# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_MMFBr
_database_code_depnum_ccdc_archive 'CCDC 1912584'
loop_
_audit_author_name
_audit_author_address
'Shohei Tashiro'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-11-07 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2019-08-19
_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        MMFBr
_chemical_formula_moiety         
'2(C42 H42 Br6 N6 Pd3), 1.5(C2 H3 N), 1.71(C3 H6 O), 1.75(O)'
_chemical_formula_sum            'C92.11 H98.73 Br12 N13.50 O3.46 Pd6'
_chemical_formula_weight         3047.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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                   20.00896(19)
_cell_length_b                   53.1688(5)
_cell_length_c                   14.50409(14)
_cell_angle_alpha                90
_cell_angle_beta                 88.4818(8)
_cell_angle_gamma                90
_cell_volume                     15424.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41495
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      73.18
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.557
_shelx_estimated_absorpt_T_min   0.331
_exptl_absorpt_coefficient_mu    9.453
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)

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    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5878
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            100397
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.589
_diffrn_reflns_theta_min         2.765
_diffrn_ambient_temperature      98.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21704
_reflns_number_total             30274
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         2.198
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1221
_refine_ls_number_reflns         30274
_refine_ls_number_restraints     413
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0834
_refine_ls_restrained_S_all      1.054
_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)+(0.1369P)²+95.8076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2582
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C67-C70A
 1.52 with sigma of 0.02
 C70A-N11A
 1.51 with sigma of 0.02
 N11A-Pd6A
 2.05 with sigma of 0.02
 Pd6A-Br11
 2.42 with sigma of 0.02
 C67-C70A \\sim C67-C70B \\sim C78-C77A \\sim C78-C77B
 with sigma of 0.02
 C70A-N11A \\sim C70B-N11B \\sim C77A-N12A \\sim C77B-N12B
 with sigma of 0.02
 N11A-Pd6A \\sim N12A-Pd6A \\sim N11B-Pd6B \\sim N12B-Pd6B
 with sigma of 0.02
 Pd6A-Br11 \\sim Pd6A-Br12 \\sim Pd6B-Br13 \\sim Pd6B-Br14
 with sigma of 0.02
3. Restrained planarity
 O2, C92, C94, C93
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Pd6A \\sim Br11 \\sim Br12 \\sim N11A \\sim N12A \\sim C70A \\sim C71A \\sim
C72A \\sim C73A \\sim C74A \\sim C75A \\sim C76A \\sim C77A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Pd6B \\sim Br13 \\sim Br14 \\sim N11B \\sim N12B \\sim C70B \\sim C71B \\sim
C72B \\sim C73B \\sim C74B \\sim C75B \\sim C76B \\sim C77B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(N11A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N11B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Br11) \\sim Ueq, Uanis(Br12) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 Pd6A, Br11, Br12, N11A, N12A, C70A, C71A, C72A, C73A, C74A, C75A, C76A, C77A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Pd6B, Br13, Br14, N11B, N12B, C70B, C71B, C72B, C73B, C74B, C75B, C76B, C77B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C57, C58, C59, C60, C61, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Pd6A)=Sof(Br11)=Sof(Br12)=Sof(N11A)=Sof(H11A)=Sof(N12A)=Sof(H12A)=
 Sof(C70A)=Sof(H70A)=Sof(H70B)=Sof(C71A)=Sof(C72A)=Sof(H72A)=Sof(C73A)=
 Sof(H73A)=Sof(C74A)=Sof(H74A)=Sof(C75A)=Sof(H75A)=Sof(C76A)=Sof(C77A)=
 Sof(H77A)=Sof(H77B)=Sof(O4A)=1-FVAR(1)
 Sof(O4B)=0.5*FVAR(2)
 Sof(Pd6B)=Sof(Br13)=Sof(Br14)=Sof(N11B)=Sof(H11B)=Sof(N12B)=Sof(H12B)=
 Sof(C70B)=Sof(H70C)=Sof(H70D)=Sof(C71B)=Sof(C72B)=Sof(H72B)=Sof(C73B)=
 Sof(H73B)=Sof(C74B)=Sof(H74B)=Sof(C75B)=Sof(H75B)=Sof(C76B)=Sof(C77B)=
 Sof(H77C)=Sof(H77D)=FVAR(1)
 Sof(O2)=Sof(C92)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C94)=Sof(H94A)=
 Sof(H94B)=Sof(H94C)=FVAR(2)
 Fixed Sof: N14(0.5) C87(0.5) C88(0.5) H88A(0.5) H88B(0.5) H88C(0.5)
7.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3A), N4(H4A), N5(H5A), N6(H6), N7(H7), N8(H8), N9(H9),
 N10(H10), N11A(H11A), N12A(H12A), N11B(H11B), N12B(H12B)
7.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C35(H35A,H35B),
 C42(H42A,H42B), C49(H49A,H49B), C56(H56A,H56B), C63(H63A,H63B), C70A(H70A,
 H70B), C77A(H77A,H77B), C70B(H70C,H70D), C77B(H77C,H77D), C84(H84A,H84B)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C9(H9A), C10(H10A), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C26(H26), C27(H27),
  C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38), C40(H40),
 C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C51(H51), C52(H52), C54(H54),
  C55(H55), C58(H58), C59(H59), C60(H60), C61(H61), C65(H65), C66(H66),
 C68(H68), C69(H69), C72A(H72A), C73A(H73A), C74A(H74A), C75A(H75A), C72B(H72B),
  C73B(H73B), C74B(H74B), C75B(H75B), C79(H79), C80(H80), C82(H82), C83(H83)
7.d Fitted hexagon refined as free rotating group:
 C43(C44,C45,C46,C47,C48), C50(C51,C52,C53,C54,C55), C57(C58,C59,C60,C61,C62),
 C64(C65,C66,C67,C68,C69), C71A(C72A,C73A,C74A,C75A,C76A), C71B(C72B,C73B,C74B,
 C75B,C76B), C78(C79,C80,C81,C82,C83)
7.e Idealised Me refined as rotating group:
 C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,
 H91C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.52342(3) 0.48719(2) 0.66882(4) 0.04392(17) Uani 1 1 d . . . . .
