# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_nerol@MMF
_database_code_depnum_ccdc_archive 'CCDC 2076033'
loop_
_audit_author_name
_audit_author_address
'Shohei Tashiro'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C42 H42 Cl6 N6 Pd3), 3.35(O), 0.79(C10 H17 O), 0.39(C H Cl3), 0.37(C5 H3 O)'
_chemical_formula_sum            'C94.09 H98.85 Cl13.16 N12 O4.50 Pd6'
_chemical_formula_weight         2574.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C92 H96 Cl12 Pd6 N12 O9'
_chemical_oxdiff_usercomment     66-1
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                   19.5440(2)
_cell_length_b                   51.9646(5)
_cell_length_c                   14.20810(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.0600(10)
_cell_angle_gamma                90
_cell_volume                     14420.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    84354
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      72.8830
_cell_measurement_theta_min      2.4430
_shelx_estimated_absorpt_T_max   0.479
_shelx_estimated_absorpt_T_min   0.269
_exptl_absorpt_coefficient_mu    8.469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44485
_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            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5133
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            178339
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.640
_diffrn_reflns_theta_min         2.262
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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    -87.00  28.00   0.50    0.52    --    0.00 -82.00  60.00  230
  2  ω     41.00  68.00   0.50    0.52    --    0.00  19.00-150.00   54
  3  ω    -69.00 -36.00   0.50    0.52    --    0.00 -19.00  90.00   66
  4  ω    -87.00  13.00   0.50    0.52    --    0.00 -37.00-180.00  200
  5  ω    -19.00   8.00   0.50    0.52    --    0.00  77.00-120.00   54
  6  ω      6.00  33.00   0.50    0.52    --    0.00  57.00-120.00   54
  7  ω     85.00 110.00   0.50    2.08    --   92.10 -82.00 -60.00   50
  8  ω      4.00  80.00   0.50    2.08    --   92.10 -82.00 -60.00  152
  9  ω      3.00  49.00   0.50    2.08    --   92.10 -82.00  60.00   92
 10  ω    114.00 177.00   0.50    2.08    --   92.10  45.00 150.00  126
 11  ω     43.00 103.00   0.50    2.08    --   92.10 -30.00  90.00  120
 12  ω      3.00  38.00   0.50    2.08    --   92.10 -61.00 150.00   70
 13  ω     44.00 114.00   0.50    2.08    --   92.10 -61.00 150.00  140
 14  ω     92.00 119.00   0.50    2.08    --   92.10 -82.00-120.00   54
 15  ω     69.00  95.00   0.50    2.08    --   92.10 -82.00 120.00   52
 16  ω      4.00  91.00   0.50    2.08    --   92.10 -15.00 150.00  174
 17  ω     12.00  38.00   0.50    2.08    --   92.10 -82.00-180.00   52
 18  ω    104.00 167.00   0.50    2.08    --   92.10  15.00  60.00  126
 19  ω     95.00 120.00   0.50    2.08    --   92.10 -82.00-180.00   50
 20  ω      3.00  42.00   0.50    2.08    --   92.10 -82.00 120.00   78
 21  ω     86.00 111.00   0.50    2.08    --   92.10 -82.00 -30.00   50
 22  ω      3.00  36.00   0.50    2.08    --   92.10 -30.00  90.00   66
 23  ω      3.00 114.00   0.50    2.08    --   92.10 -61.00  60.00  222
 24  ω     80.00 116.00   0.50    2.08    --   92.10 -82.00-150.00   72
 25  ω     55.00 115.00   0.50    2.08    --   92.10 -82.00  60.00  120
 26  ω     66.00  91.00   0.50    2.08    --   92.10  77.00-180.00   50
 27  ω    102.00 128.00   0.50    2.08    --   92.10  77.00-180.00   52
 28  ω     79.00 117.00   0.50    2.08    --   92.10 -82.00 150.00   76
 29  ω      6.00 113.00   0.50    2.08    --   92.10 -61.00 -60.00  214
 30  ω     66.00  93.00   0.50    2.08    --   92.10  82.00-150.00   54
 31  ω     71.00 126.00   0.50    2.08    --   92.10  77.00 -90.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0220115000
_diffrn_orient_matrix_UB_12      -0.0289500000
_diffrn_orient_matrix_UB_13      -0.0061796000
_diffrn_orient_matrix_UB_21      0.0979789000
_diffrn_orient_matrix_UB_22      -0.0047184000
_diffrn_orient_matrix_UB_23      -0.0289430000
_diffrn_orient_matrix_UB_31      0.0411181000
_diffrn_orient_matrix_UB_32      -0.0042473000
_diffrn_orient_matrix_UB_33      0.0731266000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24582
_reflns_number_total             28631
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_refine_diff_density_max         4.663
_refine_diff_density_min         -2.459
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         28631
_refine_ls_number_restraints     300
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.1129
_refine_ls_restrained_S_all      1.158
_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)+(0.0855P)²+250.2140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2848
_refine_ls_wR_factor_ref         0.2901
_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
 Pd4-C48
 2.7 with sigma of 0.02
 N8-C48
 1.5 with sigma of 0.02
 N7-C43
 1.5 with sigma of 0.02
 Pd4-C43
 2.8 with sigma of 0.02
 C43-Pd4
 2.9 with sigma of 0.02
 C2G-C3G
 1.5 with sigma of 0.02
 C3G-C5G
 1.5 with sigma of 0.02
 C5G-C6G
 1.5 with sigma of 0.02
 C6G-C7G
 1.5 with sigma of 0.02
 C8G-C7G
 1.34 with sigma of 0.02
 C10G-C8G
 1.54 with sigma of 0.02
 C7G-C10G
 2.8 with sigma of 0.02
 C1G-C2G
 1.54 with sigma of 0.02
 C3G-C1G
 2.66 with sigma of 0.02
 O1G-C1G
 1.43 with sigma of 0.02
 Cl2C-Cl1C
 2.9 with sigma of 0.02
 Cl1C-Cl3C
 2.9 with sigma of 0.02
 Cl3C-Cl2C
 2.9 with sigma of 0.02
 C1C-Cl3C
 1.7 with sigma of 0.02
 C1C-Cl2C
 1.7 with sigma of 0.02
 C1C-Cl1C
 1.7 with sigma of 0.02
 O2G-C11G
 1.43 with sigma of 0.02
 C11G-C12G
 1.56 with sigma of 0.02
 C12G-C13G
 1.34 with sigma of 0.02
 C13G-C15G
 1.54 with sigma of 0.02
 C12G-C15G
 2.5 with sigma of 0.02
 C13G-C12G
 1.34 with sigma of 0.02
 O2G-C12G
 2.5 with sigma of 0.02
 C13G-C14G
 1.54 with sigma of 0.02
 C12G-C14G
 2.5 with sigma of 0.02
 C78-C77
 1.5 with sigma of 0.02
 C77-N12
 1.52 with sigma of 0.02
 N12-C76
 1.52 with sigma of 0.02
 N12-Pd6
 2.05 with sigma of 0.02
 N11-Pd6
 2.05 with sigma of 0.02
 C71-N11
 1.52 with sigma of 0.02
 N11-C70
 1.52 with sigma of 0.02
 C8G-C9G
 1.54 with sigma of 0.02
 C7G-C9G
 2.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C43) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(O4W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14G) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O2G) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C43, C44, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Cl1C, Cl2C, C1C, Cl3C
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C14G, O2G, C11G, C12G, C13G, C15G
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N12, C76, C75, C74, C73, C72, C71, N11, C70, C77, Pd6, Cl12, Cl11
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O1G, C1G, C2G, C3G, C4G, C5G, C6G, C7G, C8G, C9G
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C10G, C8G, C9G
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O4W)=1-FVAR(1)
 Sof(C3G)=Sof(C2G)=Sof(H2G)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(C4G)=Sof(H4GA)=
 Sof(H4GB)=Sof(H4GC)=Sof(C6G)=Sof(H6GA)=Sof(H6GB)=Sof(C5G)=Sof(H5GA)=Sof(H5GB)=
 Sof(C7G)=Sof(H7G)=Sof(C9G)=Sof(H9GA)=Sof(H9GB)=Sof(H9GC)=Sof(C10G)=Sof(H10B)=
 Sof(H10C)=Sof(H10D)=Sof(C8G)=Sof(O1G)=FVAR(1)
 Sof(Cl2C)=Sof(Cl3C)=Sof(Cl1C)=Sof(C1C)=Sof(H1C)=FVAR(2)
 Sof(O5W)=1-FVAR(3)
 Sof(O2G)=Sof(C14G)=Sof(C13G)=Sof(C11G)=Sof(H11A)=Sof(H11B)=Sof(C12G)=
 Sof(H12G)=Sof(C15G)=FVAR(3)
 Fixed Sof: O3W(0.5)
6.a Ternary CH refined with riding coordinates:
 N5(H5), N1(H1), N4(H4), N6(H6), N3(H3), N9(H9A), N10(H10A), N8(H8), N2(H2),
 N7(H7), N11(H11), N12(H12A), C1C(H1C)
6.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C21(H21A,H21B), C42(H42A,H42B), C56(H56A,H56B), C14(H14A,
 H14B), C49(H49A,H49B), C35(H35A,H35B), C63(H63A,H63B), C84(H84A,H84B), C7(H7A,
 H7B), C70(H70A,H70B), C77(H77A,H77B), C1G(H1GA,H1GB), C6G(H6GA,H6GB), C5G(H5GA,
 H5GB), C11G(H11A,H11B)
6.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C24(H24), C26(H26), C9(H9), C33(H33), C58(H58), C40(H40), C41(H41),
 C37(H37), C19(H19), C23(H23), C54(H54), C30(H30), C10(H10), C61(H61), C38(H38),
  C13(H13), C18(H18), C32(H32), C52(H52), C31(H31), C59(H59), C12(H12),
 C51(H51), C55(H55), C16(H16), C65(H65), C68(H68), C2(H2A), C66(H66), C17(H17),
 C69(H69), C5(H5A), C3(H3A), C47(H47), C4(H4A), C60(H60), C46(H46), C45(H45),
 C80(H80), C82(H82), C44(H44), C79(H79), C72(H72), C75(H75), C73(H73), C83(H83),
  C74(H74), C2G(H2G), C7G(H7G), C12G(H12G)
6.d Idealised Me refined as rotating group:
 C4G(H4GA,H4GB,H4GC), C9G(H9GA,H9GB,H9GC), C10G(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
Pd3 Pd 0.58068(4) 0.48807(2) 0.51497(4) 0.03459(18) Uani 1 1 d . . . . .
