0000 . ?
N6 C35 1.522(11) . ?
N7 H7 1.0000 . ?
N7 C43 1.479(12) . ?
N7 C84 1.476(14) . ?
N1 H1 1.0000 . ?
N1 C42 1.486(12) . ?
N1 C1 1.485(15) . ?
N8 H8 1.0000 . ?
N8 C48 1.474(13) . ?
N8 C49 1.537(16) . ?
C8 C7 1.483(14) . ?
C8 C13 1.439(15) . ?
C8 C9 1.361(14) . ?
C26 H26 0.9500 . ?
C26 C25 1.363(14) . ?
C26 C27 1.390(12) . ?
C39 C40 1.356(16) . ?
C39 C42 1.487(13) . ?
C39 C38 1.377(15) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(15) . ?
C23 H23 0.9500 . ?
C23 C22 1.380(14) . ?
C23 C24 1.435(12) . ?
C43 C44 1.388(13) . ?
C43 C48 1.383(13) . ?
C22 C21 1.484(11) . ?
C22 C27 1.405(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C15 C16 1.360(15) . ?
C15 C20 1.392(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(14) . ?
C25 C24 1.372(14) . ?
C25 C28 1.513(12) . ?
C20 C19 1.388(12) . ?
C27 H27 0.9500 . ?
C36 C41 1.419(14) . ?
C36 C35 1.502(13) . ?
C36 C37 1.385(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.424(14) . ?
C10 C9 1.388(14) . ?
C29 C30 1.414(16) . ?
C13 H13 0.9500 . ?
C13 C12 1.336(14) . ?
N2G C7G 1.188(14) . ?
C41 H41 0.9500 . ?
C11 C12 1.392(13) . ?
C11 C14 1.483(13) . ?
C7G C8G 1.448(15) . ?
C9 H9 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.386(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C12 H12 0.9500 . ?
C24 H24 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.362(15) . ?
C8G H8GA 0.9800 . ?
C8G H8GB 0.9800 . ?
C8G H8GC 0.9800 . ?
C81 C82 1.408(16) . ?
C81 C80 1.421(13) . ?
C81 C84 1.481(16) . ?
C19 H19 0.9500 . ?
C19 C18 1.348(16) . ?
C48 C47 1.423(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C38 H38 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.406(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C17 H17 0.9500 . ?
C82 H82 0.9500 . ?
C82 C83 1.390(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.291(17) . ?
N12 H12A 1.0000 . ?
N12 C77 1.465(18) . ?
N12 C76 1.418(14) . ?
C1 C2 1.378(17) . ?
C45 H45 0.9500 . ?
C45 C46 1.436(16) . ?
C79 H79 0.9500 . ?
C79 C80 1.369(15) . ?
C79 C78 1.403(16) . ?
C80 H80 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.430(19) . ?
C2 H2A 0.9500 . ?
C2 C3 1.403(16) . ?
C47 H47 0.9500 . ?
C47 C46 1.293(17) . ?
C5 H5A 0.9500 . ?
C5 C4 1.418(17) . ?
C83 H83 0.9500 . ?
C83 C78 1.418(17) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.428(13) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.349(19) . ?
C78 C77 1.494(16) . ?
C46 H46 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C4 1.313(16) . ?
C32 H32 0.9500 . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C53 C56 1.44(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C4 H4A 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
N11 H11 1.0000 . ?
N11 C70 1.513(19) . ?
N11 C71 1.510(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C67 1.530(14) . ?
N9 H9A 1.0000 . ?
N9 C56 1.50(3) . ?
N9 C57 1.513(15) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C66 C65 1.3900 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C64 1.3900 . ?
C64 C65 1.3900 . ?
C64 C63 1.512(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 N10 1.492(9) . ?
C62 C57 1.3900 . ?
C62 C61 1.3900 . ?
C62 N10 1.713(12) . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C61 H61 0.9500 . ?
C1G C6G 1.3900 . ?
C1G C2G 1.3900 . ?
C1G N1G 1.41(5) . ?
C6G C5G 1.3900 . ?
C6G S1G 1.836(15) . ?
C5G H5G 0.9500 . ?
C5G C4G 1.3900 . ?
C4G H4G 0.9500 . ?
C4G C3G 1.3900 . ?
C3G H3G 0.9500 . ?
C3G C2G 1.3900 . ?
C2G H2G 0.9500 . ?
S1G O4G 1.468(16) . ?
S1G O3G 1.415(15) . ?
S1G O5G 1.506(16) . ?
O1G N1G 1.22(4) . ?
N1G O2G 1.17(5) . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
N10 H10A 1.0000 . ?

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 Pd01 Cl4 93.89(8) . . ?
N4 Pd01 Cl4 91.0(2) . . ?
N4 Pd01 Cl3 171.4(2) . . ?
N4 Pd01 N3 84.7(3) . . ?
N3 Pd01 Cl4 174.2(2) . . ?
N3 Pd01 Cl3 90.8(2) . . ?
Cl2 Pd02 Cl1 92.70(10) . . ?
N2 Pd02 Cl2 90.4(2) . . ?
N2 Pd02 Cl1 176.7(2) . . ?
N1 Pd02 Cl2 175.3(2) . . ?
N1 Pd02 Cl1 92.0(2) . . ?
N1 Pd02 N2 84.9(3) . . ?
Cl5 Pd03 Cl6 93.08(11) . . ?
N5 Pd03 Cl6 172.8(2) . . ?
N5 Pd03 Cl5 93.0(2) . . ?
N5 Pd03 N6 83.6(3) . . ?
N6 Pd03 Cl6 90.5(3) . . ?
N6 Pd03 Cl5 176.0(3) . . ?
Cl7 Pd04 Cl8 93.62(11) . . ?
N7 Pd04 Cl7 90.0(2) . . ?
N7 Pd04 Cl8 175.9(3) . . ?
N8 Pd04 Cl7 174.7(3) . . ?
N8 Pd04 Cl8 91.3(3) . . ?
N8 Pd04 N7 85.1(3) . . ?
Cl12 Pd05 Cl11 90.1(3) . . ?
N12 Pd05 Cl12 90.0(4) . . ?
N12 Pd05 Cl11 171.6(4) . . ?
N11 Pd05 Cl12 176.5(3) . . ?
N11 Pd05 Cl11 93.4(4) . . ?
N11 Pd05 N12 86.6(5) . . ?
N9 Pd06 Cl10 176.0(6) . . ?
N9 Pd06 Cl9 90.3(7) . . ?
N9 Pd06 N10 92.8(6) . . ?
Cl9 Pd06 Cl10 93.4(6) . . ?
N10 Pd06 Cl10 83.4(5) . . ?
N10 Pd06 Cl9 173.9(7) . . ?
Pd01 N4 H4 107.8 . . ?
C21 N4 Pd01 112.1(5) . . ?
C21 N4 H4 107.8 . . ?
C20 N4 Pd01 107.5(5) . . ?
C20 N4 H4 107.8 . . ?
C20 N4 C21 113.7(7) . . ?
C29 C34 N6 115.8(8) . . ?
C29 C34 C33 126.5(10) . . ?
C33 C34 N6 117.3(8) . . ?
Pd03 N5 H5 104.7 . . ?
C29 N5 Pd03 111.4(6) . . ?
C29 N5 H5 104.7 . . ?
C29 N5 C28 113.7(8) . . ?
C28 N5 Pd03 116.4(7) . . ?
C28 N5 H5 104.7 . . ?
C1 C6 N2 122.7(11) . . ?
C1 C6 C5 121.2(12) . . ?
C5 C6 N2 113.7(10) . . ?
Pd02 N2 H2 107.4 . . ?
C6 N2 Pd02 102.5(6) . . ?
C6 N2 H2 107.4 . . ?
C6 N2 C7 120.9(9) . . ?
C7 N2 Pd02 110.7(6) . . ?
C7 N2 H2 107.4 . . ?
Pd01 N3 H3 105.2 . . ?
C15 N3 Pd01 107.7(5) . . ?
C15 N3 H3 105.2 . . ?
C14 N3 Pd01 117.0(6) . . ?
C14 N3 H3 105.2 . . ?
C14 N3 C15 115.4(7) . . ?
Pd03 N6 H6 109.1 . . ?
C34 N6 Pd03 107.3(5) . . ?
C34 N6 H6 109.1 . . ?
C35 N6 Pd03 107.7(6) . . ?
C35 N6 C34 114.4(8) . . ?
C35 N6 H6 109.1 . . ?
Pd04 N7 H7 108.4 . . ?
C43 N7 Pd04 107.8(6) . . ?
C43 N7 H7 108.4 . . ?
C84 N7 Pd04 111.3(6) . . ?
C84 N7 H7 108.4 . . ?
C84 N7 C43 112.5(8) . . ?
Pd02 N1 H1 106.1 . . ?
C42 N1 Pd02 116.6(7) . . ?
C42 N1 H1 106.1 . . ?
C1 N1 Pd02 108.4(6) . . ?
C1 N1 H1 106.1 . . ?
C1 N1 C42 112.7(9) . . ?
Pd04 N8 H8 107.0 . . ?
C48 N8 Pd04 107.9(6) . . ?
C48 N8 H8 107.0 . . ?
C48 N8 C49 112.5(10) . . ?
C49 N8 Pd04 114.9(8) . . ?
C49 N8 H8 107.0 . . ?
C13 C8 C7 120.2(9) . . ?
C9 C8 C7 122.7(10) . . ?
C9 C8 C13 116.9(9) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(10) . . ?
C27 C26 H26 119.4 . . ?
C40 C39 C42 120.9(10) . . ?
C40 C39 C38 117.7(9) . . ?
C38 C39 C42 121.4(11) . . ?
C39 C40 H40 118.5 . . ?
C39 C40 C41 123.0(10) . . ?
C41 C40 H40 118.5 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.5(9) . . ?
C24 C23 H23 120.8 . . ?
C44 C43 N7 122.3(8) . . ?
C48 C43 N7 117.1(8) . . ?
C48 C43 C44 120.6(9) . . ?
C23 C22 C21 121.2(9) . . ?
C23 C22 C27 119.9(8) . . ?
C27 C22 C21 118.7(9) . . ?
N4 C21 H21A 108.9 . . ?
N4 C21 H21B 108.9 . . ?
C22 C21 N4 113.5(7) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C16 C15 N3 122.2(8) . . ?
C16 C15 C20 121.3(9) . . ?
C20 C15 N3 116.4(9) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.1(10) . . ?
C17 C16 H16 120.4 . . ?
C26 C25 C24 119.8(8) . . ?
C26 C25 C28 119.2(9) . . ?
C24 C25 C28 120.8(9) . . ?
C15 C20 N4 119.2(8) . . ?
C19 C20 N4 121.7(8) . . ?
C19 C20 C15 119.0(9) . . ?
C26 C27 C22 119.8(10) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
C41 C36 C35 117.5(11) . . ?
C37 C36 C41 119.4(9) . . ?
C37 C36 C35 123.0(9) . . ?
N2 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C8 C7 N2 112.3(8) . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.5(9) . . ?
C34 C29 N5 119.0(9) . . ?
C34 C29 C30 117.9(10) . . ?
C30 C29 N5 123.0(8) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0(9) . . ?
C12 C13 H13 120.0 . . ?
C40 C41 C36 117.5(11) . . ?
C40 C41 H41 121.3 . . ?
C36 C41 H41 121.3 . . ?
C10 C11 C14 119.2(8) . . ?
C12 C11 C10 117.2(8) . . ?
C12 C11 C14 123.6(9) . . ?
N2G C7G C8G 177.8(11) . . ?
C8 C9 C10 123.8(10) . . ?
C8 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.6(10) . . ?
C45 C44 H44 119.2 . . ?
N1 C42 C39 111.4(8) . . ?
N1 C42 H42A 109.3 . . ?
N1 C42 H42B 109.3 . . ?
C39 C42 H42A 109.3 . . ?
C39 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
N6 C35 H35A 108.8 . . ?
N6 C35 H35B 108.8 . . ?
C36 C35 N6 113.8(8) . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C13 C12 C11 123.6(10) . . ?
C13 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(10) . . ?
C25 C24 H24 119.6 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(10) . . ?
C38 C37 H37 120.2 . . ?
C7G C8G H8GA 109.5 . . ?
C7G C8G H8GB 109.5 . . ?
C7G C8G H8GC 109.5 . . ?
H8GA C8G H8GB 109.5 . . ?
H8GA C8G H8GC 109.5 . . ?
H8GB C8G H8GC 109.5 . . ?
C82 C81 C80 117.0(10) . . ?
C82 C81 C84 123.2(9) . . ?
C80 C81 C84 119.7(10) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.1(10) . . ?
C18 C19 H19 119.9 . . ?
C43 C48 N8 118.9(9) . . ?
C43 C48 C47 118.4(9) . . ?
C47 C48 N8 122.4(9) . . ?
N3 C14 C11 112.3(7) . . ?
N3 C14 H14A 109.1 . . ?
N3 C14 H14B 109.1 . . ?
C11 C14 H14A 109.1 . . ?
C11 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C39 C38 H38 118.6 . . ?
C37 C38 C39 122.7(12) . . ?
C37 C38 H38 118.6 . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.7(10) . . ?
C17 C18 H18 119.7 . . ?
N5 C28 H28A 109.4 . . ?
N5 C28 H28B 109.4 . . ?
C25 C28 N5 111.3(7) . . ?
C25 C28 H28A 109.4 . . ?
C25 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C16 C17 C18 119.3(11) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C81 C82 H82 118.7 . . ?
C83 C82 C81 122.6(11) . . ?
C83 C82 H82 118.7 . . ?
C29 C30 H30 120.9 . . ?
C31 C30 C29 118.1(11) . . ?
C31 C30 H30 120.9 . . ?
Pd05 N12 H12A 106.3 . . ?
C77 N12 Pd05 116.6(10) . . ?
C77 N12 H12A 106.3 . . ?
C76 N12 Pd05 108.0(8) . . ?
C76 N12 H12A 106.3 . . ?
C76 N12 C77 112.6(11) . . ?
C6 C1 N1 115.2(11) . . ?
C6 C1 C2 122.3(12) . . ?
C2 C1 N1 122.0(11) . . ?
C44 C45 H45 122.5 . . ?
C44 C45 C46 114.9(11) . . ?
C46 C45 H45 122.5 . . ?
C80 C79 H79 119.2 . . ?
C80 C79 C78 121.7(10) . . ?
C78 C79 H79 119.2 . . ?
C81 C80 H80 119.6 . . ?
C79 C80 C81 120.9(10) . . ?
C79 C80 H80 119.6 . . ?
C34 C33 H33 123.5 . . ?
C34 C33 C32 113.1(10) . . ?
C32 C33 H33 123.5 . . ?
C1 C2 H2A 120.7 . . ?
C1 C2 C3 118.6(12) . . ?
C3 C2 H2A 120.7 . . ?
C48 C47 H47 120.2 . . ?
C46 C47 C48 119.6(11) . . ?
C46 C47 H47 120.2 . . ?
C6 C5 H5A 123.1 . . ?
C4 C5 C6 113.7(11) . . ?
C4 C5 H5A 123.1 . . ?
C82 C83 H83 120.5 . . ?
C82 C83 C78 118.9(11) . . ?
C78 C83 H83 120.5 . . ?
N8 C49 H49A 109.4 . . ?
N8 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 N8 111.0(9) . . ?
C50 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
N7 C84 C81 114.9(8) . . ?
N7 C84 H84A 108.5 . . ?
N7 C84 H84B 108.5 . . ?
C81 C84 H84A 108.5 . . ?
C81 C84 H84B 108.5 . . ?
H84A C84 H84B 107.5 . . ?
C30 C31 H31 117.8 . . ?
C30 C31 C32 124.3(13) . . ?
C32 C31 H31 117.8 . . ?
C79 C78 C83 118.7(10) . . ?
C79 C78 C77 123.0(12) . . ?
C83 C78 C77 118.3(12) . . ?
C45 C46 H46 117.6 . . ?
C47 C46 C45 124.9(13) . . ?
C47 C46 H46 117.6 . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 C2 120.5(12) . . ?
C4 C3 H3A 119.8 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 119.9(12) . . ?
C31 C32 H32 120.0 . . ?
C51 C50 C49 119.9(10) . . ?
C51 C50 C55 120.0 . . ?
C55 C50 C49 120.1(10) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C56 119.5(15) . . ?
C54 C53 C52 120.0 . . ?
C54 C53 C56 120.2(15) . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55 120.0 . . ?
C5 C4 H4A 118.3 . . ?
C3 C4 C5 123.3(12) . . ?
C3 C4 H4A 118.3 . . ?
N12 C77 C78 113.9(12) . . ?
N12 C77 H77A 108.8 . . ?
N12 C77 H77B 108.8 . . ?
C78 C77 H77A 108.8 . . ?
C78 C77 H77B 108.8 . . ?
H77A C77 H77B 107.7 . . ?
Pd05 N11 H11 106.4 . . ?
C70 N11 Pd05 120.7(9) . . ?
C70 N11 H11 106.4 . . ?
C71 N11 Pd05 103.4(7) . . ?
C71 N11 H11 106.4 . . ?
C71 N11 C70 112.8(10) . . ?
N11 C70 H70A 108.7 . . ?
N11 C70 H70B 108.7 . . ?
N11 C70 C67 114.1(11) . . ?
H70A C70 H70B 107.6 . . ?
C67 C70 H70A 108.7 . . ?
C67 C70 H70B 108.7 . . ?
Pd06 N9 H9A 109.0 . . ?
C56 N9 Pd06 114.1(14) . . ?
C56 N9 H9A 109.0 . . ?
C56 N9 C57 108.7(16) . . ?
C57 N9 Pd06 107.0(11) . . ?
C57 N9 H9A 109.0 . . ?
C53 C56 N9 117.7(19) . . ?
C53 C56 H56A 107.9 . . ?
C53 C56 H56B 107.9 . . ?
N9 C56 H56A 107.9 . . ?
N9 C56 H56B 107.9 . . ?
H56A C56 H56B 107.2 . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C70 118.1(10) . . ?
C66 C67 C68 120.0 . . ?
C68 C67 C70 121.7(11) . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C64 120.0 . . ?
C64 C69 H69 120.0 . . ?
C69 C64 C63 119.5(7) . . ?
C65 C64 C69 120.0 . . ?
C65 C64 C63 120.5(7) . . ?
C64 C65 C66 120.0 . . ?
C64 C63 H63A 111.0 . . ?
C64 C63 H63B 111.0 . . ?
H63A C63 H63B 109.0 . . ?
N10 C63 C64 103.7(11) . . ?
N10 C63 H63A 111.0 . . ?
N10 C63 H63B 111.0 . . ?
C57 C62 C61 120.0 . . ?
C57 C62 N10 117.3(11) . . ?
C61 C62 N10 122.3(11) . . ?
C62 C57 N9 117.1(12) . . ?
C62 C57 C58 120.0 . . ?
C58 C57 N9 122.8(12) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C6G C1G C2G 120.0 . . ?
C6G C1G N1G 120.7(7) . . ?
C2G C1G N1G 119.3(7) . . ?
C1G C6G C5G 120.0 . . ?
C1G C6G S1G 120.2(6) . . ?
C5G C6G S1G 119.8(7) . . ?
C6G C5G H5G 120.0 . . ?
C4G C5G C6G 120.0 . . ?
C4G C5G H5G 120.0 . . ?
C5G C4G H4G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C3G C4G H4G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C2G C3G C4G 120.0 . . ?
C2G C3G H3G 120.0 . . ?
C1G C2G H2G 120.0 . . ?
C3G C2G C1G 120.0 . . ?
C3G C2G H2G 120.0 . . ?
O4G S1G C6G 106.8(12) . . ?
O4G S1G O5G 107.3(14) . . ?
O3G S1G C6G 111.4(13) . . ?
O3G S1G O4G 112.7(14) . . ?
O3G S1G O5G 110.8(15) . . ?
O5G S1G C6G 107.6(12) . . ?
O1G N1G C1G 118(3) . . ?
O2G N1G C1G 116(3) . . ?
O2G N1G O1G 126(5) . . ?
C72 C71 N11 119.8(7) . . ?
C72 C71 C76 120.0 . . ?
C76 C71 N11 120.1(7) . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 N12 115.6(8) . . ?
C75 C76 N12 124.4(8) . . ?
C75 C76 C71 120.0 . . ?
Pd06 N10 H10A 104.6 . . ?
C63 N10 Pd06 133.9(13) . . ?
C63 N10 C62 106.2(13) . . ?
C63 N10 H10A 104.6 . . ?
C62 N10 Pd06 100.0(9) . . ?
C62 N10 H10A 104.6 . . ?

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
Pd01 N4 C21 C22 -170.2(7) . . . . ?
Pd01 N4 C20 C15 -19.0(9) . . . . ?
Pd01 N4 C20 C19 158.0(7) . . . . ?
Pd01 N3 C15 C16 -167.7(7) . . . . ?
Pd01 N3 C15 C20 10.4(9) . . . . ?
Pd01 N3 C14 C11 -53.3(9) . . . . ?
Pd02 N2 C7 C8 -173.9(7) . . . . ?
Pd02 N1 C42 C39 -47.6(12) . . . . ?
Pd02 N1 C1 C6 1.7(11) . . . . ?
Pd02 N1 C1 C2 -169.9(9) . . . . ?
Pd03 N5 C29 C34 6.3(9) . . . . ?
Pd03 N5 C29 C30 -169.6(7) . . . . ?
Pd03 N5 C28 C25 -55.4(10) . . . . ?
Pd03 N6 C35 C36 -161.9(8) . . . . ?
Pd04 N7 C43 C44 161.5(9) . . . . ?
Pd04 N7 C43 C48 -15.8(12) . . . . ?
Pd04 N7 C84 C81 -175.8(7) . . . . ?
Pd04 N8 C48 C43 8.7(14) . . . . ?
Pd04 N8 C48 C47 -165.1(11) . . . . ?
Pd04 N8 C49 C50 -45.5(14) . . . . ?
Pd05 N12 C77 C78 66.6(15) . . . . ?
Pd05 N12 C76 C71 -15.7(10) . . . . ?
Pd05 N12 C76 C75 166.2(6) . . . . ?
Pd05 N11 C70 C67 63.7(16) . . . . ?
Pd05 N11 C71 C72 -165.1(5) . . . . ?
Pd05 N11 C71 C76 19.4(9) . . . . ?
Pd06 N9 C56 C53 179.7(16) . . . . ?
Pd06 N9 C57 C62 -18.4(15) . . . . ?
Pd06 N9 C57 C58 156.9(9) . . . . ?
N4 C20 C19 C18 176.4(9) . . . . ?
C34 N6 C35 C36 78.9(11) . . . . ?
C34 C29 C30 C31 1.1(14) . . . . ?
C34 C33 C32 C31 -0.7(18) . . . . ?
N5 C29 C30 C31 177.0(10) . . . . ?
C6 N2 C7 C8 66.4(13) . . . . ?
C6 C1 C2 C3 4.9(18) . . . . ?
C6 C5 C4 C3 -4.4(17) . . . . ?
N2 C6 C1 N1 18.9(16) . . . . ?
N2 C6 C1 C2 -169.5(10) . . . . ?
N2 C6 C5 C4 170.5(9) . . . . ?
N3 C15 C16 C17 175.2(8) . . . . ?
N3 C15 C20 N4 5.8(12) . . . . ?
N3 C15 C20 C19 -171.2(8) . . . . ?
N6 C34 C29 N5 7.2(11) . . . . ?
N6 C34 C29 C30 -176.7(7) . . . . ?
N6 C34 C33 C32 176.3(9) . . . . ?
N7 C43 C44 C45 -177.4(11) . . . . ?
N7 C43 C48 N8 5.0(16) . . . . ?
N7 C43 C48 C47 179.0(11) . . . . ?
N1 C1 C2 C3 175.9(10) . . . . ?
N8 C48 C47 C46 173.3(14) . . . . ?
N8 C49 C50 C51 -93.6(11) . . . . ?
N8 C49 C50 C55 87.8(11) . . . . ?
C8 C13 C12 C11 -0.4(15) . . . . ?
C26 C25 C24 C23 1.4(14) . . . . ?
C26 C25 C28 N5 101.2(11) . . . . ?
C39 C40 C41 C36 1.3(15) . . . . ?
C40 C39 C42 N1 89.2(12) . . . . ?
C40 C39 C38 C37 -0.1(15) . . . . ?
C23 C22 C21 N4 -90.6(11) . . . . ?
C23 C22 C27 C26 -1.5(14) . . . . ?
C43 N7 C84 C81 63.0(11) . . . . ?
C43 C44 C45 C46 -2.3(19) . . . . ?
C43 C48 C47 C46 -1(2) . . . . ?
C22 C23 C24 C25 -0.7(14) . . . . ?
C21 N4 C20 C15 105.6(9) . . . . ?
C21 N4 C20 C19 -77.4(10) . . . . ?
C21 C22 C27 C26 -176.6(9) . . . . ?
C15 N3 C14 C11 75.0(10) . . . . ?
C15 C16 C17 C18 -1.5(15) . . . . ?
C15 C20 C19 C18 -6.6(14) . . . . ?
C16 C15 C20 N4 -176.0(8) . . . . ?
C16 C15 C20 C19 6.9(13) . . . . ?
C25 C26 C27 C22 2.3(15) . . . . ?
C20 N4 C21 C22 67.7(10) . . . . ?
C20 C15 C16 C17 -2.9(14) . . . . ?
C20 C19 C18 C17 2.3(15) . . . . ?
C27 C26 C25 C24 -2.3(14) . . . . ?
C27 C26 C25 C28 -178.4(9) . . . . ?
C27 C22 C21 N4 84.4(11) . . . . ?
C36 C37 C38 C39 0.7(15) . . . . ?
C7 C8 C13 C12 177.4(9) . . . . ?
C7 C8 C9 C10 -176.0(9) . . . . ?
C10 C11 C12 C13 -2.0(14) . . . . ?
C10 C11 C14 N3 98.4(10) . . . . ?
C29 C34 N6 Pd03 -16.8(8) . . . . ?
C29 C34 N6 C35 102.6(8) . . . . ?
C29 C34 C33 C32 3.7(15) . . . . ?
C29 N5 C28 C25 76.0(11) . . . . ?
C29 C30 C31 C32 1.7(19) . . . . ?
C13 C8 C7 N2 -100.1(10) . . . . ?
C13 C8 C9 C10 -0.4(14) . . . . ?
C41 C36 C35 N6 81.4(12) . . . . ?
C41 C36 C37 C38 -0.3(15) . . . . ?
C11 C10 C9 C8 -2.1(15) . . . . ?
C9 C8 C7 N2 75.4(13) . . . . ?
C9 C8 C13 C12 1.6(14) . . . . ?
C9 C10 C11 C12 3.2(13) . . . . ?
C9 C10 C11 C14 -176.8(8) . . . . ?
C44 C43 C48 N8 -172.4(11) . . . . ?
C44 C43 C48 C47 1.7(18) . . . . ?
C44 C45 C46 C47 4(2) . . . . ?
C42 N1 C1 C6 -128.9(11) . . . . ?
C42 N1 C1 C2 59.5(13) . . . . ?
C42 C39 C40 C41 -179.0(9) . . . . ?
C42 C39 C38 C37 177.9(9) . . . . ?
C35 C36 C41 C40 -179.5(9) . . . . ?
C35 C36 C37 C38 178.5(9) . . . . ?
C12 C11 C14 N3 -81.6(11) . . . . ?
C24 C23 C22 C21 175.7(8) . . . . ?
C24 C23 C22 C27 0.7(13) . . . . ?
C24 C25 C28 N5 -75.0(12) . . . . ?
C37 C36 C41 C40 -0.7(14) . . . . ?
C37 C36 C35 N6 -97.4(12) . . . . ?
C81 C82 C83 C78 3.3(17) . . . . ?
C19 C18 C17 C16 1.8(16) . . . . ?
C48 N8 C49 C50 78.6(13) . . . . ?
C48 C43 C44 C45 -0.1(18) . . . . ?
C48 C47 C46 C45 -2(3) . . . . ?
C14 N3 C15 C16 59.5(11) . . . . ?
C14 N3 C15 C20 -122.3(9) . . . . ?
C14 C11 C12 C13 178.0(9) . . . . ?
C38 C39 C40 C41 -0.9(15) . . . . ?
C38 C39 C42 N1 -88.8(13) . . . . ?
C28 N5 C29 C34 -127.5(9) . . . . ?
C28 N5 C29 C30 56.6(11) . . . . ?
C28 C25 C24 C23 177.6(9) . . . . ?
C82 C81 C80 C79 1.3(16) . . . . ?
C82 C81 C84 N7 -102.2(12) . . . . ?
C82 C83 C78 C79 -4.3(17) . . . . ?
C82 C83 C78 C77 178.6(11) . . . . ?
C30 C31 C32 C33 -2(2) . . . . ?
C1 C6 N2 Pd02 -28.1(13) . . . . ?
C1 C6 N2 C7 95.6(13) . . . . ?
C1 C6 C5 C4 7.7(16) . . . . ?
C1 N1 C42 C39 78.7(12) . . . . ?
C1 C2 C3 C4 -1.4(17) . . . . ?
C79 C78 C77 N12 86.1(16) . . . . ?
C80 C81 C82 C83 -1.7(16) . . . . ?
C80 C81 C84 N7 76.6(12) . . . . ?
C80 C79 C78 C83 4.0(17) . . . . ?
C80 C79 C78 C77 -179.0(11) . . . . ?
C33 C34 N6 Pd03 169.9(7) . . . . ?
C33 C34 N6 C35 -70.8(10) . . . . ?
C33 C34 C29 N5 179.9(9) . . . . ?
C33 C34 C29 C30 -4.0(14) . . . . ?
C2 C3 C4 C5 1.6(18) . . . . ?
C5 C6 N2 Pd02 169.4(8) . . . . ?
C5 C6 N2 C7 -66.9(13) . . . . ?
C5 C6 C1 N1 -179.8(9) . . . . ?
C5 C6 C1 C2 -8.2(18) . . . . ?
C83 C78 C77 N12 -97.0(16) . . . . ?
C49 N8 C48 C43 -119.2(11) . . . . ?
C49 N8 C48 C47 67.0(15) . . . . ?
C49 C50 C51 C52 -178.6(9) . . . . ?
C49 C50 C55 C54 178.6(9) . . . . ?
C84 N7 C43 C44 -75.4(12) . . . . ?
C84 N7 C43 C48 107.3(11) . . . . ?
C84 C81 C82 C83 177.1(11) . . . . ?
C84 C81 C80 C79 -177.6(10) . . . . ?
C78 C79 C80 C81 -2.6(17) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C51 C52 C53 C56 174.5(14) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C52 C53 C56 N9 -93(2) . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C54 C53 C56 N9 82(2) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C77 N12 C76 C71 114.5(10) . . . . ?
C77 N12 C76 C75 -63.6(13) . . . . ?
N11 C70 C67 C66 83.6(15) . . . . ?
N11 C70 C67 C68 -92.1(14) . . . . ?
N11 C71 C72 C73 -175.6(10) . . . . ?
N11 C71 C76 N12 -2.6(10) . . . . ?
N11 C71 C76 C75 175.6(10) . . . . ?
C70 N11 C71 C72 62.9(13) . . . . ?
C70 N11 C71 C76 -112.6(11) . . . . ?
C70 C67 C68 C69 175.6(11) . . . . ?
N9 C57 C58 C59 -175.2(15) . . . . ?
C56 C53 C54 C55 -174.5(14) . . . . ?
C56 N9 C57 C62 105.3(17) . . . . ?
C56 N9 C57 C58 -79.4(19) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C68 C69 C64 C65 0.0 . . . . ?
C68 C69 C64 C63 -178.5(7) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C69 C64 C63 N10 -105.3(12) . . . . ?
C64 C63 N10 Pd06 -32.0(19) . . . . ?
C64 C63 N10 C62 90.0(14) . . . . ?
C65 C66 C67 C70 -175.8(11) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C64 C63 N10 76.2(13) . . . . ?
C63 C64 C65 C66 178.5(7) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C57 N9 C56 C53 60(3) . . . . ?
C57 C62 C61 C60 0.0 . . . . ?
C57 C62 N10 Pd06 14.0(12) . . . . ?
C57 C62 N10 C63 -127.6(11) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C61 C62 C57 N9 175.5(14) . . . . ?
C61 C62 C57 C58 0.0 . . . . ?
C61 C62 N10 Pd06 -158.7(8) . . . . ?
C61 C62 N10 C63 59.7(16) . . . . ?
C1G C6G C5G C4G 0.0 . . . . ?
C1G C6G S1G O4G -88.7(17) . . . . ?
C1G C6G S1G O3G 35(2) . . . . ?
C1G C6G S1G O5G 156.3(18) . . . . ?
C6G C1G C2G C3G 0.0 . . . . ?
C6G C1G N1G O1G -126(2) . . . . ?
C6G C1G N1G O2G 59(2) . . . . ?
C6G C5G C4G C3G 0.0 . . . . ?
C5G C6G S1G O4G 92.0(16) . . . . ?
C5G C6G S1G O3G -144.6(18) . . . . ?
C5G C6G S1G O5G -23.0(18) . . . . ?
C5G C4G C3G C2G 0.0 . . . . ?
C4G C3G C2G C1G 0.0 . . . . ?
C2G C1G C6G C5G 0.0 . . . . ?
C2G C1G C6G S1G -179.3(10) . . . . ?
C2G C1G N1G O1G 54(2) . . . . ?
C2G C1G N1G O2G -121(2) . . . . ?
S1G C6G C5G C4G 179.3(10) . . . . ?
N1G C1G C6G C5G -179.8(4) . . . . ?
N1G C1G C6G S1G 1.0(10) . . . . ?
N1G C1G C2G C3G 179.8(4) . . . . ?
C71 N11 C70 C67 -173.5(11) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C71 C76 N12 -178.2(10) . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 N12 178.0(11) . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C76 N12 C77 C78 -59.0(16) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
N10 C62 C57 N9 2.6(15) . . . . ?
N10 C62 C57 C58 -172.8(13) . . . . ?