Br1 Br 0.48925(6) 0.52770(2) 0.60994(7) 0.0532(2) Uani 1 1 d . . . . .
Br2 Br 0.62127(5) 0.50465(2) 0.74142(6) 0.0506(2) Uani 1 1 d . . . . .
N1 N 0.4441(4) 0.47025(15) 0.6040(5) 0.0453(17) Uani 1 1 d . . . . .
H1 H 0.444112 0.476224 0.538635 0.054 Uiso 1 1 calc R . . . .
N2 N 0.5440(4) 0.45129(16) 0.7121(5) 0.0505(19) Uani 1 1 d . . . . .
H2 H 0.591545 0.448056 0.692885 0.061 Uiso 1 1 calc R . . . .
C1 C 0.4568(5) 0.44323(19) 0.6034(6) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.4226(5) 0.4274(2) 0.5432(8) 0.060(3) Uani 1 1 d . . . . .
H2A H 0.392373 0.434102 0.500180 0.072 Uiso 1 1 calc R . . . .
C3 C 0.4340(7) 0.4020(3) 0.5479(10) 0.077(3) Uani 1 1 d . . . . .
H3 H 0.410070 0.391024 0.508960 0.092 Uiso 1 1 calc R . . . .
C4 C 0.4796(7) 0.3919(2) 0.6083(10) 0.079(4) Uani 1 1 d . . . . .
H4 H 0.486518 0.374272 0.611238 0.094 Uiso 1 1 calc R . . . .
C5 C 0.5148(6) 0.4079(3) 0.6639(9) 0.073(3) Uani 1 1 d . . . . .
H5 H 0.546193 0.401296 0.705383 0.087 Uiso 1 1 calc R . . . .
C6 C 0.5045(5) 0.4338(2) 0.6596(7) 0.055(2) Uani 1 1 d . . . . .
C7 C 0.5404(5) 0.4472(2) 0.8155(7) 0.061(3) Uani 1 1 d . . . . .
H7A H 0.542128 0.428957 0.828802 0.073 Uiso 1 1 calc R . . . .
H7B H 0.579422 0.455243 0.843875 0.073 Uiso 1 1 calc R . . . .
C8 C 0.4767(5) 0.4581(2) 0.8575(6) 0.053(2) Uani 1 1 d . . . . .
C9 C 0.4175(5) 0.4444(2) 0.8600(7) 0.058(3) Uani 1 1 d . . . . .
H9A H 0.417525 0.427441 0.839248 0.069 Uiso 1 1 calc R . . . .
C10 C 0.3580(6) 0.4553(2) 0.8931(7) 0.063(3) Uani 1 1 d . . . . .
H10A H 0.317875 0.445784 0.894184 0.075 Uiso 1 1 calc R . . . .
C11 C 0.3571(5) 0.4795(2) 0.9236(6) 0.052(2) Uani 1 1 d . . . . .
C12 C 0.4183(5) 0.4932(2) 0.9234(6) 0.055(2) Uani 1 1 d . . . . .
H12 H 0.419099 0.509897 0.946824 0.067 Uiso 1 1 calc R . . . .
C13 C 0.4755(5) 0.4825(2) 0.8899(6) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.515643 0.492073 0.888793 0.066 Uiso 1 1 calc R . . . .
C14 C 0.2939(5) 0.4923(2) 0.9560(6) 0.058(3) Uani 1 1 d . . . . .
H14A H 0.255342 0.483450 0.929758 0.069 Uiso 1 1 calc R . . . .
H14B H 0.293948 0.509748 0.931840 0.069 Uiso 1 1 calc R . . . .
Pd2 Pd 0.21472(4) 0.52086(2) 1.09091(4) 0.0526(2) Uani 1 1 d . . . . .
Br3 Br 0.29704(6) 0.55347(3) 1.06232(7) 0.0636(3) Uani 1 1 d . . . . .
Br4 Br 0.12707(6) 0.55077(3) 1.12367(8) 0.0667(3) Uani 1 1 d . . . . .
N3 N 0.2845(4) 0.49327(18) 1.0597(5) 0.054(2) Uani 1 1 d . . . . .
