# 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_geraniol@MMF
_database_code_depnum_ccdc_archive 'CCDC 2076034'
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             2021-02-20
_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         'C42 H42 Cl6 N6 Pd3, 0.61(C10 H17 O), 1.28(O)'
_chemical_formula_sum            'C48.10 H52.37 Cl6 N6 O1.89 Pd3'
_chemical_formula_weight         1276.72
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     '71 4'
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                   19.6098(3)
_cell_length_b                   51.8539(8)
_cell_length_c                   14.21020(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.7540(10)
_cell_angle_gamma                90
_cell_volume                     14442.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20643
_cell_measurement_temperature    93
_cell_measurement_theta_max      71.7970
_cell_measurement_theta_min      3.2490
_shelx_estimated_absorpt_T_max   0.608
_shelx_estimated_absorpt_T_min   0.481
_exptl_absorpt_coefficient_mu    8.254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74441
_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    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5105
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            68503
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.644
_diffrn_reflns_theta_min         3.226
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  89.00   0.50    1.41    --    0.00  19.00 120.00  196
  2  ω     28.00 122.00   0.50    6.89    --   92.10 -82.00 -30.00  188
  3  ω     84.00 181.00   0.50    6.89    --   92.10  45.00-180.00  194
  4  ω      3.00 110.00   0.50    6.89    --   92.10 -61.00 -30.00  214
  5  ω     63.00 109.00   0.50    6.89    --   92.10  82.00  90.00   92
  6  ω    112.00 139.00   0.50    6.89    --   92.10  82.00  90.00   54
  7  ω     74.00 174.00   0.50    6.89    --   92.10  61.00-120.00  200
;
_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      -0.0252709000
_diffrn_orient_matrix_UB_12      0.0263821000
_diffrn_orient_matrix_UB_13      0.0344629000
_diffrn_orient_matrix_UB_21      0.0321316000
_diffrn_orient_matrix_UB_22      0.0131515000
_diffrn_orient_matrix_UB_23      -0.0851729000
_diffrn_orient_matrix_UB_31      -0.0671661000
_diffrn_orient_matrix_UB_32      -0.0036406000
_diffrn_orient_matrix_UB_33      -0.0576108000
_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                17782
_reflns_number_total             27850
_reflns_odcompleteness_completeness 98.79
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.858
_refine_diff_density_min         -2.124
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1242
_refine_ls_number_reflns         27850
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0789
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1561P)²+5.2820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2532
_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
 C57-N9
 1.54 with sigma of 0.02
 Pd5-N9
 1.98 with sigma of 0.02
 C56-N9
 1.5 with sigma of 0.02
 O2G-C11G
 1.28 with sigma of 0.02
 C11G-C12G
 1.35 with sigma of 0.02
 C12G-C13G
 1.54 with sigma of 0.02
 C13G-C15G
 1.54 with sigma of 0.02
 C15G-C16G
 1.54 with sigma of 0.02
 C16G-C17G
 1.54 with sigma of 0.02
 C17G-C18G
 1.34 with sigma of 0.02
 C15G-C17G
 2.5 with sigma of 0.02
 O2G-C12G
 2.4 with sigma of 0.02
 C13G-C14G
 1.54 with sigma of 0.02
 C20G-C18G
 1.54 with sigma of 0.02
 C19G-C17G
 2.5 with sigma of 0.02
 C17G-C20G
 2.5 with sigma of 0.02
 C18G-C20G
 1.54 with sigma of 0.02
 C18G-C19G
 1.54 with sigma of 0.02
 C5G-C6G
 1.5 with sigma of 0.02
 C8G-C6G
 2.5 with sigma of 0.02
 C7G-C6G
 1.45 with sigma of 0.02
 C7G-C8G
 1.34 with sigma of 0.02
 C5G-C7G
 2.6 with sigma of 0.02
 C8G-C9G
 1.54 with sigma of 0.02
 C7G-C9G
 2.5 with sigma of 0.02
 C8G-C10G
 1.54 with sigma of 0.02
 C7G-C10G
 2.5 with sigma of 0.02
3. Restrained planarity
 C16G, C17G, C18G, C20G
 with sigma of 0.1
 C20G, C18G, C19G, C17G, C16G
 with sigma of 0.1
 C10G, C8G, C7G, C6G, C9G
 with sigma of 0.1
4. Rigid bond restraints
 Pd2, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C17G \\sim C18G: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C12G \\sim C11G \\sim C13G \\sim C14G: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C13G \\sim C15G \\sim C16G \\sim C18G \\sim C19G \\sim C20G: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C10G) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
6. 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
 C10G, C8G, C9G
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1G, C1G, C2G, C3G, C4G, C5G, C6G, C7G, C8G, C9G, C10G
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Sof(O3W)=1-FVAR(1)
 Sof(O2G)=Sof(C11G)=Sof(H11A)=Sof(H11B)=Sof(C12G)=Sof(H12G)=Sof(C13G)=
 Sof(C15G)=Sof(H15A)=Sof(H15B)=Sof(C14G)=Sof(H14C)=Sof(H14D)=Sof(H14E)=
 Sof(C20G)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C18G)=Sof(C17G)=Sof(H17G)=
 Sof(C16G)=Sof(H16A)=Sof(H16B)=Sof(C19G)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
 Sof(O1G)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(C3G)=Sof(C2G)=Sof(H2G)=Sof(C5G)=
 Sof(H5GA)=Sof(H5GB)=Sof(C4G)=Sof(H4GA)=Sof(H4GB)=Sof(H4GC)=Sof(C6G)=Sof(H6GA)=
 Sof(H6GB)=Sof(C8G)=Sof(C7G)=Sof(H7G)=Sof(C9G)=Sof(H9GA)=Sof(H9GB)=Sof(H9GC)=
 Sof(C10G)=Sof(H10B)=Sof(H10C)=Sof(H10D)=FVAR(2)
8.a Ternary CH refined with riding coordinates:
 N4(H4), N2(H2), N5(H5), N6(H6), N12(H12A), N3(H3), N7(H7), N11(H11), N1(H1),
 N8(H8), N10(H10A), N9(H9A)
8.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C7(H7A,H7B), C28(H28A,H28B), C77(H77A,H77B), C35(H35A,H35B),
 C84(H84A,H84B), C14(H14A,H14B), C70(H70A,H70B), C42(H42A,H42B), C49(H49A,H49B),
  C63(H63A,H63B), C1G(H1GA,H1GB), C5G(H5GA,H5GB), C56(H56A,H56B), C6G(H6GA,
 H6GB), C11G(H11A,H11B), C15G(H15A,H15B), C16G(H16A,H16B)
8.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C45(H45), C46(H46), C47(H47), C23(H23), C75(H75), C13(H13),
 C10(H10), C24(H24), C16(H16), C27(H27), C12(H12), C40(H40), C17(H17), C19(H19),
  C26(H26), C9(H9), C41(H41), C30(H30), C79(H79), C82(H82), C80(H80), C18(H18),
 C83(H83), C74(H74), C31(H31), C33(H33), C37(H37), C5(H5A), C72(H72), C38(H38),
 C73(H73), C68(H68), C66(H66), C65(H65), C32(H32), C3(H3A), C2(H2A), C4(H4A),
 C55(H55), C69(H69), C52(H52), C51(H51), C54(H54), C61(H61), C60(H60), C2G(H2G),
  C58(H58), C59(H59), C7G(H7G), C12G(H12G), C17G(H17G)
8.d Fitted hexagon refined as free rotating group:
 C48(C43,C44,C45,C46,C47)
8.e Idealised Me refined with riding coordinates:
 C4G(H4GA,H4GB,H4GC), C9G(H9GA,H9GB,H9GC), C10G(H10B,H10C,H10D), C14G(H14C,
 H14D,H14E), C20G(H20A,H20B,H20C), C19G(H19A,H19B,H19C)
;
_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 0.58055(3) 0.51177(2) 0.51516(3) 0.04208(15) Uani 1 1 d . U . . .
Pd3 Pd 0.71597(3) 0.47945(2) -0.09526(4) 0.04862(16) Uani 1 1 d . . . . .
Pd6 Pd 0.43251(3) 0.57724(2) 0.77779(4) 0.05202(17) Uani 1 1 d . . . . .
Pd1 Pd 1.03031(3) 0.51334(2) 0.33129(4) 0.04990(16) Uani 1 1 d . . . . .
Pd4 Pd 0.19197(4) 0.66132(2) 0.25234(5) 0.0650(2) Uani 1 1 d . . . . .
Cl4 Cl 0.58076(10) 0.46741(4) 0.49420(12) 0.0479(4) Uani 1 1 d . . . . .
Cl3 Cl 0.57035(10) 0.50933(4) 0.67644(11) 0.0511(5) Uani 1 1 d . . . . .
Cl12 Cl 0.52672(11) 0.58592(5) 0.69083(13) 0.0592(5) Uani 1 1 d . . . . .
Cl2 Cl 0.99670(11) 0.47370(4) 0.38407(14) 0.0572(5) Uani 1 1 d . . . . .
Cl6 Cl 0.79558(11) 0.44836(5) -0.05557(14) 0.0598(5) Uani 1 1 d . . . . .
Cl1 Cl 1.12247(11) 0.49616(5) 0.25570(15) 0.0616(5) Uani 1 1 d . . . . .
Cl11 Cl 0.49352(12) 0.57584(5) 0.91859(14) 0.0674(6) Uani 1 1 d . . . . .
Cl5 Cl 0.63180(12) 0.44970(5) -0.12717(17) 0.0699(6) Uani 1 1 d . . . . .
Cl7 Cl 0.08503(15) 0.64663(6) 0.2104(2) 0.0908(8) Uani 1 1 d . . . . .
Cl8 Cl 0.14886(18) 0.70073(5) 0.2933(3) 0.0988(10) Uani 1 1 d . . . . .
N4 N 0.5747(3) 0.51821(13) 0.3728(4) 0.0428(14) Uani 1 1 d . U . . .
H4 H 0.537226 0.507059 0.346102 0.051 Uiso 1 1 calc R . . . .