Pd2 Pd 0.71676(4) 0.52062(2) -0.09431(5) 0.03995(19) Uani 1 1 d . . . . .
Pd5 Pd 0.43191(4) 0.42320(2) 0.77764(5) 0.0428(2) Uani 1 1 d . . . . .
Pd1 Pd 1.03062(4) 0.48570(2) 0.33232(5) 0.0448(2) Uani 1 1 d . . . . .
Pd4 Pd 0.19163(6) 0.33818(2) 0.25430(8) 0.0626(3) Uani 1 1 d D . . . .
Pd6 Pd 0.32799(12) 0.25207(3) 0.71843(13) 0.1266(8) Uani 1 1 d D U . . .
Cl5 Cl 0.58105(13) 0.53227(5) 0.49321(15) 0.0398(5) Uani 1 1 d . . . . .
Cl6 Cl 0.57103(14) 0.49082(5) 0.67617(15) 0.0430(6) Uani 1 1 d . . . . .
Cl9 Cl 0.52606(15) 0.41433(6) 0.69062(18) 0.0502(6) Uani 1 1 d . . . . .
Cl3 Cl 0.79554(15) 0.55203(6) -0.05508(19) 0.0522(7) Uani 1 1 d . . . . .
Cl2 Cl 1.12410(14) 0.50225(7) 0.25712(19) 0.0534(7) Uani 1 1 d . . . . .
Cl1 Cl 0.99780(16) 0.52559(6) 0.38213(19) 0.0529(7) Uani 1 1 d . . . . .
Cl10 Cl 0.49395(17) 0.42482(7) 0.91831(19) 0.0564(7) Uani 1 1 d . . . . .
Cl4 Cl 0.63108(16) 0.55015(6) -0.1242(2) 0.0585(7) Uani 1 1 d . . . . .
Cl7 Cl 0.1516(2) 0.29845(7) 0.2970(4) 0.0887(12) Uani 1 1 d . . . . .
Cl8 Cl 0.0827(2) 0.35213(9) 0.2191(4) 0.0919(13) Uani 1 1 d . . . . .
Cl11 Cl 0.4476(5) 0.25481(18) 0.7220(5) 0.175(3) Uani 1 1 d . U . . .
N5 N 0.5747(4) 0.48186(17) 0.3730(5) 0.0354(18) Uani 1 1 d . . . . .
H5 H 0.537094 0.493034 0.346497 0.043 Uiso 1 1 calc R . . . .
N1 N 0.9515(5) 0.4693(2) 0.4016(6) 0.048(2) Uani 1 1 d . . . . .
H1 H 0.952431 0.475985 0.467604 0.057 Uiso 1 1 calc R . . . .
N4 N 0.6545(4) 0.49036(19) -0.1321(5) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.639696 0.493992 -0.198919 0.048 Uiso 1 1 calc R . . . .
N6 N 0.5876(4) 0.44879(17) 0.5248(5) 0.0347(18) Uani 1 1 d . . . . .
H6 H 0.552410 0.443495 0.570408 0.042 Uiso 1 1 calc R . . . .
N3 N 0.7881(5) 0.49271(19) -0.0658(6) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.832395 0.497683 -0.093954 0.052 Uiso 1 1 calc R . . . .
N9 N 0.3702(5) 0.42363(18) 0.6574(6) 0.042(2) Uani 1 1 d . . . . .
H9A H 0.392660 0.434712 0.609954 0.050 Uiso 1 1 calc R . . . .
N10 N 0.3415(6) 0.4294(2) 0.8447(6) 0.051(2) Uani 1 1 d . . . . .
H10A H 0.349544 0.444456 0.887714 0.061 Uiso 1 1 calc R . . . .
N8 N 0.2294(6) 0.3710(2) 0.2018(7) 0.057(3) Uani 1 1 d D . . . .
H8 H 0.206882 0.373168 0.137957 0.069 Uiso 1 1 calc R . . . .
C27 C 0.5870(5) 0.5089(2) 0.0761(7) 0.038(2) Uani 1 1 d . . . . .
H27 H 0.567609 0.523679 0.045958 0.046 Uiso 1 1 calc R . . . .
C29 C 0.5531(5) 0.4552(2) 0.3589(7) 0.037(2) Uani 1 1 d . . . . .
N2 N 1.0529(5) 0.4484(2) 0.2934(7) 0.052(2) Uani 1 1 d . . . . .
H2 H 1.101431 0.445217 0.314859 0.062 Uiso 1 1 calc R . . . .
C25 C 0.6296(5) 0.4886(2) 0.2190(7) 0.034(2) Uani 1 1 d . . . . .
C57 C 0.3050(6) 0.4359(2) 0.6807(7) 0.041(2) Uani 1 1 d . . . . .
C24 C 0.6457(5) 0.4663(2) 0.1672(7) 0.040(2) Uani 1 1 d . . . . .
H24 H 0.665404 0.451656 0.197701 0.048 Uiso 1 1 calc R . . . .
C26 C 0.5992(5) 0.5092(2) 0.1735(7) 0.037(2) Uani 1 1 d . . . . .
H26 H 0.586361 0.523823 0.208861 0.045 Uiso 1 1 calc R . . . .
C15 C 0.7625(5) 0.4675(2) -0.1102(6) 0.038(2) Uani 1 1 d . . . . .
C9 C 0.9842(6) 0.4799(3) 0.1128(7) 0.051(3) Uani 1 1 d . . . . .
H9 H 1.025652 0.489506 0.115113 0.061 Uiso 1 1 calc R . . . .
C22 C 0.6024(5) 0.4878(2) 0.0233(6) 0.036(2) Uani 1 1 d . . . . .
C20 C 0.6961(5) 0.4666(2) -0.1371(6) 0.037(2) Uani 1 1 d . . . . .
C39 C 0.8245(6) 0.4671(2) 0.4065(7) 0.046(3) Uani 1 1 d . . . . .
C53 C 0.3257(6) 0.3959(2) 0.5240(7) 0.042(2) Uani 1 1 d . . . . .
C33 C 0.5494(6) 0.4119(2) 0.4229(8) 0.046(3) Uani 1 1 d . . . . .
H33 H 0.557872 0.400062 0.473061 0.055 Uiso 1 1 calc R . . . .
C36 C 0.7135(5) 0.4482(2) 0.5087(7) 0.039(2) Uani 1 1 d . . . . .
C34 C 0.5648(5) 0.4380(2) 0.4340(7) 0.040(2) Uani 1 1 d . . . . .
C58 C 0.2591(6) 0.4447(2) 0.6106(7) 0.048(3) Uani 1 1 d . . . . .
H58 H 0.270150 0.443615 0.546196 0.058 Uiso 1 1 calc R . . . .
C40 C 0.7880(5) 0.4450(2) 0.3764(7) 0.043(2) Uani 1 1 d . . . . .
H40 H 0.800680 0.436386 0.320793 0.051 Uiso 1 1 calc R . . . .
C28 C 0.6392(5) 0.4892(2) 0.3240(7) 0.040(2) Uani 1 1 d . . . . .
H28A H 0.653320 0.506711 0.344047 0.048 Uiso 1 1 calc R . . . .
H28B H 0.676328 0.477152 0.343266 0.048 Uiso 1 1 calc R . . . .
C41 C 0.7337(5) 0.4358(2) 0.4269(8) 0.043(2) Uani 1 1 d . . . . .
H41 H 0.709977 0.420767 0.405693 0.052 Uiso 1 1 calc R . . . .
C37 C 0.7494(6) 0.4700(2) 0.5392(7) 0.044(3) Uani 1 1 d . . . . .
H37 H 0.737001 0.478514 0.595298 0.052 Uiso 1 1 calc R . . . .
C11 C 0.8617(6) 0.4772(3) 0.0733(7) 0.047(3) Uani 1 1 d . . . . .
C21 C 0.5897(6) 0.4874(3) -0.0820(7) 0.046(3) Uani 1 1 d . . . . .
H21A H 0.567624 0.470947 -0.100661 0.055 Uiso 1 1 calc R . . . .
H21B H 0.558090 0.501564 -0.100351 0.055 Uiso 1 1 calc R . . . .
C19 C 0.6686(6) 0.4444(2) -0.1728(7) 0.048(3) Uani 1 1 d . . . . .
H19 H 0.621294 0.443410 -0.190332 0.057 Uiso 1 1 calc R . . . .
C42 C 0.8845(5) 0.4764(3) 0.3550(8) 0.047(3) Uani 1 1 d . . . . .
H42A H 0.881861 0.495360 0.349480 0.056 Uiso 1 1 calc R . . . .
H42B H 0.882325 0.469145 0.290565 0.056 Uiso 1 1 calc R . . . .
C8 C 0.9838(6) 0.4541(3) 0.1451(8) 0.050(3) Uani 1 1 d . . . . .
C23 C 0.6318(6) 0.4664(2) 0.0703(7) 0.041(2) Uani 1 1 d . . . . .
H23 H 0.642605 0.451522 0.034797 0.050 Uiso 1 1 calc R . . . .
C54 C 0.2577(6) 0.3888(2) 0.5144(8) 0.046(3) Uani 1 1 d . . . . .
H54 H 0.233692 0.384055 0.568667 0.055 Uiso 1 1 calc R . . . .
C62 C 0.2891(6) 0.4375(2) 0.7740(7) 0.047(3) Uani 1 1 d . . . . .
C30 C 0.5221(6) 0.4467(2) 0.2749(7) 0.044(2) Uani 1 1 d . . . . .
H30 H 0.511934 0.458470 0.225165 0.052 Uiso 1 1 calc R . . . .