H3A H 0.327949 0.497670 1.088260 0.064 Uiso 1 1 calc R . . . .
N4 N 0.1538(4) 0.49074(18) 1.1239(5) 0.052(2) Uani 1 1 d . . . . .
H4A H 0.138423 0.493885 1.189045 0.063 Uiso 1 1 calc R . . . .
C15 C 0.2585(4) 0.46909(19) 1.1005(5) 0.041(2) Uani 1 1 d . . . . .
C16 C 0.3019(6) 0.4487(3) 1.1074(7) 0.066(3) Uani 1 1 d . . . . .
H16 H 0.347648 0.450010 1.088737 0.079 Uiso 1 1 calc R . . . .
C17 C 0.2761(7) 0.4269(3) 1.1420(8) 0.074(3) Uani 1 1 d . . . . .
H17 H 0.303090 0.412241 1.145510 0.088 Uiso 1 1 calc R . . . .
C18 C 0.2078(6) 0.4264(2) 1.1729(7) 0.063(3) Uani 1 1 d . . . . .
H18 H 0.190137 0.411485 1.200081 0.076 Uiso 1 1 calc R . . . .
C19 C 0.1690(6) 0.4460(3) 1.1647(6) 0.065(3) Uani 1 1 d . . . . .
H19 H 0.123383 0.444851 1.184080 0.077 Uiso 1 1 calc R . . . .
C20 C 0.1934(5) 0.4684(2) 1.1282(6) 0.055(3) Uani 1 1 d . . . . .
C21 C 0.0904(5) 0.4880(2) 1.0711(6) 0.058(3) Uani 1 1 d . . . . .
H21A H 0.067930 0.472104 1.089034 0.070 Uiso 1 1 calc R . . . .
H21B H 0.059804 0.502065 1.087237 0.070 Uiso 1 1 calc R . . . .
C22 C 0.1041(5) 0.4880(2) 0.9698(6) 0.051(2) Uani 1 1 d . . . . .
C23 C 0.1338(5) 0.4677(2) 0.9243(6) 0.052(2) Uani 1 1 d . . . . .
H23 H 0.145111 0.453112 0.958348 0.063 Uiso 1 1 calc R . . . .
C24 C 0.1473(4) 0.4684(2) 0.8293(6) 0.047(2) Uani 1 1 d . . . . .
H24 H 0.168733 0.454455 0.799887 0.057 Uiso 1 1 calc R . . . .
C25 C 0.1299(4) 0.48888(19) 0.7781(5) 0.045(2) Uani 1 1 d . . . . .
C26 C 0.0989(5) 0.5098(2) 0.8221(6) 0.047(2) Uani 1 1 d . . . . .
H26 H 0.085872 0.523961 0.786950 0.057 Uiso 1 1 calc R . . . .
C27 C 0.0874(5) 0.5093(2) 0.9185(6) 0.054(2) Uani 1 1 d . . . . .
H27 H 0.068261 0.523566 0.948767 0.065 Uiso 1 1 calc R . . . .
C28 C 0.1399(5) 0.48959(19) 0.6747(5) 0.045(2) Uani 1 1 d . . . . .
H28A H 0.176501 0.477966 0.655964 0.054 Uiso 1 1 calc R . . . .
H28B H 0.152948 0.506780 0.655127 0.054 Uiso 1 1 calc R . . . .
Pd3 Pd 0.08249(3) 0.48802(2) 0.48783(4) 0.03915(16) Uani 1 1 d . . . . .
Br5 Br 0.07887(4) 0.53341(2) 0.50940(6) 0.0434(2) Uani 1 1 d . . . . .
Br6 Br 0.07548(5) 0.49132(2) 0.32177(5) 0.0463(2) Uani 1 1 d . . . . .
N5 N 0.0759(4) 0.48196(15) 0.6275(4) 0.0415(16) Uani 1 1 d . . . . .
H5A H 0.038980 0.492803 0.653009 0.050 Uiso 1 1 calc R . . . .
N6 N 0.0897(3) 0.44943(14) 0.4796(4) 0.0395(16) Uani 1 1 d . . . . .
H6 H 0.055634 0.444100 0.434233 0.047 Uiso 1 1 calc R . . . .
C29 C 0.0562(4) 0.45590(18) 0.6418(6) 0.0426(19) Uani 1 1 d . . . . .
C30 C 0.0247(5) 0.4477(2) 0.7235(6) 0.052(2) Uani 1 1 d . . . . .
H30 H 0.014154 0.459161 0.771874 0.062 Uiso 1 1 calc R . . . .
C31 C 0.0093(5) 0.4223(2) 0.7323(7) 0.057(3) Uani 1 1 d . . . . .
H31 H -0.011583 0.416338 0.787749 0.068 Uiso 1 1 calc R . . . .
C32 C 0.0238(6) 0.4055(2) 0.6616(8) 0.063(3) Uani 1 1 d . . . . .
H32 H 0.014271 0.388077 0.669753 0.075 Uiso 1 1 calc R . . . .
C33 C 0.0523(5) 0.41390(19) 0.5789(7) 0.048(2) Uani 1 1 d . . . . .