N2 N 0.9520(3) 0.53040(14) 0.4007(4) 0.0474(15) Uani 1 1 d . . . . .
H2 H 0.952602 0.523929 0.467038 0.057 Uiso 1 1 calc R . . . .
N5 N 0.6536(3) 0.50976(14) -0.1325(4) 0.0495(16) Uani 1 1 d . . . . .
H5 H 0.639084 0.506243 -0.199391 0.059 Uiso 1 1 calc R . . . .
C34 C 0.7602(3) 0.53299(16) -0.1107(4) 0.0399(17) Uani 1 1 d . . . . .
N6 N 0.7871(3) 0.50762(14) -0.0652(4) 0.0491(16) Uani 1 1 d . . . . .
H6 H 0.831310 0.502820 -0.093794 0.059 Uiso 1 1 calc R . . . .
N12 N 0.3722(4) 0.57697(13) 0.6571(4) 0.0492(16) Uani 1 1 d . . . . .
H12A H 0.394586 0.566040 0.608945 0.059 Uiso 1 1 calc R . . . .
N3 N 0.5866(3) 0.55086(14) 0.5249(4) 0.0463(15) Uani 1 1 d . . . . .
H3 H 0.551761 0.556271 0.570878 0.056 Uiso 1 1 calc R . . . .
N7 N 0.2331(4) 0.62853(14) 0.2001(5) 0.0578(18) Uani 1 1 d . . . . .
H7 H 0.210645 0.625897 0.136658 0.069 Uiso 1 1 calc R . . . .
N11 N 0.3421(4) 0.57071(15) 0.8449(4) 0.0562(18) Uani 1 1 d . . . . .
H11 H 0.349501 0.555598 0.887720 0.067 Uiso 1 1 calc R . . . .
N1 N 1.0533(3) 0.55000(15) 0.2906(5) 0.0555(17) Uani 1 1 d . . . . .
H1 H 1.101815 0.553123 0.311398 0.067 Uiso 1 1 calc R . . . .
C48 C 0.3301(4) 0.65471(10) 0.2273(4) 0.0556(19) Uani 1 1 d . U . . .
C43 C 0.3030(3) 0.63283(11) 0.1838(4) 0.064(2) Uani 1 1 d G U . . .
C44 C 0.3439(4) 0.61747(11) 0.1286(4) 0.075(2) Uani 1 1 d G U . . .
H44 H 0.325431 0.602514 0.098793 0.090 Uiso 1 1 calc R . . . .
C45 C 0.4119(4) 0.62399(15) 0.1169(4) 0.091(3) Uani 1 1 d G U . . .
H45 H 0.439859 0.613495 0.079157 0.109 Uiso 1 1 calc R . . . .
C46 C 0.4390(3) 0.64588(17) 0.1604(5) 0.100(3) Uani 1 1 d G U . . .
H46 H 0.485418 0.650335 0.152465 0.120 Uiso 1 1 calc R . . . .
C47 C 0.3981(4) 0.66124(12) 0.2156(5) 0.095(3) Uani 1 1 d G U . . .
H47 H 0.416548 0.676194 0.245410 0.114 Uiso 1 1 calc R . . . .
C22 C 0.6294(4) 0.51134(17) 0.2197(5) 0.0463(18) Uani 1 1 d . . . . .
C20 C 0.5539(4) 0.54477(17) 0.3590(5) 0.0461(18) Uani 1 1 d . . . . .
C23 C 0.6441(4) 0.53284(17) 0.1662(5) 0.0499(19) Uani 1 1 d . . . . .
H23 H 0.664461 0.547439 0.196103 0.060 Uiso 1 1 calc R . . . .
C6 C 0.9672(4) 0.55803(15) 0.4019(5) 0.0466(18) Uani 1 1 d . . . . .
C21 C 0.6398(4) 0.51091(18) 0.3235(5) 0.0490(19) Uani 1 1 d . . . . .
H21A H 0.676504 0.523151 0.342063 0.059 Uiso 1 1 calc R . . . .
H21B H 0.654277 0.493433 0.343712 0.059 Uiso 1 1 calc R . . . .
C75 C 0.2617(4) 0.55556(16) 0.6106(5) 0.0504(19) Uani 1 1 d . . . . .
H75 H 0.274275 0.555965 0.546617 0.060 Uiso 1 1 calc R . . . .
C29 C 0.6939(4) 0.53284(18) -0.1365(5) 0.051(2) Uani 1 1 d . . . . .
C8 C 0.8237(4) 0.53279(17) 0.4062(5) 0.0488(19) Uani 1 1 d . . . . .
C25 C 0.6020(4) 0.51247(18) 0.0237(5) 0.0494(19) Uani 1 1 d . . . . .
C76 C 0.3063(4) 0.56523(17) 0.6797(5) 0.0519(19) Uani 1 1 d . . . . .
C13 C 0.7883(4) 0.55455(18) 0.3765(5) 0.052(2) Uani 1 1 d . . . . .
H13 H 0.801661 0.563224 0.321115 0.063 Uiso 1 1 calc R . . . .
C10 C 0.7489(4) 0.52924(18) 0.5373(5) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.735769 0.520422 0.592461 0.063 Uiso 1 1 calc R . . . .
C7 C 0.8841(4) 0.52357(19) 0.3539(6) 0.055(2) Uani 1 1 d . . . . .
H7A H 0.882110 0.531089 0.289794 0.065 Uiso 1 1 calc R . . . .
H7B H 0.881217 0.504589 0.347190 0.065 Uiso 1 1 calc R . . . .
C24 C 0.6300(4) 0.53356(17) 0.0712(5) 0.0482(18) Uani 1 1 d . . . . .
H24 H 0.639562 0.548818 0.036994 0.058 Uiso 1 1 calc R . . . .
C16 C 0.5498(4) 0.58745(19) 0.4219(5) 0.054(2) Uani 1 1 d . . . . .
H16 H 0.557820 0.599071 0.472689 0.064 Uiso 1 1 calc R . . . .
C36 C 0.8619(4) 0.52231(18) 0.0733(5) 0.053(2) Uani 1 1 d . . . . .
C27 C 0.5991(4) 0.49041(17) 0.1742(5) 0.0487(19) Uani 1 1 d . . . . .
H27 H 0.587022 0.475683 0.209843 0.058 Uiso 1 1 calc R . . . .
C12 C 0.7340(4) 0.56389(17) 0.4257(5) 0.0488(18) Uani 1 1 d . . . . .
H12 H 0.710658 0.578921 0.404175 0.059 Uiso 1 1 calc R . . . .
C11 C 0.7130(4) 0.55128(17) 0.5077(5) 0.0488(19) Uani 1 1 d . . . . .
C40 C 0.9817(5) 0.5184(2) 0.1134(6) 0.060(2) Uani 1 1 d . . . . .
H40 H 1.022051 0.508269 0.117428 0.072 Uiso 1 1 calc R . . . .
C17 C 0.5227(4) 0.5966(2) 0.3372(6) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.515530 0.614515 0.327930 0.070 Uiso 1 1 calc R . . . .
C15 C 0.5650(4) 0.56195(17) 0.4331(5) 0.0445(17) Uani 1 1 d . . . . .
C19 C 0.5237(4) 0.55286(18) 0.2749(5) 0.0503(19) Uani 1 1 d . . . . .
H19 H 0.515020 0.541057 0.224764 0.060 Uiso 1 1 calc R . . . .
N8 N 0.2920(4) 0.67089(15) 0.2856(5) 0.066(2) Uani 1 1 d . . . . .
H8 H 0.299129 0.688992 0.263689 0.080 Uiso 1 1 calc R . . . .
C78 C 0.3272(4) 0.60471(15) 0.5247(5) 0.0454(17) Uani 1 1 d . . . . .
C26 C 0.5859(4) 0.49059(17) 0.0761(5) 0.0484(19) Uani 1 1 d . . . . .
H26 H 0.566138 0.475937 0.045773 0.058 Uiso 1 1 calc R . . . .
C9 C 0.8030(4) 0.52016(17) 0.4872(6) 0.0502(19) Uani 1 1 d . . . . .
H9 H 0.826559 0.505113 0.508107 0.060 Uiso 1 1 calc R . . . .
C41 C 0.9210(4) 0.50747(19) 0.0773(6) 0.056(2) Uani 1 1 d . . . . .
H41 H 0.920232 0.490122 0.055770 0.067 Uiso 1 1 calc R . . . .
C30 C 0.6667(4) 0.55617(18) -0.1716(5) 0.052(2) Uani 1 1 d . . . . .
H30 H 0.619711 0.557213 -0.189628 0.062 Uiso 1 1 calc R . . . .
C28 C 0.5885(4) 0.51227(19) -0.0815(5) 0.052(2) Uani 1 1 d . . . . .
H28A H 0.558012 0.497675 -0.098466 0.063 Uiso 1 1 calc R . . . .
H28B H 0.565212 0.528450 -0.100717 0.063 Uiso 1 1 calc R . . . .
C79 C 0.2594(4) 0.61155(16) 0.5149(5) 0.0505(19) Uani 1 1 d . . . . .
H79 H 0.235567 0.616550 0.569171 0.061 Uiso 1 1 calc R . . . .
C82 C 0.3264(5) 0.59678(17) 0.3578(6) 0.055(2) Uani 1 1 d . . . . .
H82 H 0.350152 0.591602 0.303668 0.066 Uiso 1 1 calc R . . . .
C71 C 0.2897(5) 0.56313(17) 0.7730(5) 0.0520(19) Uani 1 1 d . . . . .
C80 C 0.2248(5) 0.61134(16) 0.4281(6) 0.056(2) Uani 1 1 d . . . . .
H80 H 0.178200 0.616369 0.423575 0.067 Uiso 1 1 calc R . . . .
C18 C 0.5062(5) 0.5790(2) 0.2656(6) 0.060(2) Uani 1 1 d . . . . .
H18 H 0.482805 0.584803 0.210026 0.071 Uiso 1 1 calc R . . . .