N10 C62 C61 C60 172.5(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.255
_oxdiff_exptl_absorpt_empirical_full_min 0.651



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_terpinolene@MMF
_database_code_depnum_ccdc_archive 'CCDC 2133390'
loop_
_audit_author_name
_audit_author_address
'Wei He'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_audit_creation_date             2021-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C42 H42 Cl6 N6 Pd3), 3.25(C H Cl3), C2 H3 N, 2(O)'
_chemical_formula_sum            'C89.25 H90.25 Cl21.75 N13 O2 Pd6'
_chemical_formula_weight         2786.43
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.4857(2)
_cell_length_b                   51.8380(7)
_cell_length_c                   14.31670(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.7060(10)
_cell_angle_gamma                90
_cell_volume                     14460.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    68278
_cell_measurement_temperature    93
_cell_measurement_theta_max      72.9800
_cell_measurement_theta_min      2.8720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5514
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            175959
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         73.384
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  20.00   0.50    0.61    --    0.00 -77.00  30.00  178
  2  ω    -17.00   9.00   0.50    0.61    --    0.00  77.00 150.00   52
  3  ω    -73.00  16.00   0.50    0.61    --    0.00 -38.00 120.00  178
  4  ω    -64.00  14.00   0.50    0.61    --    0.00 -57.00 -90.00  156
  5  ω      5.00 110.00   0.50    2.46    --   93.00 -61.00-150.00  210
  6  ω      9.00 118.00   0.50    2.46    --   93.00 -77.00  90.00  218
  7  ω     64.00 180.00   0.50    2.46    --   93.00  76.00 -35.89  232
  8  ω     82.00 181.00   0.50    2.46    --   93.00  45.00  30.00  198
  9  ω     75.00 182.00   0.50    2.46    --   93.00  45.00  60.00  214
 10  ω     62.00  87.00   0.50    2.46    --   93.00  82.00 -90.00   50
 11  ω     29.00 110.00   0.50    2.46    --   93.00 -82.00-150.00  162
 12  ω      6.00  89.00   0.50    2.46    --   93.00 -45.00 -60.00  166
 13  ω     10.00 116.00   0.50    2.46    --   93.00 -61.00 -60.00  212
 14  ω     64.00  89.00   0.50    2.46    --   93.00  77.00 -60.00   50
 15  ω     89.00 115.00   0.50    2.46    --   93.00  30.00 -60.00   52
 16  ω    114.00 165.00   0.50    2.46    --   93.00  30.00  90.00  102
 17  ω    136.00 162.00   0.50    2.46    --   93.00  30.00 -60.00   52
 18  ω     64.00 180.00   0.50    2.46    --   93.00  77.00 -90.00  232
 19  ω     63.00 107.00   0.50    2.46    --   93.00  82.00 -60.00   88
 20  ω     70.00 178.00   0.50    2.46    --   93.00  63.00 -48.65  216
 21  ω     79.00 104.00   0.50    2.46    --   93.00 -82.00-180.00   50
 22  ω     77.00 110.00   0.50    2.46    --   93.00 -82.00 -75.87   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21454
_reflns_number_total             28222
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.142
_refine_diff_density_min         -1.949
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.000110(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1262
_refine_ls_number_reflns         28222
_refine_ls_number_restraints     368
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.1322
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1458P)²+256.2788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3489
_refine_ls_wR_factor_ref         0.3637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Pd2-C20
 2.88 with sigma of 0.02
 C6G-Cl15
 1.7 with sigma of 0.02
 Pd2-C15
 2.88 with sigma of 0.02
 C6G-Cl14
 1.7 with sigma of 0.02
 C6G-Cl16
 1.7 with sigma of 0.02
 Pd5-C57
 2.88 with sigma of 0.02
 Pd5-C62
 2.88 with sigma of 0.02
 Cl14-Cl15
 2.7 with sigma of 0.02
 N9-C57
 1.5 with sigma of 0.02
 Cl14-Cl16
 2.7 with sigma of 0.02
 N10-Pd5
 2 with sigma of 0.02
 Cl15-Cl16
 2.7 with sigma of 0.02
 N9-Pd5
 2 with sigma of 0.02
 C62-N10
 1.5 with sigma of 0.02
 N10-C63
 1.5 with sigma of 0.02
 C63-C64
 1.5 with sigma of 0.02
 C3G-Cl3G
 1.7 with sigma of 0.02
 C3G-Cl1G
 1.7 with sigma of 0.02
 Cl2G-C3G
 1.7 with sigma of 0.02
 C4G-Cl6G
 1.7 with sigma of 0.02
 C8G-Cl19
 1.7 with sigma of 0.02
 C4G-Cl21
 1.7 with sigma of 0.02
 Cl7G-C5G
 1.7 with sigma of 0.02
 C4G-Cl4G
 1.7 with sigma of 0.02
 C5G-Cl9G
 1.7 with sigma of 0.02
 C8G-Cl18
 1.7 with sigma of 0.02
 C8G-Cl17
 1.7 with sigma of 0.02
 C5G-Cl8G
 1.7 with sigma of 0.02
 Cl1B-C7G
 1.7 with sigma of 0.02
 C7G-Cl1A
 1.7 with sigma of 0.02
 Cl13-C7G
 1.7 with sigma of 0.02
 Cl1A-Cl13
 2.7 with sigma of 0.02
 Cl1B-Cl1A
 2.7 with sigma of 0.02
 Cl13-Cl1B
 2.7 with sigma of 0.02
3. Rigid bond restraints
 C6, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O3G \\sim O1G \\sim O2G: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.02 within 2A
N2 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1 \\sim N1: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(C76) \\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(N9) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(N11) \\sim Ueq, Uanis(N12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
Uanis(O2G) \\sim Ueq, Uanis(O1G) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C71) \\sim Ueq, Uanis(C76) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C72, C71, C76, C75, C74, C73
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C60, C61, C62, C57, C58, C59, N10, N9, C63, C56, C7G, Cl1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5G, Cl9G, Cl18, C8G, Cl14, C6G, C2G, O1G, Cl13, Cl1A, Cl16, Cl1B, N1G, C3G,
 Cl2G, Cl21, Cl7G, Cl4G, O3G, Cl6G, Cl15, C7G, Cl17, Cl3G, C1G, Cl8G, Cl1G, C4G,
  Cl19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl15, C6G, Cl18, Cl16, Cl1A, C8G, Cl3G, Cl21, Cl7G, O2G, Cl13, C4G, O3G, C2G,
 Cl14, O1G, Cl2G, Cl4G, Cl17, Cl19, C3G, C5G, Cl1B, Cl1G, C7G, N1G, Cl6G, Cl8G,
 Cl9G, C1G
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: Cl21(0.5) Cl4G(0.5) Cl6G(0.5) Cl8G(0.5) Cl9G(0.5) Cl7G(0.5)
 Cl13(0.5) Cl14(0.25) Cl15(0.25) Cl16(0.25) Cl17(0.5) Cl18(0.5) Cl19(0.5)
 C4G(0.5) H4G(0.5) C5G(0.5) H5G(0.5) C8G(0.5) H8G(0.5) C6G(0.25) H6G(0.25)
 O1G(0.5) Cl1A(0.5) Cl1B(0.5) C7G(0.5) H7G(0.5) O2G(0.5)
7.a Ternary CH refined with riding coordinates:
 N6(H6), N4(H4), N1(H1), N8(H8), N2(H2), N7(H7), N3(H3), N019(H019), N12(H12A),
  N11(H11), N9(H9A), N10(H10A), C3G(H3G), C4G(H4G), C5G(H5G), C8G(H8G),
 C6G(H6G), C7G(H7G)
7.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C14(H14A,H14B), C21(H21A,H21B), C7(H7A,H7B), C42(H42A,H42B),
 C84(H84A,H84B), C28(H28A,H28B), C77(H77A,H77B), C49(H49A,H49B), C70(H70A,H70B),
  C56(H56A,H56B), C63(H63A,H63B)
7.c Aromatic/amide H refined with riding coordinates:
 C75(H75), C74(H74), C73(H73), C72(H72), C26(H26), C37(H37), C23(H23),
 C38(H38), C40(H40), C24(H24), C27(H27), C41(H41), C30(H30), C12(H12), C3(H3A),
 C13(H13), C45(H45), C2(H2A), C44(H44), C16(H16), C17(H17), C18(H18), C19(H19),
 C10(H10), C33(H33), C9(H9), C32(H32), C80(H80), C31(H31), C47(H47), C5(H5),
 C82(H82), C46(H46), C83(H83), C79(H79), C4(H4A), C55(H55), C51(H51), C52(H52),
 C54(H54), C69(H69), C68(H68), C61(H61), C60(H60), C59(H59), C58(H58), C66(H66),
  C65(H65)
7.d Fitted hexagon refined as free rotating group:
 C71(C76,C75,C74,C73,C72), C20(C15,C16,C17,C18,C19), C57(C62,C61,C60,C59,C58)
7.e Idealised Me refined with riding coordinates:
 C2G(H2GA,H2GB,H2GC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pd3 Pd 0.91850(4) 0.48831(2) 0.48726(5) 0.0455(3) Uani 1 1 d . . . . .
Pd2 Pd 0.46813(4) 0.48594(2) 0.67290(6) 0.0511(3) Uani 1 1 d D . . . .
Pd1 Pd 0.79010(4) 0.52219(2) 1.09778(6) 0.0553(3) Uani 1 1 d . . . . .
Pd4 Pd 0.93028(5) 0.57720(2) 0.78335(6) 0.0619(3) Uani 1 1 d . . . . .
Pd6 Pd 0.69939(9) 0.66287(3) 0.26424(13) 0.0970(5) Uani 1 1 d . . . . .
Cl5 Cl 0.92316(14) 0.49277(7) 0.32726(16) 0.0516(7) Uani 1 1 d . . . . .
Pd5 Pd 0.8380(3) 0.74825(6) 0.7238(2) 0.246(2) Uani 1 1 d D . . . .
Cl6 Cl 0.91957(14) 0.53234(7) 0.51503(17) 0.0505(7) Uani 1 1 d . . . . .
Cl3 Cl 0.37428(15) 0.50233(8) 0.7486(2) 0.0605(9) Uani 1 1 d . . . . .
Cl4 Cl 0.49580(17) 0.52530(7) 0.6096(2) 0.0608(8) Uani 1 1 d . . . . .
Cl1 Cl 0.87664(16) 0.55033(8) 1.1310(2) 0.0671(9) Uani 1 1 d . . . . .
Cl2 Cl 0.71264(17) 0.55468(9) 1.0668(2) 0.0668(9) Uani 1 1 d . . . . .
Cl7 Cl 1.02630(18) 0.58492(8) 0.6962(2) 0.0664(9) Uani 1 1 d . . . . .
Cl8 Cl 0.9912(2) 0.57581(10) 0.9212(2) 0.0815(12) Uani 1 1 d . . . . .
Cl12 Cl 0.5900(3) 0.65070(12) 0.2289(5) 0.125(2) Uani 1 1 d . . . . .
Cl11 Cl 0.6603(4) 0.70249(12) 0.3105(6) 0.145(3) Uani 1 1 d . . . . .
C6 C 0.7439(7) 0.4689(3) 1.1093(8) 0.0596(12) Uani 1 1 d . U . A -1
N6 N 0.9267(4) 0.4810(2) 0.6270(6) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.964962 0.491871 0.652666 0.055 Uiso 1 1 calc R U . . .
N4 N 0.5488(5) 0.4688(2) 0.6056(7) 0.050(3) Uani 1 1 d . . . . .
H4 H 0.547412 0.474787 0.539147 0.060 Uiso 1 1 calc R U . . .
N1 N 0.8485(5) 0.4910(3) 1.1314(6) 0.0596(13) Uani 1 1 d . U . . .
H1 H 0.863361 0.493988 1.197574 0.071 Uiso 1 1 calc R U . . .
Cl1G Cl 0.8274(6) 0.3912(2) 0.7832(8) 0.203(4) Uani 1 1 d D . . B 1
N8 N 0.8384(7) 0.5716(3) 0.8518(7) 0.071(4) Uani 1 1 d . . . . .
H8 H 0.844641 0.556439 0.894348 0.085 Uiso 1 1 calc R U . . .
N2 N 0.7185(6) 0.4948(3) 1.0660(6) 0.0594(13) Uani 1 1 d . U . . .
H2 H 0.674028 0.499690 1.095179 0.071 Uiso 1 1 calc R U . A -1
N7 N 0.8701(5) 0.5768(2) 0.6639(7) 0.055(3) Uani 1 1 d . . . . .
H7 H 0.892418 0.565472 0.616716 0.065 Uiso 1 1 calc R U . . .
Cl10 Cl 0.8388(11) 0.78707(18) 0.6442(10) 0.344(12) Uani 1 1 d . . . . .
C39 C 0.9002(6) 0.4867(3) 0.9738(8) 0.059(4) Uani 1 1 d . . . . .
C71 C 0.8351(6) 0.65494(17) 0.2304(7) 0.058(3) Uani 1 1 d G U . . .
C76 C 0.8056(5) 0.6332(2) 0.1894(8) 0.082(4) Uani 1 1 d G U . . .
C75 C 0.8452(8) 0.6169(2) 0.1350(7) 0.097(5) Uani 1 1 d G . . . .
H75 H 0.825079 0.602066 0.107062 0.116 Uiso 1 1 calc R U . . .
C74 C 0.9143(8) 0.6223(3) 0.1216(8) 0.122(7) Uani 1 1 d G . . . .
H74 H 0.941334 0.611136 0.084451 0.147 Uiso 1 1 calc R U . . .
C73 C 0.9438(5) 0.6440(3) 0.1626(10) 0.124(7) Uani 1 1 d G . . . .
H73 H 0.990951 0.647688 0.153388 0.148 Uiso 1 1 calc R U . . .
C72 C 0.9042(6) 0.6603(2) 0.2169(9) 0.111(6) Uani 1 1 d G . . . .
H72 H 0.924313 0.675171 0.244935 0.133 Uiso 1 1 calc R U . . .
C26 C 0.7491(6) 0.4688(3) 0.4602(8) 0.052(3) Uani 1 1 d . . . . .
H26 H 0.760426 0.476624 0.402364 0.063 Uiso 1 1 calc R U . . .
Cl2G Cl 0.6846(7) 0.3831(3) 0.7700(10) 0.225(4) Uani 1 1 d D . . C 1
C37 C 0.8582(5) 0.4651(3) 0.8330(7) 0.050(3) Uani 1 1 d . . . . .
H37 H 0.839539 0.450318 0.803077 0.060 Uiso 1 1 calc R U . . .
C11 C 0.5239(6) 0.4584(3) 0.8649(9) 0.059(4) Uani 1 1 d . . . . .
N3 N 0.4498(5) 0.4494(2) 0.7261(7) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.401007 0.445221 0.710075 0.065 Uiso 1 1 calc R U . . .
C29 C 0.9349(6) 0.4374(3) 0.5643(8) 0.054(3) Uani 1 1 d . . . . .
C1 C 0.8059(7) 0.4675(3) 1.1345(8) 0.0598(12) Uani 1 1 d . U . . .
C36 C 0.8718(5) 0.4883(3) 0.7819(7) 0.050(3) Uani 1 1 d . . . . .
C35 C 0.8616(5) 0.4883(3) 0.6786(7) 0.053(3) Uani 1 1 d . . . . .
H35A H 0.846538 0.505695 0.658273 0.064 Uiso 1 1 calc R U . . .
H35B H 0.824723 0.475947 0.661841 0.064 Uiso 1 1 calc R U . . .
C22 C 0.6770(6) 0.4678(3) 0.5960(8) 0.055(3) Uani 1 1 d . . . . .
C23 C 0.7132(6) 0.4466(3) 0.6261(9) 0.058(4) Uani 1 1 d . . . . .
H23 H 0.701031 0.438586 0.683271 0.070 Uiso 1 1 calc R U . . .
C38 C 0.8736(6) 0.4652(3) 0.9299(8) 0.057(3) Uani 1 1 d . . . . .
H38 H 0.865364 0.450123 0.965573 0.068 Uiso 1 1 calc R U . . .
C40 C 0.9126(6) 0.5089(3) 0.9227(8) 0.055(3) Uani 1 1 d . . . . .
H40 H 0.930195 0.523890 0.952412 0.066 Uiso 1 1 calc R U . . .
C24 C 0.7667(6) 0.4365(3) 0.5756(9) 0.055(3) Uani 1 1 d . . . . .
H24 H 0.790297 0.421648 0.597905 0.066 Uiso 1 1 calc R U . . .
N019 N 0.9118(6) 0.4486(2) 0.4728(6) 0.057(3) Uani 1 1 d . . . . .
H019 H 0.947340 0.443680 0.426261 0.069 Uiso 1 1 calc R U . . .
C25 C 0.7862(5) 0.4479(3) 0.4924(7) 0.047(3) Uani 1 1 d . . . . .
C27 C 0.6955(7) 0.4785(3) 0.5117(9) 0.055(3) Uani 1 1 d . . . . .
H27 H 0.670627 0.492962 0.488472 0.067 Uiso 1 1 calc R U . . .
C14 C 0.4565(6) 0.4469(3) 0.8288(8) 0.059(4) Uani 1 1 d . . . . .
H14A H 0.454296 0.428457 0.846185 0.071 Uiso 1 1 calc R U . . .
H14B H 0.417666 0.455874 0.858726 0.071 Uiso 1 1 calc R U . . .
C34 C 0.9463(6) 0.4546(3) 0.6367(8) 0.053(3) Uani 1 1 d . . . . .
Cl3G Cl 0.7451(9) 0.3957(3) 0.9480(9) 0.264(7) Uani 1 1 d D . . D 1
N1G N 0.3320(6) 0.4465(3) 0.5964(9) 0.070(3) Uani 1 1 d . . . . .
C41 C 0.8988(6) 0.5088(3) 0.8263(8) 0.055(3) Uani 1 1 d . . . . .
H41 H 0.909002 0.523787 0.791077 0.066 Uiso 1 1 calc R U . . .
C30 C 0.9492(7) 0.4115(3) 0.5722(9) 0.062(4) Uani 1 1 d . . . . .
H30 H 0.940527 0.400090 0.521472 0.074 Uiso 1 1 calc R U . . .
C21 C 0.6156(6) 0.4776(3) 0.6474(9) 0.057(3) Uani 1 1 d . . . . .
H21A H 0.618507 0.471651 0.713051 0.068 Uiso 1 1 calc R U . . .
H21B H 0.616680 0.496694 0.647842 0.068 Uiso 1 1 calc R U . . .
C12 C 0.5252(7) 0.4842(3) 0.8913(8) 0.059(4) Uani 1 1 d . . . . .
H12 H 0.484278 0.494166 0.887636 0.071 Uiso 1 1 calc R U . . .
C7 C 0.7094(6) 0.4949(3) 0.9596(8) 0.061(4) Uani 1 1 d . . . . .
H7A H 0.707529 0.512988 0.937635 0.073 Uiso 1 1 calc R U . . .
H7B H 0.750068 0.486694 0.931305 0.073 Uiso 1 1 calc R U . . .
C1G C 0.2849(7) 0.4560(3) 0.6240(9) 0.056(3) Uani 1 1 d . . . . .
N12 N 0.7367(8) 0.6292(3) 0.2110(10) 0.077(4) Uani 1 1 d . U . . .
H12A H 0.712610 0.626887 0.149508 0.092 Uiso 1 1 calc R U . . .
C8 C 0.6466(6) 0.4812(4) 0.9260(8) 0.063(4) Uani 1 1 d . . . . .
C3 C 0.7889(7) 0.4249(3) 1.1828(8) 0.0610(13) Uani 1 1 d . U . . .
H3A H 0.805799 0.409142 1.207857 0.073 Uiso 1 1 calc R U . . .
C43 C 0.8038(6) 0.5654(3) 0.6886(8) 0.051(3) Uani 1 1 d . . . . .
C13 C 0.5837(7) 0.4952(3) 0.9219(8) 0.062(4) Uani 1 1 d . . . . .
H13 H 0.583129 0.512725 0.941374 0.074 Uiso 1 1 calc R U . . .
C45 C 0.6952(7) 0.5456(3) 0.6463(9) 0.062(4) Uani 1 1 d . . . . .
H45 H 0.664122 0.538752 0.600984 0.075 Uiso 1 1 calc R U . . .
C48 C 0.7876(7) 0.5644(3) 0.7816(9) 0.062(4) Uani 1 1 d . . . . .
C2G C 0.2218(7) 0.4682(3) 0.6563(9) 0.058(3) Uani 1 1 d . . . . .
H2GA H 0.192114 0.472220 0.602442 0.087 Uiso 1 1 calc R U . . .
H2GB H 0.233122 0.484192 0.689739 0.087 Uiso 1 1 calc R U . . .
H2GC H 0.197814 0.456433 0.698283 0.087 Uiso 1 1 calc R U . . .
C2 C 0.8299(7) 0.4446(3) 1.1748(8) 0.0606(13) Uani 1 1 d . U . . .
H2A H 0.876130 0.443356 1.196241 0.073 Uiso 1 1 calc R U . . .
C44 C 0.7577(6) 0.5560(3) 0.6196(8) 0.052(3) Uani 1 1 d . . . . .
H44 H 0.769343 0.556852 0.555403 0.063 Uiso 1 1 calc R U . . .
C42 C 0.9144(6) 0.4873(3) 1.0785(8) 0.061(4) Uani 1 1 d . . . . .
H42A H 0.936293 0.470867 1.097940 0.073 Uiso 1 1 calc R U . . .
H42B H 0.946515 0.501521 1.093485 0.073 Uiso 1 1 calc R U . . .
C20 C 0.5369(5) 0.44129(15) 0.6054(7) 0.060(4) Uani 1 1 d DG . . . .
C15 C 0.4928(5) 0.43123(17) 0.6716(6) 0.065(4) Uani 1 1 d DG . . . .
C16 C 0.4857(5) 0.40468(19) 0.6809(8) 0.078(5) Uani 1 1 d G . . . .
H16 H 0.455467 0.397798 0.726119 0.094 Uiso 1 1 calc R U . . .
C17 C 0.5227(6) 0.38818(14) 0.6239(10) 0.102(7) Uani 1 1 d G . . . .
H17 H 0.517832 0.370035 0.630184 0.122 Uiso 1 1 calc R U . . .
C18 C 0.5669(6) 0.39825(19) 0.5576(9) 0.107(7) Uani 1 1 d G . . . .
H18 H 0.592184 0.386975 0.518681 0.128 Uiso 1 1 calc R U . . .
C19 C 0.5740(5) 0.4248(2) 0.5484(7) 0.082(5) Uani 1 1 d G . . . .
H19 H 0.604173 0.431678 0.503111 0.099 Uiso 1 1 calc R U . . .
C10 C 0.5843(7) 0.4445(4) 0.8688(10) 0.068(4) Uani 1 1 d . . . . .
H10 H 0.584146 0.426876 0.851027 0.081 Uiso 1 1 calc R U . . .
C33 C 0.9784(6) 0.4450(3) 0.7196(8) 0.060(4) Uani 1 1 d . . . . .
H33 H 0.989863 0.456424 0.769323 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6458(7) 0.4559(4) 0.8985(9) 0.068(4) Uani 1 1 d . . . . .
H9 H 0.687023 0.446129 0.899519 0.081 Uiso 1 1 calc R U . . .
C32 C 0.9929(7) 0.4188(3) 0.7272(10) 0.062(4) Uani 1 1 d . . . . .
H32 H 1.014307 0.412355 0.782306 0.075 Uiso 1 1 calc R U . . .
C80 C 0.7602(8) 0.6129(3) 0.5235(11) 0.063(4) Uani 1 1 d . . . . .
H80 H 0.736587 0.618513 0.577529 0.075 Uiso 1 1 calc R U . . .
C81 C 0.8285(8) 0.6043(3) 0.5315(10) 0.059(3) Uani 1 1 d . . . . .
C31 C 0.9764(8) 0.4023(4) 0.6559(11) 0.072(4) Uani 1 1 d . . . . .
H31 H 0.983742 0.384353 0.663800 0.087 Uiso 1 1 calc R U . . .
C47 C 0.7243(7) 0.5540(4) 0.8079(9) 0.073(5) Uani 1 1 d . . . . .
H47 H 0.712861 0.553101 0.872102 0.088 Uiso 1 1 calc R U . . .
C84 C 0.8642(8) 0.6035(3) 0.6240(9) 0.060(3) Uani 1 1 d . . . . .
H84A H 0.838910 0.614513 0.668316 0.072 Uiso 1 1 calc R U . . .
H84B H 0.910814 0.610813 0.617386 0.072 Uiso 1 1 calc R U . . .
C28 C 0.8459(6) 0.4385(3) 0.4362(8) 0.055(3) Uani 1 1 d . . . . .
H28A H 0.846988 0.419459 0.437529 0.066 Uiso 1 1 calc R U . . .
H28B H 0.839727 0.444051 0.370464 0.066 Uiso 1 1 calc R U . . .
C5 C 0.6924(7) 0.4501(3) 1.1164(8) 0.0606(13) Uani 1 1 d . U . . .
H5 H 0.645798 0.452531 1.098372 0.073 Uiso 1 1 calc R U . A .
C82 C 0.8627(7) 0.5960(3) 0.4526(9) 0.062(4) Uani 1 1 d . . . . .
H82 H 0.908665 0.590068 0.457111 0.075 Uiso 1 1 calc R U . . .
C46 C 0.6790(9) 0.5453(3) 0.7414(11) 0.072(4) Uani 1 1 d . . . . .
H46 H 0.635632 0.538836 0.760134 0.086 Uiso 1 1 calc R U . . .
C83 C 0.8280(9) 0.5967(3) 0.3653(9) 0.066(4) Uani 1 1 d . . . . .
H83 H 0.851484 0.591178 0.311056 0.080 Uiso 1 1 calc R U . . .
C79 C 0.7272(8) 0.6133(3) 0.4376(11) 0.066(4) Uani 1 1 d . . . . .
H79 H 0.681172 0.619212 0.433764 0.079 Uiso 1 1 calc R U . . .
N11 N 0.8022(9) 0.6706(3) 0.2900(12) 0.094(5) Uani 1 1 d . U . . .
H11 H 0.810473 0.688635 0.267933 0.112 Uiso 1 1 calc R U . . .
C4 C 0.7199(7) 0.4269(3) 1.1546(8) 0.0611(13) Uani 1 1 d . U . . .
H4A H 0.690788 0.412312 1.161129 0.073 Uiso 1 1 calc R U . . .
C77 C 0.7234(10) 0.6050(3) 0.2642(11) 0.077(5) Uani 1 1 d . . . . .
H77A H 0.673448 0.603166 0.273786 0.092 Uiso 1 1 calc R U . . .
H77B H 0.739169 0.590048 0.227382 0.092 Uiso 1 1 calc R U . . .
Cl9 Cl 0.9538(10) 0.7464(4) 0.7277(12) 0.332(11) Uani 1 1 d . . . . .
C78 C 0.7594(9) 0.6052(3) 0.3565(10) 0.065(4) Uani 1 1 d . . . . .
C49 C 0.8156(10) 0.5940(4) 0.9108(10) 0.086(6) Uani 1 1 d . . . . .
H49A H 0.844479 0.594799 0.968111 0.104 Uiso 1 1 calc R U . . .
H49B H 0.767535 0.591221 0.929979 0.104 Uiso 1 1 calc R U . . .
C55 C 0.8847(12) 0.6329(5) 0.8634(15) 0.104(7) Uani 1 1 d . . . . .
H55 H 0.922918 0.625712 0.895877 0.125 Uiso 1 1 calc R U . . .
C50 C 0.8204(12) 0.6197(5) 0.8597(13) 0.097(7) Uani 1 1 d . . . . .
C51 C 0.7645(12) 0.6303(4) 0.8088(14) 0.093(6) Uani 1 1 d . . . . .
H51 H 0.722465 0.621096 0.805053 0.112 Uiso 1 1 calc R U . . .
C70 C 0.8233(12) 0.6699(4) 0.3899(15) 0.094(6) Uani 1 1 d . . . . .
H70A H 0.873669 0.672298 0.393677 0.113 Uiso 1 1 calc R U . . .
H70B H 0.812972 0.652563 0.414713 0.113 Uiso 1 1 calc R U . . .
C52 C 0.7699(14) 0.6538(5) 0.7647(15) 0.102(7) Uani 1 1 d . . . . .
H52 H 0.731848 0.661494 0.733469 0.122 Uiso 1 1 calc R U . . .
C56 C 0.8415(19) 0.6932(6) 0.719(2) 0.155(12) Uani 1 1 d . . . . .
H56A H 0.887733 0.694815 0.691822 0.187 Uiso 1 1 calc R U . . .
H56B H 0.807198 0.694623 0.667849 0.187 Uiso 1 1 calc R U . . .
C53 C 0.8346(19) 0.6657(5) 0.7679(17) 0.124(9) Uani 1 1 d . . . . .
N9 N 0.8302(12) 0.7154(3) 0.7910(15) 0.178(7) Uani 1 1 d D U . . .
H9A H 0.866908 0.714565 0.840310 0.214 Uiso 1 1 calc R U . . .
C54 C 0.8901(17) 0.6559(6) 0.8199(18) 0.130(11) Uani 1 1 d . . . . .
H54 H 0.931622 0.665386 0.824438 0.157 Uiso 1 1 calc R U . . .
C67 C 0.7901(15) 0.6898(4) 0.453(2) 0.121(9) Uani 1 1 d . . . . .
C69 C 0.781(2) 0.7337(5) 0.505(2) 0.183(17) Uani 1 1 d . . . . .
H69 H 0.799835 0.750532 0.503905 0.219 Uiso 1 1 calc R U . . .
C68 C 0.808(2) 0.7150(5) 0.452(2) 0.159(13) Uani 1 1 d . . . . .
H68 H 0.843190 0.719944 0.410067 0.191 Uiso 1 1 calc R U . . .
C57 C 0.7618(9) 0.7129(4) 0.8358(15) 0.185(8) Uani 1 1 d DG U . . .
C62 C 0.7114(11) 0.7284(4) 0.7955(15) 0.202(10) Uani 1 1 d DG U . . .
C61 C 0.6451(10) 0.7281(5) 0.830(2) 0.242(15) Uani 1 1 d G U . . .
H61 H 0.610677 0.738776 0.802665 0.290 Uiso 1 1 calc R U . . .
C60 C 0.6291(11) 0.7123(5) 0.905(2) 0.235(15) Uani 1 1 d G U . . .
H60 H 0.583803 0.712080 0.928838 0.282 Uiso 1 1 calc R U . . .
C59 C 0.6795(14) 0.6967(5) 0.9454(15) 0.226(14) Uani 1 1 d G U . . .
H59 H 0.668567 0.685883 0.996659 0.272 Uiso 1 1 calc R U . . .
C58 C 0.7458(12) 0.6970(4) 0.9108(16) 0.192(9) Uani 1 1 d G U . . .
H58 H 0.780206 0.686381 0.938308 0.231 Uiso 1 1 calc R U . . .
C66 C 0.7356(18) 0.6844(5) 0.508(2) 0.148(12) Uani 1 1 d . . . . .
H66 H 0.717280 0.667446 0.507096 0.177 Uiso 1 1 calc R U . . .
C65 C 0.7073(18) 0.7019(5) 0.562(3) 0.165(13) Uani 1 1 d . . . . .
H65 H 0.673368 0.695903 0.603796 0.198 Uiso 1 1 calc R U . . .
C64 C 0.722(2) 0.7280(5) 0.564(3) 0.195(18) Uani 1 1 d D . . . .
N10 N 0.7363(9) 0.7484(4) 0.7270(17) 0.192(8) Uani 1 1 d D U . . .
H10A H 0.723654 0.765449 0.754849 0.230 Uiso 1 1 calc R U . . .
C63 C 0.696(2) 0.7467(6) 0.637(2) 0.215(13) Uani 1 1 d D . . . .
H63A H 0.693872 0.764134 0.609146 0.258 Uiso 1 1 calc R U . . .
H63B H 0.648131 0.741747 0.652635 0.258 Uiso 1 1 calc R U . . .
C3G C 0.7563(11) 0.3810(7) 0.8414(14) 0.214(17) Uani 1 1 d D . . . .
H3G H 0.763360 0.362233 0.854487 0.257 Uiso 1 1 calc R U . B 1
Cl21 Cl 0.5801(6) 0.5771(3) 0.9483(7) 0.121(4) Uani 0.5 1 d D . P E 1
Cl4G Cl 0.4886(6) 0.5650(3) 0.8109(9) 0.128(4) Uani 0.5 1 d D . P E 1
Cl6G Cl 0.4449(6) 0.6012(3) 0.9428(9) 0.124(4) Uani 0.5 1 d D . P E 1
Cl8G Cl 0.6270(12) 0.6099(5) 1.0197(12) 0.213(10) Uani 0.5 1 d D . P E -1
Cl9G Cl 0.5550(12) 0.6439(4) 0.8960(15) 0.194(7) Uani 0.5 1 d D . P E -1
Cl7G Cl 0.4749(12) 0.6194(5) 1.0359(18) 0.208(9) Uani 0.5 1 d D . P E -1
Cl13 Cl 1.2795(8) 0.6145(4) 0.6104(11) 0.192(7) Uani 0.5 1 d D . P . .
O3G O 0.9825(8) 0.6543(4) 0.5362(13) 0.133(6) Uani 1 1 d . . . . .
Cl14 Cl 0.5162(12) 0.7116(5) 1.0978(19) 0.152(10) Uani 0.25 1 d D . P . .
Cl15 Cl 0.4727(16) 0.7330(5) 1.257(2) 0.169(10) Uani 0.25 1 d D . P . .
Cl16 Cl 0.4221(14) 0.6860(5) 1.203(3) 0.183(15) Uani 0.25 1 d D . P . .
Cl17 Cl 1.5536(12) 0.6625(4) 0.536(2) 0.226(10) Uani 0.5 1 d D . P . .
Cl18 Cl 1.4450(11) 0.6814(4) 0.425(2) 0.223(9) Uani 0.5 1 d D . P . .
Cl19 Cl 1.5237(15) 0.7187(4) 0.527(3) 0.291(16) Uani 0.5 1 d D . P . .
C4G C 0.5130(11) 0.5886(6) 0.8840(18) 0.136(16) Uani 0.5 1 d D . P E 1
H4G H 0.531501 0.602861 0.844431 0.163 Uiso 0.5 1 calc R U P E 1
C5G C 0.5554(14) 0.6288(10) 1.002(3) 0.18(3) Uani 0.5 1 d D . P E -1
H5G H 0.564829 0.643545 1.045243 0.214 Uiso 0.5 1 calc R U P E -1
C8G C 1.521(2) 0.6884(5) 0.478(3) 0.17(2) Uani 0.5 1 d D . P . .
H8G H 1.553040 0.690147 0.424189 0.199 Uiso 0.5 1 calc R U P . .
C6G C 0.4452(17) 0.7156(6) 1.163(3) 0.6(3) Uani 0.25 1 d D . P . .
H6G H 0.407150 0.724367 1.127768 0.662 Uiso 0.25 1 calc R U P . .
O1G O 0.4292(13) 0.6054(6) 0.7178(19) 0.101(8) Uani 0.5 1 d . U P . .
Cl1A Cl 1.1487(10) 0.6358(4) 0.6220(17) 0.231(9) Uani 0.5 1 d D . P . .
Cl1B Cl 1.2199(16) 0.6381(5) 0.4631(14) 0.278(12) Uani 0.5 1 d D . P . .
C7G C 1.2299(14) 0.6403(6) 0.5815(19) 0.22(4) Uani 0.5 1 d D . P . .
H7G H 1.250403 0.657098 0.601964 0.264 Uiso 0.5 1 calc R U P . .
O2G O 0.5859(13) 0.6016(6) 0.667(2) 0.109(9) Uani 0.5 1 d . U P . .


_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
Pd3 Cl5 2.305(2) . ?
Pd3 Cl6 2.317(4) . ?
Pd3 N6 2.040(9) . ?
Pd3 N019 2.070(13) . ?
Pd2 Cl3 2.300(3) . ?
Pd2 Cl4 2.299(4) . ?
Pd2 N4 2.056(10) . ?
Pd2 N3 2.074(12) . ?
Pd1 Cl1 2.275(4) . ?
Pd1 Cl2 2.301(4) . ?
Pd1 N1 2.031(13) . ?
Pd1 N2 2.038(12) . ?
Pd4 Cl7 2.297(4) . ?
Pd4 Cl8 2.291(4) . ?
Pd4 N8 2.073(12) . ?
Pd4 N7 2.062(10) . ?
Pd6 Cl12 2.275(7) . ?
Pd6 Cl11 2.291(7) . ?
Pd6 N12 2.041(15) . ?
Pd6 N11 2.072(17) . ?
Pd5 Cl10 2.313(13) . ?
Pd5 Cl9 2.26(2) . ?
Pd5 N9 1.961(17) . ?
Pd5 N10 1.983(17) . ?
C6 N2 1.56(2) . ?
C6 C1 1.258(18) . ?
C6 C5 1.40(2) . ?
N6 H6 1.0000 . ?
N6 C35 1.523(13) . ?
N6 C34 1.431(18) . ?
N4 H4 1.0000 . ?
N4 C21 1.497(15) . ?
N4 C20 1.446(14) . ?
N1 H1 1.0000 . ?
N1 C1 1.476(19) . ?
N1 C42 1.512(15) . ?
Cl1G C3G 1.710(18) . ?
N8 H8 1.0000 . ?
N8 C48 1.450(17) . ?
N8 C49 1.51(2) . ?
N2 H2 1.0000 . ?
N2 C7 1.531(14) . ?
N7 H7 1.0000 . ?
N7 C43 1.467(15) . ?
N7 C84 1.499(19) . ?
C39 C38 1.38(2) . ?
C39 C40 1.38(2) . ?
C39 C42 1.521(16) . ?
C71 C76 1.3900 . ?
C71 C72 1.3900 . ?
C71 N11 1.346(19) . ?
C76 C75 1.3900 . ?
C76 N12 1.397(17) . ?
C75 H75 0.9500 . ?
C75 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C72 1.3900 . ?
C72 H72 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.379(19) . ?
C26 C27 1.379(18) . ?
Cl2G C3G 1.724(18) . ?
C37 H37 0.9500 . ?
C37 C36 1.43(2) . ?
C37 C38 1.416(16) . ?
C11 C14 1.525(18) . ?
C11 C12 1.39(2) . ?
C11 C10 1.38(2) . ?
N3 H3 1.0000 . ?
N3 C14 1.479(16) . ?
N3 C15 1.488(13) . ?
C29 N019 1.497(16) . ?
C29 C34 1.381(19) . ?
C29 C30 1.38(2) . ?
C1 C2 1.40(2) . ?
C36 C35 1.490(14) . ?
C36 C41 1.341(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C22 C23 1.38(2) . ?
C22 C27 1.380(18) . ?
C22 C21 1.499(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(18) . ?
C38 H38 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.403(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(17) . ?
N019 H019 1.0000 . ?
N019 C28 1.476(15) . ?
C25 C28 1.504(16) . ?
C27 H27 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C34 C33 1.424(18) . ?
Cl3G C3G 1.721(18) . ?
N1G C1G 1.118(18) . ?
C41 H41 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.39(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C13 1.343(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.490(18) . ?
C1G C2G 1.46(2) . ?
N12 H12A 1.0000 . ?
N12 C77 1.49(2) . ?
C8 C13 1.42(2) . ?
C8 C9 1.37(2) . ?
C3 H3A 0.9500 . ?
C3 C2 1.30(2) . ?
C3 C4 1.402(18) . ?
C43 C48 1.372(17) . ?
C43 C44 1.415(17) . ?
C13 H13 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.391(19) . ?
C45 C46 1.40(2) . ?
C48 C47 1.40(2) . ?
C2G H2GA 0.9800 . ?
C2G H2GB 0.9800 . ?
C2G H2GC 0.9800 . ?
C2 H2A 0.9500 . ?
C44 H44 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C20 C15 1.3900 . ?
C20 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.40(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.39(2) . ?
C9 H9 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.37(2) . ?
C80 H80 0.9500 . ?
C80 C81 1.41(2) . ?
C80 C79 1.38(2) . ?
C81 C84 1.487(19) . ?
C81 C82 1.39(2) . ?
C31 H31 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.37(2) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C4 1.42(2) . ?
C82 H82 0.9500 . ?
C82 C83 1.414(19) . ?
C46 H46 0.9500 . ?
C83 H83 0.9500 . ?
C83 C78 1.41(2) . ?
C79 H79 0.9500 . ?
C79 C78 1.39(2) . ?
N11 H11 1.0000 . ?
N11 C70 1.48(2) . ?
C4 H4A 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.488(19) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.52(3) . ?
C55 H55 0.9500 . ?
C55 C50 1.43(3) . ?
C55 C54 1.35(4) . ?
C50 C51 1.41(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.37(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C67 1.52(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.40(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C53 1.59(4) . ?
C56 N9 1.56(3) . ?
C53 C54 1.40(4) . ?
N9 H9A 1.0000 . ?
N9 C57 1.494(17) . ?
C54 H54 0.9500 . ?
C67 C68 1.35(3) . ?
C67 C66 1.36(3) . ?
C69 H69 0.9500 . ?
C69 C68 1.34(4) . ?
C69 C64 1.47(4) . ?
C68 H68 0.9500 . ?
C57 C62 1.3900 . ?
C57 C58 1.3900 . ?
C62 C61 1.3900 . ?
C62 N10 1.511(17) . ?
C61 H61 0.9500 . ?
C61 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C58 1.3900 . ?
C58 H58 0.9500 . ?
C66 H66 0.9500 . ?
C66 C65 1.32(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.39(4) . ?
C64 C63 1.521(19) . ?
N10 H10A 1.0000 . ?
N10 C63 1.502(19) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C3G H3G 1.0000 . ?
Cl21 Cl8G 2.18(3) . ?
Cl21 C4G 1.700(18) . ?
Cl4G C4G 1.677(19) . ?
Cl6G Cl7G 1.73(3) . ?
Cl6G C4G 1.708(18) . ?
Cl8G C5G 1.722(19) . ?
Cl9G C5G 1.704(19) . ?
Cl7G C5G 1.720(19) . ?
Cl13 C7G 1.70(2) . ?
Cl14 C6G 1.69(2) . ?
Cl15 C6G 1.70(2) . ?
Cl16 C6G 1.70(2) . ?
Cl17 C8G 1.699(19) . ?
Cl18 C8G 1.701(19) . ?
Cl19 C8G 1.715(19) . ?
C4G H4G 1.0000 . ?
C5G H5G 1.0000 . ?
C8G H8G 1.0000 . ?
C6G H6G 1.0000 . ?
Cl1A C7G 1.71(2) . ?
Cl1B C7G 1.71(2) . ?