H33 H 0.061628 0.402460 0.529888 0.058 Uiso 1 1 calc R . . . .
C34 C 0.0669(4) 0.43902(19) 0.5689(6) 0.045(2) Uani 1 1 d . . . . .
C35 C 0.1555(5) 0.4389(2) 0.4439(6) 0.048(2) Uani 1 1 d . . . . .
H35A H 0.161954 0.443462 0.378017 0.058 Uiso 1 1 calc R . . . .
H35B H 0.154564 0.420354 0.448369 0.058 Uiso 1 1 calc R . . . .
C36 C 0.2135(4) 0.44893(19) 0.4977(6) 0.046(2) Uani 1 1 d . . . . .
C37 C 0.2316(5) 0.43737(19) 0.5799(6) 0.046(2) Uani 1 1 d . . . . .
H37 H 0.208060 0.422926 0.601666 0.055 Uiso 1 1 calc R . . . .
C38 C 0.2843(5) 0.44713(19) 0.6301(6) 0.049(2) Uani 1 1 d . . . . .
H38 H 0.296376 0.439245 0.686070 0.058 Uiso 1 1 calc R . . . .
C39 C 0.3193(5) 0.46814(19) 0.5995(6) 0.046(2) Uani 1 1 d . . . . .
C40 C 0.3011(5) 0.47903(19) 0.5156(6) 0.049(2) Uani 1 1 d . . . . .
H40 H 0.325117 0.493156 0.492049 0.059 Uiso 1 1 calc R . . . .
C41 C 0.2490(5) 0.46942(19) 0.4676(6) 0.046(2) Uani 1 1 d . . . . .
H41 H 0.237148 0.477257 0.411551 0.056 Uiso 1 1 calc R . . . .
C42 C 0.3775(5) 0.4773(2) 0.6494(6) 0.051(2) Uani 1 1 d . . . . .
H42A H 0.375580 0.470295 0.712752 0.061 Uiso 1 1 calc R . . . .
H42B H 0.374771 0.495805 0.654461 0.061 Uiso 1 1 calc R . . . .
Pd4 Pd 0.06499(4) 0.57811(2) 0.78447(5) 0.0561(2) Uani 1 1 d . . . . .
Br7 Br 0.00144(6) 0.57583(3) 0.92888(7) 0.0766(4) Uani 1 1 d . . . . .
Br8 Br -0.03295(5) 0.58690(2) 0.69552(7) 0.0569(3) Uani 1 1 d . . . . .
N7 N 0.1539(4) 0.57189(19) 0.8510(5) 0.061(2) Uani 1 1 d . . . . .
H7 H 0.147005 0.557186 0.893224 0.073 Uiso 1 1 calc R . . . .
N8 N 0.1243(4) 0.57801(16) 0.6650(5) 0.0511(19) Uani 1 1 d . . . . .
H8 H 0.102377 0.566935 0.618958 0.061 Uiso 1 1 calc R . . . .
C43 C 0.2041(3) 0.56458(14) 0.7801(3) 0.056(3) Uani 1 1 d . . . . .
C44 C 0.2641(3) 0.55363(15) 0.8049(3) 0.064(3) Uani 1 1 d G . . . .
H44 H 0.274733 0.552227 0.868153 0.076 Uiso 1 1 calc R . . . .
C45 C 0.3085(3) 0.54474(15) 0.7372(4) 0.066(3) Uani 1 1 d G . . . .
H45 H 0.349490 0.537258 0.754115 0.079 Uiso 1 1 calc R . . . .
C46 C 0.2929(3) 0.54680(14) 0.6447(4) 0.059(3) Uani 1 1 d G . . . .
H46 H 0.323241 0.540720 0.598368 0.071 Uiso 1 1 calc R . . . .
C47 C 0.2329(3) 0.55775(13) 0.6199(3) 0.052(2) Uani 1 1 d G . . . .
H47 H 0.222237 0.559151 0.556657 0.062 Uiso 1 1 calc R . . . .
C48 C 0.1885(3) 0.56664(13) 0.6876(4) 0.048(2) Uani 1 1 d G . . . .
C49 C 0.1306(6) 0.6038(2) 0.6240(7) 0.057(3) Uani 1 1 d . . . . .
H49A H 0.154656 0.614727 0.667484 0.069 Uiso 1 1 calc R . . . .
H49B H 0.085304 0.610939 0.617136 0.069 Uiso 1 1 calc R . . . .
C50 C 0.1671(3) 0.60464(13) 0.5309(3) 0.052(2) Uani 1 1 d . . . . .
C51 C 0.1344(3) 0.59664(13) 0.4528(4) 0.053(2) Uani 1 1 d G . . . .
H51 H 0.089433 0.590971 0.457832 0.064 Uiso 1 1 calc R . . . .
C52 C 0.1675(3) 0.59694(13) 0.3673(3) 0.055(2) Uani 1 1 d G . . . .
H52 H 0.145143 0.591478 0.313942 0.066 Uiso 1 1 calc R . . . .
C53 C 0.2333(3) 0.60524(13) 0.3600(4) 0.056(2) Uani 1 1 d G . . . .