C77 C 0.3641(5) 0.60363(16) 0.6190(5) 0.0505(19) Uani 1 1 d . . . . .
H77A H 0.409851 0.611444 0.613215 0.061 Uiso 1 1 calc R . . . .
H77B H 0.338744 0.614125 0.664464 0.061 Uiso 1 1 calc R . . . .
C81 C 0.2583(4) 0.60379(15) 0.3478(5) 0.0488(18) Uani 1 1 d . . . . .
C83 C 0.3606(5) 0.59713(17) 0.4443(5) 0.053(2) Uani 1 1 d . . . . .
H83 H 0.407213 0.592171 0.448868 0.063 Uiso 1 1 calc R . . . .
C35 C 0.7970(4) 0.50923(18) 0.0399(5) 0.052(2) Uani 1 1 d . . . . .
H35A H 0.796433 0.491533 0.066044 0.062 Uiso 1 1 calc R . . . .
H35B H 0.757846 0.518660 0.065792 0.062 Uiso 1 1 calc R . . . .
C74 C 0.1991(5) 0.54532(17) 0.6338(6) 0.060(2) Uani 1 1 d . . . . .
H74 H 0.167938 0.539320 0.586235 0.071 Uiso 1 1 calc R . . . .
C67 C 0.3223(5) 0.6189(2) 0.8555(6) 0.061(2) Uani 1 1 d . . . . .
C39 C 0.9834(4) 0.5442(2) 0.1435(6) 0.060(2) Uani 1 1 d . . . . .
C84 C 0.2228(5) 0.60382(16) 0.2533(6) 0.059(2) Uani 1 1 d . . . . .
H84A H 0.173407 0.601097 0.261444 0.070 Uiso 1 1 calc R . . . .
H84B H 0.240085 0.589253 0.215794 0.070 Uiso 1 1 calc R . . . .
C31 C 0.7071(5) 0.57703(19) -0.1798(6) 0.060(2) Uani 1 1 d . . . . .
H31 H 0.688568 0.592686 -0.204011 0.072 Uiso 1 1 calc R . . . .
C33 C 0.8049(5) 0.5526(2) -0.1173(6) 0.062(2) Uani 1 1 d . . . . .
H33 H 0.851795 0.551077 -0.099575 0.075 Uiso 1 1 calc R . . . .
C14 C 0.6547(4) 0.56120(17) 0.5623(5) 0.0482(18) Uani 1 1 d . . . . .
H14A H 0.654130 0.580274 0.559155 0.058 Uiso 1 1 calc R . . . .
H14B H 0.661230 0.556167 0.629137 0.058 Uiso 1 1 calc R . . . .
C37 C 0.8630(4) 0.54712(19) 0.1029(6) 0.057(2) Uani 1 1 d . . . . .
H37 H 0.821966 0.556882 0.100495 0.068 Uiso 1 1 calc R . . . .
C5 C 0.9309(5) 0.5740(2) 0.4661(7) 0.063(2) Uani 1 1 d . . . . .
H5A H 0.899325 0.566924 0.508529 0.076 Uiso 1 1 calc R . . . .
C72 C 0.2287(5) 0.55286(19) 0.7993(6) 0.063(2) Uani 1 1 d . . . . .
H72 H 0.217876 0.551781 0.863933 0.076 Uiso 1 1 calc R . . . .
C70 C 0.3208(5) 0.5936(2) 0.9062(6) 0.064(2) Uani 1 1 d . . . . .
H70A H 0.274068 0.590550 0.928142 0.077 Uiso 1 1 calc R . . . .
H70B H 0.351796 0.594543 0.962391 0.077 Uiso 1 1 calc R . . . .
C1 C 1.0113(5) 0.56795(19) 0.3450(7) 0.063(2) Uani 1 1 d . . . . .
C38 C 0.9230(5) 0.5586(2) 0.1369(6) 0.063(2) Uani 1 1 d . . . . .
H38 H 0.923085 0.576206 0.155522 0.076 Uiso 1 1 calc R . . . .
O1G O 0.1784(6) 0.6139(3) 0.0211(7) 0.104(4) Uani 0.786(11) 1 d . U P . .
C42 C 1.0493(4) 0.5549(2) 0.1855(6) 0.061(2) Uani 1 1 d . . . . .
H42A H 1.051754 0.573628 0.173261 0.073 Uiso 1 1 calc R . . . .
H42B H 1.088542 0.546528 0.155436 0.073 Uiso 1 1 calc R . . . .
C73 C 0.1828(5) 0.54403(19) 0.7297(6) 0.064(2) Uani 1 1 d . . . . .
H73 H 0.140190 0.537075 0.747024 0.077 Uiso 1 1 calc R . . . .
C68 C 0.3826(6) 0.6332(2) 0.8576(6) 0.074(3) Uani 1 1 d . . . . .
H68 H 0.421977 0.626971 0.890905 0.089 Uiso 1 1 calc R . . . .
C66 C 0.2671(5) 0.6285(2) 0.8068(7) 0.067(3) Uani 1 1 d . . . . .
H66 H 0.225761 0.618941 0.803989 0.080 Uiso 1 1 calc R . . . .
C65 C 0.2709(7) 0.6527(2) 0.7599(7) 0.076(3) Uani 1 1 d . . . . .
H65 H 0.232106 0.659263 0.726059 0.091 Uiso 1 1 calc R . . . .
C64 C 0.3294(7) 0.6663(2) 0.7635(8) 0.084(3) Uani 1 1 d . . . . .
C32 C 0.7759(6) 0.5758(2) -0.1528(7) 0.072(3) Uani 1 1 d . . . . .
H32 H 0.803790 0.590669 -0.158384 0.087 Uiso 1 1 calc R . . . .
C49 C 0.3141(5) 0.66983(18) 0.3864(7) 0.066(2) Uani 1 1 d . . . . .
H49A H 0.363855 0.672892 0.391730 0.079 Uiso 1 1 calc R . . . .
H49B H 0.305119 0.652329 0.410996 0.079 Uiso 1 1 calc R . . . .
N10 N 0.3174(8) 0.7152(2) 0.7852(8) 0.122(5) Uani 1 1 d . . . . .
H10A H 0.352775 0.715471 0.837397 0.146 Uiso 1 1 calc R . . . .
C3 C 0.9883(6) 0.6100(2) 0.3991(9) 0.086(3) Uani 1 1 d . . . . .
H3A H 0.993194 0.628165 0.394412 0.103 Uiso 1 1 calc R . . . .
C2 C 1.0253(5) 0.5946(2) 0.3423(8) 0.072(3) Uani 1 1 d . . . . .
H2A H 1.058990 0.601440 0.302753 0.086 Uiso 1 1 calc R . . . .
C4 C 0.9443(5) 0.6001(2) 0.4629(8) 0.073(3) Uani 1 1 d . . . . .
H4A H 0.922629 0.611403 0.505439 0.088 Uiso 1 1 calc R . . . .
C55 C 0.2236(7) 0.6826(2) 0.5013(9) 0.087(3) Uani 1 1 d . . . . .
H55 H 0.209091 0.665089 0.500735 0.104 Uiso 1 1 calc R . . . .
C63 C 0.3331(8) 0.6926(2) 0.7169(8) 0.097(4) Uani 1 1 d . . . . .
H63A H 0.300121 0.693196 0.662770 0.117 Uiso 1 1 calc R . . . .
H63B H 0.379350 0.695083 0.692215 0.117 Uiso 1 1 calc R . . . .
C69 C 0.3846(7) 0.6569(2) 0.8101(8) 0.085(3) Uani 1 1 d . . . . .
H69 H 0.425839 0.666555 0.810968 0.102 Uiso 1 1 calc R . . . .
C50 C 0.2779(7) 0.6895(2) 0.4471(8) 0.077(3) Uani 1 1 d . . . . .
C52 C 0.2666(9) 0.7326(2) 0.5025(10) 0.113(5) Uani 1 1 d . . . . .
H52 H 0.282481 0.749863 0.502312 0.136 Uiso 1 1 calc R . . . .
C62 C 0.2479(11) 0.7129(2) 0.8267(11) 0.121(6) Uani 1 1 d . . . . .
C51 C 0.2958(7) 0.7149(2) 0.4479(8) 0.085(3) Uani 1 1 d . . . . .
H51 H 0.330885 0.720416 0.407762 0.102 Uiso 1 1 calc R . . . .
C54 C 0.1904(8) 0.6997(3) 0.5552(9) 0.107(4) Uani 1 1 d . . . . .
H54 H 0.152275 0.694558 0.590326 0.128 Uiso 1 1 calc R . . . .
C53 C 0.2145(10) 0.7259(2) 0.5579(10) 0.114(5) Uani 1 1 d . . . . .
C1G C 0.1246(11) 0.6180(5) -0.0240(14) 0.130(7) Uani 0.786(11) 1 d . U P . .
H1GA H 0.133228 0.634201 -0.058650 0.156 Uiso 0.786(11) 1 calc R . P . .
H1GB H 0.091465 0.622580 0.024432 0.156 Uiso 0.786(11) 1 calc R . P . .
C3G C 0.0256(9) 0.5933(4) -0.0929(13) 0.100(4) Uani 0.786(11) 1 d . U P . .
C57 C 0.2010(12) 0.7277(3) 0.7879(12) 0.140(8) Uani 1 1 d D . . . .
C61 C 0.2376(11) 0.6967(3) 0.9012(11) 0.135(7) Uani 1 1 d . . . . .
H61 H 0.272917 0.686189 0.927810 0.162 Uiso 1 1 calc R . . . .
C60 C 0.1728(13) 0.6967(3) 0.9344(15) 0.153(8) Uani 1 1 d . . . . .
H60 H 0.163823 0.686728 0.988623 0.183 Uiso 1 1 calc R . . . .
C2G C 0.0880(11) 0.6031(5) -0.0871(14) 0.130(6) Uani 0.786(11) 1 d . U P . .
H2G H 0.113874 0.598621 -0.140113 0.156 Uiso 0.786(11) 1 calc R . P . .
C58 C 0.1339(16) 0.7271(4) 0.8228(18) 0.196(12) Uani 1 1 d . . . . .