C1 C 0.9662(6) 0.4418(2) 0.4045(8) 0.047(3) Uani 1 1 d . . . . .
C56 C 0.3636(6) 0.3970(2) 0.6171(7) 0.044(2) Uani 1 1 d . . . . .
H56A H 0.410026 0.389755 0.609987 0.053 Uiso 1 1 calc R . . . .
H56B H 0.339677 0.385954 0.662291 0.053 Uiso 1 1 calc R . . . .
C10 C 0.9236(7) 0.4913(3) 0.0773(8) 0.053(3) Uani 1 1 d . . . . .
H10 H 0.924185 0.508576 0.055797 0.064 Uiso 1 1 calc R . . . .
C61 C 0.2270(7) 0.4475(3) 0.7991(8) 0.057(3) Uani 1 1 d . . . . .
H61 H 0.215523 0.448257 0.863481 0.069 Uiso 1 1 calc R . . . .
C38 C 0.8033(6) 0.4793(2) 0.4876(8) 0.044(2) Uani 1 1 d . . . . .
H38 H 0.826349 0.494504 0.508360 0.053 Uiso 1 1 calc R . . . .
N7 N 0.2926(7) 0.3287(2) 0.2865(8) 0.065(3) Uani 1 1 d D . . . .
H7 H 0.300688 0.310711 0.264529 0.078 Uiso 1 1 calc R . . . .
C13 C 0.9233(6) 0.4403(3) 0.1389(8) 0.053(3) Uani 1 1 d . . . . .
H13 H 0.922585 0.422869 0.159110 0.063 Uiso 1 1 calc R . . . .
C14 C 0.7982(6) 0.4909(3) 0.0403(7) 0.048(3) Uani 1 1 d . . . . .
H14A H 0.799161 0.508581 0.066553 0.057 Uiso 1 1 calc R . . . .
H14B H 0.758180 0.481982 0.065896 0.057 Uiso 1 1 calc R . . . .
C18 C 0.7102(7) 0.4238(3) -0.1828(9) 0.057(3) Uani 1 1 d . . . . .
H18 H 0.691754 0.408204 -0.207603 0.068 Uiso 1 1 calc R . . . .
C32 C 0.5212(7) 0.4035(3) 0.3365(9) 0.055(3) Uani 1 1 d . . . . .
H32 H 0.512273 0.385739 0.326601 0.066 Uiso 1 1 calc R . . . .
C49 C 0.2194(8) 0.3957(2) 0.2525(8) 0.056(3) Uani 1 1 d . . . . .
H49A H 0.169895 0.398484 0.261199 0.068 Uiso 1 1 calc R . . . .
H49B H 0.236405 0.410088 0.214029 0.068 Uiso 1 1 calc R . . . .
C52 C 0.3589(7) 0.4031(2) 0.4439(8) 0.050(3) Uani 1 1 d . . . . .
H52 H 0.405590 0.408150 0.448395 0.060 Uiso 1 1 calc R . . . .
C35 C 0.6545(6) 0.4385(2) 0.5637(8) 0.045(3) Uani 1 1 d . . . . .
H35A H 0.653635 0.419463 0.561596 0.055 Uiso 1 1 calc R . . . .
H35B H 0.660830 0.443811 0.630380 0.055 Uiso 1 1 calc R . . . .
C31 C 0.5062(6) 0.4210(3) 0.2649(8) 0.051(3) Uani 1 1 d . . . . .
H31 H 0.484562 0.415125 0.207938 0.061 Uiso 1 1 calc R . . . .
C59 C 0.1984(7) 0.4549(2) 0.6357(8) 0.052(3) Uani 1 1 d . . . . .
H59 H 0.166970 0.461260 0.588688 0.062 Uiso 1 1 calc R . . . .
C64 C 0.3249(7) 0.3818(3) 0.8563(8) 0.054(3) Uani 1 1 d . . . . .
C12 C 0.8638(6) 0.4518(3) 0.1033(9) 0.052(3) Uani 1 1 d . . . . .
H12 H 0.822979 0.441847 0.099278 0.063 Uiso 1 1 calc R . . . .
C51 C 0.3243(7) 0.4031(2) 0.3567(8) 0.052(3) Uani 1 1 d . . . . .
H51 H 0.347959 0.408188 0.302527 0.063 Uiso 1 1 calc R . . . .
C50 C 0.2564(7) 0.3958(2) 0.3468(7) 0.045(3) Uani 1 1 d . . . . .
C55 C 0.2242(7) 0.3884(2) 0.4273(9) 0.052(3) Uani 1 1 d . . . . .
H55 H 0.177739 0.383006 0.422619 0.063 Uiso 1 1 calc R . . . .
C67 C 0.3334(9) 0.3342(3) 0.7662(10) 0.070(4) Uani 1 1 d . . . . .
C63 C 0.3203(7) 0.4073(3) 0.9055(8) 0.057(3) Uani 1 1 d . . . . .
H63A H 0.350060 0.406903 0.963418 0.069 Uiso 1 1 calc R . . . .
H63B H 0.272651 0.410046 0.924552 0.069 Uiso 1 1 calc R . . . .
C16 C 0.8078(7) 0.4477(3) -0.1200(9) 0.056(3) Uani 1 1 d . . . . .
H16 H 0.855078 0.449123 -0.102683 0.067 Uiso 1 1 calc R . . . .
C65 C 0.3850(8) 0.3682(3) 0.8597(9) 0.062(3) Uani 1 1 d . . . . .
H65 H 0.424024 0.375038 0.892701 0.074 Uiso 1 1 calc R . . . .
C6 C 1.0104(7) 0.4310(3) 0.3483(9) 0.057(3) Uani 1 1 d . . . . .
C68 C 0.2732(9) 0.3476(3) 0.7631(10) 0.070(4) Uani 1 1 d . . . . .
H68 H 0.234150 0.340685 0.730590 0.084 Uiso 1 1 calc R . . . .
C2 C 0.9285(7) 0.4263(3) 0.4706(10) 0.058(3) Uani 1 1 d . . . . .
H2A H 0.896242 0.433596 0.511238 0.069 Uiso 1 1 calc R . . . .
C84 C 0.3155(8) 0.3305(3) 0.3878(10) 0.063(3) Uani 1 1 d . . . . .
H84A H 0.304044 0.347765 0.412150 0.076 Uiso 1 1 calc R . . . .
H84B H 0.365891 0.328472 0.393110 0.076 Uiso 1 1 calc R . . . .
C48 C 0.3014(6) 0.3664(2) 0.1863(8) 0.054(3) Uani 1 1 d D U . . .
C66 C 0.3892(9) 0.3449(3) 0.8160(10) 0.075(4) Uani 1 1 d . . . . .
H66 H 0.431255 0.335681 0.819593 0.090 Uiso 1 1 calc R . . . .
C17 C 0.7784(8) 0.4251(3) -0.1578(9) 0.063(3) Uani 1 1 d . . . . .
H17 H 0.806472 0.410405 -0.166179 0.075 Uiso 1 1 calc R . . . .
C7 C 1.0491(6) 0.4434(3) 0.1893(9) 0.056(3) Uani 1 1 d . . . . .
H7A H 1.051184 0.424649 0.177774 0.067 Uiso 1 1 calc R . . . .
H7B H 1.088907 0.451483 0.159708 0.067 Uiso 1 1 calc R . . . .
C69 C 0.2688(8) 0.3717(3) 0.8080(10) 0.064(4) Uani 1 1 d . . . . .
H69 H 0.226963 0.381058 0.804962 0.077 Uiso 1 1 calc R . . . .
C5 C 1.0215(8) 0.4042(3) 0.3471(12) 0.070(4) Uani 1 1 d . . . . .
H5A H 1.053146 0.396812 0.305759 0.084 Uiso 1 1 calc R . . . .
C3 C 0.9429(8) 0.4001(3) 0.4701(13) 0.076(4) Uani 1 1 d . . . . .
H3A H 0.922308 0.389405 0.515439 0.092 Uiso 1 1 calc R . . . .
C47 C 0.3437(8) 0.3818(3) 0.1264(8) 0.065(3) Uani 1 1 d . U . . .
H47 H 0.322458 0.395805 0.093590 0.079 Uiso 1 1 calc R . . . .
C4 C 0.9854(9) 0.3890(3) 0.4072(14) 0.086(5) Uani 1 1 d . . . . .
H4A H 0.989965 0.370859 0.405066 0.103 Uiso 1 1 calc R . . . .
C81 C 0.2823(10) 0.3102(3) 0.4473(12) 0.079(5) Uani 1 1 d . . . . .
C60 C 0.1824(8) 0.4562(3) 0.7306(9) 0.065(4) Uani 1 1 d . . . . .
H60 H 0.139649 0.463201 0.747622 0.078 Uiso 1 1 calc R . . . .
C46 C 0.4083(9) 0.3780(4) 0.1142(10) 0.079(3) Uani 1 1 d . U . . .
H46 H 0.433141 0.389397 0.075934 0.095 Uiso 1 1 calc R . . . .
N11 N 0.3211(10) 0.2858(2) 0.7881(11) 0.126(5) Uani 1 1 d D U . . .
H11 H 0.356608 0.285882 0.840561 0.151 Uiso 1 1 calc R . . . .
C45 C 0.4409(9) 0.3572(4) 0.1569(10) 0.075(3) Uani 1 1 d . U . . .
H45 H 0.488179 0.354059 0.148734 0.090 Uiso 1 1 calc R . . . .
C80 C 0.2269(10) 0.3168(3) 0.5028(13) 0.085(5) Uani 1 1 d . . . . .
H80 H 0.211225 0.334077 0.501932 0.102 Uiso 1 1 calc R . . . .
C71 C 0.2502(12) 0.2877(3) 0.8312(16) 0.117(5) Uani 1 1 d D U . . .
C82 C 0.3013(11) 0.2858(3) 0.4489(11) 0.084(5) Uani 1 1 d . . . . .
H82 H 0.337158 0.280453 0.409877 0.100 Uiso 1 1 calc R . . . .
C44 C 0.4002(8) 0.3403(3) 0.2150(11) 0.073(3) Uani 1 1 d . U . . .