C7G H7G 1.0000 . ?

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
Cl5 Pd3 Cl6 94.09(11) . . ?
N6 Pd3 Cl5 171.7(3) . . ?
N6 Pd3 Cl6 90.8(3) . . ?
N6 Pd3 N019 85.4(4) . . ?
N019 Pd3 Cl5 90.2(3) . . ?
N019 Pd3 Cl6 174.8(3) . . ?
Cl4 Pd2 Cl3 92.84(14) . . ?
N4 Pd2 Cl3 176.0(3) . . ?
N4 Pd2 Cl4 90.8(3) . . ?
N4 Pd2 N3 85.1(4) . . ?
N3 Pd2 Cl3 91.3(3) . . ?
N3 Pd2 Cl4 175.8(3) . . ?
Cl1 Pd1 Cl2 93.09(15) . . ?
N1 Pd1 Cl1 92.8(3) . . ?
N1 Pd1 Cl2 172.9(3) . . ?
N1 Pd1 N2 83.0(5) . . ?
N2 Pd1 Cl1 175.4(4) . . ?
N2 Pd1 Cl2 91.2(4) . . ?
Cl8 Pd4 Cl7 93.26(14) . . ?
N8 Pd4 Cl7 174.7(4) . . ?
N8 Pd4 Cl8 91.7(3) . . ?
N7 Pd4 Cl7 90.6(3) . . ?
N7 Pd4 Cl8 175.8(3) . . ?
N7 Pd4 N8 84.5(4) . . ?
Cl12 Pd6 Cl11 89.9(3) . . ?
N12 Pd6 Cl12 91.0(5) . . ?
N12 Pd6 Cl11 174.4(5) . . ?
N12 Pd6 N11 83.3(6) . . ?
N11 Pd6 Cl12 174.3(5) . . ?
N11 Pd6 Cl11 95.7(5) . . ?
Cl9 Pd5 Cl10 92.0(7) . . ?
N9 Pd5 Cl10 176.0(9) . . ?
N9 Pd5 Cl9 92.0(9) . . ?
N9 Pd5 N10 84.8(9) . . ?
N10 Pd5 Cl10 91.2(8) . . ?
N10 Pd5 Cl9 176.5(8) . . ?
C1 C6 N2 117.6(14) . . ?
C1 C6 C5 128.6(16) . . ?
C5 C6 N2 113.8(11) . . ?
Pd3 N6 H6 107.8 . . ?
C35 N6 Pd3 112.0(7) . . ?
C35 N6 H6 107.8 . . ?
C34 N6 Pd3 106.8(7) . . ?
C34 N6 H6 107.8 . . ?
C34 N6 C35 114.5(10) . . ?
Pd2 N4 H4 107.5 . . ?
C21 N4 Pd2 110.3(8) . . ?
C21 N4 H4 107.5 . . ?
C20 N4 Pd2 107.7(7) . . ?
C20 N4 H4 107.5 . . ?
C20 N4 C21 116.0(10) . . ?
Pd1 N1 H1 104.8 . . ?
C1 N1 Pd1 110.6(8) . . ?
C1 N1 H1 104.8 . . ?
C1 N1 C42 113.0(12) . . ?
C42 N1 Pd1 117.4(9) . . ?
C42 N1 H1 104.8 . . ?
Pd4 N8 H8 107.4 . . ?
C48 N8 Pd4 107.2(8) . . ?
C48 N8 H8 107.4 . . ?
C48 N8 C49 112.6(13) . . ?
C49 N8 Pd4 114.7(11) . . ?
C49 N8 H8 107.4 . . ?
Pd1 N2 H2 108.9 . . ?
C6 N2 Pd1 107.4(7) . . ?
C6 N2 H2 108.9 . . ?
C7 N2 Pd1 106.9(8) . . ?
C7 N2 C6 115.6(11) . . ?
C7 N2 H2 108.9 . . ?
Pd4 N7 H7 108.5 . . ?
C43 N7 Pd4 107.2(7) . . ?
C43 N7 H7 108.5 . . ?
C43 N7 C84 113.6(11) . . ?
C84 N7 Pd4 110.4(8) . . ?
C84 N7 H7 108.5 . . ?
C38 C39 C40 119.8(11) . . ?
C38 C39 C42 121.8(14) . . ?
C40 C39 C42 118.4(14) . . ?
C76 C71 C72 120.0 . . ?
N11 C71 C76 124.0(11) . . ?
N11 C71 C72 115.8(11) . . ?
C71 C76 C75 120.0 . . ?
C71 C76 N12 114.9(10) . . ?
C75 C76 N12 125.1(10) . . ?
C76 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C27 C26 C25 120.3(11) . . ?
C36 C37 H37 121.3 . . ?
C38 C37 H37 121.3 . . ?
C38 C37 C36 117.3(12) . . ?
C12 C11 C14 118.6(12) . . ?
C10 C11 C14 122.9(15) . . ?
C10 C11 C12 118.5(13) . . ?
Pd2 N3 H3 106.3 . . ?
C14 N3 Pd2 115.6(9) . . ?
C14 N3 H3 106.3 . . ?
C14 N3 C15 115.0(10) . . ?
C15 N3 Pd2 106.6(7) . . ?
C15 N3 H3 106.3 . . ?
C34 C29 N019 116.8(14) . . ?
C30 C29 N019 120.6(12) . . ?
C30 C29 C34 122.3(13) . . ?
C6 C1 N1 118.7(15) . . ?
C6 C1 C2 118.9(15) . . ?
C2 C1 N1 121.9(11) . . ?
C37 C36 C35 119.0(12) . . ?
C41 C36 C37 119.7(11) . . ?
C41 C36 C35 121.1(13) . . ?
N6 C35 H35A 109.2 . . ?
N6 C35 H35B 109.2 . . ?
C36 C35 N6 112.2(9) . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C23 C22 C27 117.1(12) . . ?
C23 C22 C21 121.8(12) . . ?
C27 C22 C21 120.8(13) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.9(12) . . ?
C24 C23 H23 119.1 . . ?
C39 C38 C37 121.6(14) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 119.0(13) . . ?
C41 C40 H40 120.5 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(13) . . ?
C25 C24 H24 119.8 . . ?
Pd3 N019 H019 106.2 . . ?
C29 N019 Pd3 106.2(8) . . ?
C29 N019 H019 106.2 . . ?
C28 N019 Pd3 116.2(9) . . ?
C28 N019 C29 115.0(11) . . ?
C28 N019 H019 106.2 . . ?
C26 C25 C24 118.3(11) . . ?
C26 C25 C28 118.8(11) . . ?
C24 C25 C28 122.9(13) . . ?
C26 C27 C22 122.0(13) . . ?
C26 C27 H27 119.0 . . ?
C22 C27 H27 119.0 . . ?
C11 C14 H14A 109.3 . . ?
C11 C14 H14B 109.3 . . ?
N3 C14 C11 111.6(10) . . ?
N3 C14 H14A 109.3 . . ?
N3 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C29 C34 N6 120.2(12) . . ?
C29 C34 C33 117.9(14) . . ?
C33 C34 N6 121.9(12) . . ?
C36 C41 C40 122.6(14) . . ?
C36 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.6(14) . . ?
C31 C30 H30 120.7 . . ?
N4 C21 C22 113.3(10) . . ?
N4 C21 H21A 108.9 . . ?
N4 C21 H21B 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(14) . . ?
C13 C12 H12 119.7 . . ?
N2 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 N2 113.9(11) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
N1G C1G C2G 177.4(16) . . ?
Pd6 N12 H12A 105.4 . . ?
C76 N12 Pd6 107.6(9) . . ?
C76 N12 H12A 105.4 . . ?
C76 N12 C77 114.3(13) . . ?
C77 N12 Pd6 117.5(11) . . ?
C77 N12 H12A 105.4 . . ?
C13 C8 C7 118.2(16) . . ?
C9 C8 C7 123.7(13) . . ?
C9 C8 C13 118.1(13) . . ?
C2 C3 H3A 119.8 . . ?
C2 C3 C4 120.4(16) . . ?
C4 C3 H3A 119.8 . . ?
C48 C43 N7 117.7(11) . . ?
C48 C43 C44 120.8(11) . . ?
C44 C43 N7 121.5(10) . . ?
C12 C13 C8 121.5(16) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C44 C45 H45 120.7 . . ?
C44 C45 C46 118.7(14) . . ?
C46 C45 H45 120.7 . . ?
C43 C48 N8 119.8(12) . . ?
C43 C48 C47 119.4(12) . . ?
C47 C48 N8 120.5(11) . . ?
C1G C2G H2GA 109.5 . . ?
C1G C2G H2GB 109.5 . . ?
C1G C2G H2GC 109.5 . . ?
H2GA C2G H2GB 109.5 . . ?
H2GA C2G H2GC 109.5 . . ?
H2GB C2G H2GC 109.5 . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 C1 119.9(13) . . ?
C3 C2 H2A 120.0 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.5(11) . . ?
C45 C44 H44 120.2 . . ?
N1 C42 C39 110.5(10) . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C15 C20 N4 118.0(7) . . ?
C15 C20 C19 120.0 . . ?
C19 C20 N4 121.6(7) . . ?
C20 C15 N3 118.5(8) . . ?
C16 C15 N3 121.3(7) . . ?
C16 C15 C20 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C9 121.4(17) . . ?
C9 C10 H10 119.3 . . ?
C34 C33 H33 120.3 . . ?
C32 C33 C34 119.4(13) . . ?
C32 C33 H33 120.3 . . ?
C8 C9 C10 119.9(14) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.5(13) . . ?
C31 C32 H32 119.7 . . ?
C81 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C79 C80 C81 120.4(14) . . ?
C80 C81 C84 120.8(13) . . ?
C82 C81 C80 119.6(13) . . ?
C82 C81 C84 119.5(14) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(16) . . ?
C32 C31 H31 119.5 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.2(13) . . ?
C46 C47 H47 119.9 . . ?
N7 C84 H84A 108.9 . . ?
N7 C84 H84B 108.9 . . ?
C81 C84 N7 113.5(11) . . ?
C81 C84 H84A 108.9 . . ?
C81 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
N019 C28 C25 111.8(10) . . ?
N019 C28 H28A 109.3 . . ?
N019 C28 H28B 109.3 . . ?
C25 C28 H28A 109.3 . . ?
C25 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C6 C5 H5 124.8 . . ?
C6 C5 C4 110.4(12) . . ?
C4 C5 H5 124.8 . . ?
C81 C82 H82 120.5 . . ?
C81 C82 C83 119.0(14) . . ?
C83 C82 H82 120.5 . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.4(15) . . ?
C47 C46 H46 119.3 . . ?
C82 C83 H83 119.1 . . ?
C78 C83 C82 121.8(13) . . ?
C78 C83 H83 119.1 . . ?
C80 C79 H79 119.0 . . ?
C80 C79 C78 122.0(15) . . ?
C78 C79 H79 119.0 . . ?
Pd6 N11 H11 106.5 . . ?
C71 N11 Pd6 103.7(11) . . ?
C71 N11 H11 106.5 . . ?
C71 N11 C70 118.0(15) . . ?
C70 N11 Pd6 115.0(13) . . ?
C70 N11 H11 106.5 . . ?
C3 C4 C5 121.8(15) . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 H4A 119.1 . . ?
N12 C77 H77A 109.3 . . ?
N12 C77 H77B 109.3 . . ?
H77A C77 H77B 108.0 . . ?
C78 C77 N12 111.5(13) . . ?
C78 C77 H77A 109.3 . . ?
C78 C77 H77B 109.3 . . ?
C83 C78 C77 120.9(15) . . ?
C79 C78 C83 117.1(13) . . ?
C79 C78 C77 122.0(16) . . ?
N8 C49 H49A 109.1 . . ?
N8 C49 H49B 109.1 . . ?
N8 C49 C50 112.6(13) . . ?
H49A C49 H49B 107.8 . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C50 C55 H55 120.6 . . ?
C54 C55 H55 120.6 . . ?
C54 C55 C50 119(3) . . ?
C55 C50 C49 118(2) . . ?
C51 C50 C49 123(2) . . ?
C51 C50 C55 120(2) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121(2) . . ?
C52 C51 H51 119.4 . . ?
N11 C70 H70A 108.2 . . ?
N11 C70 H70B 108.2 . . ?
N11 C70 C67 116(2) . . ?
H70A C70 H70B 107.4 . . ?
C67 C70 H70A 108.2 . . ?
C67 C70 H70B 108.2 . . ?
C51 C52 H52 121.7 . . ?
C51 C52 C53 117(3) . . ?
C53 C52 H52 121.7 . . ?
H56A C56 H56B 108.0 . . ?
C53 C56 H56A 109.4 . . ?
C53 C56 H56B 109.4 . . ?
N9 C56 H56A 109.4 . . ?
N9 C56 H56B 109.4 . . ?
N9 C56 C53 111(2) . . ?
C52 C53 C56 117(3) . . ?
C54 C53 C52 123(3) . . ?
C54 C53 C56 119(3) . . ?
Pd5 N9 H9A 109.1 . . ?
C56 N9 Pd5 107.8(16) . . ?
C56 N9 H9A 109.1 . . ?
C57 N9 Pd5 111.3(14) . . ?
C57 N9 C56 110.6(19) . . ?
C57 N9 H9A 109.1 . . ?
C55 C54 C53 120(3) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C68 C67 C70 122(2) . . ?
C68 C67 C66 114(3) . . ?
C66 C67 C70 123(2) . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C64 120(3) . . ?
C64 C69 H69 119.9 . . ?
C67 C68 H68 117.1 . . ?
C69 C68 C67 126(3) . . ?
C69 C68 H68 117.1 . . ?
C62 C57 N9 113.6(16) . . ?
C62 C57 C58 120.0 . . ?
C58 C57 N9 126.4(16) . . ?
C57 C62 N10 115.9(16) . . ?
C61 C62 C57 120.0 . . ?
C61 C62 N10 123.1(16) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C67 C66 H66 118.8 . . ?
C65 C66 C67 122(3) . . ?
C65 C66 H66 118.8 . . ?
C66 C65 H65 116.7 . . ?
C66 C65 C64 127(3) . . ?
C64 C65 H65 116.7 . . ?
C69 C64 C63 123(3) . . ?
C65 C64 C69 110(3) . . ?
C65 C64 C63 125(3) . . ?
Pd5 N10 H10A 105.3 . . ?
C62 N10 Pd5 109.9(14) . . ?
C62 N10 H10A 105.3 . . ?
C63 N10 Pd5 120(2) . . ?
C63 N10 C62 110(2) . . ?
C63 N10 H10A 105.3 . . ?
C64 C63 H63A 108.1 . . ?
C64 C63 H63B 108.1 . . ?
N10 C63 C64 117(3) . . ?
N10 C63 H63A 108.1 . . ?
N10 C63 H63B 108.1 . . ?
H63A C63 H63B 107.3 . . ?
Cl1G C3G Cl2G 110.3(15) . . ?
Cl1G C3G Cl3G 114.0(15) . . ?
Cl1G C3G H3G 106.4 . . ?
Cl2G C3G H3G 106.4 . . ?
Cl3G C3G Cl2G 112.8(17) . . ?
Cl3G C3G H3G 106.4 . . ?
C4G Cl21 Cl8G 107.1(13) . . ?
C4G Cl6G Cl7G 109.3(13) . . ?
C5G Cl8G Cl21 92(2) . . ?
C5G Cl7G Cl6G 104(3) . . ?
Cl21 C4G Cl6G 117.7(16) . . ?
Cl21 C4G H4G 106.7 . . ?
Cl4G C4G Cl21 106.9(15) . . ?
Cl4G C4G Cl6G 111.7(16) . . ?
Cl4G C4G H4G 106.7 . . ?
Cl6G C4G H4G 106.7 . . ?
Cl8G C5G H5G 101.6 . . ?
Cl9G C5G Cl8G 112.9(19) . . ?
Cl9G C5G Cl7G 113(2) . . ?
Cl9G C5G H5G 101.6 . . ?
Cl7G C5G Cl8G 122(2) . . ?
Cl7G C5G H5G 101.6 . . ?
Cl17 C8G Cl18 112(2) . . ?
Cl17 C8G Cl19 121(2) . . ?
Cl17 C8G H8G 102.6 . . ?
Cl18 C8G Cl19 113(2) . . ?
Cl18 C8G H8G 102.6 . . ?
Cl19 C8G H8G 102.6 . . ?
Cl14 C6G Cl15 104.4(17) . . ?
Cl14 C6G Cl16 107.2(17) . . ?
Cl14 C6G H6G 112.5 . . ?
Cl15 C6G Cl16 107.2(17) . . ?
Cl15 C6G H6G 112.5 . . ?
Cl16 C6G H6G 112.5 . . ?
Cl13 C7G Cl1A 109.6(17) . . ?
Cl13 C7G Cl1B 104.2(16) . . ?
Cl13 C7G H7G 112.9 . . ?
Cl1A C7G H7G 112.9 . . ?
Cl1B C7G Cl1A 103.5(15) . . ?
Cl1B C7G H7G 112.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd3 N6 C35 C36 -168.1(10) . . . . ?
Pd3 N6 C34 C29 -20.8(13) . . . . ?
Pd3 N6 C34 C33 158.7(10) . . . . ?
Pd3 N019 C28 C25 -53.9(13) . . . . ?
Pd2 N4 C21 C22 -174.6(10) . . . . ?
Pd2 N4 C20 C15 -21.3(9) . . . . ?
Pd2 N4 C20 C19 166.0(6) . . . . ?
Pd2 N3 C14 C11 -49.9(15) . . . . ?
Pd2 N3 C15 C20 4.1(9) . . . . ?
Pd2 N3 C15 C16 -171.1(6) . . . . ?
Pd1 N1 C1 C6 6.1(14) . . . . ?
Pd1 N1 C1 C2 -166.1(10) . . . . ?
Pd1 N1 C42 C39 -55.2(15) . . . . ?
Pd1 N2 C7 C8 -164.7(11) . . . . ?
Pd4 N8 C48 C43 -7.5(19) . . . . ?
Pd4 N8 C48 C47 166.4(14) . . . . ?
Pd4 N8 C49 C50 47.2(18) . . . . ?
Pd4 N7 C43 C48 17.7(16) . . . . ?
Pd4 N7 C43 C44 -162.8(11) . . . . ?
Pd4 N7 C84 C81 173.1(10) . . . . ?
Pd6 N12 C77 C78 -65.7(18) . . . . ?
Pd6 N11 C70 C67 -63(2) . . . . ?
Pd5 N9 C57 C62 22(2) . . . . ?
Pd5 N9 C57 C58 -158.1(13) . . . . ?
Pd5 N10 C63 C64 41(4) . . . . ?
C6 N2 C7 C8 75.9(15) . . . . ?
C6 C1 C2 C3 2.3(19) . . . . ?
C6 C5 C4 C3 2.2(17) . . . . ?
N6 C34 C33 C32 176.3(11) . . . . ?
N4 C20 C15 N3 11.9(10) . . . . ?
N4 C20 C15 C16 -172.9(9) . . . . ?
N4 C20 C19 C18 172.6(10) . . . . ?
N1 C1 C2 C3 174.5(11) . . . . ?
N8 C48 C47 C46 -174.4(16) . . . . ?
N8 C49 C50 C55 -86.6(18) . . . . ?
N8 C49 C50 C51 93(2) . . . . ?
N2 C6 C1 N1 6.8(17) . . . . ?
N2 C6 C1 C2 179.2(10) . . . . ?
N2 C6 C5 C4 178.7(10) . . . . ?
N2 C7 C8 C13 85.7(16) . . . . ?
N2 C7 C8 C9 -94.5(16) . . . . ?
N7 C43 C48 N8 -7(2) . . . . ?
N7 C43 C48 C47 179.0(15) . . . . ?
N7 C43 C44 C45 -179.5(13) . . . . ?
C39 C40 C41 C36 2.3(18) . . . . ?
C71 C76 C75 C74 0.0 . . . . ?
C71 C76 N12 Pd6 16.3(11) . . . . ?
C71 C76 N12 C77 -116.2(12) . . . . ?
C71 N11 C70 C67 174.0(17) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C76 C71 N11 Pd6 -19.9(13) . . . . ?
C76 C71 N11 C70 108.6(16) . . . . ?
C76 C75 C74 C73 0.0 . . . . ?
C76 N12 C77 C78 61.9(19) . . . . ?
C75 C76 N12 Pd6 -166.4(6) . . . . ?
C75 C76 N12 C77 61.1(15) . . . . ?
C75 C74 C73 C72 0.0 . . . . ?
C74 C73 C72 C71 0.0 . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C72 C71 C76 N12 177.4(11) . . . . ?
C72 C71 N11 Pd6 165.5(6) . . . . ?
C72 C71 N11 C70 -66.0(17) . . . . ?
C26 C25 C28 N019 97.8(14) . . . . ?
C37 C36 C35 N6 -91.3(13) . . . . ?
C37 C36 C41 C40 -2.0(18) . . . . ?
C11 C12 C13 C8 2(2) . . . . ?
C11 C10 C9 C8 1(2) . . . . ?
N3 C15 C16 C17 175.1(10) . . . . ?
C29 N019 C28 C25 71.0(16) . . . . ?
C29 C34 C33 C32 -4.1(18) . . . . ?
C29 C30 C31 C32 -4(2) . . . . ?
C1 C6 N2 Pd1 -15.9(13) . . . . ?
C1 C6 N2 C7 103.3(13) . . . . ?
C1 C6 C5 C4 -2.6(19) . . . . ?
C1 N1 C42 C39 75.4(15) . . . . ?
C36 C37 C38 C39 0.4(18) . . . . ?
C35 N6 C34 C29 103.7(12) . . . . ?
C35 N6 C34 C33 -76.7(13) . . . . ?
C35 C36 C41 C40 -176.5(11) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C23 C22 C27 C26 -2(2) . . . . ?
C23 C22 C21 N4 -98.4(15) . . . . ?
C23 C24 C25 C26 -2.5(19) . . . . ?
C23 C24 C25 C28 177.4(12) . . . . ?
C38 C39 C40 C41 -1.1(18) . . . . ?
C38 C39 C42 N1 -77.6(17) . . . . ?
C38 C37 C36 C35 175.2(10) . . . . ?
C38 C37 C36 C41 0.7(16) . . . . ?
C40 C39 C38 C37 -0.2(18) . . . . ?
C40 C39 C42 N1 100.3(14) . . . . ?
C24 C25 C28 N019 -82.0(16) . . . . ?
N019 C29 C34 N6 9.2(16) . . . . ?
N019 C29 C34 C33 -170.4(11) . . . . ?
N019 C29 C30 C31 174.2(12) . . . . ?
C25 C26 C27 C22 0(2) . . . . ?
C27 C26 C25 C24 2.2(18) . . . . ?
C27 C26 C25 C28 -177.7(11) . . . . ?
C27 C22 C23 C24 1(2) . . . . ?
C27 C22 C21 N4 75.7(18) . . . . ?
C14 C11 C12 C13 -178.8(12) . . . . ?
C14 C11 C10 C9 177.2(13) . . . . ?
C14 N3 C15 C20 -125.4(10) . . . . ?
C14 N3 C15 C16 59.5(12) . . . . ?
C34 N6 C35 C36 70.2(14) . . . . ?
C34 C29 N019 Pd3 7.5(12) . . . . ?
C34 C29 N019 C28 -122.5(12) . . . . ?
C34 C29 C30 C31 0(2) . . . . ?
C34 C33 C32 C31 0(2) . . . . ?
C41 C36 C35 N6 83.2(16) . . . . ?
C30 C29 N019 Pd3 -167.4(10) . . . . ?
C30 C29 N019 C28 62.6(15) . . . . ?
C30 C29 C34 N6 -176.0(11) . . . . ?
C30 C29 C34 C33 4.4(18) . . . . ?
C21 N4 C20 C15 102.9(10) . . . . ?
C21 N4 C20 C19 -69.8(11) . . . . ?
C21 C22 C23 C24 175.5(12) . . . . ?
C21 C22 C27 C26 -175.9(12) . . . . ?
C12 C11 C14 N3 90.8(15) . . . . ?
C12 C11 C10 C9 0(2) . . . . ?
C7 C8 C13 C12 179.2(12) . . . . ?
C7 C8 C9 C10 179.3(13) . . . . ?
N12 C76 C75 C74 -177.2(13) . . . . ?
N12 C77 C78 C83 -86.4(19) . . . . ?
N12 C77 C78 C79 94.4(19) . . . . ?
C43 N7 C84 C81 -66.5(14) . . . . ?
C43 C48 C47 C46 -1(3) . . . . ?
C13 C8 C9 C10 -1(2) . . . . ?
C48 N8 C49 C50 -76(2) . . . . ?
C48 C43 C44 C45 0(2) . . . . ?
C48 C47 C46 C45 2(3) . . . . ?
C2 C3 C4 C5 0.1(19) . . . . ?
C44 C43 C48 N8 173.4(14) . . . . ?
C44 C43 C48 C47 -1(2) . . . . ?
C44 C45 C46 C47 -3(3) . . . . ?
C42 N1 C1 C6 -127.8(12) . . . . ?
C42 N1 C1 C2 60.0(14) . . . . ?
C42 C39 C38 C37 177.7(11) . . . . ?
C42 C39 C40 C41 -179.1(11) . . . . ?
C20 N4 C21 C22 62.6(15) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C15 N3 C14 C11 75.0(15) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C19 C20 C15 N3 -175.2(10) . . . . ?
C19 C20 C15 C16 0.0 . . . . ?
C10 C11 C14 N3 -86.4(17) . . . . ?
C10 C11 C12 C13 -2(2) . . . . ?
C33 C32 C31 C30 4(2) . . . . ?
C9 C8 C13 C12 -1(2) . . . . ?
C80 C81 C84 N7 103.7(16) . . . . ?
C80 C81 C82 C83 0(2) . . . . ?
C80 C79 C78 C83 0(2) . . . . ?
C80 C79 C78 C77 178.7(15) . . . . ?
C81 C80 C79 C78 0(2) . . . . ?
C81 C82 C83 C78 -1(2) . . . . ?
C84 N7 C43 C48 -104.5(15) . . . . ?
C84 N7 C43 C44 75.0(16) . . . . ?
C84 C81 C82 C83 179.3(14) . . . . ?
C5 C6 N2 Pd1 163.0(9) . . . . ?
C5 C6 N2 C7 -77.8(13) . . . . ?
C5 C6 C1 N1 -171.9(12) . . . . ?
C5 C6 C1 C2 0(2) . . . . ?
C82 C81 C84 N7 -75.1(17) . . . . ?
C82 C83 C78 C79 1(2) . . . . ?
C82 C83 C78 C77 -178.5(15) . . . . ?
C46 C45 C44 C43 2(2) . . . . ?
C79 C80 C81 C84 -179.1(14) . . . . ?
C79 C80 C81 C82 0(2) . . . . ?
N11 C71 C76 C75 -174.4(12) . . . . ?
N11 C71 C76 N12 3.0(14) . . . . ?
N11 C71 C72 C73 174.8(11) . . . . ?
N11 C70 C67 C68 -75(4) . . . . ?
N11 C70 C67 C66 98(3) . . . . ?
C4 C3 C2 C1 -2.5(19) . . . . ?
C49 N8 C48 C43 119.5(17) . . . . ?
C49 N8 C48 C47 -67(2) . . . . ?
C49 C50 C51 C52 178.8(15) . . . . ?
C55 C50 C51 C52 -2(3) . . . . ?
C50 C55 C54 C53 -3(3) . . . . ?
C50 C51 C52 C53 4(3) . . . . ?
C51 C52 C53 C56 -178.7(18) . . . . ?
C51 C52 C53 C54 -5(3) . . . . ?
C70 C67 C68 C69 179(4) . . . . ?
C70 C67 C66 C65 -180(3) . . . . ?
C52 C53 C54 C55 5(4) . . . . ?
C56 C53 C54 C55 179(2) . . . . ?
C56 N9 C57 C62 -98(2) . . . . ?
C56 N9 C57 C58 82(3) . . . . ?
C53 C56 N9 Pd5 -179(2) . . . . ?
C53 C56 N9 C57 -57(3) . . . . ?
N9 C56 C53 C52 93(3) . . . . ?
N9 C56 C53 C54 -80(3) . . . . ?
N9 C57 C62 C61 -179.8(19) . . . . ?
N9 C57 C62 N10 -11(2) . . . . ?
N9 C57 C58 C59 180(2) . . . . ?
C54 C55 C50 C49 -179.0(17) . . . . ?
C54 C55 C50 C51 2(3) . . . . ?
C67 C66 C65 C64 8(7) . . . . ?
C69 C64 C63 N10 -77(5) . . . . ?
C68 C67 C66 C65 -6(5) . . . . ?
C68 C69 C64 C65 6(6) . . . . ?
C68 C69 C64 C63 169(4) . . . . ?
C57 C62 C61 C60 0.0 . . . . ?
C57 C62 N10 Pd5 -5(2) . . . . ?
C57 C62 N10 C63 128.9(19) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C62 N10 C63 C64 -88(3) . . . . ?
C61 C62 N10 Pd5 163.7(12) . . . . ?
C61 C62 N10 C63 -62(2) . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C58 C57 C62 N10 169(2) . . . . ?
C66 C67 C68 C69 6(6) . . . . ?
C66 C65 C64 C69 -7(7) . . . . ?
C66 C65 C64 C63 -170(4) . . . . ?
C65 C64 C63 N10 84(5) . . . . ?
C64 C69 C68 C67 -6(7) . . . . ?
N10 C62 C61 C60 -168(2) . . . . ?
Cl21 Cl8G C5G Cl9G -85(3) . . . . ?
Cl21 Cl8G C5G Cl7G 55(4) . . . . ?
Cl6G Cl7G C5G Cl8G -86(4) . . . . ?
Cl6G Cl7G C5G Cl9G 54(3) . . . . ?
Cl8G Cl21 C4G Cl4G 167.2(14) . . . . ?
Cl8G Cl21 C4G Cl6G -66(2) . . . . ?
Cl7G Cl6G C4G Cl21 41(3) . . . . ?
Cl7G Cl6G C4G Cl4G 165.4(16) . . . . ?
C4G Cl6G Cl7G C5G 26(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_2NBSA@MMF-CHCl3
_database_code_depnum_ccdc_archive 'CCDC 2133388'
loop_
_audit_author_name
_audit_author_address
'Wei He'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_audit_creation_date             2021-10-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C42 H42 Cl6 N6 Pd3), C2 H3 N, O'
_chemical_formula_sum            'C86 H87 Cl12 N13 O Pd6'
_chemical_formula_weight         2382.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cl Pd O S'
_chemical_oxdiff_usercomment     97-4-3
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'
Cl Cl 0.3639 0.7018 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.60170(10)
_cell_length_b                   52.3627(4)
_cell_length_c                   14.33970(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.6000(10)
_cell_angle_gamma                90
_cell_volume                     14717.43(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    81574
_cell_measurement_temperature    93
_cell_measurement_theta_max      72.9860
_cell_measurement_theta_min      2.3020
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    8.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4728
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       65
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            173429
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.537
_diffrn_reflns_theta_min         2.254
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -49.00   0.50    0.93    --    0.00 -82.00  60.00   78
  2  ω      1.00  89.00   0.50    0.93    --    0.00  38.00 -90.00  176
  3  ω    -22.00  27.00   0.50    0.93    --    0.00 -82.00  60.00   98
  4  ω     -8.00  53.00   0.50    0.93    --    0.00  19.00-180.00  122
  5  ω    -68.00  -4.00   0.50    0.93    --    0.00 -57.00-120.00  128
  6  ω      6.00  63.00   0.50    3.73    --   92.10 -15.00 -90.00  114
  7  ω    101.00 164.00   0.50    3.73    --   92.10  61.00 -30.00  126
  8  ω      3.00 103.00   0.50    3.73    --   92.10 -30.00-120.00  200
  9  ω     63.00 176.00   0.50    3.73    --   92.10  82.00 -90.00  226
 10  ω     25.00  96.00   0.50    3.73    --   92.10 -82.00  30.00  142
 11  ω     23.00 121.00   0.50    3.73    --   92.10 -82.00-120.00  196
 12  ω     85.00 170.00   0.50    3.73    --   92.10  15.00  90.00  170
 13  ω     65.00 102.00   0.50    3.73    --   92.10  77.00 -60.00   74
 14  ω    104.00 129.00   0.50    3.73    --   92.10  77.00 -60.00   50
 15  ω     68.00 109.00   0.50    3.73    --   92.10 -61.00-120.00   82
 16  ω     65.00  99.00   0.50    3.73    --   92.10  82.00 -60.00   68
 17  ω      3.00 108.00   0.50    3.73    --   92.10 -77.00-180.00  210
 18  ω     64.00 123.00   0.50    3.73    --   92.10  82.00  30.00  118
 19  ω      3.00  60.00   0.50    3.73    --   92.10 -15.00-180.00  114
 20  ω     84.00 109.00   0.50    3.73    --   92.10 -82.00 -60.00   50
 21  ω     31.00  60.00   0.50    3.73    --   92.10 -61.00-120.00   58
 22  ω     66.00 115.00   0.50    3.73    --   92.10  77.00 -30.00   98
 23  ω      7.00 101.00   0.50    3.73    --   92.10 -82.00-150.00  188
 24  ω     87.00 113.00   0.50    3.73    --   92.10  82.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0377948000
_diffrn_orient_matrix_UB_12      -0.0257708000
_diffrn_orient_matrix_UB_13      0.0028971000
_diffrn_orient_matrix_UB_21      0.0656605000
_diffrn_orient_matrix_UB_22      -0.0138079000
_diffrn_orient_matrix_UB_23      -0.0298839000
_diffrn_orient_matrix_UB_31      0.0209250000
_diffrn_orient_matrix_UB_32      -0.0032785000
_diffrn_orient_matrix_UB_33      0.1031646000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22853
_reflns_number_total             28355
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.228
_refine_diff_density_min         -2.216
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       0.00041(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.546
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         28355
_refine_ls_number_restraints     357
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.1080
_refine_ls_restrained_S_all      1.556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3449
_refine_ls_wR_factor_ref         0.3596
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C67-C70
 1.45 with sigma of 0.02
 C62-Pd5
 2.8 with sigma of 0.02
 Pd5-C57
 2.8 with sigma of 0.02
 C56-C53
 1.4 with sigma of 0.02
 Pd6-C76
 2.8 with sigma of 0.02
 N10-C62
 1.5 with sigma of 0.02
 Pd6-C71
 2.8 with sigma of 0.02
 C62-C57
 1.4 with sigma of 0.02
 C62-C63
 2.7 with sigma of 0.02
 N9-C57
 1.5 with sigma of 0.02
 C64-C63
 1.45 with sigma of 0.02
 N9-C56
 1.45 with sigma of 0.02
 C63-N10
 1.45 with sigma of 0.02
 C71-N11
 1.5 with sigma of 0.02
 C63-C64
 1.4 with sigma of 0.02
 N10-C63
 1.5 with sigma of 0.02
 C62-N10
 1.5 with sigma of 0.02
 C65-C63 \\sim C63-C69
 with sigma of 0.02
3. Restrained planarity
 C70, C67, C68, C66, C65, C69, C64, C63
 with sigma of 0.1
4. Rigid bond restraints
 C70, C67, C66, C68, C69, C65, C64, C63, N10, N11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C56, C53, C54, C55, C50, C49, C51, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Pd3, Cl6, Cl5, Pd1, Cl2, Cl1, Cl4, Cl3, Pd2, Cl7, Pd4, Cl8, Pd6, Cl11, Cl12,
 Pd5, Cl9, Cl10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N10 \\sim C63 \\sim C62 \\sim Pd5: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C71 \\sim C72 \\sim C73 \\sim C76: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C56 \\sim N9: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
N9 \\sim C57: within 2A with sigma of 0.0001 and sigma for terminal atoms of
0.0002 within 2A
C65 \\sim C64 \\sim C69 \\sim C68 \\sim C66 \\sim C67 \\sim C70 \\sim C63:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C59) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N9) \\sim Ueq, Uanis(N10) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C65)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1G) \\sim Ueq, Uanis(O2G) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 C62, C57, C58, C59, C60, C61
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C65, C64, C63, C69, C68, C67, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N11, N12, C76, C71
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Fixed Sof: O1G(0.5) O2G(0.5)
8.a Ternary CH refined with riding coordinates:
 N4(H4), N5(H5), N2(H2), N6(H6), N3(H3), N8(H8), N7(H7), N1(H1), N12(H12A),
 N11(H11), N10(H10A), N9(H9A)
8.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C7(H7A,H7B), C35(H35A,H35B), C42(H42A,H42B), C28(H28A,H28B),
 C14(H14A,H14B), C49(H49A,H49B), C84(H84A,H84B), C77(H77A,H77B), C70(H70A,H70B),
  C56(H56A,H56B), C63(H63A,H63B)
8.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C13(H13), C24(H24), C27(H27), C10(H10), C16(H16), C9(H9),
 C37(H37), C38(H38), C41(H41), C12(H12), C40(H40), C44(H44), C19(H19), C17(H17),
  C18(H18), C2(H2A), C80(H80), C79(H79), C30(H30), C82(H82), C45(H45), C47(H47),
  C33(H33), C31(H31), C83(H83), C46(H46), C3(H3A), C72(H72), C73(H73), C74(H74),
  C75(H75), C5(H5A), C4(H4A), C32(H32), C55(H55), C51(H51), C54(H54), C52(H52),
 C66(H66), C68(H68), C69(H69), C65(H65), C60(H60), C59(H59), C58(H58), C61(H61)
8.d Fitted hexagon refined as free rotating group:
 C76(C71,C72,C73,C74,C75), C66(C67,C68,C69,C64,C65), C60(C59,C58,C57,C62,C61)
8.e Idealised Me refined with riding coordinates:
 C102(H10B,H10C,H10D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pd2 Pd 0.58136(2) 0.48858(2) 0.51065(3) 0.03836(18) Uani 1 1 d . U . . .
Pd1 Pd 1.03146(3) 0.48631(2) 0.32630(4) 0.0474(2) Uani 1 1 d . U . . .
Pd3 Pd 0.71134(3) 0.52196(2) -0.09817(4) 0.0495(2) Uani 1 1 d . U . . .
Pd4 Pd 0.43266(4) 0.42358(2) 0.78373(4) 0.0565(2) Uani 1 1 d . U . . .
Pd6 Pd 0.20150(6) 0.33687(2) 0.27025(11) 0.1200(5) Uani 1 1 d D U . . .