H58 H 0.099618 0.738145 0.796860 0.235 Uiso 1 1 calc R . . . .
C59 C 0.1191(15) 0.7108(4) 0.8925(19) 0.197(13) Uani 1 1 d . . . . .
H59 H 0.073614 0.708877 0.912707 0.236 Uiso 1 1 calc R . . . .
Pd5 Pd 0.32167(10) 0.74861(2) 0.71356(8) 0.1472(6) Uani 1 1 d D . . . .
Cl9 Cl 0.3200(4) 0.78728(7) 0.6339(3) 0.199(3) Uani 1 1 d . . . . .
Cl10 Cl 0.4383(4) 0.74707(14) 0.7181(3) 0.218(4) Uani 1 1 d . . . . .
C5G C 0.0024(13) 0.5739(5) -0.1595(14) 0.167(7) Uani 0.786(11) 1 d D U P . .
H5GA H -0.030094 0.562194 -0.129102 0.201 Uiso 0.786(11) 1 calc R . P . .
H5GB H 0.041805 0.563549 -0.179595 0.201 Uiso 0.786(11) 1 calc R . P . .
N9 N 0.2210(7) 0.74781(18) 0.7146(9) 0.153(7) Uani 1 1 d D . . . .
H9A H 0.207918 0.764745 0.742487 0.184 Uiso 1 1 calc R . . . .
C56 C 0.1816(12) 0.7466(3) 0.6219(12) 0.181(10) Uani 1 1 d D . . . .
H56A H 0.182524 0.763639 0.590591 0.217 Uiso 1 1 calc R . . . .
H56B H 0.133497 0.742018 0.632718 0.217 Uiso 1 1 calc R . . . .
O2G O 0.406(2) 0.7206(7) 0.940(3) 0.106(12) Uani 0.434(12) 1 d D . P A 1
C4G C -0.0253(15) 0.6087(6) -0.035(2) 0.183(10) Uani 0.786(11) 1 d . U P . .
H4GA H -0.001510 0.622936 -0.002712 0.274 Uiso 0.786(11) 1 calc R . P . .
H4GB H -0.045491 0.597321 0.011753 0.274 Uiso 0.786(11) 1 calc R . P . .
H4GC H -0.061442 0.615616 -0.076910 0.274 Uiso 0.786(11) 1 calc R . P . .
C6G C -0.0337(10) 0.5871(4) -0.2490(13) 0.146(7) Uani 0.786(11) 1 d D U P . .
H6GA H -0.062562 0.574208 -0.282894 0.175 Uiso 0.786(11) 1 calc R . P . .
H6GB H -0.063509 0.601260 -0.228347 0.175 Uiso 0.786(11) 1 calc R . P . .
C8G C 0.0344(10) 0.6214(5) -0.3250(12) 0.182(9) Uani 0.786(11) 1 d D U P . .
O1W O 1.1816(4) 0.54680(17) 0.3822(6) 0.095(3) Uani 1 1 d . . . . .
C7G C 0.0190(11) 0.5975(5) -0.3141(13) 0.208(9) Uani 0.786(11) 1 d D U P . .
H7G H 0.042916 0.585345 -0.350511 0.250 Uiso 0.786(11) 1 calc R . P . .
C9G C 0.0856(13) 0.6352(6) -0.3819(16) 0.217(11) Uani 0.786(11) 1 d D U P . .
H9GA H 0.119666 0.643327 -0.339758 0.326 Uiso 0.786(11) 1 calc R . P . .
H9GB H 0.062575 0.648402 -0.420518 0.326 Uiso 0.786(11) 1 calc R . P . .
H9GC H 0.108147 0.622822 -0.422901 0.326 Uiso 0.786(11) 1 calc R . P . .
C10G C 0.001(2) 0.6433(6) -0.271(2) 0.32(2) Uani 0.786(11) 1 d D U P . .
H10B H -0.046753 0.638669 -0.258499 0.474 Uiso 0.786(11) 1 calc R . P . .
H10C H 0.001410 0.659146 -0.308295 0.474 Uiso 0.786(11) 1 calc R . P . .
H10D H 0.025604 0.646088 -0.210843 0.474 Uiso 0.786(11) 1 calc R . P . .
O2W O 1.3072(4) 0.53505(19) 0.3312(6) 0.103(3) Uani 1 1 d . . . . .
C11G C 0.471(2) 0.7170(7) 0.961(3) 0.138(15) Uani 0.434(12) 1 d D U P A 1
H11A H 0.479603 0.725879 1.021941 0.166 Uiso 0.434(12) 1 calc R . P A 1
H11B H 0.496313 0.726748 0.913671 0.166 Uiso 0.434(12) 1 calc R . P A 1
C12G C 0.5029(17) 0.6937(8) 0.969(3) 0.144(14) Uani 0.434(12) 1 d D U P A 1
H12G H 0.491719 0.684389 1.024423 0.173 Uiso 0.434(12) 1 calc R . P A 1
C13G C 0.5529(19) 0.6796(8) 0.908(3) 0.166(14) Uani 0.434(12) 1 d D U P A 1
C15G C 0.572(2) 0.6508(8) 0.898(3) 0.190(16) Uani 0.434(12) 1 d D U P A 1
H15A H 0.533318 0.640579 0.921781 0.228 Uiso 0.434(12) 1 calc R . P A 1
H15B H 0.574119 0.646999 0.829576 0.228 Uiso 0.434(12) 1 calc R . P A 1
C14G C 0.576(3) 0.7022(11) 0.845(4) 0.22(2) Uani 0.434(12) 1 d D U P A 1
H14C H 0.589741 0.716770 0.885322 0.324 Uiso 0.434(12) 1 calc R . P A 1
H14D H 0.537853 0.707458 0.803092 0.324 Uiso 0.434(12) 1 calc R . P A 1
H14E H 0.614379 0.696707 0.807823 0.324 Uiso 0.434(12) 1 calc R . P A 1
C20G C 0.677(3) 0.6026(6) 1.102(4) 0.21(2) Uani 0.434(12) 1 d D U P A 1
H20A H 0.638978 0.591145 1.087092 0.317 Uiso 0.434(12) 1 calc R . P A 1
H20B H 0.702847 0.596116 1.157560 0.317 Uiso 0.434(12) 1 calc R . P A 1
H20C H 0.707699 0.603316 1.048458 0.317 Uiso 0.434(12) 1 calc R . P A 1
C18G C 0.6505(15) 0.6299(7) 1.123(2) 0.184(18) Uani 0.434(12) 1 d D U P A 1
C17G C 0.6343(18) 0.6459(8) 1.052(2) 0.21(2) Uani 0.434(12) 1 d D U P A 1
H17G H 0.618848 0.662514 1.069013 0.247 Uiso 0.434(12) 1 calc R . P A 1
C16G C 0.6377(18) 0.6405(9) 0.946(3) 0.198(19) Uani 0.434(12) 1 d D U P A 1
H16A H 0.642104 0.621772 0.934354 0.238 Uiso 0.434(12) 1 calc R . P A 1
H16B H 0.677867 0.649281 0.919652 0.238 Uiso 0.434(12) 1 calc R . P A 1
C19G C 0.643(3) 0.6394(10) 1.225(2) 0.21(2) Uani 0.434(12) 1 d D U P A 1
H19A H 0.606430 0.629487 1.254889 0.317 Uiso 0.434(12) 1 calc R . P A 1
H19B H 0.630444 0.657730 1.224854 0.317 Uiso 0.434(12) 1 calc R . P A 1
H19C H 0.685638 0.636940 1.260828 0.317 Uiso 0.434(12) 1 calc R . P A 1
O3W O 0.402(2) 0.7130(9) 0.955(3) 0.20(2) Uani 0.566(12) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd2 Cl4 2.320(2) . ?
Pd2 Cl3 2.3102(17) . ?
Pd2 N4 2.050(6) . ?
Pd2 N3 2.035(7) . ?
Pd3 Cl6 2.302(2) . ?
Pd3 Cl5 2.295(2) . ?
Pd3 N5 2.051(7) . ?
Pd3 N6 2.055(7) . ?
Pd6 Cl12 2.298(2) . ?
Pd6 Cl11 2.301(2) . ?
Pd6 N12 2.054(6) . ?
Pd6 N11 2.067(7) . ?
Pd1 Cl2 2.292(2) . ?
Pd1 Cl1 2.309(2) . ?
Pd1 N2 2.051(6) . ?
Pd1 N1 2.041(8) . ?
Pd4 Cl7 2.293(3) . ?
Pd4 Cl8 2.293(3) . ?
Pd4 N7 2.032(8) . ?
Pd4 N8 2.064(8) . ?
N4 H4 1.0000 . ?
N4 C20 1.448(10) . ?
N4 C21 1.522(9) . ?
N2 H2 1.0000 . ?
N2 C6 1.463(10) . ?
N2 C7 1.513(10) . ?
N5 H5 1.0000 . ?
N5 C29 1.437(11) . ?
N5 C28 1.493(10) . ?
C34 N6 1.551(10) . ?
C34 C29 1.339(10) . ?
C34 C33 1.349(12) . ?
N6 H6 1.0000 . ?
N6 C35 1.504(9) . ?
N12 H12A 1.0000 . ?
N12 C76 1.472(11) . ?
N12 C77 1.491(10) . ?
N3 H3 1.0000 . ?
N3 C15 1.476(9) . ?
N3 C14 1.519(10) . ?
N7 H7 1.0000 . ?
N7 C43 1.416(9) . ?
N7 C84 1.504(11) . ?
N11 H11 1.0000 . ?
N11 C71 1.480(11) . ?
N11 C70 1.538(11) . ?
N1 H1 1.0000 . ?
N1 C1 1.477(12) . ?
N1 C42 1.515(11) . ?
C48 C43 1.3900 . ?
C48 C47 1.3900 . ?
C48 N8 1.408(10) . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C22 C23 1.384(12) . ?
C22 C21 1.483(9) . ?
C22 C27 1.388(11) . ?