H44 H 0.420623 0.326027 0.247175 0.087 Uiso 1 1 calc R . . . .
C70 C 0.3369(11) 0.3077(3) 0.7199(12) 0.089(5) Uani 1 1 d D U . . .
H70A H 0.383290 0.305176 0.695674 0.107 Uiso 1 1 calc R . . . .
H70B H 0.303779 0.307130 0.665581 0.107 Uiso 1 1 calc R . . . .
C79 C 0.1946(10) 0.2995(3) 0.5578(13) 0.087(5) Uani 1 1 d . . . . .
H79 H 0.156624 0.304635 0.593386 0.105 Uiso 1 1 calc R . . . .
C76 C 0.2073(16) 0.2728(4) 0.7928(15) 0.125(5) Uani 1 1 d D U . . .
C72 C 0.2425(14) 0.3040(3) 0.9044(16) 0.120(6) Uani 1 1 d . U . . .
H72 H 0.278799 0.314680 0.927658 0.144 Uiso 1 1 calc R . . . .
N12 N 0.2269(8) 0.2526(3) 0.7213(11) 0.131(5) Uani 1 1 d D U . . .
H12A H 0.213684 0.235691 0.748925 0.157 Uiso 1 1 calc R . . . .
C75 C 0.1418(17) 0.2720(4) 0.826(2) 0.151(8) Uani 1 1 d . U . . .
H75 H 0.108331 0.260491 0.800324 0.181 Uiso 1 1 calc R . . . .
Cl12 Cl 0.3273(5) 0.21343(10) 0.6395(5) 0.171(3) Uani 1 1 d . U . . .
C73 C 0.1788(16) 0.3042(4) 0.943(2) 0.143(8) Uani 1 1 d . U . . .
H73 H 0.170428 0.314391 0.996693 0.172 Uiso 1 1 calc R . . . .
C78 C 0.2188(12) 0.2736(3) 0.5608(14) 0.098(6) Uani 1 1 d D . . . .
C83 C 0.2708(12) 0.2676(3) 0.5055(13) 0.100(7) Uani 1 1 d . . . . .
H83 H 0.287235 0.250376 0.505144 0.120 Uiso 1 1 calc R . . . .
C74 C 0.1263(18) 0.2889(5) 0.901(2) 0.161(9) Uani 1 1 d . U . . .
H74 H 0.081031 0.289980 0.923299 0.193 Uiso 1 1 calc R . . . .
C43 C 0.3240(5) 0.34600(17) 0.2226(6) 0.0339(17) Uani 1 1 d D U . . .
C77 C 0.1894(14) 0.2540(4) 0.6262(14) 0.149(9) Uani 1 1 d D U . . .
H77A H 0.190848 0.236882 0.595938 0.178 Uiso 1 1 calc R . . . .
H77B H 0.140815 0.258285 0.635944 0.178 Uiso 1 1 calc R . . . .
O1W O 1.1837(6) 0.4525(2) 0.3830(8) 0.089(4) Uani 1 1 d . . . . .
C3G C 0.0286(11) 0.4106(4) -0.100(2) 0.112(7) Uani 0.786(15) 1 d D U P A 1
C2G C 0.0932(11) 0.3989(5) -0.0637(18) 0.104(7) Uani 0.786(15) 1 d D U P A 1
H2G H 0.128896 0.410433 -0.044923 0.125 Uiso 0.786(15) 1 calc R . P A 1
C1G C 0.1083(15) 0.3707(5) -0.0534(18) 0.122(9) Uani 0.786(15) 1 d D U P A 1
H1GA H 0.065872 0.360808 -0.043273 0.147 Uiso 0.786(15) 1 calc R . P A 1
H1GB H 0.130239 0.363915 -0.110098 0.147 Uiso 0.786(15) 1 calc R . P A 1
C4G C 0.0200(17) 0.4376(6) -0.117(2) 0.131(10) Uani 0.786(15) 1 d . U P A 1
H4GA H 0.063126 0.446549 -0.101619 0.196 Uiso 0.786(15) 1 calc GR . P A 1
H4GB H -0.015883 0.444290 -0.076852 0.196 Uiso 0.786(15) 1 calc GR . P A 1
H4GC H 0.006770 0.440443 -0.183059 0.196 Uiso 0.786(15) 1 calc GR . P A 1
C6G C -0.0461(17) 0.3978(7) -0.226(2) 0.167(13) Uani 0.786(15) 1 d D U P A 1
H6GA H -0.095203 0.397066 -0.245579 0.201 Uiso 0.786(15) 1 calc R . P A 1
H6GB H -0.025941 0.413725 -0.251020 0.201 Uiso 0.786(15) 1 calc R . P A 1
C5G C -0.0372(14) 0.3968(7) -0.119(2) 0.139(9) Uani 0.786(15) 1 d D U P A 1
H5GA H -0.075509 0.405567 -0.088068 0.167 Uiso 0.786(15) 1 calc R . P A 1
H5GB H -0.034358 0.378797 -0.095892 0.167 Uiso 0.786(15) 1 calc R . P A 1
C7G C -0.0089(16) 0.3745(6) -0.259(3) 0.170(13) Uani 0.786(15) 1 d D U P A 1
H7G H -0.021824 0.357774 -0.239808 0.204 Uiso 0.786(15) 1 calc R . P A 1
C9G C 0.0890(17) 0.3577(7) -0.376(3) 0.171(15) Uani 0.786(15) 1 d D U P A 1
H9GA H 0.102488 0.343526 -0.334041 0.256 Uiso 0.786(15) 1 calc GR . P A 1
H9GB H 0.129987 0.366090 -0.399368 0.256 Uiso 0.786(15) 1 calc GR . P A 1
H9GC H 0.061198 0.351028 -0.429421 0.256 Uiso 0.786(15) 1 calc GR . P A 1
C10G C 0.0853(15) 0.4022(6) -0.355(2) 0.144(10) Uani 0.786(15) 1 d D U P A 1
H10B H 0.079947 0.403624 -0.423289 0.216 Uiso 0.786(15) 1 calc GR . P A 1
H10C H 0.133959 0.400564 -0.336662 0.216 Uiso 0.786(15) 1 calc GR . P A 1
H10D H 0.066698 0.417695 -0.325423 0.216 Uiso 0.786(15) 1 calc GR . P A 1
C8G C 0.0457(15) 0.3780(5) -0.320(2) 0.140(10) Uani 0.786(15) 1 d D U P A 1
O2W O 1.3062(7) 0.4644(3) 0.3295(8) 0.106(5) Uani 1 1 d . . . . .
Cl2C Cl 0.6667(15) 0.3889(6) 0.219(2) 0.257(16) Uani 0.387(15) 1 d D U P . .
Cl3C Cl 0.8136(15) 0.3810(5) 0.230(2) 0.249(15) Uani 0.387(15) 1 d D U P . .
Cl1C Cl 0.743(2) 0.3926(7) 0.0513(17) 0.34(2) Uani 0.387(15) 1 d D U P . .
C1C C 0.7428(17) 0.3918(15) 0.170(2) 0.21(4) Uani 0.387(15) 1 d D U P . .
H1C H 0.749792 0.410635 0.181619 0.254 Uiso 0.387(15) 1 calc R . P . .
O2G O 0.411(4) 0.288(3) 0.946(8) 0.21(4) Uani 0.37(2) 1 d D U P B 1
O1G O 0.154(2) 0.3691(9) 0.027(2) 0.245(18) Uani 0.786(15) 1 d D U P A 1
O4W O 0.1728(18) 0.3901(6) 0.022(2) 0.038(8) Uani 0.214(15) 1 d . U P A 2
C14G C 0.570(3) 0.3543(12) 0.941(5) 0.17(2) Uani 0.37(2) 1 d D U P B 1
C13G C 0.557(3) 0.3253(13) 0.922(5) 0.19(3) Uani 0.37(2) 1 d D U P B 1
C11G C 0.484(4) 0.2859(14) 0.958(5) 0.19(2) Uani 0.37(2) 1 d D U P B 1
H11A H 0.503303 0.279233 0.899519 0.231 Uiso 0.37(2) 1 calc R . P B 1
H11B H 0.495281 0.273411 1.009072 0.231 Uiso 0.37(2) 1 calc R . P B 1
C12G C 0.519(5) 0.3121(16) 0.983(6) 0.24(3) Uani 0.37(2) 1 d D U P B 1
H12G H 0.513938 0.319047 1.044531 0.290 Uiso 0.37(2) 1 calc R . P B 1
C15G C 0.575(4) 0.3118(19) 0.828(6) 0.21(3) Uani 0.37(2) 1 d D U P B 1
O3W O 0.478(2) 0.3424(10) 0.537(3) 0.19(2) Uani 0.5 1 d . . P . .
O5W O 0.4078(19) 0.2840(11) 0.948(2) 0.16(2) Uani 0.63(2) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd3 Cl5 2.317(3) . ?
Pd3 Cl6 2.309(2) . ?
Pd3 N5 2.042(8) . ?
Pd3 N6 2.050(9) . ?
Pd2 Cl3 2.299(3) . ?
Pd2 Cl4 2.300(3) . ?
Pd2 N4 2.048(9) . ?
Pd2 N3 2.043(10) . ?
Pd5 Cl9 2.300(3) . ?
Pd5 Cl10 2.302(3) . ?
Pd5 N9 2.056(9) . ?
Pd5 N10 2.063(10) . ?
Pd1 Cl2 2.315(3) . ?
Pd1 Cl1 2.289(3) . ?
Pd1 N1 2.049(9) . ?
Pd1 N2 2.064(11) . ?
Pd4 Cl7 2.297(4) . ?
Pd4 Cl8 2.287(5) . ?
Pd4 N8 2.011(11) . ?
Pd4 N7 2.069(13) . ?
Pd6 Cl11 2.341(10) . ?
Pd6 N11 2.018(14) . ?
Pd6 N12 1.977(15) . ?
Pd6 Cl12 2.300(6) . ?
N5 H5 1.0000 . ?
N5 C29 1.462(14) . ?
N5 C28 1.509(12) . ?
N1 H1 1.0000 . ?
N1 C42 1.491(14) . ?