Cl3 Cl 0.57871(9) 0.49283(4) 0.67080(11) 0.0465(4) Uani 1 1 d . U . . .
Cl4 Cl 0.57951(9) 0.53222(3) 0.48417(11) 0.0437(4) Uani 1 1 d . U . . .
Cl2 Cl 1.00380(11) 0.52519(4) 0.39046(14) 0.0574(5) Uani 1 1 d . U . . .
Cl1 Cl 1.12536(10) 0.50260(5) 0.25128(14) 0.0564(5) Uani 1 1 d . U . . .
Cl5 Cl 0.62664(11) 0.55058(5) -0.13254(16) 0.0640(5) Uani 1 1 d . U . . .
Cl7 Cl 0.52799(12) 0.41657(5) 0.69578(15) 0.0635(6) Uani 1 1 d . U . . .
Cl6 Cl 0.78927(11) 0.55373(5) -0.06577(14) 0.0625(5) Uani 1 1 d . U . . .
Cl8 Cl 0.49328(15) 0.42560(6) 0.92202(16) 0.0772(7) Uani 1 1 d . U . . .
Cl12 Cl 0.0913(2) 0.34894(9) 0.2388(6) 0.174(3) Uani 1 1 d . U . . .
N4 N 0.5714(3) 0.48160(12) 0.3718(4) 0.0413(13) Uani 1 1 d . . . . .
H4 H 0.532737 0.492174 0.347153 0.050 Uiso 1 1 calc R U . . .
C34 C 0.7568(3) 0.46900(14) -0.1101(4) 0.0358(15) Uani 1 1 d . . . . .
Cl11 Cl 0.1665(3) 0.29682(8) 0.3056(7) 0.212(4) Uani 1 1 d . U . . .
N5 N 0.6522(3) 0.49117(14) -0.1337(4) 0.0493(16) Uani 1 1 d . . . . .
H5 H 0.637689 0.494119 -0.199863 0.059 Uiso 1 1 calc R U . . .
N2 N 0.9508(3) 0.46962(14) 0.3922(5) 0.0508(15) Uani 1 1 d . . . . .
H2 H 0.952347 0.475135 0.458992 0.061 Uiso 1 1 calc R U . . .
N6 N 0.7817(4) 0.49451(15) -0.0655(4) 0.0536(17) Uani 1 1 d . . . . .
H6 H 0.826420 0.499319 -0.093435 0.064 Uiso 1 1 calc R U . . .
N3 N 0.5879(3) 0.44956(12) 0.5232(4) 0.0416(13) Uani 1 1 d . . . . .
H3 H 0.553148 0.444554 0.570379 0.050 Uiso 1 1 calc R U . . .
N8 N 0.3415(4) 0.42906(17) 0.8518(5) 0.063(2) Uani 1 1 d . . . . .
H8 H 0.347710 0.444051 0.894249 0.076 Uiso 1 1 calc R U . . .
C6 C 0.9659(4) 0.44159(15) 0.3896(5) 0.0435(16) Uani 1 1 d . . . . .
N7 N 0.3738(4) 0.42364(13) 0.6663(5) 0.0514(16) Uani 1 1 d . . . . .
H7 H 0.395570 0.435225 0.619799 0.062 Uiso 1 1 calc R U . . .
C8 C 0.8242(4) 0.46903(17) 0.4040(5) 0.0499(18) Uani 1 1 d . . . . .
C23 C 0.6405(4) 0.46680(16) 0.1649(5) 0.0453(17) Uani 1 1 d . . . . .
H23 H 0.661013 0.452386 0.193931 0.054 Uiso 1 1 calc R U . . .
C22 C 0.6256(4) 0.48810(15) 0.2159(5) 0.0437(16) Uani 1 1 d . . . . .
N1 N 1.0488(3) 0.45069(15) 0.2755(5) 0.0526(16) Uani 1 1 d . . . . .
H1 H 1.097379 0.446534 0.290991 0.063 Uiso 1 1 calc R U . . .
C26 C 0.5856(4) 0.50932(18) 0.0755(6) 0.0513(19) Uani 1 1 d . . . . .
H26 H 0.568455 0.524236 0.045659 0.062 Uiso 1 1 calc R U . . .
C15 C 0.5648(3) 0.43827(15) 0.4335(5) 0.0440(16) Uani 1 1 d . . . . .
C20 C 0.5532(4) 0.45494(16) 0.3610(5) 0.0461(17) Uani 1 1 d . . . . .
C25 C 0.5990(4) 0.48792(17) 0.0230(5) 0.0475(18) Uani 1 1 d . . . . .
C13 C 0.7852(4) 0.44800(17) 0.3696(6) 0.0512(18) Uani 1 1 d . . . . .
H13 H 0.796213 0.440610 0.311179 0.061 Uiso 1 1 calc R U . . .
C21 C 0.6359(4) 0.48893(16) 0.3188(5) 0.0454(17) Uani 1 1 d . . . . .
H21A H 0.649973 0.506384 0.337335 0.054 Uiso 1 1 calc R U . . .
H21B H 0.673215 0.477086 0.336479 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6247(4) 0.46647(18) 0.0673(5) 0.0507(19) Uani 1 1 d . . . . .
H24 H 0.632071 0.451318 0.032367 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7140(4) 0.44908(15) 0.5044(5) 0.0447(16) Uani 1 1 d . . . . .
C27 C 0.5967(4) 0.50948(16) 0.1706(5) 0.0474(17) Uani 1 1 d . . . . .
H27 H 0.584852 0.524135 0.205971 0.057 Uiso 1 1 calc R U . . .
C10 C 0.7523(4) 0.46951(17) 0.5399(5) 0.0503(18) Uani 1 1 d . . . . .
H10 H 0.741310 0.476719 0.598683 0.060 Uiso 1 1 calc R U . . .
C39 C 0.9751(4) 0.45911(17) 0.1360(5) 0.0514(18) Uani 1 1 d . . . . .
C36 C 0.8527(4) 0.4818(2) 0.0744(5) 0.055(2) Uani 1 1 d . . . . .
C7 C 0.8846(4) 0.47853(18) 0.3513(6) 0.0509(19) Uani 1 1 d . . . . .
H7A H 0.881103 0.472610 0.285903 0.061 Uiso 1 1 calc R U . . .
H7B H 0.883995 0.497439 0.350844 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5503(4) 0.41303(19) 0.4258(6) 0.058(2) Uani 1 1 d . . . . .
H16 H 0.559750 0.401774 0.476233 0.070 Uiso 1 1 calc R U . . .
C43 C 0.3055(4) 0.43434(16) 0.6896(6) 0.054(2) Uani 1 1 d . . . . .
C29 C 0.6930(4) 0.46872(19) -0.1350(5) 0.054(2) Uani 1 1 d . . . . .
N100 N 1.1660(4) 0.44633(17) 0.4045(6) 0.066(2) Uani 1 1 d . . . . .
C9 C 0.8055(5) 0.47908(17) 0.4900(6) 0.0542(19) Uani 1 1 d . . . . .
H9 H 0.830673 0.493073 0.514778 0.065 Uiso 1 1 calc R U . . .
C101 C 1.2161(5) 0.45615(17) 0.3768(5) 0.054(2) Uani 1 1 d . . . . .
C37 C 0.9143(4) 0.49574(19) 0.0770(5) 0.054(2) Uani 1 1 d . . . . .
H37 H 0.914703 0.513009 0.056698 0.065 Uiso 1 1 calc R U . . .
C48 C 0.2905(5) 0.43610(18) 0.7824(6) 0.062(2) Uani 1 1 d . . . . .
C38 C 0.9731(5) 0.4847(2) 0.1084(6) 0.060(2) Uani 1 1 d . . . . .
H38 H 1.013668 0.494644 0.111608 0.072 Uiso 1 1 calc R U . . .
C41 C 0.8546(4) 0.4558(2) 0.1045(6) 0.058(2) Uani 1 1 d . . . . .
H41 H 0.813928 0.445957 0.104608 0.069 Uiso 1 1 calc R U . . .
C12 C 0.7331(4) 0.43848(17) 0.4189(5) 0.0499(18) Uani 1 1 d . . . . .
H12 H 0.708638 0.424197 0.395148 0.060 Uiso 1 1 calc R U . . .
C35 C 0.7893(4) 0.4944(2) 0.0413(5) 0.056(2) Uani 1 1 d . . . . .
H35A H 0.788986 0.512248 0.064155 0.067 Uiso 1 1 calc R U . . .
H35B H 0.749597 0.485531 0.068488 0.067 Uiso 1 1 calc R U . . .
C81 C 0.3294(4) 0.39599(15) 0.5351(6) 0.0515(19) Uani 1 1 d . . . . .
C40 C 0.9161(5) 0.4448(2) 0.1337(6) 0.065(2) Uani 1 1 d . . . . .
H40 H 0.917339 0.427387 0.151992 0.078 Uiso 1 1 calc R U . . .
C42 C 1.0409(4) 0.4475(2) 0.1703(6) 0.064(2) Uani 1 1 d . . . . .
H42A H 1.079717 0.455832 0.138830 0.076 Uiso 1 1 calc R U . . .
H42B H 1.041708 0.429102 0.154423 0.076 Uiso 1 1 calc R U . . .
N12 N 0.2351(5) 0.3700(2) 0.2153(8) 0.091(3) Uani 1 1 d . . . . .
H12A H 0.210025 0.371955 0.154630 0.109 Uiso 1 1 calc R U . . .
C44 C 0.2614(5) 0.44328(18) 0.6210(6) 0.058(2) Uani 1 1 d . . . . .
H44 H 0.272269 0.441783 0.556844 0.070 Uiso 1 1 calc R U . . .
C19 C 0.5205(4) 0.44596(17) 0.2799(5) 0.0522(19) Uani 1 1 d . . . . .
H19 H 0.508001 0.457487 0.231519 0.063 Uiso 1 1 calc R U . . .
C17 C 0.5212(5) 0.40366(19) 0.3431(7) 0.062(2) Uani 1 1 d . . . . .
H17 H 0.511662 0.385954 0.336611 0.075 Uiso 1 1 calc R U . . .
C18 C 0.5066(4) 0.4202(2) 0.2711(7) 0.062(2) Uani 1 1 d . . . . .
H18 H 0.486818 0.413910 0.214961 0.074 Uiso 1 1 calc R U . . .
C2 C 1.0142(5) 0.4061(2) 0.3184(9) 0.076(3) Uani 1 1 d . . . . .
H2A H 1.045390 0.399509 0.274261 0.091 Uiso 1 1 calc R U . . .
C80 C 0.3611(5) 0.40447(17) 0.4499(6) 0.057(2) Uani 1 1 d . . . . .
H80 H 0.406828 0.410516 0.452110 0.068 Uiso 1 1 calc R U . . .
C79 C 0.3270(5) 0.40399(16) 0.3666(6) 0.057(2) Uani 1 1 d . . . . .
H79 H 0.348488 0.410020 0.311722 0.068 Uiso 1 1 calc R U . . .
C28 C 0.5861(4) 0.48781(19) -0.0791(6) 0.054(2) Uani 1 1 d . . . . .
H28A H 0.554218 0.501803 -0.095455 0.065 Uiso 1 1 calc R U . . .
H28B H 0.564369 0.471462 -0.097244 0.065 Uiso 1 1 calc R U . . .
C102 C 1.2760(4) 0.46805(18) 0.3464(6) 0.0537(19) Uani 1 1 d . . . . .
H10B H 1.264231 0.482059 0.303870 0.081 Uiso 1 1 calc R U . . .
H10C H 1.304373 0.455568 0.313774 0.081 Uiso 1 1 calc R U . . .
H10D H 1.301248 0.474821 0.400297 0.081 Uiso 1 1 calc R U . . .
C30 C 0.6680(5) 0.4458(2) -0.1738(6) 0.063(2) Uani 1 1 d . . . . .
H30 H 0.622371 0.444767 -0.196657 0.076 Uiso 1 1 calc R U . . .
C14 C 0.6543(4) 0.43908(16) 0.5577(5) 0.0475(18) Uani 1 1 d . . . . .
H14A H 0.653364 0.420224 0.552770 0.057 Uiso 1 1 calc R U . . .
H14B H 0.660270 0.443530 0.624414 0.057 Uiso 1 1 calc R U . . .
C82 C 0.2640(5) 0.38687(17) 0.5281(6) 0.059(2) Uani 1 1 d . . . . .
H82 H 0.242438 0.380864 0.582893 0.071 Uiso 1 1 calc R U . . .
C49 C 0.3204(6) 0.4062(2) 0.9126(6) 0.073(2) Uani 1 1 d . U . . .
H49A H 0.348627 0.406041 0.970247 0.088 Uiso 1 1 calc R U . . .
H49B H 0.272122 0.408259 0.930827 0.088 Uiso 1 1 calc R U . . .
C78 C 0.2601(6) 0.39456(18) 0.3622(7) 0.068(2) Uani 1 1 d . . . . .
C1 C 1.0065(5) 0.43184(18) 0.3261(7) 0.059(2) Uani 1 1 d . . . . .
C45 C 0.2005(5) 0.45455(18) 0.6491(7) 0.063(2) Uani 1 1 d . . . . .
H45 H 0.171092 0.462080 0.603748 0.076 Uiso 1 1 calc R U . . .
C47 C 0.2271(6) 0.4458(2) 0.8089(7) 0.075(3) Uani 1 1 d . . . . .
H47 H 0.214458 0.446275 0.872611 0.090 Uiso 1 1 calc R U . . .
C84 C 0.3682(5) 0.39739(17) 0.6236(6) 0.058(2) Uani 1 1 d . . . . .
H84A H 0.414872 0.390854 0.612625 0.069 Uiso 1 1 calc R U . . .
H84B H 0.346441 0.385879 0.669224 0.069 Uiso 1 1 calc R U . . .
C33 C 0.8035(5) 0.4493(2) -0.1115(8) 0.070(3) Uani 1 1 d . . . . .
H33 H 0.849681 0.451056 -0.091835 0.084 Uiso 1 1 calc R U . . .
C31 C 0.7089(5) 0.4257(2) -0.1781(6) 0.066(3) Uani 1 1 d . . . . .
H31 H 0.691413 0.410369 -0.204851 0.079 Uiso 1 1 calc R U . . .
C83 C 0.2272(6) 0.38603(17) 0.4427(9) 0.073(3) Uani 1 1 d . . . . .
H83 H 0.181640 0.379871 0.440105 0.088 Uiso 1 1 calc R U . . .
C77 C 0.2209(7) 0.3939(2) 0.2695(8) 0.081(3) Uani 1 1 d . . . . .
H77A H 0.171404 0.395020 0.281687 0.097 Uiso 1 1 calc R U . . .
H77B H 0.233892 0.408905 0.231621 0.097 Uiso 1 1 calc R U . . .
C50 C 0.3284(7) 0.3825(2) 0.8644(8) 0.084(2) Uani 1 1 d . U . . .
C46 C 0.1829(6) 0.4549(2) 0.7394(7) 0.071(3) Uani 1 1 d . . . . .
H46 H 0.139545 0.461446 0.756309 0.085 Uiso 1 1 calc R U . . .
C3 C 0.9775(6) 0.3893(2) 0.3734(11) 0.092(4) Uani 1 1 d . . . . .
H3A H 0.981652 0.371316 0.365432 0.110 Uiso 1 1 calc R U . . .
C76 C 0.3038(3) 0.36714(14) 0.1920(5) 0.0805(15) Uani 1 1 d DG U . . .
C71 C 0.3368(4) 0.34609(12) 0.2306(5) 0.0800(15) Uani 1 1 d DG U . . .
C72 C 0.4056(4) 0.34200(13) 0.2136(5) 0.0814(15) Uani 1 1 d G U . . .
H72 H 0.428105 0.327612 0.240015 0.098 Uiso 1 1 calc R U . . .
C73 C 0.4415(3) 0.35898(16) 0.1580(5) 0.0819(15) Uani 1 1 d G U . . .
H73 H 0.488517 0.356193 0.146448 0.098 Uiso 1 1 calc R U . . .
C74 C 0.4085(4) 0.38004(15) 0.1194(5) 0.097(4) Uani 1 1 d G . . . .
H74 H 0.433057 0.391645 0.081445 0.116 Uiso 1 1 calc R U . . .
C75 C 0.3397(4) 0.38412(13) 0.1364(5) 0.103(5) Uani 1 1 d G . . . .
H75 H 0.317183 0.398516 0.110008 0.123 Uiso 1 1 calc R U . . .
C5 C 0.9248(5) 0.4256(2) 0.4499(8) 0.070(3) Uani 1 1 d . . . . .
H5A H 0.893274 0.432536 0.493001 0.084 Uiso 1 1 calc R U . . .
C4 C 0.9351(6) 0.3994(2) 0.4397(10) 0.089(4) Uani 1 1 d . . . . .
H4A H 0.911861 0.388038 0.480154 0.107 Uiso 1 1 calc R U . . .
C32 C 0.7748(7) 0.4257(2) -0.1461(8) 0.082(3) Uani 1 1 d . . . . .
H32 H 0.801168 0.410497 -0.146562 0.098 Uiso 1 1 calc R U . . .
N11 N 0.3028(6) 0.3285(2) 0.2952(9) 0.110(3) Uani 1 1 d D U . . .
H11 H 0.311080 0.310734 0.272415 0.132 Uiso 1 1 calc R U . . .
C55 C 0.2736(9) 0.3718(3) 0.8181(9) 0.105(2) Uani 1 1 d . U . . .
H55 H 0.230542 0.380085 0.819314 0.126 Uiso 1 1 calc R U . . .
C51 C 0.3926(8) 0.3694(3) 0.8687(9) 0.101(2) Uani 1 1 d . U . . .
H51 H 0.430050 0.376718 0.901858 0.122 Uiso 1 1 calc R U . . .
C53 C 0.3417(10) 0.3351(3) 0.7742(12) 0.124(3) Uani 1 1 d D U . . .
C54 C 0.2808(10) 0.3473(3) 0.7662(11) 0.113(3) Uani 1 1 d . U . . .
H54 H 0.244616 0.340602 0.729147 0.135 Uiso 1 1 calc R U . . .
C52 C 0.3996(10) 0.3466(3) 0.8248(10) 0.110(3) Uani 1 1 d . U . . .
H52 H 0.442267 0.337954 0.826834 0.132 Uiso 1 1 calc R U . . .
C70 C 0.3305(9) 0.3301(3) 0.3979(11) 0.125(3) Uani 1 1 d D U . . .
H70A H 0.380202 0.326737 0.398497 0.149 Uiso 1 1 calc R U . . .
H70B H 0.322971 0.347488 0.422421 0.149 Uiso 1 1 calc R U . . .
C56 C 0.3480(12) 0.3102(3) 0.7328(14) 0.1472(13) Uani 1 1 d D U . . .
H56A H 0.393506 0.308884 0.703880 0.177 Uiso 1 1 calc R U . . .
H56B H 0.313377 0.308569 0.682453 0.177 Uiso 1 1 calc R U . . .
Pd5 Pd 0.34750(12) 0.25411(3) 0.73556(15) 0.1737(8) Uani 1 1 d D U . . .
N10 N 0.2499(7) 0.2528(3) 0.7156(8) 0.123(3) Uani 1 1 d D U . . .
H10A H 0.237939 0.235605 0.741249 0.148 Uiso 1 1 calc R U . . .
N9 N 0.3396(8) 0.2885(3) 0.7990(12) 0.1477(12) Uani 1 1 d D U . . .
H9A H 0.375264 0.289743 0.849240 0.177 Uiso 1 1 calc R U . . .
C66 C 0.3230(6) 0.28648(19) 0.4636(9) 0.137(3) Uani 1 1 d G U . . .
H66 H 0.361687 0.282361 0.427311 0.164 Uiso 1 1 calc R U . . .
C67 C 0.2956(6) 0.31095(17) 0.4601(7) 0.134(3) Uani 1 1 d DG U . . .
C68 C 0.2389(6) 0.31697(15) 0.5133(9) 0.137(3) Uani 1 1 d G U . . .
H68 H 0.220160 0.333695 0.510875 0.164 Uiso 1 1 calc R U . . .
C69 C 0.2096(6) 0.29853(19) 0.5699(9) 0.142(3) Uani 1 1 d DG U . . .
H69 H 0.170887 0.302644 0.606274 0.171 Uiso 1 1 calc R U . . .
C64 C 0.2370(6) 0.27406(17) 0.5735(8) 0.138(3) Uani 1 1 d DG U . . .
C65 C 0.2937(6) 0.26803(16) 0.5203(10) 0.141(3) Uani 1 1 d DG U . . .
H65 H 0.312413 0.251309 0.522711 0.170 Uiso 1 1 calc R U . . .
C63 C 0.2054(8) 0.2544(3) 0.6313(8) 0.128(3) Uani 1 1 d D U . . .
H63A H 0.203737 0.237858 0.598152 0.154 Uiso 1 1 calc R U . . .
H63B H 0.158393 0.259416 0.648277 0.154 Uiso 1 1 calc R U . . .
C60 C 0.1424(6) 0.2873(3) 0.9114(11) 0.175(4) Uani 1 1 d G U . . .
H60 H 0.097461 0.286799 0.935683 0.211 Uiso 1 1 calc R U . . .
C59 C 0.1908(8) 0.3036(3) 0.9507(9) 0.161(4) Uani 1 1 d G U . . .
H59 H 0.178954 0.314204 1.001705 0.193 Uiso 1 1 calc R U . . .
C58 C 0.2565(7) 0.3043(2) 0.9152(10) 0.156(3) Uani 1 1 d G U . . .
H58 H 0.289550 0.315434 0.942006 0.188 Uiso 1 1 calc R U . . .
C57 C 0.2738(5) 0.2888(3) 0.8405(9) 0.1477(12) Uani 1 1 d DG U . . .
C62 C 0.2253(7) 0.2725(3) 0.8013(8) 0.148(3) Uani 1 1 d DG U . . .
C61 C 0.1597(6) 0.2717(3) 0.8368(11) 0.167(3) Uani 1 1 d G U . . .
H61 H 0.126566 0.260624 0.809960 0.201 Uiso 1 1 calc R U . . .
Cl10 Cl 0.3511(4) 0.21519(8) 0.6595(5) 0.189(3) Uani 1 1 d . U . . .
Cl9 Cl 0.4659(8) 0.2582(3) 0.7399(13) 0.343(7) Uani 1 1 d . U . . .
O1G O 0.0791(10) 0.4112(4) 0.5830(15) 0.111(6) Uani 0.5 1 d . U P . .
O2G O 0.1693(13) 0.3806(5) 0.0241(18) 0.133(8) Uani 0.5 1 d . U P . .


_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
Pd2 Cl3 2.3084(16) . ?
Pd2 Cl4 2.3162(19) . ?
Pd2 N4 2.031(6) . ?
Pd2 N3 2.055(6) . ?
Pd1 Cl2 2.301(2) . ?
Pd1 Cl1 2.3055(19) . ?
Pd1 N2 2.046(6) . ?
Pd1 N1 2.032(7) . ?
Pd3 Cl5 2.287(2) . ?
Pd3 Cl6 2.302(2) . ?
Pd3 N5 2.047(7) . ?
Pd3 N6 2.043(7) . ?
Pd4 Cl7 2.295(2) . ?
Pd4 Cl8 2.304(3) . ?
Pd4 N8 2.065(7) . ?
Pd4 N7 2.031(7) . ?
Pd6 Cl12 2.291(5) . ?
Pd6 Cl11 2.265(4) . ?
Pd6 N12 2.017(11) . ?
Pd6 N11 2.061(13) . ?
N4 H4 1.0000 . ?
N4 C20 1.448(10) . ?
N4 C21 1.531(8) . ?
C34 N6 1.558(11) . ?
C34 C29 1.296(11) . ?
C34 C33 1.380(11) . ?
N5 H5 1.0000 . ?
N5 C29 1.422(11) . ?
N5 C28 1.530(9) . ?
N2 H2 1.0000 . ?
N2 C6 1.498(10) . ?
N2 C7 1.493(10) . ?
N6 H6 1.0000 . ?
N6 C35 1.538(10) . ?
N3 H3 1.0000 . ?
N3 C15 1.482(10) . ?
N3 C14 1.493(9) . ?
N8 H8 1.0000 . ?
N8 C48 1.451(13) . ?
N8 C49 1.538(12) . ?
C6 C1 1.319(12) . ?
C6 C5 1.452(11) . ?
N7 H7 1.0000 . ?
N7 C43 1.493(10) . ?
N7 C84 1.509(11) . ?
C8 C13 1.426(12) . ?
C8 C7 1.496(10) . ?
C8 C9 1.393(11) . ?
C23 H23 0.9500 . ?
C23 C22 1.366(11) . ?
C23 C24 1.430(10) . ?
C22 C21 1.489(10) . ?
C22 C27 1.409(11) . ?
N1 H1 1.0000 . ?
N1 C42 1.523(11) . ?
N1 C1 1.483(11) . ?
C26 H26 0.9500 . ?
C26 C25 1.376(12) . ?
C26 C27 1.379(11) . ?
C15 C20 1.375(11) . ?
C15 C16 1.356(12) . ?
C20 C19 1.404(11) . ?
C25 C24 1.383(12) . ?
C25 C28 1.484(11) . ?
C13 H13 0.9500 . ?
C13 C12 1.344(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C24 H24 0.9500 . ?
C11 C10 1.400(12) . ?
C11 C12 1.400(10) . ?
C11 C14 1.498(9) . ?
C27 H27 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.367(12) . ?
C39 C38 1.399(13) . ?
C39 C40 1.376(13) . ?
C39 C42 1.505(12) . ?
C36 C37 1.413(12) . ?
C36 C41 1.426(14) . ?
C36 C35 1.481(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C17 1.399(13) . ?
C43 C48 1.370(12) . ?
C43 C44 1.384(13) . ?
C29 C30 1.410(13) . ?
N100 C101 1.180(12) . ?
C9 H9 0.9500 . ?
C101 C102 1.403(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.361(13) . ?
C48 C47 1.398(14) . ?
C38 H38 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.396(13) . ?
C12 H12 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C81 C80 1.446(10) . ?
C81 C82 1.370(12) . ?
C81 C84 1.475(13) . ?
C40 H40 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
N12 H12A 1.0000 . ?
N12 C77 1.502(14) . ?
N12 C76 1.398(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(12) . ?
C19 H19 0.9500 . ?
C19 C18 1.380(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(14) . ?
C18 H18 0.9500 . ?
C2 H2A 0.9500 . ?
C2 C1 1.360(15) . ?
C2 C3 1.388(16) . ?
C80 H80 0.9500 . ?
C80 C79 1.364(13) . ?
C79 H79 0.9500 . ?
C79 C78 1.403(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.326(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C82 H82 0.9500 . ?
C82 C83 1.414(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.433(16) . ?
C78 C83 1.402(14) . ?
C78 C77 1.529(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.344(13) . ?
C47 H47 0.9500 . ?
C47 C46 1.397(16) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C32 1.443(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(16) . ?
C83 H83 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C50 C55 1.377(19) . ?
C50 C51 1.432(18) . ?
C46 H46 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C4 1.376(18) . ?
C76 C71 1.3900 . ?
C76 C75 1.3900 . ?
C71 C72 1.3900 . ?
C71 N11 1.471(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C5 H5A 0.9500 . ?
C5 C4 1.398(16) . ?
C4 H4A 0.9500 . ?
C32 H32 0.9500 . ?
N11 H11 1.0000 . ?
N11 C70 1.57(2) . ?
C55 H55 0.9500 . ?
C55 C54 1.49(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.36(2) . ?
C53 C54 1.36(2) . ?
C53 C52 1.47(2) . ?
C53 C56 1.438(16) . ?
C54 H54 0.9500 . ?
C52 H52 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C67 1.510(13) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 N9 1.492(16) . ?
Pd5 N10 1.933(14) . ?
Pd5 N9 2.023(17) . ?
Pd5 Cl10 2.313(6) . ?
Pd5 Cl9 2.331(15) . ?
N10 H10A 1.0000 . ?
N10 C63 1.486(12) . ?
N10 C62 1.679(11) . ?
N9 H9A 1.0000 . ?
N9 C57 1.428(14) . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C66 C65 1.3900 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C64 1.3900 . ?
C64 C65 1.3900 . ?
C64 C63 1.463(11) . ?
C65 H65 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C60 H60 0.9500 . ?
C60 C59 1.3900 . ?
C60 C61 1.3900 . ?
C59 H59 0.9500 . ?
C59 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C57 1.3900 . ?
C57 C62 1.3900 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Pd2 Cl4 93.87(7) . . ?
N4 Pd2 Cl3 171.61(17) . . ?
N4 Pd2 Cl4 90.91(19) . . ?
N4 Pd2 N3 85.0(2) . . ?
N3 Pd2 Cl3 90.61(17) . . ?
N3 Pd2 Cl4 174.83(16) . . ?
Cl2 Pd1 Cl1 92.96(8) . . ?
N2 Pd1 Cl2 90.4(2) . . ?
N2 Pd1 Cl1 176.4(2) . . ?
N1 Pd1 Cl2 175.02(19) . . ?
N1 Pd1 Cl1 92.02(19) . . ?
N1 Pd1 N2 84.6(3) . . ?
Cl5 Pd3 Cl6 92.79(9) . . ?
N5 Pd3 Cl5 93.1(2) . . ?
N5 Pd3 Cl6 172.76(19) . . ?
N6 Pd3 Cl5 175.9(2) . . ?
N6 Pd3 Cl6 91.0(2) . . ?
N6 Pd3 N5 83.2(3) . . ?
Cl7 Pd4 Cl8 93.71(9) . . ?
N8 Pd4 Cl7 174.6(2) . . ?
N8 Pd4 Cl8 91.6(2) . . ?
N7 Pd4 Cl7 90.18(19) . . ?
N7 Pd4 Cl8 175.6(2) . . ?
N7 Pd4 N8 84.5(3) . . ?
Cl11 Pd6 Cl12 90.7(2) . . ?
N12 Pd6 Cl12 89.8(4) . . ?
N12 Pd6 Cl11 169.5(4) . . ?
N12 Pd6 N11 86.1(4) . . ?
N11 Pd6 Cl12 175.9(3) . . ?
N11 Pd6 Cl11 93.3(3) . . ?
Pd2 N4 H4 108.2 . . ?
C20 N4 Pd2 107.4(4) . . ?
C20 N4 H4 108.2 . . ?
C20 N4 C21 113.1(5) . . ?
C21 N4 Pd2 111.7(4) . . ?
C21 N4 H4 108.2 . . ?
C29 C34 N6 114.8(7) . . ?
C29 C34 C33 128.7(9) . . ?
C33 C34 N6 116.2(7) . . ?
Pd3 N5 H5 105.6 . . ?
C29 N5 Pd3 109.7(6) . . ?
C29 N5 H5 105.6 . . ?
C29 N5 C28 113.0(6) . . ?
C28 N5 Pd3 116.3(5) . . ?
C28 N5 H5 105.6 . . ?
Pd1 N2 H2 107.7 . . ?
C6 N2 Pd1 104.7(4) . . ?
C6 N2 H2 107.7 . . ?
C7 N2 Pd1 110.9(5) . . ?
C7 N2 H2 107.7 . . ?
C7 N2 C6 117.8(7) . . ?
Pd3 N6 H6 108.9 . . ?
C34 N6 Pd3 107.5(4) . . ?
C34 N6 H6 108.9 . . ?
C35 N6 Pd3 106.8(5) . . ?
C35 N6 C34 115.7(7) . . ?
C35 N6 H6 108.9 . . ?
Pd2 N3 H3 106.1 . . ?
C15 N3 Pd2 107.6(4) . . ?
C15 N3 H3 106.1 . . ?
C15 N3 C14 113.5(6) . . ?
C14 N3 Pd2 116.6(5) . . ?
C14 N3 H3 106.1 . . ?
Pd4 N8 H8 107.2 . . ?
C48 N8 Pd4 107.8(5) . . ?
C48 N8 H8 107.2 . . ?
C48 N8 C49 113.5(8) . . ?
C49 N8 Pd4 113.5(6) . . ?
C49 N8 H8 107.2 . . ?
C1 C6 N2 121.2(7) . . ?
C1 C6 C5 122.1(8) . . ?
C5 C6 N2 116.0(7) . . ?
Pd4 N7 H7 108.1 . . ?
C43 N7 Pd4 108.5(5) . . ?
C43 N7 H7 108.1 . . ?
C43 N7 C84 111.8(7) . . ?
C84 N7 Pd4 111.9(5) . . ?
C84 N7 H7 108.1 . . ?
C13 C8 C7 120.5(7) . . ?
C9 C8 C13 116.9(7) . . ?
C9 C8 C7 122.5(8) . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(8) . . ?
C24 C23 H23 120.4 . . ?
C23 C22 C21 121.8(7) . . ?
C23 C22 C27 119.3(7) . . ?
C27 C22 C21 118.9(7) . . ?
Pd1 N1 H1 106.4 . . ?
C42 N1 Pd1 116.1(6) . . ?
C42 N1 H1 106.4 . . ?
C1 N1 Pd1 109.8(5) . . ?
C1 N1 H1 106.4 . . ?
C1 N1 C42 111.1(7) . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.1(8) . . ?
C27 C26 H26 119.5 . . ?
C20 C15 N3 116.7(7) . . ?
C16 C15 N3 121.5(7) . . ?
C16 C15 C20 121.6(8) . . ?
C15 C20 N4 119.5(7) . . ?
C15 C20 C19 119.0(8) . . ?
C19 C20 N4 121.4(7) . . ?
C26 C25 C24 118.8(7) . . ?
C26 C25 C28 120.8(8) . . ?
C24 C25 C28 120.5(8) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.8(7) . . ?
C12 C13 H13 119.6 . . ?
N4 C21 H21A 109.1 . . ?
N4 C21 H21B 109.1 . . ?
C22 C21 N4 112.4(6) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(8) . . ?
C25 C24 H24 119.6 . . ?
C10 C11 C12 118.3(7) . . ?
C10 C11 C14 120.0(7) . . ?
C12 C11 C14 121.7(7) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.6(8) . . ?
C26 C27 H27 119.7 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 119.9(7) . . ?
C9 C10 H10 120.0 . . ?
C38 C39 C42 120.0(8) . . ?
C40 C39 C38 119.6(8) . . ?
C40 C39 C42 120.3(9) . . ?
C37 C36 C41 117.7(8) . . ?
C37 C36 C35 119.4(9) . . ?
C41 C36 C35 122.9(8) . . ?
N2 C7 C8 112.8(7) . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(9) . . ?
C17 C16 H16 120.2 . . ?
C48 C43 N7 116.4(8) . . ?
C48 C43 C44 121.9(8) . . ?
C44 C43 N7 121.5(7) . . ?
C34 C29 N5 121.9(8) . . ?
C34 C29 C30 116.7(9) . . ?
C30 C29 N5 121.1(8) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.3(8) . . ?
C10 C9 H9 118.8 . . ?
N100 C101 C102 178.4(10) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(9) . . ?
C38 C37 H37 119.7 . . ?
C43 C48 N8 119.7(8) . . ?
C43 C48 C47 119.2(10) . . ?
C47 C48 N8 121.0(8) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 C39 121.3(8) . . ?
C37 C38 H38 119.3 . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120.2(8) . . ?
C40 C41 H41 119.9 . . ?
C13 C12 C11 121.7(8) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
N6 C35 H35A 108.9 . . ?
N6 C35 H35B 108.9 . . ?
C36 C35 N6 113.2(6) . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.8 . . ?
C80 C81 C84 119.2(8) . . ?
C82 C81 C80 117.1(8) . . ?
C82 C81 C84 123.7(7) . . ?
C39 C40 C41 120.3(10) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
C39 C42 N1 110.9(6) . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 108.0 . . ?
Pd6 N12 H12A 105.7 . . ?
C77 N12 Pd6 116.8(8) . . ?
C77 N12 H12A 105.7 . . ?
C76 N12 Pd6 108.8(7) . . ?
C76 N12 H12A 105.7 . . ?
C76 N12 C77 113.3(10) . . ?
C43 C44 H44 121.0 . . ?
C43 C44 C45 117.9(8) . . ?
C45 C44 H44 121.0 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.4(9) . . ?
C18 C19 H19 120.3 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(9) . . ?
C18 C17 H17 120.2 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.5(9) . . ?
C17 C18 H18 119.7 . . ?
C1 C2 H2A 119.2 . . ?
C1 C2 C3 121.7(11) . . ?
C3 C2 H2A 119.2 . . ?
C81 C80 H80 119.3 . . ?
C79 C80 C81 121.5(8) . . ?
C79 C80 H80 119.3 . . ?
C80 C79 H79 120.1 . . ?
C80 C79 C78 119.7(8) . . ?
C78 C79 H79 120.1 . . ?
N5 C28 H28A 109.3 . . ?
N5 C28 H28B 109.3 . . ?
C25 C28 N5 111.6(6) . . ?
C25 C28 H28A 109.3 . . ?
C25 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10B C102 H10C 109.5 . . ?
H10B C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.1(10) . . ?
C31 C30 H30 120.4 . . ?
N3 C14 C11 112.6(6) . . ?
N3 C14 H14A 109.1 . . ?
N3 C14 H14B 109.1 . . ?
C11 C14 H14A 109.1 . . ?
C11 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C81 C82 H82 118.6 . . ?
C81 C82 C83 122.8(8) . . ?
C83 C82 H82 118.6 . . ?
N8 C49 H49A 109.3 . . ?
N8 C49 H49B 109.3 . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 N8 111.7(7) . . ?
C50 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
C79 C78 C77 120.5(9) . . ?
C83 C78 C79 120.9(10) . . ?
C83 C78 C77 118.6(11) . . ?
C6 C1 N1 115.1(8) . . ?
C6 C1 C2 120.5(9) . . ?
C2 C1 N1 123.8(8) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.9(10) . . ?
C46 C45 H45 119.6 . . ?
C48 C47 H47 120.8 . . ?
C46 C47 C48 118.5(9) . . ?
C46 C47 H47 120.8 . . ?
N7 C84 H84A 108.4 . . ?
N7 C84 H84B 108.4 . . ?
C81 C84 N7 115.4(7) . . ?
C81 C84 H84A 108.4 . . ?
C81 C84 H84B 108.4 . . ?
H84A C84 H84B 107.5 . . ?
C34 C33 H33 123.6 . . ?
C34 C33 C32 112.8(9) . . ?