C20 C15 1.392(10) . ?
C20 C19 1.383(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(10) . ?
C6 C5 1.437(12) . ?
C6 C1 1.308(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C75 H75 0.9500 . ?
C75 C76 1.388(11) . ?
C75 C74 1.386(12) . ?
C29 C30 1.408(12) . ?
C8 C13 1.384(12) . ?
C8 C7 1.496(11) . ?
C8 C9 1.395(11) . ?
C25 C24 1.389(12) . ?
C25 C26 1.399(12) . ?
C25 C28 1.510(10) . ?
C76 C71 1.379(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.379(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(12) . ?
C10 C9 1.379(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C24 H24 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.383(11) . ?
C16 C15 1.364(12) . ?
C36 C41 1.391(12) . ?
C36 C35 1.506(12) . ?
C36 C37 1.353(13) . ?
C27 H27 0.9500 . ?
C27 C26 1.410(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.409(11) . ?
C11 C14 1.493(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.401(13) . ?
C40 C39 1.404(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(13) . ?
C19 H19 0.9500 . ?
C19 C18 1.403(13) . ?
N8 H8 1.0000 . ?
N8 C49 1.486(11) . ?
C78 C79 1.379(11) . ?
C78 C77 1.505(10) . ?
C78 C83 1.391(11) . ?
C26 H26 0.9500 . ?
C9 H9 0.9500 . ?
C41 H41 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.349(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C79 H79 0.9500 . ?
C79 C80 1.389(11) . ?
C82 H82 0.9500 . ?
C82 C81 1.386(12) . ?
C82 C83 1.383(11) . ?
C71 C72 1.373(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.391(12) . ?
C18 H18 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C81 C84 1.493(11) . ?
C83 H83 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C74 H74 0.9500 . ?
C74 C73 1.411(12) . ?
C67 C70 1.498(14) . ?
C67 C68 1.395(14) . ?
C67 C66 1.361(13) . ?
C39 C38 1.401(13) . ?
C39 C42 1.513(12) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.393(14) . ?
C33 H33 0.9500 . ?
C33 C32 1.414(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C38 1.393(13) . ?
C5 H5A 0.9500 . ?
C5 C4 1.382(14) . ?
C72 H72 0.9500 . ?
C72 C73 1.393(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C1 C2 1.408(14) . ?
C38 H38 0.9500 . ?
O1G C1G 1.24(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C73 H73 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.404(16) . ?
C66 H66 0.9500 . ?
C66 C65 1.424(15) . ?
C65 H65 0.9500 . ?
C65 C64 1.346(16) . ?
C64 C63 1.521(17) . ?
C64 C69 1.342(17) . ?
C32 H32 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.526(15) . ?
N10 H10A 1.0000 . ?
N10 C63 1.558(16) . ?
N10 C62 1.51(2) . ?
N10 Pd5 2.011(13) . ?
C3 H3A 0.9500 . ?
C3 C2 1.361(16) . ?
C3 C4 1.370(16) . ?
C2 H2A 0.9500 . ?
C4 H4A 0.9500 . ?
C55 H55 0.9500 . ?
C55 C50 1.380(16) . ?
C55 C54 1.353(16) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C69 H69 0.9500 . ?
C50 C51 1.363(15) . ?
C52 H52 0.9500 . ?
C52 C51 1.339(17) . ?
C52 C53 1.35(2) . ?
C62 C57 1.31(3) . ?
C62 C61 1.370(19) . ?
C51 H51 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.439(19) . ?
C53 C56 1.558(19) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1G C2G 1.37(3) . ?
C3G C2G 1.32(2) . ?
C3G C5G 1.45(3) . ?
C3G C4G 1.54(3) . ?
C57 C58 1.42(3) . ?
C57 N9 1.533(14) . ?
C61 H61 0.9500 . ?
C61 C60 1.37(2) . ?
C60 H60 0.9500 . ?
C60 C59 1.40(3) . ?
C2G H2G 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.34(3) . ?
C59 H59 0.9500 . ?
Pd5 Cl9 2.302(5) . ?
Pd5 Cl10 2.288(8) . ?
Pd5 N9 1.975(13) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C5G C6G 1.590(17) . ?
N9 H9A 1.0000 . ?
N9 C56 1.507(16) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O2G C11G 1.305(19) . ?
C4G H4GA 0.9800 . ?
C4G H4GB 0.9800 . ?
C4G H4GC 0.9800 . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C6G C7G 1.509(16) . ?
C8G C7G 1.283(15) . ?
C8G C9G 1.491(16) . ?
C8G C10G 1.535(18) . ?
C7G H7G 0.9500 . ?
C9G H9GA 0.9800 . ?
C9G H9GB 0.9800 . ?
C9G H9GC 0.9800 . ?
C10G H10B 0.9800 . ?
C10G H10C 0.9800 . ?
C10G H10D 0.9800 . ?
C11G H11A 0.9900 . ?
C11G H11B 0.9900 . ?
C11G C12G 1.365(19) . ?
C12G H12G 0.9500 . ?
C12G C13G 1.523(19) . ?
C13G C15G 1.545(19) . ?
C13G C14G 1.54(2) . ?
C15G H15A 0.9900 . ?
C15G H15B 0.9900 . ?
C15G C16G 1.54(2) . ?
C14G H14C 0.9800 . ?
C14G H14D 0.9800 . ?
C14G H14E 0.9800 . ?
C20G H20A 0.9800 . ?
C20G H20B 0.9800 . ?
C20G H20C 0.9800 . ?
C20G C18G 1.540(14) . ?
C18G C17G 1.333(18) . ?
C18G C19G 1.552(19) . ?
C17G H17G 0.9500 . ?
C17G C16G 1.536(19) . ?
C16G H16A 0.9900 . ?
C16G H16B 0.9900 . ?
C19G H19A 0.9800 . ?
C19G H19B 0.9800 . ?
C19G H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Pd2 Cl4 94.21(7) . . ?
N4 Pd2 Cl4 92.00(19) . . ?
N4 Pd2 Cl3 169.73(18) . . ?
N3 Pd2 Cl4 175.04(19) . . ?
N3 Pd2 Cl3 89.63(17) . . ?
N3 Pd2 N4 84.7(2) . . ?
Cl5 Pd3 Cl6 93.19(9) . . ?
N5 Pd3 Cl6 173.9(2) . . ?
N5 Pd3 Cl5 92.5(2) . . ?
N5 Pd3 N6 84.5(3) . . ?
N6 Pd3 Cl6 89.8(2) . . ?
N6 Pd3 Cl5 176.7(2) . . ?
Cl12 Pd6 Cl11 93.93(8) . . ?
N12 Pd6 Cl12 90.2(2) . . ?
N12 Pd6 Cl11 175.6(2) . . ?
N12 Pd6 N11 84.5(3) . . ?
N11 Pd6 Cl12 174.4(2) . . ?
N11 Pd6 Cl11 91.4(2) . . ?
Cl2 Pd1 Cl1 92.48(9) . . ?
N2 Pd1 Cl2 90.1(2) . . ?
N2 Pd1 Cl1 176.6(2) . . ?
N1 Pd1 Cl2 175.0(2) . . ?
N1 Pd1 Cl1 92.5(2) . . ?
N1 Pd1 N2 84.8(3) . . ?
Cl7 Pd4 Cl8 91.18(13) . . ?
N7 Pd4 Cl7 89.8(2) . . ?
N7 Pd4 Cl8 172.7(2) . . ?
N7 Pd4 N8 84.3(3) . . ?
N8 Pd4 Cl7 174.1(2) . . ?
N8 Pd4 Cl8 94.8(2) . . ?
Pd2 N4 H4 107.4 . . ?
C20 N4 Pd2 107.2(4) . . ?
C20 N4 H4 107.4 . . ?
C20 N4 C21 114.2(6) . . ?
C21 N4 Pd2 113.0(4) . . ?
C21 N4 H4 107.4 . . ?
Pd1 N2 H2 108.7 . . ?
C6 N2 Pd1 105.8(5) . . ?
C6 N2 H2 108.7 . . ?
C6 N2 C7 114.3(6) . . ?
C7 N2 Pd1 110.4(5) . . ?
C7 N2 H2 108.7 . . ?
Pd3 N5 H5 104.8 . . ?
C29 N5 Pd3 108.9(5) . . ?
C29 N5 H5 104.8 . . ?
C29 N5 C28 115.2(7) . . ?
C28 N5 Pd3 116.9(5) . . ?
C28 N5 H5 104.8 . . ?
C29 C34 N6 115.1(7) . . ?
C29 C34 C33 127.7(8) . . ?
C33 C34 N6 117.2(6) . . ?
Pd3 N6 H6 109.3 . . ?
C34 N6 Pd3 107.2(4) . . ?
C34 N6 H6 109.3 . . ?
C35 N6 Pd3 108.2(5) . . ?
C35 N6 C34 113.5(6) . . ?
C35 N6 H6 109.3 . . ?
Pd6 N12 H12A 108.7 . . ?
C76 N12 Pd6 107.9(5) . . ?
C76 N12 H12A 108.7 . . ?
C76 N12 C77 112.2(7) . . ?
C77 N12 Pd6 110.4(5) . . ?
C77 N12 H12A 108.7 . . ?
Pd2 N3 H3 106.5 . . ?
C15 N3 Pd2 108.2(5) . . ?
C15 N3 H3 106.5 . . ?
C15 N3 C14 113.4(6) . . ?
C14 N3 Pd2 115.1(5) . . ?
C14 N3 H3 106.5 . . ?
Pd4 N7 H7 106.0 . . ?
C43 N7 Pd4 109.0(5) . . ?
C43 N7 H7 106.0 . . ?
C43 N7 C84 111.2(7) . . ?
C84 N7 Pd4 117.9(6) . . ?
C84 N7 H7 106.0 . . ?
Pd6 N11 H11 107.3 . . ?
C71 N11 Pd6 108.2(5) . . ?
C71 N11 H11 107.3 . . ?
C71 N11 C70 113.7(7) . . ?
C70 N11 Pd6 112.7(6) . . ?