C54 C 0.2660(2) 0.61324(13) 0.4381(5) 0.058(3) Uani 1 1 d G . . . .
H54 H 0.310982 0.618910 0.433058 0.069 Uiso 1 1 calc R . . . .
C55 C 0.2329(3) 0.61294(13) 0.5236(4) 0.059(3) Uani 1 1 d G . . . .
H55 H 0.255273 0.618403 0.576950 0.071 Uiso 1 1 calc R . . . .
C56 C 0.2699(7) 0.6057(2) 0.2674(8) 0.064(3) Uani 1 1 d . . . . .
H56A H 0.318358 0.603444 0.277130 0.077 Uiso 1 1 calc R . . . .
H56B H 0.254554 0.591368 0.229911 0.077 Uiso 1 1 calc R . . . .
Pd5 Pd 0.29569(6) 0.66217(2) 0.26779(10) 0.0898(4) Uani 1 1 d . . . . .
Br9 Br 0.40898(9) 0.64863(4) 0.2360(2) 0.1267(8) Uani 1 1 d . . . . .
Br10 Br 0.33358(12) 0.70401(3) 0.3051(2) 0.1426(10) Uani 1 1 d . . . . .
N9 N 0.2596(5) 0.62953(18) 0.2150(7) 0.068(3) Uani 1 1 d . . . . .
H9 H 0.283047 0.627179 0.153799 0.082 Uiso 1 1 calc R . . . .
N10 N 0.1952(6) 0.6699(2) 0.2942(10) 0.092(4) Uani 1 1 d . . . . .
H10 H 0.186733 0.687456 0.272519 0.110 Uiso 1 1 calc R . . . .
C57 C 0.1911(3) 0.63352(14) 0.1959(5) 0.069(3) Uani 1 1 d . U . . .
C58 C 0.1563(4) 0.61775(13) 0.1378(5) 0.080(3) Uani 1 1 d G U . . .
H58 H 0.178457 0.603964 0.108622 0.095 Uiso 1 1 calc R . . . .
C59 C 0.0890(4) 0.62214(16) 0.1223(5) 0.080(3) Uani 1 1 d G U . . .
H59 H 0.065238 0.611356 0.082498 0.096 Uiso 1 1 calc R . . . .
C60 C 0.0566(3) 0.64230(18) 0.1649(6) 0.086(3) Uani 1 1 d G U . . .
H60 H 0.010647 0.645305 0.154303 0.104 Uiso 1 1 calc R . . . .
C61 C 0.0914(4) 0.65808(14) 0.2231(6) 0.084(3) Uani 1 1 d G U . . .
H61 H 0.069275 0.671862 0.252231 0.101 Uiso 1 1 calc R . . . .
C62 C 0.1587(4) 0.65369(12) 0.2386(5) 0.056(2) Uani 1 1 d G U . . .
C63 C 0.1729(8) 0.6686(3) 0.3940(11) 0.085(4) Uani 1 1 d . . . . .
H63A H 0.182644 0.651559 0.417628 0.102 Uiso 1 1 calc R . . . .
H63B H 0.123854 0.671017 0.398071 0.102 Uiso 1 1 calc R . . . .
C64 C 0.2058(6) 0.68796(16) 0.4564(8) 0.102(5) Uani 1 1 d . . . . .
C65 C 0.2570(6) 0.68139(14) 0.5146(9) 0.107(6) Uani 1 1 d G . . . .
H65 H 0.273275 0.664603 0.515307 0.128 Uiso 1 1 calc R . . . .
C66 C 0.2845(6) 0.69939(19) 0.5719(10) 0.144(9) Uani 1 1 d G . . . .
H66 H 0.319521 0.694895 0.611749 0.173 Uiso 1 1 calc R . . . .
C67 C 0.2608(8) 0.72395(17) 0.5709(10) 0.153(10) Uani 1 1 d DG . . . .
C68 C 0.2096(7) 0.73052(14) 0.5127(10) 0.145(10) Uani 1 1 d G . . . .
H68 H 0.193345 0.747311 0.512015 0.174 Uiso 1 1 calc R . . . .
C69 C 0.1821(6) 0.71253(18) 0.4554(9) 0.114(6) Uani 1 1 d G . . . .
H69 H 0.147099 0.717019 0.415572 0.137 Uiso 1 1 calc R . . . .