C32 C33 H33 123.6 . . ?
C30 C31 H31 118.2 . . ?
C30 C31 C32 123.6(10) . . ?
C32 C31 H31 118.2 . . ?
C82 C83 H83 121.0 . . ?
C78 C83 C82 117.9(9) . . ?
C78 C83 H83 121.0 . . ?
N12 C77 C78 112.0(9) . . ?
N12 C77 H77A 109.2 . . ?
N12 C77 H77B 109.2 . . ?
C78 C77 H77A 109.2 . . ?
C78 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C55 C50 C49 119.8(13) . . ?
C55 C50 C51 120.5(14) . . ?
C51 C50 C49 119.6(13) . . ?
C45 C46 C47 121.2(10) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C2 C3 H3A 121.1 . . ?
C4 C3 C2 117.9(12) . . ?
C4 C3 H3A 121.1 . . ?
C71 C76 N12 115.6(7) . . ?
C71 C76 C75 120.0 . . ?
C75 C76 N12 124.3(7) . . ?
C76 C71 C72 120.0 . . ?
C76 C71 N11 122.4(7) . . ?
C72 C71 N11 117.4(7) . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C6 C5 H5A 122.5 . . ?
C4 C5 C6 114.9(9) . . ?
C4 C5 H5A 122.5 . . ?
C3 C4 C5 122.7(11) . . ?
C3 C4 H4A 118.7 . . ?
C5 C4 H4A 118.7 . . ?
C33 C32 H32 120.6 . . ?
C31 C32 C33 118.8(10) . . ?
C31 C32 H32 120.6 . . ?
Pd6 N11 H11 107.5 . . ?
C71 N11 Pd6 101.5(7) . . ?
C71 N11 H11 107.5 . . ?
C71 N11 C70 113.9(10) . . ?
C70 N11 Pd6 118.4(9) . . ?
C70 N11 H11 107.5 . . ?
C50 C55 H55 119.6 . . ?
C50 C55 C54 120.9(16) . . ?
C54 C55 H55 119.6 . . ?
C50 C51 H51 120.3 . . ?
C52 C51 C50 119.5(17) . . ?
C52 C51 H51 120.3 . . ?
C54 C53 C52 121.5(16) . . ?
C54 C53 C56 118.1(19) . . ?
C56 C53 C52 120.3(18) . . ?
C55 C54 H54 121.6 . . ?
C53 C54 C55 116.8(17) . . ?
C53 C54 H54 121.6 . . ?
C51 C52 C53 120.5(16) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
N11 C70 H70A 109.3 . . ?
N11 C70 H70B 109.3 . . ?
H70A C70 H70B 108.0 . . ?
C67 C70 N11 111.5(9) . . ?
C67 C70 H70A 109.3 . . ?
C67 C70 H70B 109.3 . . ?
C53 C56 H56A 108.6 . . ?
C53 C56 H56B 108.6 . . ?
C53 C56 N9 114.7(15) . . ?
H56A C56 H56B 107.6 . . ?
N9 C56 H56A 108.6 . . ?
N9 C56 H56B 108.6 . . ?
N10 Pd5 N9 91.1(6) . . ?
N10 Pd5 Cl10 86.2(4) . . ?
N10 Pd5 Cl9 172.3(6) . . ?
N9 Pd5 Cl10 177.1(5) . . ?
N9 Pd5 Cl9 89.2(6) . . ?
Cl10 Pd5 Cl9 93.3(5) . . ?
Pd5 N10 H10A 102.3 . . ?
C63 N10 Pd5 133.6(10) . . ?
C63 N10 H10A 102.3 . . ?
C63 N10 C62 112.9(10) . . ?
C62 N10 Pd5 99.2(8) . . ?
C62 N10 H10A 102.3 . . ?
C56 N9 Pd5 112.5(12) . . ?
C56 N9 H9A 109.1 . . ?
Pd5 N9 H9A 109.1 . . ?
C57 N9 C56 111.3(15) . . ?
C57 N9 Pd5 105.7(11) . . ?
C57 N9 H9A 109.1 . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C70 117.1(9) . . ?
C68 C67 C70 122.9(9) . . ?
C68 C67 C66 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C64 C69 C68 120.0 . . ?
C64 C69 H69 120.0 . . ?
C69 C64 C65 120.0 . . ?
C69 C64 C63 120.1(7) . . ?
C65 C64 C63 119.8(7) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
N10 C63 H63A 110.8 . . ?
N10 C63 H63B 110.8 . . ?
C64 C63 N10 104.7(12) . . ?
C64 C63 H63A 110.8 . . ?
C64 C63 H63B 110.8 . . ?
H63A C63 H63B 108.9 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C57 N9 123.8(12) . . ?
C62 C57 N9 116.2(12) . . ?
C62 C57 C58 120.0 . . ?
C57 C62 N10 118.3(10) . . ?
C57 C62 C61 120.0 . . ?
C61 C62 N10 121.6(10) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?

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
Pd2 N4 C20 C15 -18.4(7) . . . . ?
Pd2 N4 C20 C19 158.0(6) . . . . ?
Pd2 N4 C21 C22 -170.4(5) . . . . ?
Pd2 N3 C15 C20 8.0(7) . . . . ?
Pd2 N3 C15 C16 -166.6(6) . . . . ?
Pd2 N3 C14 C11 -51.3(8) . . . . ?
Pd1 N2 C6 C1 -23.3(9) . . . . ?
Pd1 N2 C6 C5 166.5(6) . . . . ?
Pd1 N2 C7 C8 -173.8(6) . . . . ?
Pd1 N1 C42 C39 -48.4(9) . . . . ?
Pd1 N1 C1 C6 2.1(9) . . . . ?
Pd1 N1 C1 C2 -169.5(9) . . . . ?
Pd3 N5 C29 C34 4.4(8) . . . . ?
Pd3 N5 C29 C30 -168.1(6) . . . . ?
Pd3 N5 C28 C25 -52.9(9) . . . . ?
Pd3 N6 C35 C36 -161.8(7) . . . . ?
Pd4 N8 C48 C43 9.5(11) . . . . ?
Pd4 N8 C48 C47 -167.5(8) . . . . ?
Pd4 N8 C49 C50 -45.6(11) . . . . ?
Pd4 N7 C43 C48 -14.6(9) . . . . ?
Pd4 N7 C43 C44 161.9(7) . . . . ?
Pd4 N7 C84 C81 -176.8(5) . . . . ?
Pd6 N12 C77 C78 66.8(12) . . . . ?
Pd6 N12 C76 C71 -15.0(8) . . . . ?
Pd6 N12 C76 C75 166.8(4) . . . . ?
Pd6 N11 C70 C67 62.9(13) . . . . ?
N4 C20 C19 C18 177.4(7) . . . . ?
C34 N6 C35 C36 78.6(9) . . . . ?
C34 C29 C30 C31 3.7(11) . . . . ?
C34 C33 C32 C31 4.1(14) . . . . ?
N5 C29 C30 C31 176.5(7) . . . . ?
N2 C6 C1 N1 15.0(12) . . . . ?
N2 C6 C1 C2 -173.2(9) . . . . ?
N2 C6 C5 C4 174.1(9) . . . . ?
N6 C34 C29 N5 8.6(9) . . . . ?
N6 C34 C29 C30 -178.6(6) . . . . ?
N6 C34 C33 C32 174.7(7) . . . . ?
N3 C15 C20 N4 7.1(9) . . . . ?
N3 C15 C20 C19 -169.3(6) . . . . ?
N3 C15 C16 C17 172.7(7) . . . . ?
N8 C48 C47 C46 173.1(10) . . . . ?
N8 C49 C50 C55 -95.2(11) . . . . ?
N8 C49 C50 C51 87.9(11) . . . . ?
C6 N2 C7 C8 65.6(9) . . . . ?
C6 C5 C4 C3 -4.1(18) . . . . ?
N7 C43 C48 N8 3.3(13) . . . . ?
N7 C43 C48 C47 -179.7(9) . . . . ?
N7 C43 C44 C45 -175.7(8) . . . . ?
C8 C13 C12 C11 1.5(13) . . . . ?
C23 C22 C21 N4 -93.1(9) . . . . ?
C23 C22 C27 C26 -2.1(11) . . . . ?
C22 C23 C24 C25 4.3(11) . . . . ?
C26 C25 C24 C23 -3.0(11) . . . . ?
C26 C25 C28 N5 101.8(9) . . . . ?
C15 N3 C14 C11 74.7(8) . . . . ?
C15 C20 C19 C18 -6.2(11) . . . . ?
C15 C16 C17 C18 -1.1(13) . . . . ?
C20 N4 C21 C22 68.3(8) . . . . ?
C20 C15 C16 C17 -1.7(12) . . . . ?
C20 C19 C18 C17 3.6(12) . . . . ?
C25 C26 C27 C22 3.4(12) . . . . ?
C13 C8 C7 N2 -101.5(9) . . . . ?
C13 C8 C9 C10 -0.2(13) . . . . ?
C21 N4 C20 C15 105.3(7) . . . . ?
C21 N4 C20 C19 -78.3(8) . . . . ?
C21 C22 C27 C26 -179.2(7) . . . . ?
C24 C23 C22 C21 175.4(7) . . . . ?
C24 C23 C22 C27 -1.7(11) . . . . ?
C24 C25 C28 N5 -78.0(9) . . . . ?
C11 C10 C9 C8 -0.7(13) . . . . ?
C27 C22 C21 N4 83.9(9) . . . . ?
C27 C26 C25 C24 -0.8(12) . . . . ?
C27 C26 C25 C28 179.3(7) . . . . ?
C10 C11 C12 C13 -2.4(12) . . . . ?
C10 C11 C14 N3 97.9(9) . . . . ?
C36 C37 C38 C39 2.1(13) . . . . ?
C36 C41 C40 C39 1.7(13) . . . . ?
C7 N2 C6 C1 100.4(9) . . . . ?
C7 N2 C6 C5 -69.7(9) . . . . ?
C7 C8 C13 C12 176.5(8) . . . . ?
C7 C8 C9 C10 -176.8(8) . . . . ?
C16 C15 C20 N4 -178.3(6) . . . . ?
C16 C15 C20 C19 5.3(11) . . . . ?
C16 C17 C18 C19 0.1(13) . . . . ?
C43 N7 C84 C81 61.1(8) . . . . ?
C43 C48 C47 C46 -3.9(16) . . . . ?
C43 C44 C45 C46 -5.1(15) . . . . ?
C29 C34 N6 Pd3 -16.9(6) . . . . ?
C29 C34 N6 C35 102.4(7) . . . . ?
C29 C34 C33 C32 0.1(13) . . . . ?
C29 N5 C28 C25 75.3(9) . . . . ?
C29 C30 C31 C32 0.5(14) . . . . ?
C9 C8 C13 C12 -0.2(12) . . . . ?
C9 C8 C7 N2 74.9(11) . . . . ?
C37 C36 C41 C40 -1.1(12) . . . . ?
C37 C36 C35 N6 83.3(10) . . . . ?
C48 N8 C49 C50 77.9(11) . . . . ?
C48 C43 C44 C45 0.6(14) . . . . ?
C48 C47 C46 C45 -0.5(18) . . . . ?
C38 C39 C40 C41 -0.4(13) . . . . ?
C38 C39 C42 N1 89.9(10) . . . . ?
C41 C36 C37 C38 -0.8(12) . . . . ?
C41 C36 C35 N6 -96.9(9) . . . . ?
C12 C11 C10 C9 1.9(12) . . . . ?
C12 C11 C14 N3 -82.2(10) . . . . ?
C35 C36 C37 C38 179.0(7) . . . . ?
C35 C36 C41 C40 179.1(8) . . . . ?
C81 C80 C79 C78 -1.5(13) . . . . ?
C81 C82 C83 C78 1.1(14) . . . . ?
C40 C39 C38 C37 -1.5(13) . . . . ?
C40 C39 C42 N1 -88.6(10) . . . . ?
C42 N1 C1 C6 -127.8(8) . . . . ?
C42 N1 C1 C2 60.7(12) . . . . ?
C42 C39 C38 C37 179.9(8) . . . . ?
C42 C39 C40 C41 178.1(8) . . . . ?
N12 C76 C71 C72 -178.3(8) . . . . ?
N12 C76 C71 N11 -2.7(10) . . . . ?
N12 C76 C75 C74 178.1(8) . . . . ?
C44 C43 C48 N8 -173.2(9) . . . . ?
C44 C43 C48 C47 3.8(15) . . . . ?
C44 C45 C46 C47 5.1(17) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C80 C81 C82 C83 -1.3(13) . . . . ?
C80 C81 C84 N7 77.1(9) . . . . ?
C80 C79 C78 C83 1.2(14) . . . . ?
C80 C79 C78 C77 179.9(9) . . . . ?
C79 C78 C83 C82 -1.0(14) . . . . ?
C79 C78 C77 N12 86.3(12) . . . . ?
C28 N5 C29 C34 -127.3(7) . . . . ?
C28 N5 C29 C30 60.3(9) . . . . ?
C28 C25 C24 C23 176.8(7) . . . . ?
C30 C31 C32 C33 -4.5(16) . . . . ?
C14 N3 C15 C20 -122.6(7) . . . . ?
C14 N3 C15 C16 62.8(9) . . . . ?
C14 C11 C10 C9 -178.2(8) . . . . ?
C14 C11 C12 C13 177.8(8) . . . . ?
C82 C81 C80 C79 1.5(12) . . . . ?
C82 C81 C84 N7 -103.3(9) . . . . ?
C49 N8 C48 C43 -117.1(9) . . . . ?
C49 N8 C48 C47 66.0(12) . . . . ?
C49 C50 C55 C54 178.9(10) . . . . ?
C49 C50 C51 C52 178.4(10) . . . . ?
C1 C6 C5 C4 4.1(15) . . . . ?
C1 N1 C42 C39 78.0(10) . . . . ?
C1 C2 C3 C4 -3.0(19) . . . . ?
C84 N7 C43 C48 109.3(9) . . . . ?
C84 N7 C43 C44 -74.1(10) . . . . ?
C84 C81 C80 C79 -178.9(8) . . . . ?
C84 C81 C82 C83 179.1(8) . . . . ?
C33 C34 N6 Pd3 167.8(6) . . . . ?
C33 C34 N6 C35 -72.9(8) . . . . ?
C33 C34 C29 N5 -176.8(8) . . . . ?
C33 C34 C29 C30 -4.0(11) . . . . ?
C83 C78 C77 N12 -95.0(12) . . . . ?
C77 N12 C76 C71 116.7(9) . . . . ?
C77 N12 C76 C75 -61.5(11) . . . . ?
C77 C78 C83 C82 -179.7(9) . . . . ?
C50 C55 C54 C53 6.1(17) . . . . ?
C50 C51 C52 C53 -0.7(18) . . . . ?
C3 C2 C1 C6 3.0(17) . . . . ?
C3 C2 C1 N1 174.2(10) . . . . ?
C76 N12 C77 C78 -60.9(13) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C76 C71 N11 Pd6 17.9(9) . . . . ?
C76 C71 N11 C70 -110.6(10) . . . . ?
C71 C76 C75 C74 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C71 N11 C70 C67 -177.9(10) . . . . ?
C72 C71 N11 Pd6 -166.5(4) . . . . ?
C72 C71 N11 C70 65.1(11) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C75 C76 C71 C72 0.0 . . . . ?
C75 C76 C71 N11 175.5(9) . . . . ?
C5 C6 C1 N1 -175.5(8) . . . . ?
C5 C6 C1 C2 -3.6(14) . . . . ?
N11 C71 C72 C73 -175.8(8) . . . . ?
N11 C70 C67 C66 86.5(12) . . . . ?
N11 C70 C67 C68 -94.2(12) . . . . ?
C55 C50 C51 C52 1.4(16) . . . . ?
C51 C50 C55 C54 -4.1(16) . . . . ?
C53 C56 N9 Pd5 179.0(15) . . . . ?
C53 C56 N9 C57 61(2) . . . . ?
C54 C53 C52 C51 3(2) . . . . ?
C54 C53 C56 N9 -98(2) . . . . ?
C52 C53 C54 C55 -5.4(19) . . . . ?
C52 C53 C56 N9 81(2) . . . . ?
C70 C67 C68 C69 -179.3(6) . . . . ?
C56 C53 C54 C55 173.7(13) . . . . ?
C56 C53 C52 C51 -176.2(13) . . . . ?
C56 N9 C57 C58 -80.4(18) . . . . ?
C56 N9 C57 C62 98.9(15) . . . . ?
Pd5 N10 C63 C64 -39.3(16) . . . . ?
Pd5 N10 C62 C57 17.7(11) . . . . ?
Pd5 N10 C62 C61 -158.6(8) . . . . ?
Pd5 N9 C57 C58 157.2(9) . . . . ?
Pd5 N9 C57 C62 -23.5(14) . . . . ?
N10 C62 C61 C60 176.2(13) . . . . ?
N9 C57 C62 N10 4.4(14) . . . . ?
N9 C57 C62 C61 -179.3(14) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C68 C69 C64 C65 0.0 . . . . ?
C68 C69 C64 C63 -178.5(12) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C69 C64 C63 N10 -102.4(12) . . . . ?
C65 C66 C67 C70 179.3(6) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C64 C63 N10 79.1(12) . . . . ?
C63 N10 C62 C57 -128.2(11) . . . . ?
C63 N10 C62 C61 55.6(15) . . . . ?
C63 C64 C65 C66 178.6(12) . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C59 C58 C57 N9 179.2(15) . . . . ?
C59 C58 C57 C62 0.0 . . . . ?
C58 C57 C62 N10 -176.3(12) . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C57 C62 C61 C60 0.0 . . . . ?
C62 N10 C63 C64 90.7(13) . . . . ?
C61 C60 C59 C58 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.565
_oxdiff_exptl_absorpt_empirical_full_min 0.544
####################################################################### 
# 
# 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_b-pinene@MMF
_database_code_depnum_ccdc_archive 'CCDC 2133389'
loop_
_audit_author_name
_audit_author_address
'Wei He'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_audit_creation_date             2021-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'4(C42 H42 Cl6 N6 Pd3), 2(O), C2 H3 N, 0.91(C10 H16)'
_chemical_formula_sum            'C179.10 H185.56 Cl24 N25 O2 Pd12'
_chemical_formula_weight         4847.88
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H46 N6 Pd3 Cl6'
_chemical_oxdiff_usercomment     1802
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'
Cl Cl 0.3639 0.7018 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.32050(10)
_cell_length_b                   50.1973(12)
_cell_length_c                   19.4935(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.6790(10)
_cell_angle_gamma                90
_cell_volume                     14006.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45829
_cell_measurement_temperature    93
_cell_measurement_theta_max      71.8000
_cell_measurement_theta_min      2.5190
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.677
_exptl_absorpt_coefficient_mu    8.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4822
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            147264
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         72.559
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_temperature      93
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  85.00   0.50    0.61    --    0.00  38.00 -30.00  210
  2  ω    -26.00  73.00   0.50    0.61    --    0.00  38.00-120.00  198
  3  ω    -27.00  -2.00   0.50    0.61    --    0.00  77.00  60.00   50
  4  ω    -19.00   7.00   0.50    0.61    --    0.00 -38.00 150.00   52
  5  ω      7.00  87.00   0.50    0.61    --    0.00  77.00  60.00  160
  6  ω     17.00 125.00   0.50    2.43    --   95.70 -61.00  60.00  216
  7  ω     59.00 104.00   0.50    2.43    --   95.70  82.00-180.00   90
  8  ω      7.00 118.00   0.50    2.43    --   95.70 -77.00  60.00  222
  9  ω     72.00  99.00   0.50    2.43    --   95.70 -82.00  90.00   54
 10  ω    125.00 151.00   0.50    2.43    --   95.70  61.00-120.00   52
 11  ω     76.00 184.00   0.50    2.43    --   95.70  45.00  60.00  216
 12  ω     61.00  87.00   0.50    2.43    --   95.70  77.00-180.00   52
 13  ω     25.00  51.00   0.50    2.43    --   95.70 -77.00-120.00   52
 14  ω     79.00 104.00   0.50    2.43    --   95.70 -82.00 120.00   50
 15  ω     13.00 123.00   0.50    2.43    --   95.70 -15.00  60.00  220
 16  ω     59.00 185.00   0.50    2.43    --   95.70  82.00 150.00  252
 17  ω      8.00 117.00   0.50    2.43    --   95.70 -61.00-180.00  218
 18  ω      6.00  32.00   0.50    2.43    --   95.70 -82.00-120.00   52
 19  ω      6.00 100.00   0.50    2.43    --   95.70 -82.00 -30.00  188
 20  ω     83.00 185.00   0.50    2.43    --   95.70  45.00  30.00  204
 21  ω     61.00 148.00   0.50    2.43    --   95.70  77.00-150.00  174
 22  ω     79.00 105.00   0.50    2.43    --   95.70 -82.00 -90.00   52
 23  ω     11.00 125.00   0.50    2.43    --   95.70 -82.00-180.00  228
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0032539000
_diffrn_orient_matrix_UB_12      -0.0297605000
_diffrn_orient_matrix_UB_13      -0.0189134000
_diffrn_orient_matrix_UB_21      0.1072799000
_diffrn_orient_matrix_UB_22      -0.0003992000
_diffrn_orient_matrix_UB_23      -0.0036215000
_diffrn_orient_matrix_UB_31      0.0074383000
_diffrn_orient_matrix_UB_32      -0.0074463000
_diffrn_orient_matrix_UB_33      0.0767235000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                37640
_reflns_number_total             53297
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         4.349
_refine_diff_density_min         -3.053
_refine_diff_density_rms         0.301
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.23(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.795
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2016
_refine_ls_number_reflns         53297
_refine_ls_number_restraints     2069
_refine_ls_R_factor_all          0.1966
_refine_ls_R_factor_gt           0.1752
_refine_ls_restrained_S_all      1.788
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4605
_refine_ls_wR_factor_ref         0.4764
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.77(3)
 0.23(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Pd8-N16
 2.1 with sigma of 0.02
 C5G-C4G
 1.5 with sigma of 0.02
 C4G-C9G
 1.5 with sigma of 0.02
 C3G-C4G
 1.5 with sigma of 0.02
 C7G-C6G
 1.5 with sigma of 0.02
 N7-Pd4
 2 with sigma of 0.02
 C6G-C10G
 1.5 with sigma of 0.02
 C8G-C7G
 1.5 with sigma of 0.02
 C43-N7
 1.5 with sigma of 0.02
 C10G-C3G
 1.5 with sigma of 0.02
 C3G-C2G
 1.5 with sigma of 0.02
 N7-C84
 1.5 with sigma of 0.02
 C2G-C8G
 1.5 with sigma of 0.02
 C80-C84
 1.5 with sigma of 0.02
 C4G-C6G
 1.5 with sigma of 0.02
 C2G-C1G
 1.4 with sigma of 0.02
 C6G-C3G
 -2.1 with sigma of 0.02
 C141-N21
 1.5 with sigma of 0.02
 C140-N21
 1.5 with sigma of 0.02
 N21-Pd11
 2 with sigma of 0.02
 C7-N2
 1.5 with sigma of 0.02
 N2-C6
 1.5 with sigma of 0.02
 N2-Pd1
 2.8 with sigma of 0.02
 C8-C7
 1.4 with sigma of 0.02
 Pd1-N2
 2 with sigma of 0.02
 C120-C119
 1.4 with sigma of 0.02
 C133-C134
 1.4 with sigma of 0.02
 C132-N20
 1.5 with sigma of 0.02
 C148-C147
 1.5 with sigma of 0.02
 C128-H15B
 -2 with sigma of 0.02
 C133-N20
 1.5 with sigma of 0.02
 N16-C105
 1.5 with sigma of 0.02
 C151-C154
 1.4 with sigma of 0.02
 N23-C154
 1.5 with sigma of 0.02
 N14-C91
 1.5 with sigma of 0.02
 C98-N15
 1.5 with sigma of 0.02
 C95-C98
 1.4 with sigma of 0.02
 C91-C92
 1.4 with sigma of 0.02
 C150-C154 \\sim C154-C152
 with sigma of 0.01
4. Restrained planarity
 C91, C92, C97, C93, C96, C94, C95, C98
 with sigma of 0.1
 C154, C151, C152, C153, C148, C149, C150, C147
 with sigma of 0.01
5. Rigid bond restraints
 C12, N3, C7, C3, C2, C47, C77, C76, Cl8, Cl7, N4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C47, C76, C77
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim N2 \\sim C6 \\sim C102 \\sim C103 \\sim C104 \\sim C99 \\sim
C100 \\sim C101: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(O3G) \\sim Ueq, Uanis(O1G) \\sim Ueq, Uanis(O2G) \\sim Ueq, Uanis(O3H)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N3) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(N4) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C14) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1G) \\sim Ueq, Uanis(C11G) \\sim Ueq, Uanis(C12G) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C77) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C68) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
7. Rigid body (RIGU) restrains
 O1G, O2G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1G, C10G, C6G, C3G, C4G, C7G, C2G, C5G, C9G, C8G, C11G, N1G, C12G
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C127, Pd12, N23, N24, Cl24, Cl23, C155, C154, C161, C160, C156, C151, C162,
 C159, C157, C152, C150, C163, C167, C158, C153, C149, C164, C166, C148, C165,
 C147, C168, N22, N19, Pd11, C146, Pd10, Cl21, Cl22, N21, C141, C145, Cl20,
 Cl19, N20, C132, C128, C140, C142, C144, C133, C131, C129, C137, C143, C134,
 C130, C138, C136, C139, C135
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C86, Pd7, N13, N14, Cl14, Cl13, C85, C126, C90, C91, C123, C89, C92, C87,
 C124, C122, C88, C97, C93, C125, C121, C96, C94, C120, C95, C119, C98, N18,
 N15, Pd9, C118, Pd8, C99, Cl17, Cl18, N17, C113, C117, Cl16, Cl15, N16, C100,
 C104, C112, C114, C116, C105, C101, C103, C109, C115, C106, C102, C108, C110,
 C107, C111
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C73, Pd4, N7, N8, Cl8, Cl7, C84, C43, C49, C48, C80, C44, C50, C47, C81, C83,
 C45, C55, C51, C46, C79, C82, C54, C52, C78, C53, C77, C56, N12, N9, Pd6, C76,
 Pd5, C57, N11, Cl12, Cl11, C75, C71, N10, Cl9, Cl10, C62, C58, C70, C74, C72,
 C63, C61, C59, C67, C64, C60, C66, C68, C69, C65
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25, C27, C26, C24, C22, C23, C34, C29, C30, C31, C32, N6, C33, N5, C6, C1,
 C2, C3, C4, C5, C39, C38, C37, C36, C41, C40, C14, C11, C12, C13, C8, C9, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
8. Others
 Sof(O3H)=1-FVAR(1)
 Sof(C10G)=Sof(H10D)=Sof(H10E)=Sof(C4G)=Sof(C5G)=Sof(H5GA)=Sof(H5GB)=Sof(H5GC)=
 Sof(C6G)=Sof(H6G)=Sof(O3G)=Sof(C3G)=Sof(H3G)=Sof(C9G)=Sof(H9GA)=Sof(H9GB)=
 Sof(H9GC)=Sof(C2G)=Sof(C7G)=Sof(H7GA)=Sof(H7GB)=Sof(C8G)=Sof(H8GA)=Sof(H8GB)=
 Sof(C1G)=Sof(H1GA)=Sof(H1GB)=FVAR(1)
 Fixed Sof: O2G(0.5) O1G(0.5)
9.a Ternary CH refined with riding coordinates:
 N6(H6), N9(H9A), N1(H1), N2(H2), N5(H5), N23(H23A), N11(H11), N24(H24),
 N12(H12A), N13(H13C), N3(H3), N14(H14), N10(H10A), N8(H8), N19(H19A),
 N17(H17A), N18(H18A), N20(H20), N22(H22A), N4(H4A), N15(H15), N16(H16E),
 N7(H7), C6G(H6G), C3G(H3G), N21(H21)
9.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C35(H35A,H35B), C42(H42A,H42B), C56(H56A,H56B), C161(H16A,
 H16B), C7(H7A,H7B), C70(H70A,H70B), C91(H91A,H91B), C84(H84A,H84B), C77(H77A,
 H77B), C49(H49A,H49B), C28(H28A,H28B), C14(H14A,H14B), C154(H15A,H15B),
 C119(H11A,H11B), C63(H63A,H63B), C126(H12B,H12C), C112(H11C,H11D), C140(H14C,
 H14D), C168(H16C,H16D), C133(H13A,H13B), C147(H14E,H14F), C98(H98A,H98B),
 C105(H10B,H10C), C10G(H10D,H10E), C7G(H7GA,H7GB), C8G(H8GA,H8GB)
9.c Aromatic/amide H refined with riding coordinates:
 C128(H128), C129(H129), C130(H130), C131(H131), C54(H54), C38(H38), C51(H51),
 C30(H30), C66(H66), C65(H65), C69(H69), C68(H68), C22(H22), C2(H2A), C3(H3A),
 C4(H4), C5(H5A), C26(H26), C19(H19), C18(H18), C17(H17), C16(H16), C72(H72),
 C73(H73), C74(H74), C75(H75), C23(H23), C41(H41), C33(H33), C124(H124),
 C156(H156), C157(H157), C158(H158), C159(H159), C86(H86), C31(H31), C37(H37),
 C40(H40), C87(H87), C32(H32), C125(H125), C52(H52), C59(H59), C164(H164),
 C166(H166), C167(H167), C163(H163), C58(H58), C12(H12), C13(H13), C9(H9),
 C10(H10), C60(H60), C44(H44), C79(H79), C81(H81), C83(H83), C82(H82), C61(H61),
  C46(H46), C88(H88), C27(H27), C122(H122), C45(H45), C149(H149), C153(H153),
 C152(H152), C150(H150), C97(H97), C96(H96), C94(H94), C93(H93), C121(H121),
 C145(H145), C144(H144), C143(H143), C142(H142), C89(H89), C47(H47), C55(H55),
 C107(H107), C108(H108), C110(H110), C111(H111), C117(H117), C116(H116),
 C115(H115), C114(H114), C100(H100), C101(H101), C102(H102), C103(H103),
 C138(H138), C139(H139), C135(H135), C136(H136)
9.d Fitted hexagon refined as free rotating group:
 C132(C127,C128,C129,C130,C131), C66(C65,C64,C69,C68,C67), C1(C2,C3,C4,C5,C6),
 C15(C20,C19,C18,C17,C16), C76(C71,C72,C73,C74,C75), C160(C155,C156,C157,C158,
 C159), C164(C165,C166,C167,C162,C163), C12(C13,C8,C9,C10,C11), C79(C81,C80,C83,
 C82,C78), C149(C148,C153,C152,C151,C150), C92(C97,C96,C95,C94,C93), C141(C146,
 C145,C144,C143,C142), C106(C107,C108,C109,C110,C111), C113(C118,C117,C116,C115,
 C114), C100(C101,C102,C103,C104,C99), C137(C138,C139,C134,C135,C136)
9.e X=CH2 refined with riding coordinates:
 C1G(H1GA,H1GB)
9.f Idealised Me refined with riding coordinates:
 C12G(H12D,H12E,H12F), C5G(H5GA,H5GB,H5GC), C9G(H9GA,H9GB,H9GC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Pd2 Pd -0.26266(12) 0.50869(7) 0.95802(10) 0.0818(7) Uani 1 1 d . . . . .
Pd4 Pd 0.76548(12) 0.48328(7) 0.12061(11) 0.0866(7) Uani 1 1 d D . . . .
Pd5 Pd 0.15952(13) 0.51783(7) 0.25051(11) 0.0917(8) Uani 1 1 d . . . . .
Pd1 Pd -0.07201(14) 0.51329(7) 0.50655(11) 0.0905(7) Uani 1 1 d D . . . .
Pd6 Pd 0.58395(15) 0.48335(8) 0.57004(12) 0.0922(7) Uani 1 1 d . . . . .
Pd12 Pd 0.03097(15) 0.41515(8) 0.97062(14) 0.0995(8) Uani 1 1 d . . . . .
Pd3 Pd 0.34492(13) 0.47539(8) 0.82633(12) 0.0968(9) Uani 1 1 d . . . . .
Pd7 Pd -0.52635(14) 0.57695(8) 1.10798(13) 0.0941(8) Uani 1 1 d . . . . .
Pd10 Pd -0.5177(3) 0.34351(10) 0.7128(3) 0.1458(15) Uani 1 1 d . . . . .
Pd9 Pd 0.0124(3) 0.65989(11) 1.3449(3) 0.1507(16) Uani 1 1 d . . . . .
Pd11 Pd -0.0635(5) 0.24328(12) 0.7769(4) 0.176(2) Uani 1 1 d D . . . .
Cl8 Cl 0.7418(4) 0.5284(2) 0.1194(3) 0.099(3) Uani 1 1 d . . . . .
Cl3 Cl -0.4232(4) 0.5059(2) 0.9648(4) 0.094(2) Uani 1 1 d . . . . .
Cl7 Cl 0.9261(4) 0.4872(2) 0.1146(4) 0.093(2) Uani 1 1 d . . . . .
Cl12 Cl 0.6419(5) 0.5247(2) 0.5392(4) 0.096(2) Uani 1 1 d . . . . .
Cl1 Cl 0.0059(5) 0.4958(2) 0.4142(4) 0.097(2) Uani 1 1 d . . . . .
Cl9 Cl 0.1280(6) 0.5473(2) 0.1654(5) 0.101(2) Uani 1 1 d . . . . .
Cl13 Cl -0.4390(5) 0.5854(2) 1.0131(4) 0.101(3) Uani 1 1 d . . . . .
Cl11 Cl 0.5037(5) 0.5008(2) 0.6608(4) 0.098(2) Uani 1 1 d . . . . .
Cl14 Cl -0.6647(5) 0.5764(3) 1.0475(5) 0.109(3) Uani 1 1 d . . . . .
Cl2 Cl -0.1288(5) 0.4733(2) 0.5350(5) 0.098(2) Uani 1 1 d . . . . .
Cl10 Cl 0.1984(5) 0.5502(2) 0.3285(5) 0.101(3) Uani 1 1 d . . . . .
Cl6 Cl 0.3121(6) 0.4428(3) 0.7467(4) 0.108(3) Uani 1 1 d . . . . .
Cl24 Cl -0.0589(6) 0.4066(3) 1.0639(5) 0.109(3) Uani 1 1 d . . . . .
Cl4 Cl -0.2377(5) 0.46280(15) 0.9596(4) 0.0808(17) Uani 1 1 d . . . . .
Cl5 Cl 0.3706(6) 0.4454(2) 0.9128(4) 0.107(3) Uani 1 1 d . . . . .
Cl23 Cl 0.1693(6) 0.4139(3) 1.0334(5) 0.120(3) Uani 1 1 d . . . . .
Cl20 Cl -0.4735(14) 0.3106(4) 0.6411(13) 0.181(6) Uani 1 1 d . . . . .
Cl21 Cl -0.1475(16) 0.2061(4) 0.7585(16) 0.209(9) Uani 1 1 d . . . . .
C62 C 0.1482(16) 0.4632(7) 0.2925(15) 0.078(4) Uani 1 1 d . U . . .
C132 C -0.5149(18) 0.3401(6) 0.8614(16) 0.116(7) Uani 1 1 d DG . . . .
C127 C -0.561(2) 0.3641(6) 0.8498(14) 0.129(9) Uani 1 1 d G . . . .
C128 C -0.6157(18) 0.3750(5) 0.9006(17) 0.121(8) Uani 1 1 d DG . . . .
H128 H -0.647290 0.391389 0.892680 0.146 Uiso 1 1 calc R U . . .
C129 C -0.624(2) 0.3619(7) 0.9630(15) 0.136(12) Uani 1 1 d G . . . .
H129 H -0.661040 0.369338 0.997661 0.163 Uiso 1 1 calc R U . . .
C130 C -0.578(3) 0.3379(7) 0.9745(16) 0.143(13) Uani 1 1 d G . . . .
H130 H -0.583108 0.328950 1.017167 0.172 Uiso 1 1 calc R U . . .
C131 C -0.523(2) 0.3270(5) 0.9238(19) 0.142(13) Uani 1 1 d G . . . .
H131 H -0.491426 0.310612 0.931693 0.170 Uiso 1 1 calc R U . . .
Cl17 Cl -0.0237(17) 0.7001(4) 1.3959(12) 0.189(7) Uani 1 1 d . . . . .
N6 N 0.3197(19) 0.5045(6) 0.7563(14) 0.086(5) Uani 1 1 d . U . . .
H6 H 0.347053 0.498967 0.711846 0.104 Uiso 1 1 calc R U . . .
N9 N 0.1209(14) 0.4863(6) 0.1908(12) 0.080(4) Uani 1 1 d . . . . .
H9A H 0.054468 0.489940 0.176665 0.096 Uiso 1 1 calc R U . . .
C54 C 0.3278(19) 0.5059(9) 0.1237(13) 0.088(5) Uani 1 1 d . . . . .
H54 H 0.297157 0.521213 0.105363 0.106 Uiso 1 1 calc R U . . .
N1 N -0.023(2) 0.5517(7) 0.4859(17) 0.101(4) Uani 1 1 d . U . . .
H1 H -0.039475 0.555034 0.436418 0.121 Uiso 1 1 calc R U . . .
N2 N -0.1496(18) 0.5324(5) 0.5976(10) 0.101(4) Uani 1 1 d D U . . .
H2 H -0.215852 0.526288 0.600412 0.121 Uiso 1 1 calc R U . . .
Cl22 Cl -0.051(3) 0.2363(7) 0.8978(17) 0.278(14) Uani 1 1 d . . . . .
Cl18 Cl 0.0654(19) 0.6449(5) 1.4492(12) 0.203(8) Uani 1 1 d . . . . .
N5 N 0.3793(14) 0.5063(6) 0.8878(12) 0.077(4) Uani 1 1 d . U . . .
H5 H 0.444266 0.502400 0.905276 0.093 Uiso 1 1 calc R U . . .
C38 C 0.152(2) 0.5196(8) 0.5594(17) 0.088(6) Uani 1 1 d . . . . .
H38 H 0.156965 0.510969 0.516174 0.106 Uiso 1 1 calc R U . . .
C53 C 0.2788(17) 0.4827(8) 0.1374(11) 0.080(5) Uani 1 1 d . . . . .
C57 C 0.1180(17) 0.4618(8) 0.2294(15) 0.081(4) Uani 1 1 d . U . . .