C70 N11 H11 107.3 . . ?
Pd1 N1 H1 106.5 . . ?
C1 N1 Pd1 107.9(6) . . ?
C1 N1 H1 106.5 . . ?
C1 N1 C42 113.5(7) . . ?
C42 N1 Pd1 115.4(6) . . ?
C42 N1 H1 106.5 . . ?
C43 C48 C47 120.0 . . ?
C43 C48 N8 123.1(6) . . ?
C47 C48 N8 116.9(6) . . ?
C48 C43 N7 114.5(5) . . ?
C48 C43 C44 120.0 . . ?
C44 C43 N7 125.5(5) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 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 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C23 C22 C21 122.3(7) . . ?
C23 C22 C27 117.9(7) . . ?
C27 C22 C21 119.7(8) . . ?
C15 C20 N4 118.0(6) . . ?
C19 C20 N4 121.1(7) . . ?
C19 C20 C15 120.9(8) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(8) . . ?
C24 C23 H23 119.2 . . ?
C5 C6 N2 117.8(8) . . ?
C1 C6 N2 121.1(8) . . ?
C1 C6 C5 121.1(9) . . ?
N4 C21 H21A 109.4 . . ?
N4 C21 H21B 109.4 . . ?
C22 C21 N4 111.3(6) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C76 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C74 C75 C76 120.9(8) . . ?
C34 C29 N5 121.7(8) . . ?
C34 C29 C30 116.5(8) . . ?
C30 C29 N5 121.7(7) . . ?
C13 C8 C7 120.4(7) . . ?
C13 C8 C9 118.6(8) . . ?
C9 C8 C7 121.0(8) . . ?
C24 C25 C26 118.2(7) . . ?
C24 C25 C28 122.7(8) . . ?
C26 C25 C28 119.0(8) . . ?
C75 C76 N12 122.2(7) . . ?
C71 C76 N12 118.5(7) . . ?
C71 C76 C75 119.2(8) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.3(8) . . ?
C12 C13 H13 119.4 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(8) . . ?
N2 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
C8 C7 N2 114.0(7) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C23 C24 C25 121.4(8) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(8) . . ?
C41 C36 C35 117.3(8) . . ?
C37 C36 C41 120.6(8) . . ?
C37 C36 C35 122.0(8) . . ?
C22 C27 H27 119.4 . . ?
C22 C27 C26 121.2(8) . . ?
C26 C27 H27 119.4 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.4(8) . . ?
C11 C12 H12 119.8 . . ?
C10 C11 C12 118.0(7) . . ?
C10 C11 C14 120.8(7) . . ?
C12 C11 C14 121.2(8) . . ?
C41 C40 H40 119.7 . . ?
C41 C40 C39 120.6(8) . . ?
C39 C40 H40 119.7 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(9) . . ?
C18 C17 H17 120.5 . . ?
C20 C15 N3 117.0(7) . . ?
C16 C15 N3 122.5(7) . . ?
C16 C15 C20 120.2(7) . . ?
C20 C19 H19 121.0 . . ?
C20 C19 C18 118.1(8) . . ?
C18 C19 H19 121.0 . . ?
Pd4 N8 H8 107.2 . . ?
C48 N8 Pd4 103.9(5) . . ?
C48 N8 H8 107.2 . . ?
C48 N8 C49 113.7(7) . . ?
C49 N8 Pd4 117.3(6) . . ?
C49 N8 H8 107.2 . . ?
C79 C78 C77 122.4(7) . . ?
C79 C78 C83 117.8(7) . . ?
C83 C78 C77 119.7(8) . . ?
C25 C26 C27 119.6(7) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(8) . . ?
C10 C9 H9 119.5 . . ?
C36 C41 C40 119.2(9) . . ?
C36 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(8) . . ?
C31 C30 H30 119.9 . . ?
N5 C28 C25 110.8(6) . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C78 C79 H79 119.0 . . ?
C78 C79 C80 122.1(8) . . ?
C80 C79 H79 119.0 . . ?
C81 C82 H82 119.1 . . ?
C83 C82 H82 119.1 . . ?
C83 C82 C81 121.8(8) . . ?
C76 C71 N11 117.6(8) . . ?
C72 C71 N11 120.4(7) . . ?
C72 C71 C76 121.8(8) . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0(8) . . ?
C81 C80 H80 120.0 . . ?
C17 C18 C19 120.7(8) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
N12 C77 C78 113.6(6) . . ?
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 . . ?
C82 C81 C80 117.9(7) . . ?
C82 C81 C84 120.9(8) . . ?
C80 C81 C84 121.2(8) . . ?
C78 C83 H83 119.8 . . ?
C82 C83 C78 120.4(8) . . ?
C82 C83 H83 119.8 . . ?
N6 C35 C36 114.8(7) . . ?
N6 C35 H35A 108.6 . . ?
N6 C35 H35B 108.6 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
H35A C35 H35B 107.5 . . ?
C75 C74 H74 120.8 . . ?
C75 C74 C73 118.4(8) . . ?
C73 C74 H74 120.8 . . ?
C68 C67 C70 119.0(9) . . ?
C66 C67 C70 122.5(10) . . ?
C66 C67 C68 118.5(10) . . ?
C40 C39 C42 118.8(9) . . ?
C38 C39 C40 118.4(8) . . ?
C38 C39 C42 122.7(10) . . ?
N7 C84 H84A 109.0 . . ?
N7 C84 H84B 109.0 . . ?
C81 C84 N7 112.8(7) . . ?
C81 C84 H84A 109.0 . . ?
C81 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(9) . . ?
C32 C31 H31 119.8 . . ?
C34 C33 H33 122.8 . . ?
C34 C33 C32 114.3(9) . . ?
C32 C33 H33 122.8 . . ?
N3 C14 H14A 109.2 . . ?
N3 C14 H14B 109.2 . . ?
C11 C14 N3 112.1(6) . . ?
C11 C14 H14A 109.2 . . ?
C11 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.3(9) . . ?
C38 C37 H37 119.4 . . ?
C6 C5 H5A 121.8 . . ?
C4 C5 C6 116.5(10) . . ?
C4 C5 H5A 121.8 . . ?
C71 C72 H72 120.6 . . ?
C71 C72 C73 118.9(8) . . ?
C73 C72 H72 120.6 . . ?
N11 C70 H70A 108.9 . . ?
N11 C70 H70B 108.9 . . ?
C67 C70 N11 113.3(7) . . ?
C67 C70 H70A 108.9 . . ?
C67 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C6 C1 N1 117.7(9) . . ?
C6 C1 C2 122.4(10) . . ?
C2 C1 N1 119.4(9) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.9(9) . . ?
C37 C38 H38 120.1 . . ?
N1 C42 H42A 109.6 . . ?
N1 C42 H42B 109.6 . . ?
C39 C42 N1 110.2(7) . . ?
C39 C42 H42A 109.6 . . ?
C39 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C74 C73 H73 119.7 . . ?
C72 C73 C74 120.7(9) . . ?
C72 C73 H73 119.7 . . ?
C67 C68 H68 120.3 . . ?
C67 C68 C69 119.4(11) . . ?
C69 C68 H68 120.3 . . ?
C67 C66 H66 119.8 . . ?
C67 C66 C65 120.5(11) . . ?
C65 C66 H66 119.8 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0(12) . . ?
C64 C65 H65 120.0 . . ?
C65 C64 C63 120.4(13) . . ?
C69 C64 C65 120.2(12) . . ?
C69 C64 C63 119.4(13) . . ?
C31 C32 C33 120.8(9) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
N8 C49 H49A 108.9 . . ?
N8 C49 H49B 108.9 . . ?
N8 C49 C50 113.2(8) . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C63 N10 H10A 109.0 . . ?
C63 N10 Pd5 108.6(8) . . ?
C62 N10 H10A 109.0 . . ?
C62 N10 C63 112.4(10) . . ?
C62 N10 Pd5 108.7(11) . . ?
Pd5 N10 H10A 109.0 . . ?
C2 C3 H3A 119.0 . . ?
C2 C3 C4 122.1(11) . . ?
C4 C3 H3A 119.0 . . ?
C1 C2 H2A 121.6 . . ?
C3 C2 C1 116.9(10) . . ?
C3 C2 H2A 121.6 . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 C5 120.8(10) . . ?
C3 C4 H4A 119.6 . . ?
C50 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
C54 C55 C50 122.4(12) . . ?
C64 C63 N10 113.0(10) . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
N10 C63 H63A 109.0 . . ?
N10 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C68 C69 H69 119.3 . . ?
C64 C69 C68 121.3(12) . . ?
C64 C69 H69 119.3 . . ?
C55 C50 C49 121.3(10) . . ?
C51 C50 C49 121.8(11) . . ?
C51 C50 C55 116.9(11) . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.5(12) . . ?
C53 C52 H52 119.7 . . ?
C57 C62 N10 114.8(15) . . ?
C57 C62 C61 124.7(19) . . ?
C61 C62 N10 120.5(19) . . ?
C50 C51 H51 118.4 . . ?
C52 C51 C50 123.3(13) . . ?
C52 C51 H51 118.4 . . ?
C55 C54 H54 120.9 . . ?
C55 C54 C53 118.2(14) . . ?
C53 C54 H54 120.9 . . ?
C52 C53 C54 118.6(12) . . ?
C52 C53 C56 119.8(13) . . ?
C54 C53 C56 121.6(15) . . ?
O1G C1G H1GA 104.3 . . ?
O1G C1G H1GB 104.3 . . ?
O1G C1G C2G 132(2) . . ?
H1GA C1G H1GB 105.6 . . ?
C2G C1G H1GA 104.3 . . ?
C2G C1G H1GB 104.3 . . ?
C2G C3G C5G 125(2) . . ?
C2G C3G C4G 113(2) . . ?
C5G C3G C4G 121(2) . . ?
C62 C57 C58 119.0(18) . . ?
C62 C57 N9 119.7(18) . . ?
C58 C57 N9 121(2) . . ?
C62 C61 H61 122.4 . . ?
C60 C61 C62 115(2) . . ?