Pd6A Pd 0.1646(6) 0.74796(15) 0.7149(4) 0.192(4) Uani 0.497(11) 1 d D U P A 1
Br11 Br 0.1693(10) 0.78806(15) 0.6351(6) 0.277(7) Uani 0.497(11) 1 d D U P A 1
Br12 Br 0.0455(8) 0.7491(4) 0.7290(9) 0.318(8) Uani 0.497(11) 1 d D U P A 1
N11A N 0.2616(7) 0.7513(4) 0.6930(13) 0.056(4) Uani 0.497(11) 1 d D U P A 1
H11A H 0.275253 0.768203 0.715763 0.067 Uiso 0.497(11) 1 calc R . P A 1
N12A N 0.177(2) 0.7149(5) 0.778(3) 0.128(10) Uani 0.497(11) 1 d D U P A 1
H12A H 0.142705 0.715125 0.829031 0.153 Uiso 0.497(11) 1 calc R . P A 1
C70A C 0.3066(14) 0.7447(6) 0.611(2) 0.108(10) Uani 0.497(11) 1 d D U P A 1
H70A H 0.350537 0.738116 0.628886 0.130 Uiso 0.497(11) 1 calc R . P A 1
H70B H 0.312966 0.759081 0.567671 0.130 Uiso 0.497(11) 1 calc R . P A 1
C71A C 0.2880(17) 0.7276(5) 0.778(2) 0.119(9) Uani 0.497(11) 1 d . U P A 1
C72A C 0.3541(16) 0.7257(6) 0.805(2) 0.159(13) Uani 0.497(11) 1 d G U P A 1
H72A H 0.387949 0.735046 0.772851 0.191 Uiso 0.497(11) 1 calc R . P A 1
C73A C 0.3706(16) 0.7103(7) 0.878(3) 0.174(14) Uani 0.497(11) 1 d G U P A 1
H73A H 0.415802 0.708994 0.896060 0.209 Uiso 0.497(11) 1 calc R . P A 1
C74A C 0.3211(19) 0.6967(6) 0.925(2) 0.175(14) Uani 0.497(11) 1 d G U P A 1
H74A H 0.332384 0.686082 0.974874 0.210 Uiso 0.497(11) 1 calc R . P A 1
C75A C 0.2550(17) 0.6985(6) 0.898(2) 0.150(12) Uani 0.497(11) 1 d G U P A 1
H75A H 0.221111 0.689223 0.930480 0.181 Uiso 0.497(11) 1 calc R . P A 1
C76A C 0.2384(15) 0.7140(6) 0.825(2) 0.124(9) Uani 0.497(11) 1 d G U P A 1
C77A C 0.162(3) 0.6908(5) 0.726(3) 0.142(17) Uani 0.497(11) 1 d D U P A 1
H77A H 0.197842 0.689176 0.677239 0.170 Uiso 0.497(11) 1 calc R . P A 1
H77B H 0.120142 0.693858 0.693423 0.170 Uiso 0.497(11) 1 calc R . P A 1
Pd6B Pd 0.1395(3) 0.74327(9) 0.7344(5) 0.139(2) Uani 0.503(11) 1 d D U P A 2
Br13 Br 0.1360(4) 0.78441(10) 0.6623(7) 0.157(4) Uani 0.503(11) 1 d D U P A 2
Br14 Br 0.0202(4) 0.73731(12) 0.7243(7) 0.142(3) Uani 0.503(11) 1 d D U P A 2
N11B N 0.2375(8) 0.7438(4) 0.7378(15) 0.075(5) Uani 0.503(11) 1 d D U P A 2
H11B H 0.248256 0.760460 0.765492 0.090 Uiso 0.503(11) 1 calc R . P A 2
N12B N 0.1476(16) 0.7096(3) 0.7979(19) 0.090(6) Uani 0.503(11) 1 d D U P A 2
H12B H 0.109137 0.707830 0.842890 0.108 Uiso 0.503(11) 1 calc R . P A 2
C70B C 0.2791(15) 0.7429(4) 0.6504(16) 0.098(8) Uani 0.503(11) 1 d D U P A 2
H70C H 0.325644 0.739208 0.667670 0.117 Uiso 0.503(11) 1 calc R . P A 2
H70D H 0.279108 0.760003 0.623605 0.117 Uiso 0.503(11) 1 calc R . P A 2
C71B C 0.2553(14) 0.7248(5) 0.8121(18) 0.110(8) Uani 0.503(11) 1 d . U P A 2
C72B C 0.3166(12) 0.7265(5) 0.854(2) 0.122(9) Uani 0.503(11) 1 d G U P A 2
H72B H 0.349923 0.737664 0.830424 0.147 Uiso 0.503(11) 1 calc R . P A 2
C73B C 0.3293(12) 0.7119(5) 0.931(2) 0.127(10) Uani 0.503(11) 1 d G U P A 2
H73B H 0.371296 0.713136 0.960315 0.152 Uiso 0.503(11) 1 calc R . P A 2
C74B C 0.2807(14) 0.6956(4) 0.9664(18) 0.117(9) Uani 0.503(11) 1 d G U P A 2
H74B H 0.289339 0.685666 1.019108 0.141 Uiso 0.503(11) 1 calc R . P A 2
C75B C 0.2193(13) 0.6939(4) 0.924(2) 0.108(8) Uani 0.503(11) 1 d G U P A 2
H75B H 0.186007 0.682723 0.948012 0.130 Uiso 0.503(11) 1 calc R . P A 2
C76B C 0.2066(12) 0.7084(4) 0.847(2) 0.100(7) Uani 0.503(11) 1 d G U P A 2
C77B C 0.140(2) 0.6897(3) 0.724(2) 0.087(10) Uani 0.503(11) 1 d D U P A 2
H77C H 0.172295 0.692681 0.671903 0.104 Uiso 0.503(11) 1 calc R . P A 2
H77D H 0.094317 0.689731 0.700079 0.104 Uiso 0.503(11) 1 calc R . P A 2
C78 C 0.1553(6) 0.66446(14) 0.7720(7) 0.095(5) Uani 1 1 d D . . . .