C43 C 0.6856(16) 0.4307(8) 0.1066(15) 0.087(5) Uani 1 1 d D . . . .
N23 N 0.0996(17) 0.4226(6) 0.8816(15) 0.094(5) Uani 1 1 d D . . . .
H23A H 0.146012 0.437106 0.891251 0.113 Uiso 1 1 calc R U . . .
N11 N 0.5396(17) 0.4460(7) 0.5964(14) 0.092(5) Uani 1 1 d . . . . .
H11 H 0.553404 0.442914 0.646366 0.110 Uiso 1 1 calc R U . . .
C34 C 0.363(2) 0.5316(7) 0.7786(17) 0.084(5) Uani 1 1 d . U . . .
N24 N -0.0924(17) 0.4173(7) 0.9039(15) 0.092(5) Uani 1 1 d . . . . .
H24 H -0.139557 0.428381 0.927611 0.110 Uiso 1 1 calc R U . . .
C21 C -0.0708(16) 0.5064(6) 0.9009(14) 0.069(6) Uani 1 1 d . U . . .
H21A H -0.088890 0.488045 0.887757 0.082 Uiso 1 1 calc R U . . .
H21B H -0.089930 0.518333 0.862515 0.082 Uiso 1 1 calc R U . . .
C51 C 0.4212(19) 0.4589(8) 0.1784(14) 0.082(5) Uani 1 1 d . . . . .
H51 H 0.451587 0.442875 0.192666 0.098 Uiso 1 1 calc R U . . .
N12 N 0.6523(16) 0.4644(6) 0.4963(12) 0.084(4) Uani 1 1 d . . . . .
H12A H 0.717548 0.471473 0.497968 0.101 Uiso 1 1 calc R U . . .
N13 N -0.4091(16) 0.5769(7) 1.1652(11) 0.084(5) Uani 1 1 d . . . . .
H13C H -0.363955 0.564740 1.142663 0.101 Uiso 1 1 calc R U . . .
N3 N -0.2784(15) 0.5509(5) 0.9515(13) 0.074(5) Uani 1 1 d . U . . .
H3 H -0.323599 0.556864 0.986508 0.089 Uiso 1 1 calc R U . . .
C24 C 0.0309(19) 0.5076(6) 0.9101(15) 0.074(5) Uani 1 1 d . U . . .
C30 C 0.423(2) 0.5548(8) 0.8736(19) 0.088(6) Uani 1 1 d . . . . .
H30 H 0.439707 0.556179 0.921049 0.105 Uiso 1 1 calc R U . . .
C66 C 0.3913(14) 0.4362(4) 0.4616(11) 0.089(6) Uani 1 1 d G . . . .
H66 H 0.410588 0.418064 0.463510 0.107 Uiso 1 1 calc R U . . .
C65 C 0.3568(15) 0.4469(4) 0.4003(9) 0.096(7) Uani 1 1 d G . . . .
H65 H 0.352511 0.436171 0.360198 0.115 Uiso 1 1 calc R U . . .
C64 C 0.3286(15) 0.4734(4) 0.3975(8) 0.091(6) Uani 1 1 d G . . . .
C69 C 0.3349(14) 0.4891(3) 0.4562(10) 0.085(5) Uani 1 1 d G . . . .
H69 H 0.315605 0.507232 0.454323 0.101 Uiso 1 1 calc R U . . .
C68 C 0.3694(13) 0.4784(4) 0.5176(8) 0.080(5) Uani 1 1 d G U . . .
H68 H 0.373681 0.489126 0.557636 0.096 Uiso 1 1 calc R U . . .
C67 C 0.3976(14) 0.4519(4) 0.5203(8) 0.084(5) Uani 1 1 d G U . . .
C22 C 0.083(2) 0.5326(7) 0.8970(16) 0.077(5) Uani 1 1 d . U . . .
H22 H 0.052539 0.548097 0.879426 0.092 Uiso 1 1 calc R U . . .
C36 C 0.1844(18) 0.5213(9) 0.6792(18) 0.097(7) Uani 1 1 d . . . . .
C1 C -0.0789(18) 0.5712(5) 0.5249(13) 0.101(4) Uani 1 1 d G U . . .
C2 C -0.076(3) 0.5987(5) 0.5167(16) 0.140(15) Uani 1 1 d G U . . .
H2A H -0.033561 0.606383 0.485896 0.168 Uiso 1 1 calc R U . . .
C3 C -0.135(3) 0.6148(4) 0.554(2) 0.19(2) Uani 1 1 d G U . . .
H3A H -0.133319 0.633626 0.547951 0.228 Uiso 1 1 calc R U . . .
C4 C -0.197(3) 0.6035(6) 0.5987(18) 0.153(19) Uani 1 1 d G . . . .
H4 H -0.237896 0.614591 0.623864 0.183 Uiso 1 1 calc R U . . .
C5 C -0.2003(19) 0.5760(6) 0.6069(14) 0.113(9) Uani 1 1 d G . . . .
H5A H -0.242717 0.568312 0.637722 0.135 Uiso 1 1 calc R U . . .
C6 C -0.1410(19) 0.5599(4) 0.5700(14) 0.101(4) Uani 1 1 d DG U . . .
C26 C 0.0722(19) 0.4870(7) 0.9402(15) 0.076(5) Uani 1 1 d . U . . .
H26 H 0.038870 0.471462 0.952423 0.091 Uiso 1 1 calc R U . . .
C15 C -0.1827(11) 0.5595(4) 0.9735(12) 0.081(7) Uani 1 1 d G U . . .
C20 C -0.1088(13) 0.5421(3) 0.9869(11) 0.080(7) Uani 1 1 d G U . . .
C19 C -0.0252(11) 0.5516(4) 1.0153(11) 0.078(7) Uani 1 1 d G U . . .
H19 H 0.025229 0.539731 1.024470 0.093 Uiso 1 1 calc R U . . .
C18 C -0.0154(13) 0.5786(4) 1.0304(12) 0.097(9) Uani 1 1 d G U . . .
H18 H 0.041711 0.585081 1.049832 0.117 Uiso 1 1 calc R U . . .
C17 C -0.0893(17) 0.5960(3) 1.0170(14) 0.099(10) Uani 1 1 d G U . . .
H17 H -0.082574 0.614364 1.027299 0.119 Uiso 1 1 calc R U . . .
C16 C -0.1729(14) 0.5864(4) 0.9886(14) 0.107(11) Uani 1 1 d G U . . .
H16 H -0.223342 0.598296 0.979404 0.129 Uiso 1 1 calc R U . . .
C35 C 0.212(2) 0.5067(10) 0.7458(16) 0.096(10) Uani 1 1 d . . . . .
H35A H 0.184028 0.488659 0.744816 0.116 Uiso 1 1 calc R U . . .
H35B H 0.185633 0.516447 0.785149 0.116 Uiso 1 1 calc R U . . .
N14 N -0.5933(18) 0.5712(7) 1.1981(15) 0.106(6) Uani 1 1 d D . . . .
H14 H -0.636538 0.555613 1.193945 0.127 Uiso 1 1 calc R U . . .
C29 C 0.387(2) 0.5301(7) 0.8486(17) 0.083(5) Uani 1 1 d . U . . .
C90 C -0.523(2) 0.5671(9) 1.2583(16) 0.096(8) Uani 1 1 d . . . . .
C76 C 0.6589(15) 0.4370(4) 0.5117(12) 0.090(5) Uani 1 1 d G U . . .
C71 C 0.5937(14) 0.4256(5) 0.5541(11) 0.097(6) Uani 1 1 d G . . . .
C72 C 0.5899(14) 0.3980(5) 0.5612(13) 0.101(6) Uani 1 1 d G . . . .
H72 H 0.545351 0.390202 0.590206 0.121 Uiso 1 1 calc R U . . .
C73 C 0.6514(19) 0.3820(4) 0.5260(15) 0.126(11) Uani 1 1 d G . . . .
H73 H 0.648870 0.363179 0.530880 0.151 Uiso 1 1 calc R U . . .
C74 C 0.7167(18) 0.3935(5) 0.4836(14) 0.112(9) Uani 1 1 d G . . . .
H74 H 0.758698 0.382498 0.459552 0.134 Uiso 1 1 calc R U . . .
C75 C 0.7204(15) 0.4210(5) 0.4765(13) 0.107(8) Uani 1 1 d G . . . .
H75 H 0.765007 0.428840 0.447550 0.129 Uiso 1 1 calc R U . . .
C23 C 0.181(2) 0.5318(7) 0.9126(17) 0.081(5) Uani 1 1 d . U . . .
H23 H 0.218396 0.547312 0.907656 0.098 Uiso 1 1 calc R U . . .
C41 C 0.154(2) 0.5480(10) 0.682(2) 0.110(8) Uani 1 1 d . . . . .
H41 H 0.157910 0.558050 0.723588 0.132 Uiso 1 1 calc R U . . .
C42 C 0.076(2) 0.5555(7) 0.4929(15) 0.079(7) Uani 1 1 d . U . . .
H42A H 0.089848 0.574886 0.493410 0.095 Uiso 1 1 calc R U . . .
H42B H 0.106459 0.547785 0.452378 0.095 Uiso 1 1 calc R U . . .
C33 C 0.369(2) 0.5522(7) 0.7403(18) 0.084(5) Uani 1 1 d . . . . .
H33 H 0.345257 0.552487 0.694361 0.100 Uiso 1 1 calc R U . . .
N10 N 0.1913(14) 0.4903(6) 0.3235(13) 0.084(4) Uani 1 1 d . . . . .
H10A H 0.161763 0.494972 0.367739 0.100 Uiso 1 1 calc R U . . .
C56 C 0.1728(19) 0.4836(9) 0.1229(15) 0.092(6) Uani 1 1 d . . . . .
H56A H 0.152576 0.467068 0.099029 0.111 Uiso 1 1 calc R U . . .
H56B H 0.157097 0.498888 0.092631 0.111 Uiso 1 1 calc R U . . .
C161 C -0.128(3) 0.3910(9) 0.900(2) 0.099(6) Uani 1 1 d . . . . .
H16A H -0.132130 0.383418 0.946685 0.119 Uiso 1 1 calc R U . . .
H16B H -0.085193 0.379620 0.873544 0.119 Uiso 1 1 calc R U . . .
C124 C -0.193(2) 0.5942(9) 1.169(3) 0.105(10) Uani 1 1 d . . . . .
H124 H -0.200043 0.589545 1.121609 0.126 Uiso 1 1 calc R U . . .
C160 C -0.0637(11) 0.4315(5) 0.8471(9) 0.087(6) Uani 1 1 d G . . . .
C155 C 0.0304(10) 0.4328(4) 0.8320(8) 0.074(4) Uani 1 1 d G . . . .
C156 C 0.0580(9) 0.4445(5) 0.7713(10) 0.123(14) Uani 1 1 d G . . . .
H156 H 0.122356 0.445311 0.760975 0.148 Uiso 1 1 calc R U . . .
C157 C -0.0086(12) 0.4549(5) 0.7255(9) 0.087(7) Uani 1 1 d G . . . .
H157 H 0.010175 0.462946 0.683986 0.104 Uiso 1 1 calc R U . . .
C158 C -0.1028(11) 0.4537(5) 0.7406(10) 0.098(9) Uani 1 1 d G . . . .
H158 H -0.148373 0.460880 0.709324 0.118 Uiso 1 1 calc R U . . .
C159 C -0.1304(8) 0.4420(5) 0.8014(11) 0.093(8) Uani 1 1 d G . . . .
H159 H -0.194741 0.441177 0.811651 0.111 Uiso 1 1 calc R U . . .
C7 C -0.090(2) 0.5236(7) 0.6581(12) 0.090(8) Uani 1 1 d D U . . .
H7A H -0.079423 0.504136 0.658879 0.108 Uiso 1 1 calc R U . . .
H7B H -0.028662 0.533004 0.660397 0.108 Uiso 1 1 calc R U . . .
C70 C 0.438(2) 0.4385(9) 0.5795(18) 0.094(6) Uani 1 1 d . . . . .
H70A H 0.434541 0.419022 0.571713 0.113 Uiso 1 1 calc R U . . .
H70B H 0.400042 0.442618 0.619791 0.113 Uiso 1 1 calc R U . . .
C86 C -0.3623(17) 0.5539(6) 1.2783(12) 0.070(5) Uani 1 1 d . . . . .
H86 H -0.298030 0.555123 1.268124 0.084 Uiso 1 1 calc R U . . .
N8 N 0.6269(16) 0.4757(7) 0.1100(13) 0.090(4) Uani 1 1 d . . . . .
H8 H 0.600324 0.487097 0.072014 0.107 Uiso 1 1 calc R U . . .
C85 C -0.4348(19) 0.5642(9) 1.2314(14) 0.094(7) Uani 1 1 d . . . . .
N19 N -0.566(3) 0.3714(9) 0.773(2) 0.130(7) Uani 1 1 d . . . . .
H19A H -0.632388 0.375687 0.758662 0.156 Uiso 1 1 calc R U . . .
C39 C 0.119(3) 0.5429(9) 0.558(2) 0.102(7) Uani 1 1 d . U . . .
C91 C -0.6458(19) 0.5955(6) 1.221(2) 0.113(7) Uani 1 1 d D . . . .
H91A H -0.701688 0.597771 1.190707 0.136 Uiso 1 1 calc R U . . .
H91B H -0.667886 0.592155 1.268064 0.136 Uiso 1 1 calc R U . . .
C31 C 0.436(3) 0.5760(9) 0.834(2) 0.096(7) Uani 1 1 d . . . . .
H31 H 0.460759 0.591941 0.852997 0.115 Uiso 1 1 calc R U . . .
C50 C 0.4713(18) 0.4847(7) 0.1674(14) 0.079(4) Uani 1 1 d . U . . .
C37 C 0.183(3) 0.5047(10) 0.6176(19) 0.103(7) Uani 1 1 d . . . . .
H37 H 0.201106 0.486421 0.616719 0.123 Uiso 1 1 calc R U . . .
C25 C 0.219(2) 0.5092(7) 0.9338(17) 0.082(5) Uani 1 1 d . U . . .
C84 C 0.8120(19) 0.4310(8) 0.1933(11) 0.100(6) Uani 1 1 d D . . . .
H84A H 0.803525 0.411495 0.189795 0.120 Uiso 1 1 calc R U . . .
H84B H 0.879543 0.434730 0.200027 0.120 Uiso 1 1 calc R U . . .
C40 C 0.121(3) 0.5585(10) 0.623(2) 0.105(8) Uani 1 1 d . . . . .
H40 H 0.097577 0.576271 0.622403 0.126 Uiso 1 1 calc R U . . .
C87 C -0.392(2) 0.5419(8) 1.3391(16) 0.089(8) Uani 1 1 d . . . . .
H87 H -0.345289 0.533912 1.368273 0.107 Uiso 1 1 calc R U . . .
C77 C 0.6106(14) 0.4717(7) 0.4253(14) 0.076(4) Uani 1 1 d . U . . .
H77A H 0.609201 0.491368 0.421872 0.091 Uiso 1 1 calc R U . . .
H77B H 0.544935 0.465473 0.423185 0.091 Uiso 1 1 calc R U . . .
C123 C -0.269(2) 0.6023(8) 1.214(2) 0.098(7) Uani 1 1 d . . . . .
C32 C 0.415(3) 0.5753(8) 0.7715(19) 0.094(7) Uani 1 1 d . . . . .
H32 H 0.428480 0.590175 0.743585 0.113 Uiso 1 1 calc R U . . .
N17 N -0.033(3) 0.6709(9) 1.247(3) 0.142(9) Uani 1 1 d . . . . .
H17A H -0.012199 0.689693 1.240527 0.171 Uiso 1 1 calc R U . . .
C49 C 0.5766(18) 0.4836(9) 0.1804(15) 0.088(5) Uani 1 1 d . . . . .
H49A H 0.591927 0.470242 0.216328 0.105 Uiso 1 1 calc R U . . .
H49B H 0.599424 0.501197 0.196736 0.105 Uiso 1 1 calc R U . . .
C125 C -0.102(2) 0.5944(7) 1.209(2) 0.101(8) Uani 1 1 d . . . . .
H125 H -0.047085 0.589396 1.186405 0.121 Uiso 1 1 calc R U . . .
C52 C 0.326(2) 0.4608(9) 0.1657(17) 0.093(7) Uani 1 1 d . . . . .
H52 H 0.289427 0.445831 0.177202 0.111 Uiso 1 1 calc R U . . .
C59 C 0.067(2) 0.4160(9) 0.2506(18) 0.093(6) Uani 1 1 d . . . . .
H59 H 0.038658 0.399538 0.238070 0.112 Uiso 1 1 calc R U . . .
C164 C -0.3299(17) 0.3881(6) 0.7635(10) 0.107(10) Uani 1 1 d G . . . .
H164 H -0.338918 0.384563 0.715906 0.128 Uiso 1 1 calc R U . . .
C165 C -0.4057(13) 0.3949(6) 0.8029(13) 0.104(7) Uani 1 1 d G . . . .
C166 C -0.3925(13) 0.4001(6) 0.8726(13) 0.105(9) Uani 1 1 d G . . . .
H166 H -0.444310 0.404741 0.899485 0.126 Uiso 1 1 calc R U . . .
C167 C -0.3036(16) 0.3985(7) 0.9028(9) 0.116(13) Uani 1 1 d G . . . .
H167 H -0.294593 0.402072 0.950411 0.140 Uiso 1 1 calc R U . . .
C162 C -0.2278(12) 0.3917(6) 0.8634(11) 0.094(7) Uani 1 1 d G . . . .
C163 C -0.2410(15) 0.3865(6) 0.7938(11) 0.100(9) Uani 1 1 d G . . . .
H163 H -0.189198 0.381894 0.766833 0.120 Uiso 1 1 calc R U . . .
C58 C 0.0787(17) 0.4384(7) 0.2016(16) 0.082(5) Uani 1 1 d . . . . .
H58 H 0.060770 0.436916 0.154438 0.098 Uiso 1 1 calc R U . . .
C12 C -0.2865(10) 0.5299(4) 0.7840(9) 0.074(4) Uani 1 1 d G U . . .
H12 H -0.344165 0.521815 0.794891 0.088 Uiso 1 1 calc R U . . .
C13 C -0.2372(13) 0.5208(4) 0.7282(9) 0.081(5) Uani 1 1 d G . . . .
H13 H -0.261177 0.506463 0.701109 0.097 Uiso 1 1 calc R U . . .
C8 C -0.1527(13) 0.5326(5) 0.7122(9) 0.093(6) Uani 1 1 d DG U . . .
C9 C -0.1176(12) 0.5535(5) 0.7520(12) 0.091(6) Uani 1 1 d G U . . .
H9 H -0.059895 0.561543 0.741017 0.109 Uiso 1 1 calc R U . . .
C10 C -0.1669(14) 0.5626(4) 0.8077(11) 0.093(6) Uani 1 1 d G U . . .
H10 H -0.142881 0.576895 0.834799 0.112 Uiso 1 1 calc R U . . .
C11 C -0.2513(12) 0.5508(4) 0.8237(8) 0.076(5) Uani 1 1 d G U . . .
C28 C 0.324(2) 0.5105(7) 0.9503(16) 0.080(7) Uani 1 1 d . U . . .
H28A H 0.340089 0.528081 0.970420 0.096 Uiso 1 1 calc R U . . .
H28B H 0.341135 0.496654 0.984631 0.096 Uiso 1 1 calc R U . . .
N18 N 0.051(2) 0.6259(9) 1.301(3) 0.132(7) Uani 1 1 d . . . . .
H18A H 0.112544 0.621712 1.323642 0.158 Uiso 1 1 calc R U . . .
C60 C 0.101(3) 0.4213(10) 0.315(2) 0.104(8) Uani 1 1 d . . . . .
H60 H 0.103561 0.406585 0.346214 0.125 Uiso 1 1 calc R U . . .
C44 C 0.675(2) 0.4031(9) 0.0911(17) 0.096(6) Uani 1 1 d . . . . .
H44 H 0.724066 0.390709 0.098890 0.115 Uiso 1 1 calc R U . . .
C79 C 0.6290(10) 0.4381(5) 0.3270(9) 0.093(6) Uani 1 1 d G . . . .
H79 H 0.573917 0.429250 0.340375 0.111 Uiso 1 1 calc R U . . .
C81 C 0.6795(11) 0.4284(4) 0.2725(9) 0.090(6) Uani 1 1 d G . . . .
H81 H 0.658824 0.412910 0.248651 0.107 Uiso 1 1 calc R U . . .
C80 C 0.7601(10) 0.4414(5) 0.2529(8) 0.090(6) Uani 1 1 d DG . . . .
C83 C 0.7903(11) 0.4642(5) 0.2877(10) 0.114(9) Uani 1 1 d G . . . .
H83 H 0.845417 0.473053 0.274327 0.137 Uiso 1 1 calc R U . . .
C82 C 0.7399(13) 0.4739(4) 0.3422(10) 0.098(7) Uani 1 1 d G . . . .
H82 H 0.760512 0.489393 0.366051 0.118 Uiso 1 1 calc R U . . .
C78 C 0.6592(11) 0.4609(5) 0.3618(9) 0.090(6) Uani 1 1 d G . . . .
C61 C 0.130(3) 0.4433(9) 0.3396(19) 0.099(7) Uani 1 1 d . . . . .
H61 H 0.138306 0.446082 0.387573 0.118 Uiso 1 1 calc R U . . .
Cl19 Cl -0.6021(13) 0.3647(4) 0.6274(13) 0.181(7) Uani 1 1 d . . . . .
C46 C 0.519(2) 0.4138(9) 0.0457(17) 0.097(6) Uani 1 1 d . . . . .
H46 H 0.463056 0.407889 0.023868 0.116 Uiso 1 1 calc R U . . .
C88 C -0.485(2) 0.5411(9) 1.360(2) 0.099(10) Uani 1 1 d . . . . .
H88 H -0.502788 0.535444 1.404005 0.119 Uiso 1 1 calc R U . . .
N20 N -0.465(2) 0.3256(8) 0.804(2) 0.134(8) Uani 1 1 d D . . . .
H20 H -0.490004 0.306988 0.803726 0.161 Uiso 1 1 calc R U . . .
C27 C 0.168(2) 0.4897(7) 0.9530(17) 0.081(5) Uani 1 1 d . U . . .
H27 H 0.198865 0.475829 0.978081 0.098 Uiso 1 1 calc R U . . .
C122 C -0.257(3) 0.6114(9) 1.283(2) 0.107(9) Uani 1 1 d . . . . .
H122 H -0.309555 0.618245 1.306105 0.128 Uiso 1 1 calc R U . . .
N22 N 0.008(4) 0.2755(10) 0.786(3) 0.155(9) Uani 1 1 d . . . . .
H22A H 0.062273 0.271784 0.818065 0.185 Uiso 1 1 calc R U . . .
C45 C 0.588(3) 0.3954(10) 0.064(2) 0.110(9) Uani 1 1 d . . . . .
H45 H 0.575902 0.376951 0.057661 0.132 Uiso 1 1 calc R U . . .
C149 C 0.0537(19) 0.3308(4) 0.8920(14) 0.132(10) Uani 1 1 d G . . . .
H149 H 0.054422 0.317831 0.927513 0.159 Uiso 1 1 calc R U . . .
C148 C 0.0030(15) 0.3262(4) 0.8313(16) 0.140(10) Uani 1 1 d DG . . . .
C153 C 0.0019(17) 0.3452(6) 0.7794(13) 0.118(8) Uani 1 1 d G . . . .
H153 H -0.032777 0.342044 0.737910 0.141 Uiso 1 1 calc R U . . .
C152 C 0.0516(17) 0.3688(5) 0.7882(11) 0.121(8) Uani 1 1 d DG . . . .
H152 H 0.050873 0.381774 0.752739 0.145 Uiso 1 1 calc R U . . .
C151 C 0.1023(13) 0.3734(4) 0.8489(12) 0.112(7) Uani 1 1 d DG . . . .
C150 C 0.1034(17) 0.3544(5) 0.9008(11) 0.123(8) Uani 1 1 d DG . . . .
H150 H 0.138074 0.357561 0.942342 0.147 Uiso 1 1 calc R U . . .
C14 C -0.307(2) 0.5614(6) 0.8855(14) 0.074(5) Uani 1 1 d . U . . .
H14A H -0.301458 0.581024 0.886941 0.089 Uiso 1 1 calc R U . . .
H14B H -0.374126 0.557099 0.877235 0.089 Uiso 1 1 calc R U . . .
C154 C 0.1536(18) 0.3978(5) 0.8579(18) 0.117(7) Uani 1 1 d D . . . .
H15A H 0.182346 0.402193 0.813703 0.140 Uiso 1 1 calc R U . . .
H15B H 0.205241 0.394524 0.891718 0.140 Uiso 1 1 calc DR U . . .
C119 C 0.000(2) 0.6029(10) 1.309(3) 0.118(8) Uani 1 1 d D . . . .
H11A H -0.003020 0.599235 1.358810 0.141 Uiso 1 1 calc R U . . .
H11B H 0.035305 0.588136 1.288505 0.141 Uiso 1 1 calc R U . . .
C63 C 0.2945(18) 0.4875(9) 0.3333(17) 0.089(5) Uani 1 1 d . . . . .
H63A H 0.322342 0.505561 0.333140 0.107 Uiso 1 1 calc R U . . .
H63B H 0.318521 0.477814 0.293286 0.107 Uiso 1 1 calc R U . . .
C92 C -0.5949(14) 0.6201(5) 1.2222(15) 0.115(7) Uani 1 1 d DG . . . .
C97 C -0.5993(19) 0.6346(7) 1.1613(12) 0.128(9) Uani 1 1 d G . . . .
H97 H -0.634564 0.627967 1.122937 0.154 Uiso 1 1 calc R U . . .
C96 C -0.552(2) 0.6587(7) 1.1566(15) 0.141(10) Uani 1 1 d G . . . .
H96 H -0.555203 0.668551 1.115065 0.170 Uiso 1 1 calc R U . . .
C95 C -0.501(2) 0.6683(5) 1.213(2) 0.148(10) Uani 1 1 d DG . . . .
C94 C -0.4961(17) 0.6539(7) 1.2736(16) 0.121(7) Uani 1 1 d G . . . .
H94 H -0.460865 0.660490 1.312028 0.146 Uiso 1 1 calc R U . . .
C93 C -0.5433(18) 0.6298(6) 1.2783(12) 0.134(10) Uani 1 1 d G . . . .
H93 H -0.540227 0.619906 1.319902 0.160 Uiso 1 1 calc R U . . .
C121 C -0.173(2) 0.6104(8) 1.315(3) 0.103(8) Uani 1 1 d . . . . .
H121 H -0.166754 0.615799 1.361658 0.124 Uiso 1 1 calc R U . . .
C126 C -0.362(2) 0.6030(9) 1.176(2) 0.105(6) Uani 1 1 d . . . . .
H12B H -0.404139 0.614720 1.201414 0.126 Uiso 1 1 calc R U . . .
H12C H -0.353038 0.611199 1.130350 0.126 Uiso 1 1 calc R U . . .
C120 C -0.093(2) 0.6017(8) 1.281(3) 0.105(7) Uani 1 1 d D . . . .
C141 C 0.002(3) 0.2726(8) 0.657(3) 0.182(15) Uani 1 1 d DG . . . .
C146 C 0.047(3) 0.2829(9) 0.715(2) 0.148(9) Uani 1 1 d G . . . .
C145 C 0.122(3) 0.3000(9) 0.709(2) 0.163(15) Uani 1 1 d G . . . .
H145 H 0.152725 0.307036 0.749216 0.196 Uiso 1 1 calc R U . . .
C144 C 0.154(3) 0.3067(8) 0.645(2) 0.151(13) Uani 1 1 d G . . . .
H144 H 0.205664 0.318354 0.640588 0.181 Uiso 1 1 calc R U . . .
C143 C 0.110(3) 0.2964(10) 0.5861(19) 0.18(2) Uani 1 1 d G . . . .
H143 H 0.131016 0.300957 0.542038 0.222 Uiso 1 1 calc R U . . .
C142 C 0.034(3) 0.2793(11) 0.592(2) 0.18(2) Uani 1 1 d G . . . .
H142 H 0.003428 0.272243 0.552116 0.218 Uiso 1 1 calc R U . . .
C48 C 0.6125(17) 0.4488(8) 0.0926(14) 0.082(4) Uani 1 1 d . U . . .
C112 C -0.131(3) 0.6694(10) 1.217(4) 0.138(11) Uani 1 1 d . . . . .
H11C H -0.157151 0.651221 1.222304 0.166 Uiso 1 1 calc R U . . .
H11D H -0.132834 0.674223 1.168002 0.166 Uiso 1 1 calc R U . . .
C140 C -0.158(4) 0.2558(15) 0.642(4) 0.173(11) Uani 1 1 d D . . . .
H14C H -0.192317 0.238748 0.638605 0.207 Uiso 1 1 calc R U . . .
H14D H -0.149607 0.262620 0.595202 0.207 Uiso 1 1 calc R U . . .
C168 C -0.500(3) 0.3996(11) 0.769(3) 0.125(8) Uani 1 1 d . . . . .
H16C H -0.492462 0.404868 0.720950 0.150 Uiso 1 1 calc R U . . .
H16D H -0.531878 0.414307 0.793134 0.150 Uiso 1 1 calc R U . . .
C89 C -0.547(2) 0.5492(10) 1.309(2) 0.111(11) Uani 1 1 d . . . . .
H89 H -0.609098 0.542401 1.308635 0.133 Uiso 1 1 calc R U . . .
C133 C -0.365(3) 0.3235(12) 0.825(3) 0.147(11) Uani 1 1 d D . . . .
H13A H -0.338929 0.341541 0.832532 0.176 Uiso 1 1 calc R U . . .
H13B H -0.359575 0.313762 0.869525 0.176 Uiso 1 1 calc R U . . .
N4 N -0.1228(14) 0.5142(5) 0.9627(11) 0.070(5) Uani 1 1 d . U . . .
H4A H -0.098526 0.502508 1.000805 0.084 Uiso 1 1 calc R U . . .
C147 C -0.052(2) 0.3013(7) 0.819(3) 0.138(9) Uani 1 1 d D . . . .
H14E H -0.104574 0.305439 0.786679 0.165 Uiso 1 1 calc R U . . .
H14F H -0.078225 0.295521 0.862569 0.165 Uiso 1 1 calc R U . . .
C47 C 0.5308(18) 0.4376(9) 0.0575(16) 0.090(6) Uani 1 1 d . . . . .
H47 H 0.482854 0.449514 0.042574 0.108 Uiso 1 1 calc R U . . .
Pd8 Pd -0.4372(4) 0.75385(11) 1.2187(4) 0.175(2) Uani 1 1 d D . . . .
C98 C -0.458(3) 0.6935(6) 1.205(4) 0.160(10) Uani 1 1 d D . . . .
H98A H -0.442973 0.695561 1.156050 0.192 Uiso 1 1 calc R U . . .
H98B H -0.397411 0.693097 1.231258 0.192 Uiso 1 1 calc R U . . .
Cl16 Cl -0.3521(15) 0.7922(4) 1.2133(15) 0.195(8) Uani 1 1 d . . . . .
Cl15 Cl -0.466(3) 0.7485(7) 1.1004(17) 0.279(15) Uani 1 1 d . . . . .
C55 C 0.423(2) 0.5058(9) 0.1379(17) 0.092(7) Uani 1 1 d . . . . .
H55 H 0.457609 0.521332 0.126667 0.110 Uiso 1 1 calc R U . . .
N15 N -0.510(4) 0.7183(9) 1.227(3) 0.174(9) Uani 1 1 d D . . . .
H15 H -0.565418 0.719814 1.194649 0.208 Uiso 1 1 calc R U . . .
C106 C -0.286(4) 0.7294(7) 1.323(3) 0.19(2) Uani 1 1 d G . . . .
C107 C -0.291(4) 0.7033(8) 1.346(3) 0.22(4) Uani 1 1 d G . . . .
H107 H -0.329279 0.699068 1.383672 0.266 Uiso 1 1 calc R U . . .
C108 C -0.241(4) 0.6833(6) 1.314(3) 0.18(2) Uani 1 1 d G . . . .
H108 H -0.244509 0.665494 1.330179 0.219 Uiso 1 1 calc R U . . .
C109 C -0.186(3) 0.6895(6) 1.259(3) 0.162(15) Uani 1 1 d G . . . .
C110 C -0.180(3) 0.7156(7) 1.236(2) 0.154(16) Uani 1 1 d G . . . .
H110 H -0.142466 0.719820 1.198050 0.184 Uiso 1 1 calc R U . . .
C111 C -0.231(3) 0.7356(5) 1.268(3) 0.144(13) Uani 1 1 d G . . . .
H111 H -0.227235 0.753395 1.251543 0.173 Uiso 1 1 calc R U . . .
C105 C -0.336(4) 0.7516(13) 1.358(5) 0.188(11) Uani 1 1 d D . . . .
H10B H -0.339619 0.747886 1.407353 0.225 Uiso 1 1 calc R U . . .
H10C H -0.302738 0.768576 1.351412 0.225 Uiso 1 1 calc R U . . .
N16 N -0.432(4) 0.7533(12) 1.3262(14) 0.185(9) Uani 1 1 d D . . . .
H16E H -0.455722 0.771301 1.339887 0.222 Uiso 1 1 calc R U . . .
C113 C 0.0282(18) 0.6539(6) 1.2029(19) 0.126(8) Uani 1 1 d G . . . .
C118 C 0.0726(19) 0.6318(7) 1.2318(15) 0.130(8) Uani 1 1 d G . . . .
C117 C 0.1299(17) 0.6160(5) 1.1922(19) 0.126(8) Uani 1 1 d G . . . .
H117 H 0.160287 0.600907 1.211882 0.152 Uiso 1 1 calc R U . . .
C116 C 0.1428(17) 0.6224(6) 1.1237(18) 0.127(9) Uani 1 1 d G . . . .
H116 H 0.181958 0.611613 1.096606 0.152 Uiso 1 1 calc R U . . .
C115 C 0.098(2) 0.6445(7) 1.0948(15) 0.140(11) Uani 1 1 d G . . . .
H115 H 0.107157 0.648832 1.048025 0.168 Uiso 1 1 calc R U . . .
C114 C 0.041(2) 0.6602(6) 1.134(2) 0.138(11) Uani 1 1 d G . . . .
H114 H 0.010682 0.675346 1.114718 0.166 Uiso 1 1 calc R U . . .
C100 C -0.622(4) 0.7011(10) 1.319(3) 0.189(6) Uani 1 1 d G U . . .
H100 H -0.650875 0.689352 1.285912 0.226 Uiso 1 1 calc R U . . .
C101 C -0.655(3) 0.7021(9) 1.385(3) 0.189(6) Uani 1 1 d G U . . .
H101 H -0.705052 0.691079 1.397914 0.226 Uiso 1 1 calc R U . . .
C102 C -0.613(4) 0.7192(11) 1.433(2) 0.189(6) Uani 1 1 d G U . . .
H102 H -0.634782 0.719944 1.478308 0.226 Uiso 1 1 calc R U . . .
C103 C -0.539(4) 0.7354(9) 1.414(3) 0.189(6) Uani 1 1 d G U . . .
H103 H -0.510335 0.747080 1.446701 0.226 Uiso 1 1 calc R U . . .
C104 C -0.507(3) 0.7343(10) 1.348(3) 0.188(6) Uani 1 1 d G U . . .
C99 C -0.548(4) 0.7172(11) 1.300(2) 0.188(6) Uani 1 1 d G U . . .
C137 C -0.220(3) 0.2771(7) 0.685(2) 0.183(18) Uani 1 1 d G . . . .
C138 C -0.213(3) 0.3046(8) 0.679(2) 0.146(12) Uani 1 1 d G . . . .
H138 H -0.177065 0.312223 0.643673 0.175 Uiso 1 1 calc R U . . .
C139 C -0.260(3) 0.3210(6) 0.724(2) 0.142(11) Uani 1 1 d G . . . .
H139 H -0.255257 0.339832 0.719826 0.170 Uiso 1 1 calc R U . . .
C134 C -0.312(3) 0.3099(7) 0.775(2) 0.163(14) Uani 1 1 d DG . . . .
C135 C -0.319(3) 0.2824(8) 0.782(2) 0.147(13) Uani 1 1 d G . . . .
H135 H -0.355011 0.274774 0.816661 0.177 Uiso 1 1 calc R U . . .
C136 C -0.272(3) 0.2660(6) 0.736(3) 0.154(14) Uani 1 1 d G . . . .
H136 H -0.276819 0.247166 0.740508 0.185 Uiso 1 1 calc R U . . .
O2G O -0.154(2) 0.5479(7) 0.3612(19) 0.067(8) Uani 0.5 1 d . U P A -1
O1G O -0.085(2) 0.5278(7) 1.2642(19) 0.066(8) Uani 0.5 1 d . U P B 1
C11G C -0.372(2) 0.4559(6) 0.7537(16) 0.079(6) Uani 1 1 d . U . . .
N1G N -0.333(2) 0.4469(8) 0.7047(17) 0.108(9) Uani 1 1 d . U . . .
N7 N 0.7758(13) 0.4443(4) 0.1276(10) 0.092(5) Uani 1 1 d D . . . .
H7 H 0.821098 0.439064 0.091856 0.110 Uiso 1 1 calc R U . . .
C10G C -0.006(4) 0.4076(18) 0.486(2) 0.153(12) Uani 0.91(3) 1 d D . P C 1
H10D H -0.052793 0.395070 0.464962 0.184 Uiso 0.91(3) 1 calc R U P C 1
H10E H -0.009101 0.425109 0.462530 0.184 Uiso 0.91(3) 1 calc R U P C 1
C4G C 0.096(3) 0.4075(11) 0.5647(18) 0.136(9) Uani 0.91(3) 1 d D . P C 1
C12G C -0.410(2) 0.4639(9) 0.8208(19) 0.094(8) Uani 1 1 d . U . . .
H12D H -0.449340 0.479618 0.814526 0.141 Uiso 1 1 calc R U . . .
H12E H -0.357924 0.468001 0.853083 0.141 Uiso 1 1 calc R U . . .
H12F H -0.446614 0.449182 0.838937 0.141 Uiso 1 1 calc R U . . .