C60 C61 H61 122.4 . . ?
C61 C60 H60 118.4 . . ?
C61 C60 C59 123.3(19) . . ?
C59 C60 H60 118.4 . . ?
C1G C2G H2G 111.9 . . ?
C3G C2G C1G 136(2) . . ?
C3G C2G H2G 111.9 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 120(3) . . ?
C59 C58 H58 120.1 . . ?
C60 C59 H59 121.1 . . ?
C58 C59 C60 118(2) . . ?
C58 C59 H59 121.1 . . ?
N10 Pd5 Cl9 176.6(5) . . ?
N10 Pd5 Cl10 90.7(5) . . ?
Cl10 Pd5 Cl9 92.5(3) . . ?
N9 Pd5 N10 85.5(5) . . ?
N9 Pd5 Cl9 91.3(4) . . ?
N9 Pd5 Cl10 176.2(4) . . ?
C3G C5G H5GA 109.6 . . ?
C3G C5G H5GB 109.6 . . ?
C3G C5G C6G 110.4(18) . . ?
H5GA C5G H5GB 108.1 . . ?
C6G C5G H5GA 109.6 . . ?
C6G C5G H5GB 109.6 . . ?
C57 N9 Pd5 107.2(12) . . ?
C57 N9 H9A 104.7 . . ?
Pd5 N9 H9A 104.7 . . ?
C56 N9 C57 115.5(14) . . ?
C56 N9 Pd5 118.7(10) . . ?
C56 N9 H9A 104.7 . . ?
C53 C56 H56A 109.8 . . ?
C53 C56 H56B 109.8 . . ?
N9 C56 C53 109.2(13) . . ?
N9 C56 H56A 109.8 . . ?
N9 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
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 . . ?
C5G C6G H6GA 109.6 . . ?
C5G C6G H6GB 109.6 . . ?
H6GA C6G H6GB 108.1 . . ?
C7G C6G C5G 110.4(14) . . ?
C7G C6G H6GA 109.6 . . ?
C7G C6G H6GB 109.6 . . ?
C7G C8G C9G 134(2) . . ?
C7G C8G C10G 123.1(17) . . ?
C9G C8G C10G 103(2) . . ?
C6G C7G H7G 117.0 . . ?
C8G C7G C6G 126.1(19) . . ?
C8G C7G H7G 117.0 . . ?
C8G C9G H9GA 109.5 . . ?
C8G C9G H9GB 109.5 . . ?
C8G C9G H9GC 109.5 . . ?
H9GA C9G H9GB 109.5 . . ?
H9GA C9G H9GC 109.5 . . ?
H9GB C9G H9GC 109.5 . . ?
C8G C10G H10B 109.5 . . ?
C8G C10G H10C 109.5 . . ?
C8G C10G H10D 109.5 . . ?
H10B C10G H10C 109.5 . . ?
H10B C10G H10D 109.5 . . ?
H10C C10G H10D 109.5 . . ?
O2G C11G H11A 105.8 . . ?
O2G C11G H11B 105.8 . . ?
O2G C11G C12G 126(3) . . ?
H11A C11G H11B 106.2 . . ?
C12G C11G H11A 105.8 . . ?
C12G C11G H11B 105.8 . . ?
C11G C12G H12G 113.7 . . ?
C11G C12G C13G 133(4) . . ?
C13G C12G H12G 113.7 . . ?
C12G C13G C15G 132(4) . . ?
C12G C13G C14G 100(4) . . ?
C14G C13G C15G 127(4) . . ?
C13G C15G H15A 107.4 . . ?
C13G C15G H15B 107.4 . . ?
H15A C15G H15B 107.0 . . ?
C16G C15G C13G 120(3) . . ?
C16G C15G H15A 107.4 . . ?
C16G C15G H15B 107.4 . . ?
C13G C14G H14C 109.5 . . ?
C13G C14G H14D 109.5 . . ?
C13G C14G H14E 109.5 . . ?
H14C C14G H14D 109.5 . . ?
H14C C14G H14E 109.5 . . ?
H14D C14G H14E 109.5 . . ?
H20A C20G H20B 109.5 . . ?
H20A C20G H20C 109.5 . . ?
H20B C20G H20C 109.5 . . ?
C18G C20G H20A 109.5 . . ?
C18G C20G H20B 109.5 . . ?
C18G C20G H20C 109.5 . . ?
C20G C18G C19G 121(3) . . ?
C17G C18G C20G 120(2) . . ?
C17G C18G C19G 119(2) . . ?
C18G C17G H17G 116.1 . . ?
C18G C17G C16G 128(3) . . ?
C16G C17G H17G 116.1 . . ?
C15G C16G H16A 110.1 . . ?
C15G C16G H16B 110.1 . . ?
C17G C16G C15G 108.2(18) . . ?
C17G C16G H16A 110.1 . . ?
C17G C16G H16B 110.1 . . ?
H16A C16G H16B 108.4 . . ?
C18G C19G H19A 109.5 . . ?
C18G C19G H19B 109.5 . . ?
C18G C19G H19C 109.5 . . ?
H19A C19G H19B 109.5 . . ?
H19A C19G H19C 109.5 . . ?
H19B C19G H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd2 N4 C20 C15 21.6(8) . . . . ?
Pd2 N4 C20 C19 -158.2(6) . . . . ?
Pd2 N4 C21 C22 169.7(6) . . . . ?
Pd2 N3 C15 C20 -7.6(8) . . . . ?
Pd2 N3 C15 C16 166.0(6) . . . . ?
Pd2 N3 C14 C11 53.9(8) . . . . ?
Pd3 N5 C29 C34 -5.2(8) . . . . ?
Pd3 N5 C29 C30 171.9(6) . . . . ?
Pd3 N5 C28 C25 53.4(9) . . . . ?
Pd3 N6 C35 C36 161.2(6) . . . . ?
Pd6 N12 C76 C75 -161.5(7) . . . . ?
Pd6 N12 C76 C71 16.5(9) . . . . ?
Pd6 N12 C77 C78 173.4(6) . . . . ?
Pd6 N11 C71 C76 -8.6(9) . . . . ?
Pd6 N11 C71 C72 167.3(7) . . . . ?
Pd6 N11 C70 C67 49.7(9) . . . . ?
Pd1 N2 C6 C5 -164.4(6) . . . . ?
Pd1 N2 C6 C1 17.1(8) . . . . ?
Pd1 N2 C7 C8 173.6(6) . . . . ?
Pd1 N1 C1 C6 -3.3(9) . . . . ?
Pd1 N1 C1 C2 169.3(7) . . . . ?
Pd1 N1 C42 C39 47.6(9) . . . . ?
Pd4 N7 C43 C48 15.3(6) . . . . ?
Pd4 N7 C43 C44 -163.8(3) . . . . ?
Pd4 N7 C84 C81 -66.1(9) . . . . ?
Pd4 N8 C49 C50 -65.0(10) . . . . ?
N4 C20 C15 N3 -9.8(10) . . . . ?
N4 C20 C15 C16 176.4(7) . . . . ?
N4 C20 C19 C18 -178.7(7) . . . . ?
N2 C6 C5 C4 -177.4(8) . . . . ?
N2 C6 C1 N1 -9.7(11) . . . . ?
N2 C6 C1 C2 177.8(8) . . . . ?
N5 C29 C30 C31 -175.9(7) . . . . ?
C34 N6 C35 C36 -80.0(9) . . . . ?
C34 C29 C30 C31 1.4(11) . . . . ?
C34 C33 C32 C31 -1.3(13) . . . . ?
N6 C34 C29 N5 -7.3(9) . . . . ?
N6 C34 C29 C30 175.5(6) . . . . ?
N6 C34 C33 C32 -175.5(7) . . . . ?
N12 C76 C71 N11 -5.4(12) . . . . ?
N12 C76 C71 C72 178.7(8) . . . . ?
N7 C43 C44 C45 179.0(6) . . . . ?
N11 C71 C72 C73 -174.9(8) . . . . ?
N1 C1 C2 C3 -175.3(9) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C48 N8 C49 C50 173.7(8) . . . . ?
C43 N7 C84 C81 60.8(10) . . . . ?
C43 C48 C47 C46 0.0 . . . . ?
C43 C48 N8 Pd4 -17.5(6) . . . . ?
C43 C48 N8 C49 111.1(7) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C47 C48 C43 N7 -179.1(6) . . . . ?
C47 C48 C43 C44 0.0 . . . . ?
C47 C48 N8 Pd4 163.7(3) . . . . ?
C47 C48 N8 C49 -67.7(8) . . . . ?
C22 C23 C24 C25 -1.8(12) . . . . ?
C22 C27 C26 C25 -1.6(12) . . . . ?
C20 N4 C21 C22 -67.3(9) . . . . ?
C20 C19 C18 C17 3.9(12) . . . . ?
C23 C22 C21 N4 93.6(9) . . . . ?
C23 C22 C27 C26 2.3(12) . . . . ?
C6 N2 C7 C8 -67.3(10) . . . . ?
C6 C5 C4 C3 2.1(14) . . . . ?
C6 C1 C2 C3 -3.0(15) . . . . ?
C21 N4 C20 C15 -104.4(7) . . . . ?
C21 N4 C20 C19 75.8(9) . . . . ?
C21 C22 C23 C24 -175.5(7) . . . . ?
C21 C22 C27 C26 177.3(7) . . . . ?
C75 C76 C71 N11 172.6(8) . . . . ?
C75 C76 C71 C72 -3.2(14) . . . . ?
C75 C74 C73 C72 0.0(14) . . . . ?
C29 N5 C28 C25 -76.4(9) . . . . ?
C29 C34 N6 Pd3 15.6(7) . . . . ?
C29 C34 N6 C35 -103.8(7) . . . . ?
C29 C34 C33 C32 2.4(12) . . . . ?
C29 C30 C31 C32 -0.5(13) . . . . ?
C8 C13 C12 C11 -0.3(12) . . . . ?
C76 N12 C77 C78 -66.1(9) . . . . ?
C76 C75 C74 C73 -2.4(13) . . . . ?