C79 C 0.1022(5) 0.6543(2) 0.8234(7) 0.104(6) Uani 1 1 d G . . A .
H79 H 0.060893 0.663128 0.828220 0.125 Uiso 1 1 calc R . . . .
C80 C 0.1095(4) 0.6314(2) 0.8678(6) 0.092(5) Uani 1 1 d G . . A .
H80 H 0.073202 0.624467 0.902967 0.110 Uiso 1 1 calc R . . . .
C81 C 0.1699(5) 0.61853(14) 0.8608(5) 0.074(4) Uani 1 1 d G . . A .
C82 C 0.2230(4) 0.62864(17) 0.8094(6) 0.082(4) Uani 1 1 d G . . A .
H82 H 0.264308 0.619856 0.804639 0.098 Uiso 1 1 calc R . . . .
C83 C 0.2157(5) 0.65161(17) 0.7650(6) 0.089(4) Uani 1 1 d G . . A .
H83 H 0.252000 0.658518 0.729891 0.107 Uiso 1 1 calc R . . . .
C84 C 0.1767(6) 0.5941(3) 0.9094(8) 0.071(3) Uani 1 1 d . . . . .
H84A H 0.149759 0.594528 0.967624 0.086 Uiso 1 1 calc R . . A .
H84B H 0.224057 0.591582 0.925397 0.086 Uiso 1 1 calc R . . . .
N13 N 0.3301(5) 0.55501(19) 0.3973(7) 0.068(3) Uani 1 1 d . . . . .
C85 C 0.2837(5) 0.54476(19) 0.3713(6) 0.049(2) Uani 1 1 d . . . . .
C86 C 0.2245(5) 0.5322(2) 0.3405(7) 0.055(2) Uani 1 1 d . . . . .
H86A H 0.200451 0.543271 0.298712 0.083 Uiso 1 1 calc GR . . . .
H86B H 0.195459 0.528044 0.393819 0.083 Uiso 1 1 calc GR . . . .
H86C H 0.237242 0.516698 0.307887 0.083 Uiso 1 1 calc GR . . . .
N14 N 0.3667(17) 0.6394(5) 0.635(3) 0.146(16) Uani 0.5 1 d . . P . .
C87 C 0.4061(14) 0.6267(10) 0.617(2) 0.116(14) Uani 0.5 1 d . . P . .
C88 C 0.4103(10) 0.5976(6) 0.5976(19) 0.083(9) Uani 0.5 1 d . . P . .
H88A H 0.444557 0.594360 0.549567 0.125 Uiso 0.5 1 calc GR . P . .
H88B H 0.366891 0.591585 0.576879 0.125 Uiso 0.5 1 calc GR . P . .
H88C H 0.421953 0.588843 0.654284 0.125 Uiso 0.5 1 calc GR . P . .
O1 O 0.3120(6) 0.6301(2) 1.0259(8) 0.111(4) Uani 1 1 d . . . . .
C89 C 0.3668(11) 0.6267(3) 0.9914(13) 0.106(5) Uani 1 1 d . . . . .
C90 C 0.3918(12) 0.6395(5) 0.9090(14) 0.158(10) Uani 1 1 d . . . . .
H90A H 0.357906 0.651298 0.887843 0.238 Uiso 1 1 calc GR . . . .
H90B H 0.401470 0.627052 0.860458 0.238 Uiso 1 1 calc GR . . . .
H90C H 0.432718 0.648640 0.922993 0.238 Uiso 1 1 calc GR . . . .
C91 C 0.4150(13) 0.6079(4) 1.0284(17) 0.158(10) Uani 1 1 d . . . . .
H91A H 0.456386 0.616524 1.044657 0.237 Uiso 1 1 calc GR . . . .
H91B H 0.424886 0.595136 0.981466 0.237 Uiso 1 1 calc GR . . . .
H91C H 0.395189 0.599905 1.083504 0.237 Uiso 1 1 calc GR . . . .
O2 O 0.5523(13) 0.5960(5) 0.878(2) 0.198(14) Uani 0.705(19) 1 d . . P . .
C92 C 0.5391(13) 0.5787(5) 0.825(2) 0.123(11) Uani 0.705(19) 1 d . . P . .
C93 C 0.5669(11) 0.5804(4) 0.7429(17) 0.098(8) Uani 0.705(19) 1 d . . P . .
H93A H 0.615412 0.578606 0.747279 0.147 Uiso 0.705(19) 1 calc GR . P . .
H93B H 0.556436 0.596809 0.716165 0.147 Uiso 0.705(19) 1 calc GR . P . .
H93C H 0.549601 0.567029 0.703464 0.147 Uiso 0.705(19) 1 calc GR . P . .
C94 C 0.5011(9) 0.5574(4) 0.8568(14) 0.076(5) Uani 0.705(19) 1 d . . P . .
H94A H 0.453345 0.560628 0.848763 0.114 Uiso 0.705(19) 1 calc GR . P . .
H94B H 0.509344 0.554541 0.922297 0.114 Uiso 0.705(19) 1 calc GR . P . .