C5G C 0.124(4) 0.4358(11) 0.551(3) 0.138(11) Uani 0.91(3) 1 d D . P C 1
H5GA H 0.167057 0.436200 0.512675 0.207 Uiso 0.91(3) 1 calc R U P C 1
H5GB H 0.153925 0.443455 0.591750 0.207 Uiso 0.91(3) 1 calc R U P C 1
H5GC H 0.067716 0.446168 0.538093 0.207 Uiso 0.91(3) 1 calc R U P C 1
C6G C 0.090(3) 0.3962(11) 0.4935(19) 0.139(9) Uani 0.91(3) 1 d D . P C 1
H6G H 0.138433 0.401620 0.459943 0.167 Uiso 0.91(3) 1 calc R U P C 1
O3G O 0.326(4) 0.7145(12) 1.137(3) 0.180(18) Uani 0.91(3) 1 d . U P C 1
C3G C -0.008(3) 0.4091(11) 0.563(2) 0.142(9) Uani 0.91(3) 1 d D . P C 1
H3G H -0.038114 0.425066 0.583651 0.171 Uiso 0.91(3) 1 calc R U P C 1
C9G C 0.151(5) 0.4015(17) 0.630(3) 0.159(16) Uani 0.91(3) 1 d D . P C 1
H9GA H 0.217779 0.401673 0.621115 0.238 Uiso 0.91(3) 1 calc R U P C 1
H9GB H 0.133104 0.383811 0.646820 0.238 Uiso 0.91(3) 1 calc R U P C 1
H9GC H 0.136947 0.414914 0.664695 0.238 Uiso 0.91(3) 1 calc R U P C 1
C2G C -0.044(4) 0.3823(12) 0.582(3) 0.153(12) Uani 0.91(3) 1 d D . P C 1
C7G C 0.091(5) 0.3678(12) 0.520(4) 0.167(14) Uani 0.91(3) 1 d D . P C 1
H7GA H 0.114089 0.355578 0.484108 0.200 Uiso 0.91(3) 1 calc R U P C 1
H7GB H 0.132023 0.366249 0.561137 0.200 Uiso 0.91(3) 1 calc R U P C 1
C8G C -0.008(5) 0.3611(15) 0.536(4) 0.178(17) Uani 0.91(3) 1 d D . P C 1
H8GA H -0.047406 0.360173 0.493557 0.214 Uiso 0.91(3) 1 calc R U P C 1
H8GB H -0.010683 0.343541 0.559371 0.214 Uiso 0.91(3) 1 calc R U P C 1
N21 N -0.063(4) 0.2505(11) 0.6746(15) 0.186(12) Uani 1 1 d D . . . .
H21 H -0.038674 0.233966 0.652555 0.224 Uiso 1 1 calc R U . . .
C1G C -0.112(4) 0.3760(16) 0.629(3) 0.139(13) Uani 0.91(3) 1 d D . P C 1
H1GA H -0.142575 0.389738 0.653165 0.167 Uiso 0.91(3) 1 calc R U P C 1
H1GB H -0.128212 0.357873 0.636721 0.167 Uiso 0.91(3) 1 calc R U P C 1
O3H O -0.112(9) 0.417(3) 0.540(7) 0.04(3) Uani 0.09(3) 1 d . U P C -1


_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
Pd2 Cl3 2.311(6) . ?
Pd2 Cl4 2.331(8) . ?
Pd2 N3 2.13(2) . ?
Pd2 N4 2.02(2) . ?
Pd4 Cl8 2.290(12) . ?
Pd4 Cl7 2.316(6) . ?
Pd4 N8 2.03(2) . ?
Pd4 N7 1.97(2) . ?
Pd5 Cl9 2.258(10) . ?
Pd5 Cl10 2.282(10) . ?
Pd5 N9 2.03(3) . ?
Pd5 N10 2.02(3) . ?
Pd1 Cl1 2.318(8) . ?
Pd1 Cl2 2.244(11) . ?
Pd1 N1 2.09(4) . ?
Pd1 N2 2.328(17) . ?
Pd6 Cl12 2.320(11) . ?
Pd6 Cl11 2.310(8) . ?
Pd6 N11 2.05(3) . ?
Pd6 N12 2.00(3) . ?
Pd12 Cl24 2.299(9) . ?
Pd12 Cl23 2.299(9) . ?
Pd12 N23 2.05(3) . ?
Pd12 N24 2.17(3) . ?
Pd3 Cl6 2.294(11) . ?
Pd3 Cl5 2.280(10) . ?
Pd3 N6 2.02(3) . ?
Pd3 N5 2.01(3) . ?
Pd7 Cl13 2.303(9) . ?
Pd7 Cl14 2.276(8) . ?
Pd7 N13 1.99(2) . ?
Pd7 N14 2.05(3) . ?
Pd10 Cl20 2.26(2) . ?
Pd10 N19 1.97(5) . ?
Pd10 Cl19 2.29(2) . ?
Pd10 N20 2.11(5) . ?
Pd9 Cl17 2.31(2) . ?
Pd9 Cl18 2.28(2) . ?
Pd9 N17 2.07(6) . ?
Pd9 N18 1.99(5) . ?
Pd11 Cl21 2.24(3) . ?
Pd11 Cl22 2.39(3) . ?
Pd11 N22 1.92(6) . ?
Pd11 N21 2.03(3) . ?
C62 C57 1.29(4) . ?
C62 N10 1.61(5) . ?
C62 C61 1.39(5) . ?
C132 C127 1.3900 . ?
C132 C131 1.3900 . ?
C132 N20 1.53(3) . ?
C127 C128 1.3900 . ?
C127 N19 1.55(5) . ?
C128 H128 0.9500 . ?
C128 C129 1.3900 . ?
C129 H129 0.9500 . ?
C129 C130 1.3900 . ?
C130 H130 0.9500 . ?
C130 C131 1.3900 . ?
C131 H131 0.9500 . ?
N6 H6 1.0000 . ?
N6 C34 1.55(5) . ?
N6 C35 1.56(4) . ?
N9 H9A 1.0000 . ?
N9 C57 1.44(5) . ?
N9 C56 1.54(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.39(5) . ?
C54 C55 1.38(4) . ?
N1 H1 1.0000 . ?
N1 C1 1.49(4) . ?
N1 C42 1.44(4) . ?
N2 H2 1.0000 . ?
N2 C6 1.49(2) . ?
N2 C7 1.50(2) . ?
N5 H5 1.0000 . ?
N5 C29 1.43(5) . ?
N5 C28 1.48(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.26(5) . ?
C38 C37 1.42(5) . ?
C53 C56 1.54(3) . ?
C53 C52 1.40(5) . ?
C57 C58 1.41(5) . ?
C43 C44 1.42(5) . ?
C43 C48 1.41(5) . ?
C43 N7 1.51(2) . ?
N23 H23A 1.0000 . ?
N23 C155 1.45(3) . ?
N23 C154 1.54(2) . ?
N11 H11 1.0000 . ?
N11 C71 1.54(4) . ?
N11 C70 1.53(4) . ?
C34 C29 1.40(5) . ?
C34 C33 1.28(5) . ?
N24 H24 1.0000 . ?
N24 C161 1.41(5) . ?
N24 C160 1.39(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C24 1.46(4) . ?
C21 N4 1.49(4) . ?
C51 H51 0.9500 . ?
C51 C50 1.50(5) . ?
C51 C52 1.38(4) . ?
N12 H12A 1.0000 . ?
N12 C76 1.41(3) . ?
N12 C77 1.54(4) . ?
N13 H13C 1.0000 . ?
N13 C85 1.49(4) . ?
N13 C126 1.49(5) . ?
N3 H3 1.0000 . ?
N3 C15 1.49(3) . ?
N3 C14 1.44(3) . ?
C24 C22 1.48(4) . ?
C24 C26 1.32(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.42(5) . ?
C30 C31 1.34(5) . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C66 C67 1.3900 . ?
C65 H65 0.9500 . ?
C65 C64 1.3900 . ?
C64 C69 1.3900 . ?
C64 C63 1.51(4) . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C67 1.3900 . ?
C67 C70 1.44(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.43(4) . ?
C36 C35 1.53(5) . ?
C36 C41 1.41(6) . ?
C36 C37 1.46(6) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2A 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3A 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5A 0.9500 . ?
C5 C6 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.40(4) . ?
C15 C20 1.3900 . ?
C15 C16 1.3900 . ?
C20 C19 1.3900 . ?
C20 N4 1.49(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
N14 H14 1.0000 . ?
N14 C90 1.54(4) . ?
N14 C91 1.51(2) . ?
C90 C85 1.38(4) . ?
C90 C89 1.39(5) . ?
C76 C71 1.3900 . ?
C76 C75 1.3900 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C23 H23 0.9500 . ?
C23 C25 1.32(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.35(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C39 1.53(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.45(5) . ?
N10 H10A 1.0000 . ?
N10 C63 1.49(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C161 H16A 0.9900 . ?
C161 H16B 0.9900 . ?
C161 C162 1.58(4) . ?
C124 H124 0.9500 . ?
C124 C123 1.47(5) . ?
C124 C125 1.50(5) . ?
C160 C155 1.3900 . ?
C160 C159 1.3900 . ?
C155 C156 1.3900 . ?
C156 H156 0.9500 . ?
C156 C157 1.3900 . ?
C157 H157 0.9500 . ?
C157 C158 1.3900 . ?
C158 H158 0.9500 . ?
C158 C159 1.3900 . ?
C159 H159 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.48(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C86 H86 0.9500 . ?
C86 C85 1.46(4) . ?
C86 C87 1.40(4) . ?
N8 H8 1.0000 . ?
N8 C49 1.62(4) . ?
N8 C48 1.41(5) . ?
N19 H19A 1.0000 . ?
N19 C168 1.71(7) . ?
C39 C40 1.49(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.43(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.24(5) . ?
C50 C49 1.52(4) . ?
C50 C55 1.38(5) . ?
C37 H37 0.9500 . ?
C25 C28 1.53(4) . ?
C25 C27 1.28(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C80 1.49(2) . ?
C84 N7 1.52(2) . ?
C40 H40 0.9500 . ?
C87 H87 0.9500 . ?
C87 C88 1.41(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.54(3) . ?
C123 C122 1.43(6) . ?
C123 C126 1.50(5) . ?
C32 H32 0.9500 . ?
N17 H17A 1.0000 . ?
N17 C112 1.50(7) . ?
N17 C113 1.51(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C125 H125 0.9500 . ?
C125 C120 1.45(6) . ?
C52 H52 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.49(5) . ?
C59 C60 1.37(5) . ?
C164 H164 0.9500 . ?
C164 C165 1.3900 . ?
C164 C163 1.3900 . ?
C165 C166 1.3900 . ?
C165 C168 1.50(5) . ?
C166 H166 0.9500 . ?
C166 C167 1.3900 . ?
C167 H167 0.9500 . ?
C167 C162 1.3900 . ?
C162 C163 1.3900 . ?
C163 H163 0.9500 . ?
C58 H58 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C12 C11 1.3900 . ?
C13 H13 0.9500 . ?
C13 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 C14 1.56(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N18 H18A 1.0000 . ?
N18 C119 1.38(6) . ?
N18 C118 1.43(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.27(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.39(5) . ?
C79 H79 0.9500 . ?
C79 C81 1.3900 . ?
C79 C78 1.3900 . ?
C81 H81 0.9500 . ?
C81 C80 1.3900 . ?
C80 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 C78 1.3900 . ?
C61 H61 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.39(6) . ?
C46 C47 1.23(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.38(5) . ?
N20 H20 1.0000 . ?
N20 C133 1.48(3) . ?
C27 H27 0.9500 . ?
C122 H122 0.9500 . ?
C122 C121 1.35(5) . ?
N22 H22A 1.0000 . ?
N22 C146 1.55(6) . ?
N22 C147 1.68(5) . ?
C45 H45 0.9500 . ?
C149 H149 0.9500 . ?
C149 C148 1.3900 . ?
C149 C150 1.3900 . ?
C148 C153 1.3900 . ?
C148 C147 1.49(3) . ?
C153 H153 0.9500 . ?
C153 C152 1.3900 . ?
C152 H152 0.9500 . ?
C152 C151 1.3900 . ?
C151 C150 1.3900 . ?
C151 C154 1.44(2) . ?
C150 H150 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C154 H15A 0.9900 . ?
C154 H15B 0.9900 . ?
C119 H11A 0.9900 . ?
C119 H11B 0.9900 . ?
C119 C120 1.42(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C92 C97 1.3900 . ?
C92 C93 1.3900 . ?
C97 H97 0.9500 . ?
C97 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C95 1.3900 . ?
C95 C94 1.3900 . ?
C95 C98 1.41(3) . ?
C94 H94 0.9500 . ?
C94 C93 1.3900 . ?
C93 H93 0.9500 . ?
C121 H121 0.9500 . ?
C121 C120 1.40(6) . ?
C126 H12B 0.9900 . ?
C126 H12C 0.9900 . ?
C141 C146 1.3900 . ?
C141 C142 1.3900 . ?
C141 N21 1.50(3) . ?
C146 C145 1.3900 . ?
C145 H145 0.9500 . ?
C145 C144 1.3900 . ?
C144 H144 0.9500 . ?
C144 C143 1.3900 . ?
C143 H143 0.9500 . ?
C143 C142 1.3900 . ?
C142 H142 0.9500 . ?
C48 C47 1.45(4) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C109 1.53(6) . ?
C140 H14C 0.9900 . ?
C140 H14D 0.9900 . ?
C140 C137 1.63(7) . ?
C140 N21 1.50(3) . ?
C168 H16C 0.9900 . ?
C168 H16D 0.9900 . ?
C89 H89 0.9500 . ?
C133 H13A 0.9900 . ?
C133 H13B 0.9900 . ?
C133 C134 1.42(3) . ?
N4 H4A 1.0000 . ?
C147 H14E 0.9900 . ?
C147 H14F 0.9900 . ?
C47 H47 0.9500 . ?
Pd8 Cl16 2.28(2) . ?
Pd8 Cl15 2.34(3) . ?
Pd8 N15 2.07(6) . ?
Pd8 N16 2.10(3) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 N15 1.52(3) . ?
C55 H55 0.9500 . ?
N15 H15 1.0000 . ?
N15 C99 1.54(7) . ?
C106 C107 1.3900 . ?
C106 C111 1.3900 . ?
C106 C105 1.50(8) . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C108 H108 0.9500 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 H111 0.9500 . ?
C105 H10B 0.9900 . ?
C105 H10C 0.9900 . ?
C105 N16 1.49(3) . ?
N16 H16E 1.0000 . ?
N16 C104 1.50(7) . ?
C113 C118 1.3900 . ?
C113 C114 1.3900 . ?
C118 C117 1.3900 . ?
C117 H117 0.9500 . ?
C117 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C115 1.3900 . ?
C115 H115 0.9500 . ?
C115 C114 1.3900 . ?
C114 H114 0.9500 . ?
C100 H100 0.9500 . ?
C100 C101 1.3900 . ?
C100 C99 1.3900 . ?
C101 H101 0.9500 . ?
C101 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C103 1.3900(11) . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
C104 C99 1.3900 . ?
C137 C138 1.3900 . ?
C137 C136 1.3900 . ?
C138 H138 0.9500 . ?
C138 C139 1.3900 . ?
C139 H139 0.9500 . ?
C139 C134 1.3900 . ?
C134 C135 1.3900 . ?
C135 H135 0.9500 . ?
C135 C136 1.3900 . ?
C136 H136 0.9500 . ?
C11G N1G 1.21(5) . ?
C11G C12G 1.49(5) . ?
N7 H7 1.0000 . ?
C10G H10D 0.9900 . ?
C10G H10E 0.9900 . ?
C10G C6G 1.50(3) . ?
C10G C3G 1.51(3) . ?
C10G O3H 1.92(14) . ?
C4G C5G 1.50(3) . ?
C4G C6G 1.50(3) . ?
C4G C3G 1.50(3) . ?
C4G C9G 1.51(3) . ?
C12G H12D 0.9800 . ?
C12G H12E 0.9800 . ?
C12G H12F 0.9800 . ?
C5G H5GA 0.9800 . ?
C5G H5GB 0.9800 . ?
C5G H5GC 0.9800 . ?
C6G H6G 1.0000 . ?
C6G C7G 1.51(3) . ?
C3G H3G 1.0000 . ?
C3G C2G 1.49(3) . ?
C3G O3H 1.58(13) . ?
C9G H9GA 0.9800 . ?
C9G H9GB 0.9800 . ?
C9G H9GC 0.9800 . ?
C2G C8G 1.49(3) . ?
C2G C1G 1.39(3) . ?
C7G H7GA 0.9900 . ?
C7G H7GB 0.9900 . ?
C7G C8G 1.51(3) . ?
C8G H8GA 0.9900 . ?
C8G H8GB 0.9900 . ?
N21 H21 1.0000 . ?
C1G H1GA 0.9500 . ?
C1G H1GB 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Pd2 Cl4 95.2(3) . . ?
N3 Pd2 Cl3 87.8(7) . . ?
N3 Pd2 Cl4 176.1(8) . . ?
N4 Pd2 Cl3 172.7(8) . . ?
N4 Pd2 Cl4 89.0(7) . . ?
N4 Pd2 N3 88.3(9) . . ?
Cl8 Pd4 Cl7 93.6(3) . . ?
N8 Pd4 Cl8 92.2(10) . . ?
N8 Pd4 Cl7 169.4(8) . . ?
N7 Pd4 Cl8 174.5(6) . . ?
N7 Pd4 Cl7 90.9(6) . . ?
N7 Pd4 N8 83.9(11) . . ?
Cl9 Pd5 Cl10 93.6(4) . . ?
N9 Pd5 Cl9 92.5(8) . . ?
N9 Pd5 Cl10 173.2(8) . . ?
N10 Pd5 Cl9 177.2(8) . . ?
N10 Pd5 Cl10 88.4(8) . . ?
N10 Pd5 N9 85.6(11) . . ?
Cl1 Pd1 N2 177.9(7) . . ?
Cl2 Pd1 Cl1 92.3(4) . . ?
Cl2 Pd1 N2 89.7(7) . . ?
N1 Pd1 Cl1 91.6(10) . . ?
N1 Pd1 Cl2 176.1(10) . . ?
N1 Pd1 N2 86.4(12) . . ?
Cl11 Pd6 Cl12 92.8(4) . . ?
N11 Pd6 Cl12 177.0(8) . . ?
N11 Pd6 Cl11 89.4(9) . . ?
N12 Pd6 Cl12 93.1(9) . . ?
N12 Pd6 Cl11 173.8(9) . . ?
N12 Pd6 N11 84.6(12) . . ?
Cl23 Pd12 Cl24 93.9(4) . . ?
N23 Pd12 Cl24 174.5(8) . . ?
N23 Pd12 Cl23 91.6(8) . . ?
N23 Pd12 N24 83.4(10) . . ?
N24 Pd12 Cl24 91.1(8) . . ?
N24 Pd12 Cl23 175.0(8) . . ?
Cl5 Pd3 Cl6 93.2(4) . . ?
N6 Pd3 Cl6 91.6(9) . . ?
N6 Pd3 Cl5 174.8(9) . . ?
N5 Pd3 Cl6 173.8(8) . . ?
N5 Pd3 Cl5 92.1(8) . . ?
N5 Pd3 N6 83.2(11) . . ?
Cl14 Pd7 Cl13 94.1(3) . . ?
N13 Pd7 Cl13 89.0(7) . . ?
N13 Pd7 Cl14 177.0(7) . . ?
N13 Pd7 N14 85.8(10) . . ?
N14 Pd7 Cl13 174.2(10) . . ?
N14 Pd7 Cl14 91.1(8) . . ?
Cl20 Pd10 Cl19 92.4(9) . . ?
N19 Pd10 Cl20 175.5(13) . . ?
N19 Pd10 Cl19 84.9(14) . . ?
N19 Pd10 N20 85.8(16) . . ?
N20 Pd10 Cl20 96.3(11) . . ?
N20 Pd10 Cl19 167.8(11) . . ?
Cl18 Pd9 Cl17 88.7(10) . . ?
N17 Pd9 Cl17 95.5(15) . . ?
N17 Pd9 Cl18 175.9(16) . . ?
N18 Pd9 Cl17 177.0(11) . . ?
N18 Pd9 Cl18 90.7(16) . . ?
N18 Pd9 N17 85(2) . . ?
Cl21 Pd11 Cl22 93.4(14) . . ?
N22 Pd11 Cl21 176(2) . . ?
N22 Pd11 Cl22 90(2) . . ?
N22 Pd11 N21 86(2) . . ?
N21 Pd11 Cl21 90.5(15) . . ?
N21 Pd11 Cl22 175.1(18) . . ?
C57 C62 N10 121(3) . . ?
C57 C62 C61 122(3) . . ?
C61 C62 N10 116(3) . . ?
C127 C132 C131 120.0 . . ?
C127 C132 N20 122(3) . . ?
C131 C132 N20 118(3) . . ?
C132 C127 N19 112(3) . . ?
C128 C127 C132 120.0 . . ?
C128 C127 N19 126(3) . . ?
C127 C128 H128 120.0 . . ?
C127 C128 C129 120.0 . . ?
C129 C128 H128 120.0 . . ?
C128 C129 H129 120.0 . . ?
C130 C129 C128 120.0 . . ?
C130 C129 H129 120.0 . . ?
C129 C130 H130 120.0 . . ?
C129 C130 C131 120.0 . . ?
C131 C130 H130 120.0 . . ?
C132 C131 H131 120.0 . . ?
C130 C131 C132 120.0 . . ?
C130 C131 H131 120.0 . . ?
Pd3 N6 H6 108.6 . . ?
C34 N6 Pd3 112(2) . . ?
C34 N6 H6 108.6 . . ?
C34 N6 C35 111(3) . . ?
C35 N6 Pd3 107(2) . . ?
C35 N6 H6 108.6 . . ?
Pd5 N9 H9A 104.9 . . ?
C57 N9 Pd5 112.1(18) . . ?
C57 N9 H9A 104.9 . . ?
C57 N9 C56 113(3) . . ?
C56 N9 Pd5 116(2) . . ?
C56 N9 H9A 104.9 . . ?
C53 C54 H54 121.3 . . ?
C55 C54 H54 121.3 . . ?
C55 C54 C53 117(3) . . ?
Pd1 N1 H1 105.7 . . ?
C1 N1 Pd1 109(2) . . ?
C1 N1 H1 105.7 . . ?
C42 N1 Pd1 116(2) . . ?
C42 N1 H1 105.7 . . ?
C42 N1 C1 114(3) . . ?
Pd1 N2 H2 113.0 . . ?
C6 N2 Pd1 93.4(14) . . ?
C6 N2 H2 113.0 . . ?
C6 N2 C7 120(3) . . ?
C7 N2 Pd1 101.7(13) . . ?
C7 N2 H2 113.0 . . ?
Pd3 N5 H5 105.1 . . ?
C29 N5 Pd3 110(2) . . ?
C29 N5 H5 105.1 . . ?
C29 N5 C28 112(3) . . ?
C28 N5 Pd3 118(2) . . ?
C28 N5 H5 105.1 . . ?
C39 C38 H38 116.1 . . ?
C39 C38 C37 128(4) . . ?
C37 C38 H38 116.1 . . ?
C54 C53 C56 116(3) . . ?
C54 C53 C52 120(3) . . ?
C52 C53 C56 124(3) . . ?
C62 C57 N9 116(3) . . ?
C62 C57 C58 122(3) . . ?
C58 C57 N9 122(3) . . ?
C44 C43 N7 126(3) . . ?
C48 C43 C44 121(3) . . ?
C48 C43 N7 113(3) . . ?
Pd12 N23 H23A 107.8 . . ?
C155 N23 Pd12 107.0(15) . . ?
C155 N23 H23A 107.8 . . ?
C155 N23 C154 115(2) . . ?
C154 N23 Pd12 111(2) . . ?
C154 N23 H23A 107.8 . . ?
Pd6 N11 H11 109.3 . . ?
C71 N11 Pd6 108.1(16) . . ?
C71 N11 H11 109.3 . . ?
C70 N11 Pd6 118(2) . . ?
C70 N11 H11 109.3 . . ?
C70 N11 C71 102(3) . . ?
C29 C34 N6 108(3) . . ?
C33 C34 N6 125(3) . . ?
C33 C34 C29 126(4) . . ?
Pd12 N24 H24 107.4 . . ?
C161 N24 Pd12 106(2) . . ?
C161 N24 H24 107.4 . . ?
C160 N24 Pd12 104.4(17) . . ?
C160 N24 H24 107.4 . . ?
C160 N24 C161 123(3) . . ?
H21A C21 H21B 107.6 . . ?
C24 C21 H21A 108.7 . . ?
C24 C21 H21B 108.7 . . ?
C24 C21 N4 114(2) . . ?
N4 C21 H21A 108.7 . . ?
N4 C21 H21B 108.7 . . ?
C50 C51 H51 123.7 . . ?
C52 C51 H51 123.7 . . ?
C52 C51 C50 113(3) . . ?
Pd6 N12 H12A 106.4 . . ?
C76 N12 Pd6 110.0(17) . . ?
C76 N12 H12A 106.4 . . ?
C76 N12 C77 117(3) . . ?
C77 N12 Pd6 110.3(17) . . ?
C77 N12 H12A 106.4 . . ?
Pd7 N13 H13C 107.5 . . ?
C85 N13 Pd7 105.1(17) . . ?
C85 N13 H13C 107.5 . . ?
C126 N13 Pd7 117(2) . . ?
C126 N13 H13C 107.5 . . ?
C126 N13 C85 112(3) . . ?
Pd2 N3 H3 109.0 . . ?
C15 N3 Pd2 100.1(13) . . ?
C15 N3 H3 109.0 . . ?
C14 N3 Pd2 116.3(19) . . ?
C14 N3 H3 109.0 . . ?
C14 N3 C15 113(2) . . ?
C21 C24 C22 121(3) . . ?
C26 C24 C21 117(3) . . ?
C26 C24 C22 121(3) . . ?
C29 C30 H30 118.4 . . ?
C31 C30 H30 118.4 . . ?
C31 C30 C29 123(4) . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 C69 120.0 . . ?
C65 C64 C63 125(2) . . ?
C69 C64 C63 115(2) . . ?
C64 C69 H69 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C66 C67 C70 114(2) . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C70 126(2) . . ?
C24 C22 H22 122.1 . . ?
C23 C22 C24 116(3) . . ?
C23 C22 H22 122.1 . . ?
C41 C36 C35 119(3) . . ?
C41 C36 C37 126(3) . . ?
C37 C36 C35 115(4) . . ?
C2 C1 N1 125(2) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 N1 115(2) . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C1 C6 N2 132.0(19) . . ?
C5 C6 N2 107.3(19) . . ?
C5 C6 C1 120.0 . . ?
C24 C26 H26 122.2 . . ?
C24 C26 C27 116(3) . . ?
C27 C26 H26 122.2 . . ?
C20 C15 N3 124.2(16) . . ?
C20 C15 C16 120.0 . . ?
C16 C15 N3 115.4(16) . . ?
C15 C20 N4 115.9(15) . . ?
C19 C20 C15 120.0 . . ?
C19 C20 N4 123.8(15) . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
N6 C35 H35A 109.2 . . ?
N6 C35 H35B 109.2 . . ?
C36 C35 N6 112(2) . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
Pd7 N14 H14 110.2 . . ?
C90 N14 Pd7 111.1(17) . . ?
C90 N14 H14 110.2 . . ?
C91 N14 Pd7 113(2) . . ?
C91 N14 H14 110.2 . . ?
C91 N14 C90 102(3) . . ?
C34 C29 N5 123(3) . . ?
C34 C29 C30 112(3) . . ?
C30 C29 N5 125(3) . . ?
C85 C90 N14 108(2) . . ?
C85 C90 C89 117(3) . . ?
C89 C90 N14 117(3) . . ?
C71 C76 N12 119.3(17) . . ?
C71 C76 C75 120.0 . . ?
C75 C76 N12 119.9(17) . . ?
C76 C71 N11 113.6(18) . . ?
C76 C71 C72 120.0 . . ?
C72 C71 N11 125.9(18) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C22 C23 H23 120.5 . . ?
C25 C23 C22 119(3) . . ?
C25 C23 H23 120.5 . . ?
C36 C41 H41 122.0 . . ?
C40 C41 C36 116(4) . . ?
C40 C41 H41 122.0 . . ?
N1 C42 H42A 109.0 . . ?
N1 C42 H42B 109.0 . . ?
N1 C42 C39 113(3) . . ?
H42A C42 H42B 107.8 . . ?
C39 C42 H42A 109.0 . . ?
C39 C42 H42B 109.0 . . ?
C34 C33 H33 122.0 . . ?
C34 C33 C32 116(3) . . ?
C32 C33 H33 122.0 . . ?
Pd5 N10 H10A 110.8 . . ?
C62 N10 Pd5 103.8(17) . . ?
C62 N10 H10A 110.8 . . ?
C63 N10 Pd5 111(2) . . ?
C63 N10 C62 110(3) . . ?
C63 N10 H10A 110.8 . . ?
N9 C56 H56A 109.7 . . ?
N9 C56 H56B 109.7 . . ?
C53 C56 N9 110(2) . . ?
C53 C56 H56A 109.7 . . ?
C53 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
N24 C161 H16A 110.0 . . ?
N24 C161 H16B 110.0 . . ?
N24 C161 C162 109(3) . . ?
H16A C161 H16B 108.3 . . ?
C162 C161 H16A 110.0 . . ?
C162 C161 H16B 110.0 . . ?
C123 C124 H124 125.4 . . ?
C123 C124 C125 109(4) . . ?
C125 C124 H124 125.4 . . ?
C155 C160 N24 120.1(15) . . ?
C155 C160 C159 120.0 . . ?
C159 C160 N24 119.5(16) . . ?
C160 C155 N23 119.3(16) . . ?
C160 C155 C156 120.0 . . ?
C156 C155 N23 120.6(17) . . ?
C155 C156 H156 120.0 . . ?
C157 C156 C155 120.0 . . ?
C157 C156 H156 120.0 . . ?
C156 C157 H157 120.0 . . ?
C156 C157 C158 120.0 . . ?
C158 C157 H157 120.0 . . ?
C157 C158 H158 120.0 . . ?
C159 C158 C157 120.0 . . ?
C159 C158 H158 120.0 . . ?
C160 C159 H159 120.0 . . ?
C158 C159 C160 120.0 . . ?
C158 C159 H159 120.0 . . ?
N2 C7 H7A 112.3 . . ?
N2 C7 H7B 112.3 . . ?
H7A C7 H7B 109.9 . . ?
C8 C7 N2 97.1(19) . . ?
C8 C7 H7A 112.3 . . ?
C8 C7 H7B 112.3 . . ?
N11 C70 H70A 108.6 . . ?
N11 C70 H70B 108.6 . . ?
C67 C70 N11 114(3) . . ?
C67 C70 H70A 108.6 . . ?
C67 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
C85 C86 H86 121.4 . . ?
C87 C86 H86 121.4 . . ?
C87 C86 C85 117(2) . . ?
Pd4 N8 H8 108.6 . . ?
C49 N8 Pd4 109.1(18) . . ?
C49 N8 H8 108.6 . . ?
C48 N8 Pd4 109.9(19) . . ?
C48 N8 H8 108.6 . . ?
C48 N8 C49 112(2) . . ?
C90 C85 N13 122(3) . . ?
C90 C85 C86 116(2) . . ?
C86 C85 N13 120(2) . . ?
Pd10 N19 H19A 109.7 . . ?
C127 N19 Pd10 114(3) . . ?
C127 N19 H19A 109.7 . . ?
C127 N19 C168 103(3) . . ?
C168 N19 Pd10 111(3) . . ?
C168 N19 H19A 109.7 . . ?
C38 C39 C42 123(4) . . ?
C38 C39 C40 119(4) . . ?
C40 C39 C42 119(4) . . ?
N14 C91 H91A 108.2 . . ?
N14 C91 H91B 108.2 . . ?
H91A C91 H91B 107.4 . . ?
C92 C91 N14 116.3(19) . . ?
C92 C91 H91A 108.2 . . ?
C92 C91 H91B 108.2 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 121(4) . . ?
C32 C31 H31 119.6 . . ?
C51 C50 C49 115(3) . . ?
C55 C50 C51 119(3) . . ?
C55 C50 C49 125(3) . . ?
C38 C37 C36 110(4) . . ?
C38 C37 H37 124.8 . . ?
C36 C37 H37 124.8 . . ?
C23 C25 C28 115(3) . . ?
C27 C25 C23 121(3) . . ?
C27 C25 C28 122(3) . . ?
H84A C84 H84B 108.2 . . ?
C80 C84 H84A 109.7 . . ?
C80 C84 H84B 109.7 . . ?
C80 C84 N7 110(2) . . ?
N7 C84 H84A 109.7 . . ?
N7 C84 H84B 109.7 . . ?
C41 C40 C39 121(4) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C86 C87 H87 117.8 . . ?
C86 C87 C88 124(3) . . ?
C88 C87 H87 117.8 . . ?
N12 C77 H77A 107.8 . . ?
N12 C77 H77B 107.8 . . ?
N12 C77 C78 118(2) . . ?
H77A C77 H77B 107.2 . . ?
C78 C77 H77A 107.8 . . ?
C78 C77 H77B 107.8 . . ?
C124 C123 C126 112(4) . . ?
C122 C123 C124 126(3) . . ?
C122 C123 C126 122(3) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 C33 122(4) . . ?
C31 C32 H32 119.1 . . ?
Pd9 N17 H17A 106.2 . . ?
C112 N17 Pd9 127(4) . . ?
C112 N17 H17A 106.2 . . ?
C112 N17 C113 108(4) . . ?
C113 N17 Pd9 102(3) . . ?
C113 N17 H17A 106.2 . . ?
N8 C49 H49A 109.8 . . ?
N8 C49 H49B 109.8 . . ?
C50 C49 N8 109(2) . . ?
C50 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
H49A C49 H49B 108.3 . . ?
C124 C125 H125 117.9 . . ?
C120 C125 C124 124(3) . . ?
C120 C125 H125 117.9 . . ?
C53 C52 H52 116.8 . . ?
C51 C52 C53 126(4) . . ?
C51 C52 H52 116.8 . . ?
C58 C59 H59 123.1 . . ?
C60 C59 H59 123.1 . . ?
C60 C59 C58 114(4) . . ?
C165 C164 H164 120.0 . . ?
C165 C164 C163 120.0 . . ?
C163 C164 H164 120.0 . . ?
C164 C165 C166 120.0 . . ?
C164 C165 C168 120(3) . . ?
C166 C165 C168 119(3) . . ?
C165 C166 H166 120.0 . . ?
C167 C166 C165 120.0 . . ?
C167 C166 H166 120.0 . . ?
C166 C167 H167 120.0 . . ?
C166 C167 C162 120.0 . . ?
C162 C167 H167 120.0 . . ?
C167 C162 C161 117.9(19) . . ?
C163 C162 C161 122.1(19) . . ?
C163 C162 C167 120.0 . . ?
C164 C163 H163 120.0 . . ?
C162 C163 C164 120.0 . . ?
C162 C163 H163 120.0 . . ?
C57 C58 C59 116(3) . . ?
C57 C58 H58 122.1 . . ?
C59 C58 H58 122.1 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 C12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C13 C8 C7 125.8(19) . . ?
C13 C8 C9 120.0 . . ?
C9 C8 C7 114.0(19) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C14 120.1(17) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 C14 119.9(17) . . ?
N5 C28 C25 111(2) . . ?
N5 C28 H28A 109.3 . . ?
N5 C28 H28B 109.3 . . ?
C25 C28 H28A 109.3 . . ?
C25 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
Pd9 N18 H18A 104.0 . . ?
C119 N18 Pd9 121(4) . . ?
C119 N18 H18A 104.0 . . ?
C119 N18 C118 114(4) . . ?
C118 N18 Pd9 107(3) . . ?
C118 N18 H18A 104.0 . . ?
C59 C60 H60 116.0 . . ?
C61 C60 C59 128(4) . . ?
C61 C60 H60 116.0 . . ?
C43 C44 H44 121.8 . . ?
C45 C44 C43 116(4) . . ?
C45 C44 H44 121.8 . . ?
C81 C79 H79 120.0 . . ?
C81 C79 C78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C81 H81 120.0 . . ?
C80 C81 C79 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C80 C84 119.1(19) . . ?
C81 C80 C83 120.0 . . ?
C83 C80 C84 120.9(19) . . ?
C80 C83 H83 120.0 . . ?
C82 C83 C80 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C78 C82 C83 120.0 . . ?
C78 C82 H82 120.0 . . ?
C79 C78 C77 122.8(17) . . ?
C82 C78 C77 117.1(16) . . ?
C82 C78 C79 120.0 . . ?
C62 C61 H61 121.6 . . ?
C60 C61 C62 117(4) . . ?
C60 C61 H61 121.6 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C47 C46 C45 121(4) . . ?
C87 C88 H88 123.6 . . ?
C89 C88 C87 113(3) . . ?
C89 C88 H88 123.6 . . ?
Pd10 N20 H20 106.0 . . ?
C132 N20 Pd10 105(2) . . ?
C132 N20 H20 106.0 . . ?
C133 N20 Pd10 126(3) . . ?
C133 N20 C132 107(3) . . ?
C133 N20 H20 106.0 . . ?
C26 C27 H27 117.1 . . ?
C25 C27 C26 126(3) . . ?
C25 C27 H27 117.1 . . ?
C123 C122 H122 119.9 . . ?
C121 C122 C123 120(4) . . ?
C121 C122 H122 119.9 . . ?
Pd11 N22 H22A 107.7 . . ?
C146 N22 Pd11 109(4) . . ?
C146 N22 H22A 107.7 . . ?
C146 N22 C147 110(4) . . ?
C147 N22 Pd11 114(3) . . ?
C147 N22 H22A 107.7 . . ?
C44 C45 C46 122(4) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C148 C149 H149 120.0 . . ?
C148 C149 C150 120.0 . . ?
C150 C149 H149 120.0 . . ?
C149 C148 C153 120.0 . . ?
C149 C148 C147 123(3) . . ?
C153 C148 C147 117(3) . . ?
C148 C153 H153 120.0 . . ?
C148 C153 C152 120.0 . . ?
C152 C153 H153 120.0 . . ?
C153 C152 H152 120.0 . . ?
C153 C152 C151 120.0 . . ?
C151 C152 H152 120.0 . . ?
C152 C151 C154 119.9(6) . . ?
C150 C151 C152 120.0 . . ?
C150 C151 C154 120.1(6) . . ?