C76 C71 C72 C73 0.8(14) . . . . ?
C13 C8 C7 N2 102.0(9) . . . . ?
C13 C8 C9 C10 -0.5(12) . . . . ?
C13 C12 C11 C10 0.2(11) . . . . ?
C13 C12 C11 C14 179.6(7) . . . . ?
C10 C11 C14 N3 -93.7(8) . . . . ?
C7 N2 C6 C5 73.9(8) . . . . ?
C7 N2 C6 C1 -104.7(9) . . . . ?
C7 C8 C13 C12 -177.6(8) . . . . ?
C7 C8 C9 C10 177.6(8) . . . . ?
C24 C25 C26 C27 -0.8(11) . . . . ?
C24 C25 C28 N5 73.9(10) . . . . ?
C16 C17 C18 C19 -7.2(13) . . . . ?
C36 C37 C38 C39 -2.0(14) . . . . ?
C27 C22 C23 C24 -0.6(12) . . . . ?
C27 C22 C21 N4 -81.1(9) . . . . ?
C12 C11 C14 N3 86.8(9) . . . . ?
C11 C10 C9 C8 0.4(12) . . . . ?
C40 C39 C38 C37 1.4(13) . . . . ?
C40 C39 C42 N1 -88.4(10) . . . . ?
C17 C16 C15 N3 -173.0(7) . . . . ?
C17 C16 C15 C20 0.4(12) . . . . ?
C15 N3 C14 C11 -71.5(9) . . . . ?
C15 C20 C19 C18 1.6(11) . . . . ?
C15 C16 C17 C18 5.0(13) . . . . ?
C19 C20 C15 N3 170.0(7) . . . . ?
C19 C20 C15 C16 -3.8(11) . . . . ?
N8 C48 C43 N7 2.1(7) . . . . ?
N8 C48 C43 C44 -178.8(6) . . . . ?
N8 C48 C47 C46 178.9(6) . . . . ?
N8 C49 C50 C55 100.1(12) . . . . ?
N8 C49 C50 C51 -77.6(14) . . . . ?
C78 C79 C80 C81 0.8(13) . . . . ?
C26 C25 C24 C23 2.5(12) . . . . ?
C26 C25 C28 N5 -106.1(9) . . . . ?
C9 C8 C13 C12 0.5(12) . . . . ?
C9 C8 C7 N2 -76.1(10) . . . . ?
C9 C10 C11 C12 -0.2(11) . . . . ?
C9 C10 C11 C14 -179.6(7) . . . . ?
C41 C36 C35 N6 -82.8(10) . . . . ?
C41 C36 C37 C38 0.9(13) . . . . ?
C41 C40 C39 C38 0.1(13) . . . . ?
C41 C40 C39 C42 177.7(8) . . . . ?
C30 C31 C32 C33 0.6(15) . . . . ?
C28 N5 C29 C34 128.5(7) . . . . ?
C28 N5 C29 C30 -54.4(9) . . . . ?
C28 C25 C24 C23 -177.5(7) . . . . ?
C28 C25 C26 C27 179.2(7) . . . . ?
C79 C78 C77 N12 101.3(9) . . . . ?
C79 C78 C83 C82 0.5(12) . . . . ?
C79 C80 C81 C82 -0.4(12) . . . . ?
C79 C80 C81 C84 -178.9(8) . . . . ?
C82 C81 C84 N7 -85.2(10) . . . . ?
C71 N11 C70 C67 -73.8(10) . . . . ?
C71 C72 C73 C74 0.8(15) . . . . ?
C80 C81 C84 N7 93.3(10) . . . . ?
C77 N12 C76 C75 76.7(10) . . . . ?
C77 N12 C76 C71 -105.4(8) . . . . ?
C77 C78 C79 C80 -177.0(8) . . . . ?
C77 C78 C83 C82 176.8(8) . . . . ?
C81 C82 C83 C78 -0.2(13) . . . . ?
C83 C78 C79 C80 -0.8(12) . . . . ?
C83 C78 C77 N12 -74.7(10) . . . . ?
C83 C82 C81 C80 0.1(13) . . . . ?
C83 C82 C81 C84 178.6(8) . . . . ?
C35 C36 C41 C40 -176.1(7) . . . . ?
C35 C36 C37 C38 177.5(8) . . . . ?
C74 C75 C76 N12 -178.0(8) . . . . ?
C74 C75 C76 C71 4.0(13) . . . . ?
C67 C68 C69 C64 0.8(16) . . . . ?
C67 C66 C65 C64 0.1(14) . . . . ?
C39 C40 C41 C36 -1.2(13) . . . . ?
C84 N7 C43 C48 -116.4(6) . . . . ?
C84 N7 C43 C44 64.6(7) . . . . ?
C33 C34 N6 Pd3 -166.2(6) . . . . ?
C33 C34 N6 C35 74.4(8) . . . . ?
C33 C34 C29 N5 174.8(7) . . . . ?
C33 C34 C29 C30 -2.5(11) . . . . ?
C14 N3 C15 C20 121.4(7) . . . . ?
C14 N3 C15 C16 -65.0(9) . . . . ?
C37 C36 C41 C40 0.7(13) . . . . ?
C37 C36 C35 N6 100.5(10) . . . . ?
C5 C6 C1 N1 171.8(7) . . . . ?
C5 C6 C1 C2 -0.6(13) . . . . ?
C70 N11 C71 C76 117.4(9) . . . . ?
C70 N11 C71 C72 -66.7(11) . . . . ?
C70 C67 C68 C69 179.8(8) . . . . ?
C70 C67 C66 C65 179.8(8) . . . . ?
C1 N1 C42 C39 -77.6(10) . . . . ?
C1 C6 C5 C4 1.1(12) . . . . ?
C38 C39 C42 N1 89.0(11) . . . . ?
O1G C1G C2G C3G 120(3) . . . . ?
C42 N1 C1 C6 125.8(8) . . . . ?
C42 N1 C1 C2 -61.5(10) . . . . ?
C42 C39 C38 C37 -176.0(8) . . . . ?
C68 C67 C70 N11 -89.1(10) . . . . ?
C68 C67 C66 C65 -0.7(13) . . . . ?
C66 C67 C70 N11 90.5(11) . . . . ?
C66 C67 C68 C69 0.3(14) . . . . ?
C66 C65 C64 C63 -177.6(9) . . . . ?
C66 C65 C64 C69 0.9(16) . . . . ?
C65 C64 C63 N10 92.5(14) . . . . ?
C65 C64 C69 C68 -1.4(17) . . . . ?
C49 C50 C51 C52 -177.9(13) . . . . ?
N10 C62 C57 C58 -179.4(14) . . . . ?
N10 C62 C57 N9 -7(2) . . . . ?
N10 C62 C61 C60 178.2(13) . . . . ?
C2 C3 C4 C5 -6.0(18) . . . . ?
C4 C3 C2 C1 6.3(17) . . . . ?
C55 C50 C51 C52 4(2) . . . . ?
C55 C54 C53 C52 4(2) . . . . ?
C55 C54 C53 C56 -176.9(15) . . . . ?
C63 C64 C69 C68 177.2(10) . . . . ?
C63 N10 C62 C57 -101.7(15) . . . . ?
C63 N10 C62 C61 80.2(16) . . . . ?
C69 C64 C63 N10 -86.0(15) . . . . ?
C50 C55 C54 C53 -2(2) . . . . ?
C52 C53 C56 N9 -87.1(18) . . . . ?
C62 N10 C63 C64 -58.2(18) . . . . ?
C62 C57 C58 C59 -2(3) . . . . ?
C62 C57 N9 Pd5 -8.4(17) . . . . ?
C62 C57 N9 C56 126.3(16) . . . . ?
C62 C61 C60 C59 4(3) . . . . ?
C51 C52 C53 C54 -1(2) . . . . ?
C51 C52 C53 C56 179.3(15) . . . . ?
C54 C55 C50 C49 -179.6(12) . . . . ?
C54 C55 C50 C51 -2(2) . . . . ?
C54 C53 C56 N9 93.5(19) . . . . ?
C53 C52 C51 C50 -3(2) . . . . ?
C3G C5G C6G C7G 78(2) . . . . ?
C57 C62 C61 C60 0(2) . . . . ?
C57 C58 C59 C60 6(3) . . . . ?
C57 N9 C56 C53 -83.7(17) . . . . ?
C61 C62 C57 C58 -1(3) . . . . ?
C61 C62 C57 N9 171.1(12) . . . . ?
C61 C60 C59 C58 -7(3) . . . . ?
C2G C3G C5G C6G -95(3) . . . . ?
C58 C57 N9 Pd5 163.9(16) . . . . ?
C58 C57 N9 C56 -61(2) . . . . ?
Pd5 N10 C63 C64 -178.5(10) . . . . ?
Pd5 N10 C62 C57 18.6(15) . . . . ?
Pd5 N10 C62 C61 -159.6(10) . . . . ?
Pd5 N9 C56 C53 45.7(16) . . . . ?
C5G C3G C2G C1G -168(3) . . . . ?
C5G C6G C7G C8G -106(2) . . . . ?
N9 C57 C58 C59 -174.4(19) . . . . ?
O2G C11G C12G C13G 107(6) . . . . ?
C4G C3G C2G C1G 24(4) . . . . ?
C4G C3G C5G C6G 71(2) . . . . ?
C9G C8G C7G C6G 177.3(18) . . . . ?
C10G C8G C7G C6G 0(2) . . . . ?
C11G C12G C13G C15G -157(4) . . . . ?
C11G C12G C13G C14G 16(6) . . . . ?
C12G C13G C15G C16G -101(5) . . . . ?
C13G C15G C16G C17G 58(5) . . . . ?
C14G C13G C15G C16G 87(6) . . . . ?
C20G C18G C17G C16G 1(2) . . . . ?
C18G C17G C16G C15G 135(4) . . . . ?
C19G C18G C17G C16G -179.5(17) . . . . ?

_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 1.778
_oxdiff_exptl_absorpt_empirical_full_min 0.631