N1 C1 1.459(16) . ?
N4 H4 1.0000 . ?
N4 C20 1.479(14) . ?
N4 C21 1.483(13) . ?
N6 H6 1.0000 . ?
N6 C34 1.461(12) . ?
N6 C35 1.500(13) . ?
N3 H3 1.0000 . ?
N3 C15 1.530(14) . ?
N3 C14 1.515(12) . ?
N9 H9A 1.0000 . ?
N9 C57 1.473(14) . ?
N9 C56 1.503(14) . ?
N10 H10A 1.0000 . ?
N10 C62 1.470(16) . ?
N10 C63 1.506(15) . ?
N8 H8 1.0000 . ?
N8 C49 1.491(15) . ?
N8 C48 1.451(13) . ?
C27 H27 0.9500 . ?
C27 C26 1.396(13) . ?
C27 C22 1.372(15) . ?
C29 C34 1.402(15) . ?
C29 C30 1.391(15) . ?
N2 H2 1.0000 . ?
N2 C6 1.471(16) . ?
N2 C7 1.502(16) . ?
C25 C24 1.416(15) . ?
C25 C26 1.371(15) . ?
C25 C28 1.497(13) . ?
C57 C58 1.393(16) . ?
C57 C62 1.374(14) . ?
C24 H24 0.9500 . ?
C24 C23 1.394(14) . ?
C26 H26 0.9500 . ?
C15 C20 1.341(14) . ?
C15 C16 1.368(16) . ?
C9 H9 0.9500 . ?
C9 C8 1.417(19) . ?
C9 C10 1.401(18) . ?
C22 C21 1.507(13) . ?
C22 C23 1.409(15) . ?
C20 C19 1.364(16) . ?
C39 C40 1.409(17) . ?
C39 C42 1.485(15) . ?
C39 C38 1.392(16) . ?
C53 C54 1.381(16) . ?
C53 C56 1.494(15) . ?
C53 C52 1.382(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.399(16) . ?
C33 C32 1.397(17) . ?
C36 C41 1.399(15) . ?
C36 C37 1.392(16) . ?
C36 C35 1.505(15) . ?
C58 H58 0.9500 . ?
C58 C59 1.358(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C41 H41 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.393(15) . ?
C11 C10 1.413(17) . ?
C11 C14 1.492(16) . ?
C11 C12 1.391(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C18 1.356(18) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C8 C13 1.383(17) . ?
C8 C7 1.509(17) . ?
C23 H23 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.380(17) . ?
C62 C61 1.379(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(17) . ?
C1 C6 1.322(18) . ?
C1 C2 1.456(17) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C10 H10 0.9500 . ?
C61 H61 0.9500 . ?
C61 C60 1.36(2) . ?
C38 H38 0.9500 . ?
N7 H7 1.0000 . ?
N7 C84 1.495(17) . ?
N7 C43 1.431(12) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.37(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.386(18) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.499(16) . ?
C52 H52 0.9500 . ?
C52 C51 1.389(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C31 H31 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.398(17) . ?
C64 C63 1.500(19) . ?
C64 C65 1.372(19) . ?
C64 C69 1.37(2) . ?
C12 H12 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.382(18) . ?
C50 C55 1.380(16) . ?
C55 H55 0.9500 . ?
C67 C68 1.37(2) . ?
C67 C66 1.39(2) . ?
C67 C70 1.53(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C17 1.407(19) . ?
C65 H65 0.9500 . ?
C65 C66 1.37(2) . ?
C6 C5 1.41(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.41(2) . ?
C2 H2A 0.9500 . ?
C2 C3 1.39(2) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C81 1.51(2) . ?
C48 C47 1.449(16) . ?
C48 C43 1.254(15) . ?
C66 H66 0.9500 . ?
C17 H17 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C69 H69 0.9500 . ?
C5 H5A 0.9500 . ?
C5 C4 1.38(2) . ?
C3 H3A 0.9500 . ?
C3 C4 1.37(2) . ?
C47 H47 0.9500 . ?
C47 C46 1.30(2) . ?
C4 H4A 0.9500 . ?
C81 C80 1.41(2) . ?
C81 C82 1.32(2) . ?
C60 H60 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.38(2) . ?
N11 H11 1.0000 . ?
N11 C71 1.538(17) . ?
N11 C70 1.537(14) . ?
C45 H45 0.9500 . ?
C45 C44 1.46(2) . ?
C80 H80 0.9500 . ?
C80 C79 1.36(2) . ?
C71 C76 1.25(3) . ?
C71 C72 1.35(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.39(2) . ?
C44 H44 0.9500 . ?
C44 C43 1.525(17) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C79 H79 0.9500 . ?
C79 C78 1.43(2) . ?
C76 N12 1.521(16) . ?
C76 C75 1.38(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.38(3) . ?
N12 H12A 1.0000 . ?
N12 C77 1.515(17) . ?
C75 H75 0.9500 . ?
C75 C74 1.42(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.41(4) . ?
C78 C83 1.35(3) . ?
C78 C77 1.507(16) . ?
C83 H83 0.9500 . ?
C74 H74 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C3G C2G 1.478(17) . ?
C3G C4G 1.43(3) . ?
C3G C5G 1.489(18) . ?
C2G H2G 0.9500 . ?
C2G C1G 1.504(17) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1G O1G 1.421(18) . ?
C4G H4GA 0.9800 . ?
C4G H4GB 0.9800 . ?
C4G H4GC 0.9800 . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C6G C5G 1.528(19) . ?
C6G C7G 1.497(19) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C7G H7G 0.9500 . ?
C7G C8G 1.411(16) . ?
C9G H9GA 0.9800 . ?
C9G H9GB 0.9800 . ?
C9G H9GC 0.9800 . ?
C9G C8G 1.580(18) . ?
C10G H10B 0.9800 . ?
C10G H10C 0.9800 . ?
C10G H10D 0.9800 . ?
C10G C8G 1.566(18) . ?
Cl2C C1C 1.67(2) . ?
Cl3C C1C 1.699(19) . ?
Cl1C C1C 1.686(19) . ?
C1C H1C 1.0000 . ?
O2G C11G 1.43(2) . ?
C14G C13G 1.55(2) . ?
C13G C12G 1.346(14) . ?
C13G C15G 1.56(2) . ?
C11G H11A 0.9900 . ?
C11G H11B 0.9900 . ?
C11G C12G 1.56(2) . ?
C12G H12G 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
Cl6 Pd3 Cl5 94.12(9) . . ?
N5 Pd3 Cl5 91.4(3) . . ?
N5 Pd3 Cl6 170.3(2) . . ?
N5 Pd3 N6 84.9(3) . . ?
N6 Pd3 Cl5 174.5(2) . . ?
N6 Pd3 Cl6 90.1(2) . . ?
Cl3 Pd2 Cl4 92.75(12) . . ?
N4 Pd2 Cl3 174.4(3) . . ?
N4 Pd2 Cl4 92.4(3) . . ?
N3 Pd2 Cl3 90.5(3) . . ?
N3 Pd2 Cl4 176.3(3) . . ?
N3 Pd2 N4 84.4(4) . . ?
Cl9 Pd5 Cl10 93.86(11) . . ?
N9 Pd5 Cl9 90.7(3) . . ?
N9 Pd5 Cl10 175.1(3) . . ?
N9 Pd5 N10 84.0(4) . . ?
N10 Pd5 Cl9 174.1(3) . . ?
N10 Pd5 Cl10 91.5(3) . . ?
Cl1 Pd1 Cl2 92.34(12) . . ?
N1 Pd1 Cl2 176.6(3) . . ?
N1 Pd1 Cl1 90.2(3) . . ?
N1 Pd1 N2 84.7(4) . . ?
N2 Pd1 Cl2 92.7(3) . . ?
N2 Pd1 Cl1 174.9(3) . . ?
Cl8 Pd4 Cl7 91.12(18) . . ?
N8 Pd4 Cl7 173.0(3) . . ?
N8 Pd4 Cl8 90.1(3) . . ?
N8 Pd4 N7 85.6(4) . . ?
N7 Pd4 Cl7 93.4(3) . . ?
N7 Pd4 Cl8 175.3(3) . . ?
N11 Pd6 Cl11 91.2(6) . . ?
N11 Pd6 Cl12 175.8(6) . . ?
N12 Pd6 Cl11 175.1(5) . . ?
N12 Pd6 N11 83.9(7) . . ?
N12 Pd6 Cl12 91.9(5) . . ?
Cl12 Pd6 Cl11 93.0(3) . . ?
Pd3 N5 H5 107.1 . . ?
C29 N5 Pd3 106.9(6) . . ?
C29 N5 H5 107.1 . . ?
C29 N5 C28 114.7(8) . . ?
C28 N5 Pd3 113.4(6) . . ?
C28 N5 H5 107.1 . . ?
Pd1 N1 H1 108.5 . . ?
C42 N1 Pd1 110.5(7) . . ?
C42 N1 H1 108.5 . . ?
C1 N1 Pd1 105.7(7) . . ?
C1 N1 H1 108.5 . . ?
C1 N1 C42 115.1(9) . . ?
Pd2 N4 H4 104.6 . . ?
C20 N4 Pd2 109.3(6) . . ?
C20 N4 H4 104.6 . . ?
C20 N4 C21 114.6(9) . . ?
C21 N4 Pd2 117.6(7) . . ?
C21 N4 H4 104.6 . . ?
Pd3 N6 H6 105.8 . . ?
C34 N6 Pd3 107.7(6) . . ?
C34 N6 H6 105.8 . . ?
C34 N6 C35 115.0(8) . . ?
C35 N6 Pd3 115.7(7) . . ?
C35 N6 H6 105.8 . . ?
Pd2 N3 H3 109.3 . . ?
C15 N3 Pd2 108.3(6) . . ?
C15 N3 H3 109.3 . . ?
C14 N3 Pd2 107.7(7) . . ?
C14 N3 H3 109.3 . . ?
C14 N3 C15 112.8(8) . . ?
Pd5 N9 H9A 107.9 . . ?
C57 N9 Pd5 107.7(6) . . ?
C57 N9 H9A 107.9 . . ?