C149 C150 H150 120.0 . . ?
C151 C150 C149 120.0 . . ?
C151 C150 H150 120.0 . . ?
N3 C14 C11 115(2) . . ?
N3 C14 H14A 108.5 . . ?
N3 C14 H14B 108.5 . . ?
C11 C14 H14A 108.5 . . ?
C11 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N23 C154 H15A 107.9 . . ?
N23 C154 H15B 107.9 . . ?
C151 C154 N23 117.7(17) . . ?
C151 C154 H15A 107.9 . . ?
C151 C154 H15B 107.9 . . ?
H15A C154 H15B 107.2 . . ?
N18 C119 H11A 107.6 . . ?
N18 C119 H11B 107.6 . . ?
N18 C119 C120 119(4) . . ?
H11A C119 H11B 107.0 . . ?
C120 C119 H11A 107.6 . . ?
C120 C119 H11B 107.6 . . ?
C64 C63 H63A 108.2 . . ?
C64 C63 H63B 108.2 . . ?
N10 C63 C64 117(2) . . ?
N10 C63 H63A 108.2 . . ?
N10 C63 H63B 108.2 . . ?
H63A C63 H63B 107.3 . . ?
C97 C92 C91 115(3) . . ?
C97 C92 C93 120.0 . . ?
C93 C92 C91 125(3) . . ?
C92 C97 H97 120.0 . . ?
C96 C97 C92 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 C98 117(4) . . ?
C94 C95 C98 123(4) . . ?
C95 C94 H94 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C122 C121 H121 119.1 . . ?
C122 C121 C120 122(4) . . ?
C120 C121 H121 119.1 . . ?
N13 C126 C123 116(3) . . ?
N13 C126 H12B 108.2 . . ?
N13 C126 H12C 108.2 . . ?
C123 C126 H12B 108.2 . . ?
C123 C126 H12C 108.2 . . ?
H12B C126 H12C 107.4 . . ?
C119 C120 C125 116(4) . . ?
C121 C120 C125 119(3) . . ?
C121 C120 C119 125(4) . . ?
C146 C141 C142 120.0 . . ?
C146 C141 N21 111(4) . . ?
C142 C141 N21 128(4) . . ?
C141 C146 N22 118(4) . . ?
C141 C146 C145 120.0 . . ?
C145 C146 N22 122(4) . . ?
C146 C145 H145 120.0 . . ?
C146 C145 C144 120.0 . . ?
C144 C145 H145 120.0 . . ?
C145 C144 H144 120.0 . . ?
C143 C144 C145 120.0 . . ?
C143 C144 H144 120.0 . . ?
C144 C143 H143 120.0 . . ?
C144 C143 C142 120.0 . . ?
C142 C143 H143 120.0 . . ?
C141 C142 H142 120.0 . . ?
C143 C142 C141 120.0 . . ?
C143 C142 H142 120.0 . . ?
C43 C48 C47 115(3) . . ?
N8 C48 C43 118(3) . . ?
N8 C48 C47 127(3) . . ?
N17 C112 H11C 110.9 . . ?
N17 C112 H11D 110.9 . . ?
N17 C112 C109 104(5) . . ?
H11C C112 H11D 108.9 . . ?
C109 C112 H11C 110.9 . . ?
C109 C112 H11D 110.9 . . ?
H14C C140 H14D 107.7 . . ?
C137 C140 H14C 108.8 . . ?
C137 C140 H14D 108.8 . . ?
N21 C140 H14C 108.8 . . ?
N21 C140 H14D 108.8 . . ?
N21 C140 C137 114(5) . . ?
N19 C168 H16C 109.6 . . ?
N19 C168 H16D 109.6 . . ?
C165 C168 N19 110(4) . . ?
C165 C168 H16C 109.6 . . ?
C165 C168 H16D 109.6 . . ?
H16C C168 H16D 108.1 . . ?
C90 C89 H89 118.9 . . ?
C88 C89 C90 122(4) . . ?
C88 C89 H89 118.9 . . ?
N20 C133 H13A 109.3 . . ?
N20 C133 H13B 109.3 . . ?
H13A C133 H13B 108.0 . . ?
C134 C133 N20 112(3) . . ?
C134 C133 H13A 109.3 . . ?
C134 C133 H13B 109.3 . . ?
Pd2 N4 H4A 106.0 . . ?
C21 N4 Pd2 116.5(16) . . ?
C21 N4 C20 116(2) . . ?
C21 N4 H4A 106.0 . . ?
C20 N4 Pd2 105.5(14) . . ?
C20 N4 H4A 106.0 . . ?
N22 C147 H14E 108.3 . . ?
N22 C147 H14F 108.3 . . ?
C148 C147 N22 116(2) . . ?
C148 C147 H14E 108.3 . . ?
C148 C147 H14F 108.3 . . ?
H14E C147 H14F 107.4 . . ?
C46 C47 C48 125(3) . . ?
C46 C47 H47 117.7 . . ?
C48 C47 H47 117.7 . . ?
Cl16 Pd8 Cl15 97.4(14) . . ?
N15 Pd8 Cl16 177.3(18) . . ?
N15 Pd8 Cl15 84(2) . . ?
N15 Pd8 N16 85(3) . . ?
N16 Pd8 Cl16 93.1(19) . . ?
N16 Pd8 Cl15 169(2) . . ?
C95 C98 H98A 107.6 . . ?
C95 C98 H98B 107.6 . . ?
C95 C98 N15 119(4) . . ?
H98A C98 H98B 107.0 . . ?
N15 C98 H98A 107.6 . . ?
N15 C98 H98B 107.6 . . ?
C54 C55 H55 117.9 . . ?
C50 C55 C54 124(4) . . ?
C50 C55 H55 117.9 . . ?
Pd8 N15 H15 106.2 . . ?
C98 N15 Pd8 116(3) . . ?
C98 N15 H15 106.2 . . ?
C98 N15 C99 115(5) . . ?
C99 N15 Pd8 107(4) . . ?
C99 N15 H15 106.2 . . ?
C107 C106 C111 120.0 . . ?
C107 C106 C105 121(4) . . ?
C111 C106 C105 119(4) . . ?
C106 C107 H107 120.0 . . ?
C106 C107 C108 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 H108 120.0 . . ?
C107 C108 C109 120.0 . . ?
C109 C108 H108 120.0 . . ?
C108 C109 C112 125(3) . . ?
C108 C109 C110 120.0 . . ?
C110 C109 C112 115(3) . . ?
C109 C110 H110 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H110 120.0 . . ?
C106 C111 H111 120.0 . . ?
C110 C111 C106 120.0 . . ?
C110 C111 H111 120.0 . . ?
C106 C105 H10B 110.1 . . ?
C106 C105 H10C 110.1 . . ?
H10B C105 H10C 108.4 . . ?
N16 C105 C106 108(6) . . ?
N16 C105 H10B 110.1 . . ?
N16 C105 H10C 110.1 . . ?
Pd8 N16 H16E 104.8 . . ?
C105 N16 Pd8 114(5) . . ?
C105 N16 H16E 104.8 . . ?
C105 N16 C104 120(5) . . ?
C104 N16 Pd8 106(4) . . ?
C104 N16 H16E 104.8 . . ?
C118 C113 N17 119(3) . . ?
C118 C113 C114 120.0 . . ?
C114 C113 N17 121(3) . . ?
C113 C118 N18 116(3) . . ?
C117 C118 N18 124(3) . . ?
C117 C118 C113 120.0 . . ?
C118 C117 H117 120.0 . . ?
C118 C117 C116 120.0 . . ?
C116 C117 H117 120.0 . . ?
C117 C116 H116 120.0 . . ?
C115 C116 C117 120.0 . . ?
C115 C116 H116 120.0 . . ?
C116 C115 H115 120.0 . . ?
C116 C115 C114 120.0 . . ?
C114 C115 H115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C101 C100 H100 120.0 . . ?
C101 C100 C99 120.00(7) . . ?
C99 C100 H100 120.0 . . ?
C100 C101 H101 120.0 . . ?
C100 C101 C102 120.00(7) . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.00(7) . . ?
C104 C103 H103 120.0 . . ?
C103 C104 N16 120(4) . . ?
C99 C104 N16 120(4) . . ?
C99 C104 C103 120.00(8) . . ?
C100 C99 N15 124(5) . . ?
C104 C99 N15 116(5) . . ?
C104 C99 C100 120.0 . . ?
C138 C137 C140 125(4) . . ?
C138 C137 C136 120.0 . . ?
C136 C137 C140 115(4) . . ?
C137 C138 H138 120.0 . . ?
C139 C138 C137 120.0 . . ?
C139 C138 H138 120.0 . . ?
C138 C139 H139 120.0 . . ?
C134 C139 C138 120.0 . . ?
C134 C139 H139 120.0 . . ?
C139 C134 C133 128(4) . . ?
C135 C134 C133 112(4) . . ?
C135 C134 C139 120.0 . . ?
C134 C135 H135 120.0 . . ?
C134 C135 C136 120.0 . . ?
C136 C135 H135 120.0 . . ?
C137 C136 H136 120.0 . . ?
C135 C136 C137 120.0 . . ?
C135 C136 H136 120.0 . . ?
N1G C11G C12G 170(3) . . ?
Pd4 N7 H7 105.1 . . ?
C43 N7 Pd4 111.7(19) . . ?
C43 N7 C84 107(2) . . ?
C43 N7 H7 105.1 . . ?
C84 N7 Pd4 121(2) . . ?
C84 N7 H7 105.1 . . ?
H10D C10G H10E 111.2 . . ?
C6G C10G H10D 114.0 . . ?
C6G C10G H10E 114.0 . . ?
C6G C10G C3G 87.8(19) . . ?
C6G C10G O3H 140(5) . . ?
C3G C10G H10D 114.0 . . ?
C3G C10G H10E 114.0 . . ?
C3G C10G O3H 53(4) . . ?
O3H C10G H10D 81.1 . . ?
O3H C10G H10E 91.3 . . ?
C5G C4G C6G 101(4) . . ?
C5G C4G C3G 102(4) . . ?
C5G C4G C9G 102(5) . . ?
C6G C4G C3G 88.2(19) . . ?
C6G C4G C9G 136(5) . . ?
C3G C4G C9G 122(4) . . ?
C11G C12G H12D 109.5 . . ?
C11G C12G H12E 109.5 . . ?
C11G C12G H12F 109.5 . . ?
H12D C12G H12E 109.5 . . ?
H12D C12G H12F 109.5 . . ?
H12E C12G H12F 109.5 . . ?
C4G C5G H5GA 109.5 . . ?
C4G C5G H5GB 109.5 . . ?
C4G C5G H5GC 109.5 . . ?
H5GA C5G H5GB 109.5 . . ?
H5GA C5G H5GC 109.5 . . ?
H5GB C5G H5GC 109.5 . . ?
C10G C6G H6G 118.7 . . ?
C10G C6G C7G 113(6) . . ?
C4G C6G C10G 89(2) . . ?
C4G C6G H6G 118.7 . . ?
C4G C6G C7G 93(5) . . ?
C7G C6G H6G 118.7 . . ?
C10G C3G H3G 117.9 . . ?
C10G C3G O3H 77(6) . . ?
C4G C3G C10G 89(2) . . ?
C4G C3G H3G 117.9 . . ?
C4G C3G O3H 161(6) . . ?
C2G C3G C10G 103(5) . . ?
C2G C3G C4G 107(4) . . ?
C2G C3G H3G 117.9 . . ?
C2G C3G O3H 88(6) . . ?
O3H C3G H3G 61.2 . . ?
C4G C9G H9GA 109.5 . . ?
C4G C9G H9GB 109.5 . . ?
C4G C9G H9GC 109.5 . . ?
H9GA C9G H9GB 109.5 . . ?
H9GA C9G H9GC 109.5 . . ?
H9GB C9G H9GC 109.5 . . ?
C3G C2G C8G 112(5) . . ?
C1G C2G C3G 129(5) . . ?
C1G C2G C8G 119(5) . . ?
C6G C7G H7GA 110.4 . . ?
C6G C7G H7GB 110.4 . . ?
H7GA C7G H7GB 108.6 . . ?
C8G C7G C6G 107(5) . . ?
C8G C7G H7GA 110.4 . . ?
C8G C7G H7GB 110.4 . . ?
C2G C8G C7G 108(5) . . ?
C2G C8G H8GA 110.1 . . ?
C2G C8G H8GB 110.1 . . ?
C7G C8G H8GA 110.1 . . ?
C7G C8G H8GB 110.1 . . ?
H8GA C8G H8GB 108.4 . . ?
Pd11 N21 H21 106.7 . . ?
C141 N21 Pd11 112(3) . . ?
C141 N21 C140 109(5) . . ?
C141 N21 H21 106.7 . . ?
C140 N21 Pd11 114(4) . . ?
C140 N21 H21 106.7 . . ?
C2G C1G H1GA 120.0 . . ?
C2G C1G H1GB 120.0 . . ?
H1GA C1G H1GB 120.0 . . ?
C3G O3H C10G 50(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd2 N3 C15 C20 5(2) . . . . ?
Pd2 N3 C15 C16 -167.5(11) . . . . ?
Pd2 N3 C14 C11 -49(3) . . . . ?
Pd4 N8 C49 C50 166(3) . . . . ?
Pd4 N8 C48 C43 20(3) . . . . ?
Pd4 N8 C48 C47 -156(2) . . . . ?
Pd5 N9 C57 C62 -6(3) . . . . ?
Pd5 N9 C57 C58 169(2) . . . . ?
Pd5 N9 C56 C53 55(4) . . . . ?
Pd5 N10 C63 C64 165(2) . . . . ?
Pd1 N1 C1 C2 -170.2(19) . . . . ?
Pd1 N1 C1 C6 6(3) . . . . ?
Pd1 N1 C42 C39 -45(4) . . . . ?
Pd1 N2 C6 C1 -23(3) . . . . ?
Pd1 N2 C6 C5 167.1(15) . . . . ?
Pd1 N2 C7 C8 -170.7(18) . . . . ?
Pd6 N11 C71 C76 2(2) . . . . ?
Pd6 N11 C71 C72 174.0(13) . . . . ?
Pd6 N11 C70 C67 29(4) . . . . ?
Pd6 N12 C76 C71 24(2) . . . . ?
Pd6 N12 C76 C75 -165.8(13) . . . . ?
Pd6 N12 C77 C78 175(2) . . . . ?
Pd12 N23 C155 C160 -10(2) . . . . ?
Pd12 N23 C155 C156 167.5(12) . . . . ?
Pd12 N23 C154 C151 55(2) . . . . ?
Pd12 N24 C161 C162 169.7(18) . . . . ?
Pd12 N24 C160 C155 22(3) . . . . ?
Pd12 N24 C160 C159 -164.9(11) . . . . ?
Pd3 N6 C34 C29 -15(3) . . . . ?
Pd3 N6 C34 C33 170(3) . . . . ?
Pd3 N6 C35 C36 -162(3) . . . . ?
Pd3 N5 C29 C34 7(3) . . . . ?
Pd3 N5 C29 C30 -170(2) . . . . ?
Pd3 N5 C28 C25 -48(3) . . . . ?
Pd7 N13 C85 C90 -33(5) . . . . ?
Pd7 N13 C85 C86 162(3) . . . . ?
Pd7 N13 C126 C123 -174(3) . . . . ?
Pd7 N14 C90 C85 -9(4) . . . . ?
Pd7 N14 C90 C89 -144(3) . . . . ?
Pd7 N14 C91 C92 -50(4) . . . . ?
Pd10 N19 C168 C165 -69(4) . . . . ?
Pd10 N20 C133 C134 -57(6) . . . . ?
Pd9 N17 C112 C109 66(5) . . . . ?
Pd9 N17 C113 C118 19(3) . . . . ?
Pd9 N17 C113 C114 -160.9(16) . . . . ?
Pd9 N18 C119 C120 65(6) . . . . ?
Pd9 N18 C118 C113 -26(3) . . . . ?
Pd9 N18 C118 C117 157.7(16) . . . . ?
Pd11 N22 C146 C141 22(4) . . . . ?
Pd11 N22 C146 C145 -160(2) . . . . ?
Pd11 N22 C147 C148 176(4) . . . . ?
C62 C57 C58 C59 5(4) . . . . ?
C62 N10 C63 C64 -81(3) . . . . ?
C132 C127 C128 C129 0.0 . . . . ?
C132 C127 N19 Pd10 6(3) . . . . ?
C132 C127 N19 C168 -115(3) . . . . ?
C132 N20 C133 C134 179(4) . . . . ?
C127 C132 C131 C130 0.0 . . . . ?
C127 C132 N20 Pd10 -16(3) . . . . ?
C127 C132 N20 C133 120(4) . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C127 N19 C168 C165 53(5) . . . . ?
C128 C127 N19 Pd10 -157.4(19) . . . . ?
C128 C127 N19 C168 82(3) . . . . ?
C128 C129 C130 C131 0.0 . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
C131 C132 C127 C128 0.0 . . . . ?
C131 C132 C127 N19 -164(3) . . . . ?
C131 C132 N20 Pd10 156.3(18) . . . . ?
C131 C132 N20 C133 -68(4) . . . . ?
N6 C34 C29 N5 5(4) . . . . ?
N6 C34 C29 C30 -177(3) . . . . ?
N6 C34 C33 C32 -179(3) . . . . ?
N9 C57 C58 C59 -171(2) . . . . ?
C54 C53 C56 N9 -104(3) . . . . ?
C54 C53 C52 C51 -4(5) . . . . ?
N1 C1 C2 C3 176(3) . . . . ?
N1 C1 C6 N2 15(3) . . . . ?
N1 C1 C6 C5 -177(3) . . . . ?
N1 C42 C39 C38 93(4) . . . . ?
N1 C42 C39 C40 -87(4) . . . . ?
N2 C7 C8 C13 72(3) . . . . ?
N2 C7 C8 C9 -113(2) . . . . ?
C38 C39 C40 C41 -2(6) . . . . ?
C53 C54 C55 C50 -3(5) . . . . ?
C57 C62 N10 Pd5 11(3) . . . . ?
C57 C62 N10 C63 -108(3) . . . . ?
C57 C62 C61 C60 15(5) . . . . ?
C57 N9 C56 C53 -76(4) . . . . ?
C43 C44 C45 C46 7(5) . . . . ?
C43 C48 C47 C46 7(4) . . . . ?
N23 C155 C156 C157 -178(2) . . . . ?
N11 C71 C72 C73 -172(2) . . . . ?
C34 N6 C35 C36 75(4) . . . . ?
C34 C33 C32 C31 -9(5) . . . . ?
N24 C161 C162 C167 -81(3) . . . . ?
N24 C161 C162 C163 97(3) . . . . ?
N24 C160 C155 N23 -9(3) . . . . ?
N24 C160 C155 C156 173(3) . . . . ?
N24 C160 C159 C158 -173(2) . . . . ?
C21 C24 C22 C23 176(3) . . . . ?
C21 C24 C26 C27 -175(3) . . . . ?
C51 C50 C49 N8 90(3) . . . . ?
C51 C50 C55 C54 7(5) . . . . ?
N12 C76 C71 N11 -18(2) . . . . ?
N12 C76 C71 C72 170(2) . . . . ?
N12 C76 C75 C74 -170(2) . . . . ?
N12 C77 C78 C79 98(3) . . . . ?
N12 C77 C78 C82 -79(3) . . . . ?
N3 C15 C20 C19 -172(2) . . . . ?
N3 C15 C20 N4 14(2) . . . . ?
N3 C15 C16 C17 173(2) . . . . ?
C24 C21 N4 Pd2 -173(2) . . . . ?
C24 C21 N4 C20 62(3) . . . . ?
C24 C22 C23 C25 3(4) . . . . ?
C24 C26 C27 C25 -5(5) . . . . ?
C30 C31 C32 C33 5(6) . . . . ?
C66 C65 C64 C69 0.0 . . . . ?
C66 C65 C64 C63 177(2) . . . . ?
C66 C67 C70 N11 103(3) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C70 -178(2) . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C65 C64 C63 N10 100(3) . . . . ?
C64 C69 C68 C67 0.0 . . . . ?
C69 C64 C63 N10 -83(3) . . . . ?
C69 C68 C67 C66 0.0 . . . . ?
C69 C68 C67 C70 177(2) . . . . ?
C68 C67 C70 N11 -75(3) . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C22 C24 C26 C27 -5(4) . . . . ?
C22 C23 C25 C28 -179(3) . . . . ?
C22 C23 C25 C27 -13(5) . . . . ?
C36 C41 C40 C39 -2(6) . . . . ?
C1 N1 C42 C39 83(4) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 N2 -169(3) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 N2 171(3) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 N2 C7 C8 88(3) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C26 C24 C22 C23 6(4) . . . . ?
C15 N3 C14 C11 66(3) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C15 C20 N4 Pd2 -24.9(17) . . . . ?
C15 C20 N4 C21 105.6(19) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C20 N4 Pd2 161.1(12) . . . . ?
C19 C20 N4 C21 -68(2) . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C15 C20 N4 -174.2(19) . . . . ?
C35 N6 C34 C29 105(3) . . . . ?
C35 N6 C34 C33 -70(4) . . . . ?
C35 C36 C41 C40 -172(3) . . . . ?
C35 C36 C37 C38 177(3) . . . . ?
N14 C90 C85 N13 28(6) . . . . ?
N14 C90 C85 C86 -166(3) . . . . ?
N14 C90 C89 C88 171(4) . . . . ?
N14 C91 C92 C97 89(3) . . . . ?
N14 C91 C92 C93 -91(3) . . . . ?
C29 N5 C28 C25 82(3) . . . . ?
C29 C34 C33 C32 7(5) . . . . ?
C29 C30 C31 C32 1(6) . . . . ?
C90 N14 C91 C92 70(4) . . . . ?
C76 N12 C77 C78 -59(3) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C71 N11 C70 C67 -89(3) . . . . ?
C71 C76 C75 C74 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C75 C76 C71 N11 173(2) . . . . ?
C75 C76 C71 C72 0.0 . . . . ?
C23 C25 C28 N5 -85(4) . . . . ?
C23 C25 C27 C26 15(6) . . . . ?
C41 C36 C35 N6 -103(4) . . . . ?
C41 C36 C37 C38 3(5) . . . . ?
C42 N1 C1 C2 59(4) . . . . ?
C42 N1 C1 C6 -125(3) . . . . ?
C42 C39 C40 C41 178(4) . . . . ?
C33 C34 C29 N5 -180(3) . . . . ?
C33 C34 C29 C30 -2(4) . . . . ?
N10 C62 C57 N9 -3(3) . . . . ?
N10 C62 C57 C58 -179(2) . . . . ?
N10 C62 C61 C60 -176(3) . . . . ?
C56 N9 C57 C62 127(3) . . . . ?
C56 N9 C57 C58 -58(3) . . . . ?
C56 C53 C52 C51 179(3) . . . . ?
C161 N24 C160 C155 -98(3) . . . . ?
C161 N24 C160 C159 75(3) . . . . ?
C161 C162 C163 C164 -178(3) . . . . ?
C124 C123 C122 C121 -7(7) . . . . ?
C124 C123 C126 N13 80(4) . . . . ?
C124 C125 C120 C119 -175(4) . . . . ?
C124 C125 C120 C121 -3(6) . . . . ?
C160 N24 C161 C162 -71(3) . . . . ?
C160 C155 C156 C157 0.0 . . . . ?
C155 N23 C154 C151 -67(3) . . . . ?
C155 C160 C159 C158 0.0 . . . . ?
C155 C156 C157 C158 0.0 . . . . ?
C156 C157 C158 C159 0.0 . . . . ?
C157 C158 C159 C160 0.0 . . . . ?
C159 C160 C155 N23 178(2) . . . . ?
C159 C160 C155 C156 0.0 . . . . ?
C7 N2 C6 C1 83(3) . . . . ?
C7 N2 C6 C5 -87(2) . . . . ?
C7 C8 C9 C10 -176(2) . . . . ?
C70 N11 C71 C76 127(2) . . . . ?
C70 N11 C71 C72 -61(3) . . . . ?
C86 C87 C88 C89 10(6) . . . . ?
N8 C48 C47 C46 -177(3) . . . . ?
C85 N13 C126 C123 64(4) . . . . ?
C85 C90 C89 C88 40(7) . . . . ?
C85 C86 C87 C88 -5(5) . . . . ?
N19 C127 C128 C129 162(3) . . . . ?
C39 C38 C37 C36 -8(5) . . . . ?
C91 N14 C90 C85 -130(3) . . . . ?
C91 N14 C90 C89 95(4) . . . . ?
C91 C92 C97 C96 -179.8(10) . . . . ?
C91 C92 C93 C94 179.8(11) . . . . ?
C31 C30 C29 N5 175(3) . . . . ?
C31 C30 C29 C34 -2(5) . . . . ?
C50 C51 C52 C53 8(5) . . . . ?
C37 C38 C39 C42 -172(3) . . . . ?
C37 C38 C39 C40 7(6) . . . . ?
C37 C36 C35 N6 83(4) . . . . ?
C37 C36 C41 C40 1(5) . . . . ?
C84 C80 C83 C82 179(2) . . . . ?
C87 C86 C85 N13 -179(3) . . . . ?
C87 C86 C85 C90 15(5) . . . . ?
C87 C88 C89 C90 -28(6) . . . . ?
C77 N12 C76 C71 -102(2) . . . . ?
C77 N12 C76 C75 68(2) . . . . ?
C123 C124 C125 C120 0(6) . . . . ?
C123 C122 C121 C120 3(7) . . . . ?
N17 C112 C109 C108 -99(5) . . . . ?
N17 C112 C109 C110 85(5) . . . . ?
N17 C113 C118 N18 4(3) . . . . ?
N17 C113 C118 C117 -179(3) . . . . ?
N17 C113 C114 C115 179(3) . . . . ?
C49 N8 C48 C43 -102(3) . . . . ?
C49 N8 C48 C47 82(3) . . . . ?
C49 C50 C55 C54 177(3) . . . . ?
C125 C124 C123 C122 6(6) . . . . ?
C125 C124 C123 C126 179(4) . . . . ?
C52 C53 C56 N9 74(4) . . . . ?
C52 C51 C50 C49 -180(3) . . . . ?
C52 C51 C50 C55 -9(4) . . . . ?
C59 C60 C61 C62 -15(7) . . . . ?
C164 C165 C166 C167 0.0 . . . . ?
C164 C165 C168 N19 96(4) . . . . ?
C165 C164 C163 C162 0.0 . . . . ?
C165 C166 C167 C162 0.0 . . . . ?
C166 C165 C168 N19 -90(4) . . . . ?
C166 C167 C162 C161 178(3) . . . . ?
C166 C167 C162 C163 0.0 . . . . ?
C167 C162 C163 C164 0.0 . . . . ?
C163 C164 C165 C166 0.0 . . . . ?
C163 C164 C165 C168 173(3) . . . . ?
C58 C59 C60 C61 9(6) . . . . ?
C12 C13 C8 C7 175(2) . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C12 C11 C14 N3 97(3) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C12 C11 C14 179(2) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C14 -179(2) . . . . ?
C10 C11 C14 N3 -84(3) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C28 N5 C29 C34 -127(3) . . . . ?
C28 N5 C29 C30 56(4) . . . . ?
C28 C25 C27 C26 180(3) . . . . ?
N18 C119 C120 C125 85(6) . . . . ?
N18 C119 C120 C121 -86(7) . . . . ?
N18 C118 C117 C116 176(3) . . . . ?
C60 C59 C58 C57 -3(4) . . . . ?
C44 C43 C48 N8 179(3) . . . . ?
C44 C43 C48 C47 -4(4) . . . . ?
C44 C43 N7 Pd4 165(2) . . . . ?
C44 C43 N7 C84 -60(3) . . . . ?
C79 C81 C80 C84 -179(2) . . . . ?
C79 C81 C80 C83 0.0 . . . . ?
C81 C79 C78 C77 -176(2) . . . . ?
C81 C79 C78 C82 0.0 . . . . ?
C81 C80 C83 C82 0.0 . . . . ?
C80 C84 N7 Pd4 51(3) . . . . ?
C80 C84 N7 C43 -79(3) . . . . ?
C80 C83 C82 C78 0.0 . . . . ?
C83 C82 C78 C77 176(2) . . . . ?
C83 C82 C78 C79 0.0 . . . . ?
C78 C79 C81 C80 0.0 . . . . ?
C61 C62 C57 N9 165(3) . . . . ?
C61 C62 C57 C58 -11(4) . . . . ?
C61 C62 N10 Pd5 -158(2) . . . . ?
C61 C62 N10 C63 84(3) . . . . ?
N20 C132 C127 C128 172(3) . . . . ?
N20 C132 C127 N19 8(3) . . . . ?
N20 C132 C131 C130 -172(3) . . . . ?
N20 C133 C134 C139 97(5) . . . . ?
N20 C133 C134 C135 -83(5) . . . . ?
C27 C25 C28 N5 109(4) . . . . ?
C122 C123 C126 N13 -107(4) . . . . ?
C122 C121 C120 C125 2(6) . . . . ?
C122 C121 C120 C119 173(4) . . . . ?
N22 C146 C145 C144 -178(4) . . . . ?
C45 C46 C47 C48 -2(5) . . . . ?
C149 C148 C153 C152 0.0 . . . . ?
C149 C148 C147 N22 -87(4) . . . . ?
C148 C149 C150 C151 0.0 . . . . ?
C148 C153 C152 C151 0.0 . . . . ?
C153 C148 C147 N22 93(4) . . . . ?
C153 C152 C151 C150 0.0 . . . . ?
C153 C152 C151 C154 -179.98(13) . . . . ?
C152 C151 C150 C149 0.0 . . . . ?
C152 C151 C154 N23 83(2) . . . . ?
C150 C149 C148 C153 0.0 . . . . ?
C150 C149 C148 C147 179.8(5) . . . . ?
C150 C151 C154 N23 -97(2) . . . . ?
C14 N3 C15 C20 -120(2) . . . . ?
C14 N3 C15 C16 68(3) . . . . ?
C154 N23 C155 C160 114(2) . . . . ?
C154 N23 C155 C156 -68(3) . . . . ?
C154 C151 C150 C149 179.98(13) . . . . ?
C119 N18 C118 C113 111(4) . . . . ?
C119 N18 C118 C117 -65(4) . . . . ?
C63 C64 C69 C68 -177(2) . . . . ?
C92 C97 C96 C95 0.0 . . . . ?
C97 C92 C93 C94 0.0 . . . . ?
C97 C96 C95 C94 0.0 . . . . ?
C97 C96 C95 C98 -178(3) . . . . ?
C96 C95 C94 C93 0.0 . . . . ?
C96 C95 C98 N15 92(6) . . . . ?
C95 C94 C93 C92 0.0 . . . . ?
C95 C98 N15 Pd8 176(5) . . . . ?
C95 C98 N15 C99 51(9) . . . . ?
C94 C95 C98 N15 -85(6) . . . . ?
C93 C92 C97 C96 0.0 . . . . ?
C126 N13 C85 C90 95(4) . . . . ?
C126 N13 C85 C86 -70(4) . . . . ?
C126 C123 C122 C121 180(4) . . . . ?
C141 C146 C145 C144 0.0 . . . . ?
C146 N22 C147 C148 -61(6) . . . . ?
C146 C141 C142 C143 0.0 . . . . ?
C146 C141 N21 Pd11 0(5) . . . . ?
C146 C141 N21 C140 128(4) . . . . ?
C146 C145 C144 C143 0.0 . . . . ?
C145 C144 C143 C142 0.0 . . . . ?
C144 C143 C142 C141 0.0 . . . . ?
C142 C141 C146 N22 178(4) . . . . ?
C142 C141 C146 C145 0.0 . . . . ?
C142 C141 N21 Pd11 166(2) . . . . ?
C142 C141 N21 C140 -65(6) . . . . ?
C48 C43 C44 C45 -2(4) . . . . ?
C48 C43 N7 Pd4 -5(3) . . . . ?
C48 C43 N7 C84 130(2) . . . . ?
C48 N8 C49 C50 -72(4) . . . . ?
C112 N17 C113 C118 -117(4) . . . . ?
C112 N17 C113 C114 63(4) . . . . ?
C112 C109 C110 C111 177(5) . . . . ?
C140 C137 C138 C139 -171(5) . . . . ?
C140 C137 C136 C135 172(4) . . . . ?
C168 C165 C166 C167 -173(3) . . . . ?
C89 C90 C85 N13 163(4) . . . . ?
C89 C90 C85 C86 -31(6) . . . . ?
C133 C134 C135 C136 179(4) . . . . ?
N4 C21 C24 C22 -88(3) . . . . ?
N4 C21 C24 C26 82(3) . . . . ?
N4 C20 C19 C18 174(2) . . . . ?
C147 N22 C146 C141 -104(4) . . . . ?
C147 N22 C146 C145 74(5) . . . . ?
C147 C148 C153 C152 -179.8(5) . . . . ?
C47 C46 C45 C44 -5(6) . . . . ?
Pd8 N15 C99 C100 160(3) . . . . ?
Pd8 N15 C99 C104 -18(4) . . . . ?
Pd8 N16 C104 C103 -162(3) . . . . ?
Pd8 N16 C104 C99 13(5) . . . . ?
C98 C95 C94 C93 177(3) . . . . ?
C98 N15 C99 C100 -70(6) . . . . ?
C98 N15 C99 C104 112(5) . . . . ?
C55 C54 C53 C56 179(3) . . . . ?
C55 C54 C53 C52 1(4) . . . . ?
C55 C50 C49 N8 -81(4) . . . . ?
C106 C107 C108 C109 0.0 . . . . ?
C106 C105 N16 Pd8 -49(7) . . . . ?
C106 C105 N16 C104 80(7) . . . . ?
C107 C106 C111 C110 0.0 . . . . ?
C107 C106 C105 N16 -88(6) . . . . ?
C107 C108 C109 C112 -176(5) . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C110 C111 C106 0.0 . . . . ?
C111 C106 C107 C108 0.0 . . . . ?
C111 C106 C105 N16 94(6) . . . . ?
C105 C106 C107 C108 -177(6) . . . . ?
C105 C106 C111 C110 177(6) . . . . ?
C105 N16 C104 C103 66(6) . . . . ?
C105 N16 C104 C99 -119(5) . . . . ?
N16 C104 C99 N15 3(5) . . . . ?
N16 C104 C99 C100 -175(5) . . . . ?
C113 N17 C112 C109 -173(4) . . . . ?
C113 C118 C117 C116 0.0 . . . . ?
C118 N18 C119 C120 -66(6) . . . . ?
C118 C113 C114 C115 0.0 . . . . ?
C118 C117 C116 C115 0.0 . . . . ?
C117 C116 C115 C114 0.0 . . . . ?
C116 C115 C114 C113 0.0 . . . . ?
C114 C113 C118 N18 -176(3) . . . . ?
C114 C113 C118 C117 0.0 . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C100 C99 N15 -178(5) . . . . ?
C101 C100 C99 C104 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 N16 175(5) . . . . ?
C102 C103 C104 C99 0.0 . . . . ?
C103 C104 C99 N15 178(4) . . . . ?
C103 C104 C99 C100 0.0 . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C137 C140 N21 Pd11 47(7) . . . . ?
C137 C140 N21 C141 -80(6) . . . . ?
C137 C138 C139 C134 0.0 . . . . ?
C138 C137 C136 C135 0.0 . . . . ?
C138 C139 C134 C133 -179(5) . . . . ?
C138 C139 C134 C135 0.0 . . . . ?
C139 C134 C135 C136 0.0 . . . . ?
C134 C135 C136 C137 0.0 . . . . ?
C136 C137 C138 C139 0.0 . . . . ?
N7 C43 C44 C45 -172(3) . . . . ?
N7 C43 C48 N8 -10(3) . . . . ?
N7 C43 C48 C47 167(2) . . . . ?
N7 C84 C80 C81 91(3) . . . . ?
N7 C84 C80 C83 -88(2) . . . . ?
C10G C6G C7G C8G -6(7) . . . . ?
C10G C3G C2G C8G 36(6) . . . . ?
C10G C3G C2G C1G -135(6) . . . . ?
C4G C6G C7G C8G 84(6) . . . . ?
C4G C3G C2G C8G -57(6) . . . . ?
C4G C3G C2G C1G 133(6) . . . . ?
C4G C3G O3H C10G 40(20) . . . . ?
C5G C4G C6G C10G -82(5) . . . . ?
C5G C4G C6G C7G 165(4) . . . . ?
C5G C4G C3G C10G 82(5) . . . . ?
C5G C4G C3G C2G -175(4) . . . . ?
C5G C4G C3G O3H 43(20) . . . . ?
C6G C10G C3G C4G 20(5) . . . . ?
C6G C10G C3G C2G -88(5) . . . . ?
C6G C10G C3G O3H -172(7) . . . . ?
C6G C4G C3G C10G -20(5) . . . . ?
C6G C4G C3G C2G 84(4) . . . . ?
C6G C4G C3G O3H -58(20) . . . . ?
C6G C7G C8G C2G -52(8) . . . . ?
C3G C10G C6G C4G -20(5) . . . . ?
C3G C10G C6G C7G 73(6) . . . . ?
C3G C4G C6G C10G 20(5) . . . . ?
C3G C4G C6G C7G -93(4) . . . . ?
C3G C2G C8G C7G 38(8) . . . . ?
C9G C4G C6G C10G 156(7) . . . . ?
C9G C4G C6G C7G 43(8) . . . . ?
C9G C4G C3G C10G -165(7) . . . . ?
C9G C4G C3G C2G -62(7) . . . . ?
C9G C4G C3G O3H 156(19) . . . . ?
C2G C3G O3H C10G -104(5) . . . . ?
N21 C141 C146 N22 -14(4) . . . . ?
N21 C141 C146 C145 168(4) . . . . ?
N21 C141 C142 C143 -166(5) . . . . ?
N21 C140 C137 C138 84(6) . . . . ?
N21 C140 C137 C136 -87(6) . . . . ?
C1G C2G C8G C7G -151(6) . . . . ?
O3H C10G C6G C4G -29(12) . . . . ?
O3H C10G C6G C7G 63(12) . . . . ?
O3H C10G C3G C4G -168(7) . . . . ?
O3H C10G C3G C2G 85(6) . . . . ?
O3H C3G C2G C8G 112(7) . . . . ?
O3H C3G C2G C1G -58(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.694
_oxdiff_exptl_absorpt_empirical_full_min 0.467
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.77(3)
2 0.23(3)