C57 N9 C56 114.9(9) . . ?
C56 N9 Pd5 110.2(7) . . ?
C56 N9 H9A 107.9 . . ?
Pd5 N10 H10A 106.6 . . ?
C62 N10 Pd5 108.4(6) . . ?
C62 N10 H10A 106.6 . . ?
C62 N10 C63 114.2(10) . . ?
C63 N10 Pd5 113.7(8) . . ?
C63 N10 H10A 106.6 . . ?
Pd4 N8 H8 106.2 . . ?
C49 N8 Pd4 119.7(8) . . ?
C49 N8 H8 106.2 . . ?
C48 N8 Pd4 106.8(7) . . ?
C48 N8 H8 106.2 . . ?
C48 N8 C49 111.0(10) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
C22 C27 C26 121.1(10) . . ?
C34 C29 N5 117.5(9) . . ?
C30 C29 N5 122.2(10) . . ?
C30 C29 C34 120.3(10) . . ?
Pd1 N2 H2 106.4 . . ?
C6 N2 Pd1 107.9(8) . . ?
C6 N2 H2 106.4 . . ?
C6 N2 C7 114.0(10) . . ?
C7 N2 Pd1 115.1(8) . . ?
C7 N2 H2 106.4 . . ?
C24 C25 C28 120.7(10) . . ?
C26 C25 C24 119.6(9) . . ?
C26 C25 C28 119.4(10) . . ?
C58 C57 N9 121.4(9) . . ?
C62 C57 N9 118.1(10) . . ?
C62 C57 C58 120.5(10) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 C25 118.1(10) . . ?
C23 C24 H24 120.9 . . ?
C27 C26 H26 119.5 . . ?
C25 C26 C27 121.0(10) . . ?
C25 C26 H26 119.5 . . ?
C20 C15 N3 116.5(9) . . ?
C20 C15 C16 124.7(11) . . ?
C16 C15 N3 118.8(10) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0(11) . . ?
C27 C22 C21 121.4(10) . . ?
C27 C22 C23 117.8(9) . . ?
C23 C22 C21 120.7(10) . . ?
C15 C20 N4 119.1(10) . . ?
C15 C20 C19 119.9(11) . . ?
C19 C20 N4 120.9(10) . . ?
C40 C39 C42 121.0(10) . . ?
C38 C39 C40 117.4(10) . . ?
C38 C39 C42 121.5(11) . . ?
C54 C53 C56 122.8(9) . . ?
C54 C53 C52 117.9(11) . . ?
C52 C53 C56 119.2(11) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.4(11) . . ?
C41 C36 C35 121.4(10) . . ?
C37 C36 C41 118.8(10) . . ?
C37 C36 C35 119.8(10) . . ?
C29 C34 N6 117.6(10) . . ?
C33 C34 N6 121.9(10) . . ?
C33 C34 C29 120.3(10) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 C57 119.1(10) . . ?
C59 C58 H58 120.4 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.9(10) . . ?
C41 C40 H40 119.5 . . ?
N5 C28 H28A 109.2 . . ?
N5 C28 H28B 109.2 . . ?
C25 C28 N5 112.2(8) . . ?
C25 C28 H28A 109.2 . . ?
C25 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C36 C41 H41 119.6 . . ?
C40 C41 C36 120.8(11) . . ?
C40 C41 H41 119.6 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(10) . . ?
C38 C37 H37 120.0 . . ?
C10 C11 C14 117.9(12) . . ?
C12 C11 C10 117.5(11) . . ?
C12 C11 C14 124.5(11) . . ?
N4 C21 C22 111.2(9) . . ?
N4 C21 H21A 109.4 . . ?
N4 C21 H21B 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C20 C19 H19 120.7 . . ?
C18 C19 C20 118.6(11) . . ?
C18 C19 H19 120.7 . . ?
N1 C42 H42A 108.9 . . ?
N1 C42 H42B 108.9 . . ?
C39 C42 N1 113.4(9) . . ?
C39 C42 H42A 108.9 . . ?
C39 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C9 C8 C7 117.9(11) . . ?
C13 C8 C9 119.1(12) . . ?
C13 C8 C7 122.9(13) . . ?
C24 C23 C22 122.2(10) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.1(10) . . ?
C55 C54 H54 119.4 . . ?
C57 C62 N10 117.8(11) . . ?
C57 C62 C61 120.3(11) . . ?
C61 C62 N10 121.9(10) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(11) . . ?
C31 C30 H30 120.5 . . ?
C6 C1 N1 122.0(11) . . ?
C6 C1 C2 120.8(12) . . ?
C2 C1 N1 117.2(11) . . ?
N9 C56 H56A 108.8 . . ?
N9 C56 H56B 108.8 . . ?
C53 C56 N9 113.8(9) . . ?
C53 C56 H56A 108.8 . . ?
C53 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C9 C10 C11 120.6(12) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C62 C61 H61 120.4 . . ?
C60 C61 C62 119.2(11) . . ?
C60 C61 H61 120.4 . . ?
C39 C38 C37 122.0(11) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
Pd4 N7 H7 108.3 . . ?
C84 N7 Pd4 116.6(9) . . ?
C84 N7 H7 108.3 . . ?
C43 N7 Pd4 97.9(7) . . ?
C43 N7 H7 108.3 . . ?
C43 N7 C84 116.8(10) . . ?
C8 C13 H13 119.9 . . ?
C8 C13 C12 120.2(13) . . ?
C12 C13 H13 119.9 . . ?
N3 C14 H14A 108.6 . . ?
N3 C14 H14B 108.6 . . ?
C11 C14 N3 114.7(9) . . ?
C11 C14 H14A 108.6 . . ?
C11 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C19 C18 H18 119.4 . . ?
C19 C18 C17 121.1(13) . . ?
C17 C18 H18 119.4 . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.5(12) . . ?
C31 C32 H32 119.7 . . ?
N8 C49 H49A 109.3 . . ?
N8 C49 H49B 109.3 . . ?
N8 C49 C50 111.5(10) . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
C53 C52 H52 119.8 . . ?
C53 C52 C51 120.5(12) . . ?
C51 C52 H52 119.8 . . ?
N6 C35 C36 111.3(8) . . ?
N6 C35 H35A 109.4 . . ?
N6 C35 H35B 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C30 C31 C32 121.2(11) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0(12) . . ?
C60 C59 H59 120.0 . . ?
C65 C64 C63 120.3(13) . . ?
C65 C64 C69 119.1(14) . . ?
C69 C64 C63 120.6(13) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.5(11) . . ?
C13 C12 H12 118.8 . . ?
C52 C51 H51 119.1 . . ?
C50 C51 C52 121.7(11) . . ?
C50 C51 H51 119.1 . . ?
C51 C50 C49 121.5(11) . . ?
C55 C50 C49 121.3(12) . . ?
C55 C50 C51 117.2(11) . . ?
C54 C55 H55 119.2 . . ?
C50 C55 C54 121.5(12) . . ?
C50 C55 H55 119.2 . . ?
C68 C67 C66 118.1(16) . . ?
C68 C67 C70 119.8(16) . . ?
C66 C67 C70 122.0(16) . . ?
N10 C63 H63A 109.1 . . ?
N10 C63 H63B 109.1 . . ?
C64 C63 N10 112.6(9) . . ?
C64 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C15 C16 H16 122.9 . . ?
C15 C16 C17 114.2(13) . . ?
C17 C16 H16 122.9 . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.5(15) . . ?
C66 C65 H65 119.7 . . ?
C1 C6 N2 116.9(12) . . ?
C1 C6 C5 122.0(13) . . ?
C5 C6 N2 120.8(13) . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.4(16) . . ?
C69 C68 H68 119.8 . . ?
C1 C2 H2A 122.2 . . ?
C3 C2 C1 115.6(13) . . ?
C3 C2 H2A 122.2 . . ?
N7 C84 H84A 109.2 . . ?
N7 C84 H84B 109.2 . . ?
N7 C84 C81 112.0(12) . . ?
H84A C84 H84B 107.9 . . ?
C81 C84 H84A 109.2 . . ?
C81 C84 H84B 109.2 . . ?
C47 C48 N8 125.2(12) . . ?
C43 C48 N8 113.9(9) . . ?
C43 C48 C47 120.6(12) . . ?
C67 C66 H66 119.2 . . ?
C65 C66 C67 121.6(16) . . ?
C65 C66 H66 119.2 . . ?
C18 C17 C16 121.4(13) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
N2 C7 C8 110.9(9) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
C64 C69 C68 120.2(15) . . ?
C64 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 C6 118.4(15) . . ?
C4 C5 H5A 120.8 . . ?
C2 C3 H3A 118.6 . . ?
C4 C3 C2 122.7(15) . . ?
C4 C3 H3A 118.6 . . ?
C48 C47 H47 117.5 . . ?
C46 C47 C48 124.9(15) . . ?
C46 C47 H47 117.5 . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 C5 120.2(16) . . ?
C3 C4 H4A 119.9 . . ?
C80 C81 C84 120.1(14) . . ?
C82 C81 C84 123.6(16) . . ?
C82 C81 C80 116.3(17) . . ?
C61 C60 C59 120.9(13) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C47 C46 H46 120.1 . . ?
C47 C46 C45 119.8(17) . . ?
C45 C46 H46 120.1 . . ?
Pd6 N11 H11 108.3 . . ?
C71 N11 Pd6 109.2(12) . . ?
C71 N11 H11 108.3 . . ?
C70 N11 Pd6 108.5(10) . . ?
C70 N11 H11 108.3 . . ?
C70 N11 C71 114.1(14) . . ?
C46 C45 H45 121.1 . . ?
C46 C45 C44 117.8(16) . . ?
C44 C45 H45 121.1 . . ?
C81 C80 H80 118.4 . . ?
C79 C80 C81 123.2(17) . . ?
C79 C80 H80 118.4 . . ?
C76 C71 N11 112.7(19) . . ?
C76 C71 C72 129(2) . . ?
C72 C71 N11 118(2) . . ?
C81 C82 H82 118.7 . . ?
C81 C82 C83 122.5(18) . . ?
C83 C82 H82 118.7 . . ?
C45 C44 H44 120.8 . . ?
C45 C44 C43 118.3(14) . . ?
C43 C44 H44 120.8 . . ?
C67 C70 N11 112.6(13) . . ?
C67 C70 H70A 109.1 . . ?
C67 C70 H70B 109.1 . . ?
N11 C70 H70A 109.1 . . ?
N11 C70 H70B 109.1 . . ?
H70A C70 H70B 107.8 . . ?
C80 C79 H79 120.7 . . ?
C80 C79 C78 118.6(18) . . ?
C78 C79 H79 120.7 . . ?
C71 C76 N12 122(2) . . ?
C71 C76 C75 119(2) . . ?
C75 C76 N12 118(2) . . ?
C71 C72 H72 122.1 . . ?
C71 C72 C73 116(3) . . ?
C73 C72 H72 122.1 . . ?
Pd6 N12 H12A 105.6 . . ?
C76 N12 Pd6 107.4(15) . . ?
C76 N12 H12A 105.6 . . ?
C77 N12 Pd6 115.8(13) . . ?
C77 N12 C76 115.8(17) . . ?
C77 N12 H12A 105.6 . . ?
C76 C75 H75 121.2 . . ?
C76 C75 C74 118(3) . . ?
C74 C75 H75 121.2 . . ?
C72 C73 H73 120.5 . . ?
C72 C73 C74 119(3) . . ?
C74 C73 H73 120.5 . . ?
C79 C78 C77 121.6(19) . . ?
C83 C78 C79 117.4(15) . . ?
C83 C78 C77 121.0(19) . . ?
C82 C83 H83 119.0 . . ?
C78 C83 C82 121.9(17) . . ?
C78 C83 H83 119.0 . . ?
C75 C74 H74 120.3 . . ?
C73 C74 C75 119(3) . . ?
C73 C74 H74 120.3 . . ?
N7 C43 C44 111.4(11) . . ?
C48 C43 N7 129.7(10) . . ?
C48 C43 C44 117.9(10) . . ?
N12 C77 H77A 108.9 . . ?
N12 C77 H77B 108.9 . . ?
C78 C77 N12 113.6(18) . . ?
C78 C77 H77A 108.9 . . ?
C78 C77 H77B 108.9 . . ?
H77A C77 H77B 107.7 . . ?
C2G C3G C5G 126(2) . . ?
C4G C3G C2G 124(2) . . ?
C4G C3G C5G 110(2) . . ?
C3G C2G H2G 116.6 . . ?
C3G C2G C1G 126.8(19) . . ?
C1G C2G H2G 116.6 . . ?
C2G C1G H1GA 110.9 . . ?
C2G C1G H1GB 110.9 . . ?
H1GA C1G H1GB 108.9 . . ?
O1G C1G C2G 104(3) . . ?
O1G C1G H1GA 110.9 . . ?
O1G C1G H1GB 110.9 . . ?
C3G C4G H4GA 109.5 . . ?
C3G C4G H4GB 109.5 . . ?
C3G C4G H4GC 109.5 . . ?
H4GA C4G H4GB 109.5 . . ?
H4GA C4G H4GC 109.5 . . ?
H4GB C4G H4GC 109.5 . . ?
H6GA C6G H6GB 108.9 . . ?
C5G C6G H6GA 110.9 . . ?
C5G C6G H6GB 110.9 . . ?
C7G C6G H6GA 110.9 . . ?
C7G C6G H6GB 110.9 . . ?
C7G C6G C5G 104(3) . . ?
C3G C5G C6G 103(3) . . ?
C3G C5G H5GA 111.1 . . ?
C3G C5G H5GB 111.1 . . ?
C6G C5G H5GA 111.1 . . ?
C6G C5G H5GB 111.1 . . ?
H5GA C5G H5GB 109.1 . . ?
C6G C7G H7G 120.7 . . ?
C8G C7G C6G 119(3) . . ?
C8G C7G H7G 120.7 . . ?
H9GA C9G H9GB 109.5 . . ?
H9GA C9G H9GC 109.5 . . ?
H9GB C9G H9GC 109.5 . . ?
C8G C9G H9GA 109.5 . . ?
C8G C9G H9GB 109.5 . . ?
C8G C9G H9GC 109.5 . . ?
H10B C10G H10C 109.5 . . ?
H10B C10G H10D 109.5 . . ?
H10C C10G H10D 109.5 . . ?
C8G C10G H10B 109.5 . . ?
C8G C10G H10C 109.5 . . ?
C8G C10G H10D 109.5 . . ?
C7G C8G C9G 131(2) . . ?
C7G C8G C10G 133(2) . . ?
C10G C8G C9G 96(2) . . ?
Cl2C C1C Cl3C 118.7(19) . . ?
Cl2C C1C Cl1C 116.9(18) . . ?
Cl2C C1C H1C 97.9 . . ?
Cl3C C1C H1C 97.9 . . ?
Cl1C C1C Cl3C 118.9(19) . . ?
Cl1C C1C H1C 97.9 . . ?
C14G C13G C15G 123(4) . . ?
C12G C13G C14G 119(2) . . ?
C12G C13G C15G 118(2) . . ?
O2G C11G H11A 108.9 . . ?
O2G C11G H11B 108.9 . . ?
O2G C11G C12G 114(2) . . ?
H11A C11G H11B 107.7 . . ?
C12G C11G H11A 108.9 . . ?
C12G C11G H11B 108.9 . . ?
C13G C12G C11G 123(6) . . ?
C13G C12G H12G 118.6 . . ?
C11G C12G H12G 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd3 N5 C29 C34 -22.1(10) . . . . ?
Pd3 N5 C29 C30 157.9(8) . . . . ?
Pd3 N5 C28 C25 -170.4(7) . . . . ?
Pd3 N6 C34 C29 8.6(10) . . . . ?
Pd3 N6 C34 C33 -166.1(8) . . . . ?
Pd3 N6 C35 C36 -55.3(10) . . . . ?
Pd2 N4 C20 C15 5.5(10) . . . . ?
Pd2 N4 C20 C19 -171.2(8) . . . . ?
Pd2 N4 C21 C22 -51.6(12) . . . . ?
Pd2 N3 C15 C20 -15.2(10) . . . . ?
Pd2 N3 C15 C16 164.7(8) . . . . ?
Pd2 N3 C14 C11 -163.3(9) . . . . ?
Pd5 N9 C57 C58 164.1(9) . . . . ?
Pd5 N9 C57 C62 -18.5(12) . . . . ?
Pd5 N9 C56 C53 -173.8(7) . . . . ?
Pd5 N10 C62 C57 8.8(13) . . . . ?
Pd5 N10 C62 C61 -168.1(10) . . . . ?
Pd5 N10 C63 C64 -47.2(13) . . . . ?
Pd1 N1 C42 C39 -174.8(8) . . . . ?
Pd1 N1 C1 C6 -17.5(13) . . . . ?
Pd1 N1 C1 C2 164.2(8) . . . . ?
Pd1 N2 C6 C1 3.5(13) . . . . ?
Pd1 N2 C6 C5 -170.7(11) . . . . ?
Pd1 N2 C7 C8 -47.8(13) . . . . ?
Pd4 N8 C49 C50 65.2(14) . . . . ?
Pd4 N8 C48 C47 162.1(10) . . . . ?
Pd4 N8 C48 C43 -11.4(12) . . . . ?
Pd4 N7 C84 C81 68.5(13) . . . . ?
Pd4 N7 C43 C48 23.1(13) . . . . ?
Pd4 N7 C43 C44 -169.1(8) . . . . ?
Pd6 N11 C71 C76 -20(2) . . . . ?
Pd6 N11 C71 C72 158.8(14) . . . . ?
Pd6 N11 C70 C67 -179.7(13) . . . . ?
Pd6 N12 C77 C78 -45(2) . . . . ?
N5 C29 C34 N6 9.4(13) . . . . ?
N5 C29 C34 C33 -175.9(9) . . . . ?
N5 C29 C30 C31 176.7(9) . . . . ?
N1 C1 C6 N2 9.9(17) . . . . ?
N1 C1 C6 C5 -176.0(12) . . . . ?
N1 C1 C2 C3 178.8(12) . . . . ?
N4 C20 C19 C18 174.8(10) . . . . ?
N3 C15 C20 N4 6.6(13) . . . . ?
N3 C15 C20 C19 -176.6(9) . . . . ?
N3 C15 C16 C17 177.4(10) . . . . ?
N9 C57 C58 C59 177.4(11) . . . . ?
N9 C57 C62 N10 6.7(16) . . . . ?
N9 C57 C62 C61 -176.4(11) . . . . ?
N10 C62 C61 C60 175.6(12) . . . . ?
N8 C49 C50 C51 86.6(14) . . . . ?
N8 C49 C50 C55 -93.2(15) . . . . ?
N8 C48 C47 C46 178.6(13) . . . . ?
N8 C48 C43 N7 -9.4(17) . . . . ?
N8 C48 C43 C44 -176.6(10) . . . . ?
C27 C22 C21 N4 104.5(12) . . . . ?
C27 C22 C23 C24 -0.4(15) . . . . ?
C29 N5 C28 C25 66.3(12) . . . . ?
C29 C30 C31 C32 -0.6(17) . . . . ?
N2 C6 C5 C4 173.2(14) . . . . ?
C25 C24 C23 C22 -0.2(15) . . . . ?
C57 N9 C56 C53 64.3(11) . . . . ?
C57 C58 C59 C60 -0.8(19) . . . . ?
C57 C62 C61 C60 -1(2) . . . . ?
C24 C25 C26 C27 -3.1(15) . . . . ?
C24 C25 C28 N5 -93.2(11) . . . . ?
C26 C27 C22 C21 -179.7(9) . . . . ?
C26 C27 C22 C23 -0.7(15) . . . . ?
C26 C25 C24 C23 2.0(14) . . . . ?
C26 C25 C28 N5 81.1(12) . . . . ?
C15 N3 C14 C11 77.3(12) . . . . ?
C15 C20 C19 C18 -2.0(16) . . . . ?
C15 C16 C17 C18 0.6(19) . . . . ?
C9 C8 C13 C12 -1.3(18) . . . . ?
C9 C8 C7 N2 89.1(13) . . . . ?
C22 C27 C26 C25 2.5(15) . . . . ?
C20 N4 C21 C22 78.8(12) . . . . ?
C20 C15 C16 C17 -2.7(17) . . . . ?
C20 C19 C18 C17 0.0(18) . . . . ?
C39 C40 C41 C36 0.5(17) . . . . ?
C53 C54 C55 C50 -1.7(19) . . . . ?
C53 C52 C51 C50 -0.3(19) . . . . ?
C33 C32 C31 C30 3.7(18) . . . . ?
C36 C37 C38 C39 -1.9(17) . . . . ?
C34 N6 C35 C36 71.4(12) . . . . ?
C34 C29 C30 C31 -3.3(15) . . . . ?
C34 C33 C32 C31 -2.8(17) . . . . ?
C58 C57 C62 N10 -175.9(11) . . . . ?
C58 C57 C62 C61 1.0(19) . . . . ?
C58 C59 C60 C61 1(2) . . . . ?
C40 C39 C42 N1 -101.4(13) . . . . ?
C40 C39 C38 C37 1.7(17) . . . . ?
C28 N5 C29 C34 104.6(10) . . . . ?
C28 N5 C29 C30 -75.5(12) . . . . ?
C28 C25 C24 C23 176.2(9) . . . . ?
C28 C25 C26 C27 -177.5(9) . . . . ?
C41 C36 C37 C38 1.3(16) . . . . ?
C41 C36 C35 N6 -85.5(13) . . . . ?
C37 C36 C41 C40 -0.7(16) . . . . ?
C37 C36 C35 N6 94.7(12) . . . . ?
C21 N4 C20 C15 -128.8(10) . . . . ?
C21 N4 C20 C19 54.4(12) . . . . ?
C21 C22 C23 C24 178.5(10) . . . . ?
C19 C18 C17 C16 1(2) . . . . ?
C42 N1 C1 C6 104.7(13) . . . . ?
C42 N1 C1 C2 -73.6(12) . . . . ?
C42 C39 C40 C41 177.3(11) . . . . ?
C42 C39 C38 C37 -176.6(11) . . . . ?
C8 C9 C10 C11 -0.1(17) . . . . ?
C8 C13 C12 C11 -0.5(19) . . . . ?
C23 C22 C21 N4 -74.3(13) . . . . ?
C54 C53 C56 N9 -100.0(12) . . . . ?
C54 C53 C52 C51 -0.2(18) . . . . ?
C62 N10 C63 C64 78.0(14) . . . . ?
C62 C57 C58 C59 0.0(18) . . . . ?
C62 C61 C60 C59 0(2) . . . . ?
C30 C29 C34 N6 -170.6(9) . . . . ?
C30 C29 C34 C33 4.2(15) . . . . ?
C1 N1 C42 C39 65.6(13) . . . . ?
C1 C6 C5 C4 -1(2) . . . . ?
C1 C2 C3 C4 -5(2) . . . . ?
C56 N9 C57 C58 -72.6(13) . . . . ?
C56 N9 C57 C62 104.8(12) . . . . ?
C56 C53 C54 C55 178.9(11) . . . . ?
C56 C53 C52 C51 -178.0(11) . . . . ?
C10 C9 C8 C13 1.6(17) . . . . ?
C10 C9 C8 C7 -175.5(10) . . . . ?
C10 C11 C14 N3 82.3(13) . . . . ?
C10 C11 C12 C13 2.0(18) . . . . ?
C38 C39 C40 C41 -1.0(17) . . . . ?
C38 C39 C42 N1 76.8(15) . . . . ?
N7 C84 C81 C80 -101.4(18) . . . . ?
N7 C84 C81 C82 77(2) . . . . ?
C13 C8 C7 N2 -87.9(15) . . . . ?
C14 N3 C15 C20 103.9(10) . . . . ?
C14 N3 C15 C16 -76.2(12) . . . . ?
C14 C11 C10 C9 176.4(10) . . . . ?
C14 C11 C12 C13 -175.9(11) . . . . ?
C32 C33 C34 N6 173.4(10) . . . . ?
C32 C33 C34 C29 -1.1(16) . . . . ?
C49 N8 C48 C47 -65.9(15) . . . . ?
C49 N8 C48 C43 120.7(11) . . . . ?
C49 C50 C55 C54 -179.1(11) . . . . ?
C52 C53 C54 C55 1.2(17) . . . . ?
C52 C53 C56 N9 77.7(13) . . . . ?
C52 C51 C50 C49 -179.9(11) . . . . ?
C52 C51 C50 C55 -0.2(18) . . . . ?
C35 N6 C34 C29 -122.1(10) . . . . ?
C35 N6 C34 C33 63.2(12) . . . . ?
C35 C36 C41 C40 179.6(10) . . . . ?
C35 C36 C37 C38 -178.9(10) . . . . ?
C64 C65 C66 C67 0(2) . . . . ?
C12 C11 C10 C9 -1.7(17) . . . . ?
C12 C11 C14 N3 -99.8(13) . . . . ?
C51 C50 C55 C54 1.2(18) . . . . ?
C67 C68 C69 C64 -0.8(19) . . . . ?
C63 N10 C62 C57 -119.1(12) . . . . ?
C63 N10 C62 C61 64.0(16) . . . . ?
C63 C64 C65 C66 179.2(11) . . . . ?
C63 C64 C69 C68 -179.1(11) . . . . ?
C16 C15 C20 N4 -173.3(10) . . . . ?
C16 C15 C20 C19 3.5(16) . . . . ?
C65 C64 C63 N10 87.7(14) . . . . ?
C65 C64 C69 C68 0.3(17) . . . . ?
C6 N2 C7 C8 77.6(14) . . . . ?
C6 C1 C2 C3 0.5(19) . . . . ?
C6 C5 C4 C3 -4(3) . . . . ?
C68 C67 C66 C65 -1(2) . . . . ?
C68 C67 C70 N11 -91.1(19) . . . . ?
C2 C1 C6 N2 -171.8(10) . . . . ?
C2 C1 C6 C5 2(2) . . . . ?
C2 C3 C4 C5 7(3) . . . . ?
C84 N7 C43 C48 -102.2(15) . . . . ?
C84 N7 C43 C44 65.7(13) . . . . ?
C84 C81 C80 C79 179.9(17) . . . . ?
C84 C81 C82 C83 178.8(18) . . . . ?
C48 N8 C49 C50 -60.0(14) . . . . ?
C48 C47 C46 C45 3(2) . . . . ?
C66 C67 C68 C69 1(2) . . . . ?
C66 C67 C70 N11 86(2) . . . . ?
C7 N2 C6 C1 -125.6(12) . . . . ?
C7 N2 C6 C5 60.2(16) . . . . ?
C7 C8 C13 C12 175.6(11) . . . . ?
C69 C64 C63 N10 -92.9(14) . . . . ?
C69 C64 C65 C66 -0.2(18) . . . . ?
C47 C48 C43 N7 176.8(11) . . . . ?
C47 C48 C43 C44 9.6(17) . . . . ?
C47 C46 C45 C44 0(2) . . . . ?
C81 C80 C79 C78 1(3) . . . . ?
C81 C82 C83 C78 2(4) . . . . ?
C46 C45 C44 C43 2(2) . . . . ?
N11 C71 C76 N12 8(3) . . . . ?
N11 C71 C76 C75 178.1(19) . . . . ?
N11 C71 C72 C73 -177.3(18) . . . . ?
C45 C44 C43 N7 -176.3(12) . . . . ?
C45 C44 C43 C48 -6.9(18) . . . . ?
C80 C81 C82 C83 -3(3) . . . . ?
C80 C79 C78 C83 -3(3) . . . . ?
C80 C79 C78 C77 175(2) . . . . ?
C71 N11 C70 C67 58(2) . . . . ?
C71 C76 N12 Pd6 7(2) . . . . ?
C71 C76 N12 C77 -124(2) . . . . ?
C71 C76 C75 C74 2(4) . . . . ?
C71 C72 C73 C74 -4(3) . . . . ?
C82 C81 C80 C79 2(3) . . . . ?
C70 C67 C68 C69 178.1(12) . . . . ?
C70 C67 C66 C65 -177.9(13) . . . . ?
C70 N11 C71 C76 102(2) . . . . ?
C70 N11 C71 C72 -80(2) . . . . ?
C79 C78 C83 C82 1(3) . . . . ?
C79 C78 C77 N12 -91(3) . . . . ?
C76 C71 C72 C73 1(3) . . . . ?
C76 N12 C77 C78 82(2) . . . . ?
C76 C75 C74 C73 -5(4) . . . . ?
C72 C71 C76 N12 -170.1(18) . . . . ?
C72 C71 C76 C75 0(4) . . . . ?
C72 C73 C74 C75 6(4) . . . . ?
N12 C76 C75 C74 173(2) . . . . ?
C75 C76 N12 Pd6 -163(2) . . . . ?
C75 C76 N12 C77 66(3) . . . . ?
C83 C78 C77 N12 86(3) . . . . ?
C43 N7 C84 C81 -176.3(11) . . . . ?
C43 C48 C47 C46 -8(2) . . . . ?
C77 C78 C83 C82 -176(2) . . . . ?
C3G C2G C1G O1G -148(3) . . . . ?
C2G C3G C5G C6G -112(3) . . . . ?
C4G C3G C2G C1G -173(3) . . . . ?
C4G C3G C5G C6G 72(3) . . . . ?
C6G C7G C8G C9G -172(4) . . . . ?
C6G C7G C8G C10G 9(6) . . . . ?
C5G C3G C2G C1G 10(5) . . . . ?
C5G C6G C7G C8G -121(4) . . . . ?
C7G C6G C5G C3G 88(3) . . . . ?
O2G C11G C12G C13G -108(11) . . . . ?
C14G C13G C12G C11G 161(6) . . . . ?
C15G C13G C12G C11G -9(13) . . . . ?

_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 2.144
_oxdiff_exptl_absorpt_empirical_full_min 0.633