H94C H 0.514468 0.542468 0.821286 0.114 Uiso 0.705(19) 1 calc GR . P . .
O3 O -0.2245(14) 0.5912(4) 0.1609(19) 0.253(13) Uani 1 1 d . . . . .
O4A O 0.066(3) 0.7093(8) 0.9478(16) 0.28(3) Uani 0.497(11) 1 d . . P A 1
O4B O 0.012(2) 0.726(2) 0.976(3) 0.25(6) Uani 0.252(5) 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
Pd1 Br1 2.4219(13) . ?
Pd1 Br2 2.4316(12) . ?
Pd1 N1 2.072(8) . ?
Pd1 N2 2.055(9) . ?
N1 H1 1.0000 . ?
N1 C1 1.458(13) . ?
N1 C42 1.518(12) . ?
N2 H2 1.0000 . ?
N2 C6 1.450(13) . ?
N2 C7 1.515(13) . ?
C1 C2 1.404(14) . ?
C1 C6 1.368(14) . ?
C2 H2A 0.9500 . ?
C2 C3 1.371(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.514(14) . ?
C8 C9 1.392(15) . ?
C8 C13 1.380(16) . ?
C9 H9A 0.9500 . ?
C9 C10 1.398(16) . ?
C10 H10A 0.9500 . ?
C10 C11 1.360(16) . ?
C11 C12 1.426(15) . ?
C11 C14 1.500(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.355(15) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 N3 1.512(11) . ?
Pd2 Br3 2.4195(15) . ?
Pd2 Br4 2.4056(14) . ?
Pd2 N3 2.067(9) . ?
Pd2 N4 2.061(9) . ?
N3 H3A 1.0000 . ?
N3 C15 1.502(13) . ?
N4 H4A 1.0000 . ?
N4 C20 1.431(14) . ?
N4 C21 1.506(12) . ?
C15 C16 1.393(15) . ?
C15 C20 1.354(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.360(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.428(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.305(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.487(12) . ?
C22 C23 1.391(15) . ?
C22 C27 1.401(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(14) . ?
C25 C26 1.416(14) . ?
C25 C28 1.508(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.412(12) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 N5 1.524(11) . ?
Pd3 Br5 2.4341(12) . ?
Pd3 Br6 2.4227(9) . ?
Pd3 N5 2.052(7) . ?
Pd3 N6 2.060(8) . ?
N5 H5A 1.0000 . ?
N5 C29 1.454(12) . ?
N6 H6 1.0000 . ?
N6 C34 1.469(11) . ?
N6 C35 1.510(11) . ?
C29 C30 1.397(13) . ?
C29 C34 1.400(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(16) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.512(13) . ?
C36 C37 1.398(12) . ?
C36 C41 1.366(14) . ?
C37 H37 0.9500 . ?
C37 C38 1.398(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(14) . ?
C39 C40 1.404(12) . ?
C39 C42 1.470(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.367(14) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
Pd4 Br7 2.4243(14) . ?
Pd4 Br8 2.4202(12) . ?
Pd4 N7 2.074(8) . ?
Pd4 N8 2.074(8) . ?
N7 H7 1.0000 . ?
N7 C43 1.470(10) . ?
N7 C84 1.528(14) . ?
N8 H8 1.0000 . ?
N8 C48 1.465(9) . ?
N8 C49 1.500(14) . ?
C43 C44 1.3900 . ?
C43 C48 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 . ?
C47 C48 1.3900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.518(11) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C53 C56 1.513(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 N9 1.494(14) . ?
Pd5 Br9 2.411(2) . ?
Pd5 Br10 2.416(2) . ?
Pd5 N9 2.037(11) . ?
Pd5 N10 2.078(12) . ?
N9 H9 1.0000 . ?
N9 C57 1.422(12) . ?
N10 H10 1.0000 . ?
N10 C62 1.400(15) . ?
N10 C63 1.50(2) . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.531(15) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C67 C70A 1.556(14) . ?
C67 C70B 1.580(18) . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
Pd6A Br11 2.426(8) . ?
Pd6A Br12 2.387(12) . ?
Pd6A N11A 1.967(13) . ?
Pd6A N12A 2.001(17) . ?
N11A H11A 1.0000 . ?
N11A C70A 1.518(15) . ?
N11A C71A 1.85(3) . ?
N12A H12A 1.0000 . ?
N12A C76A 1.42(4) . ?
N12A C77A 1.524(19) . ?
C70A H70A 0.9900 . ?
C70A H70B 0.9900 . ?
C71A C72A 1.3900 . ?
C71A C76A 1.3900 . ?
C72A H72A 0.9500 . ?
C72A C73A 1.3900 . ?
C73A H73A 0.9500 . ?
C73A C74A 1.3900 . ?
C74A H74A 0.9500 . ?
C74A C75A 1.3900 . ?
C75A H75A 0.9500 . ?
C75A C76A 1.3900 . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C77A C78 1.559(19) . ?
Pd6B Br13 2.426(7) . ?
Pd6B Br14 2.416(8) . ?
Pd6B N11B 1.962(16) . ?
Pd6B N12B 2.023(16) . ?
N11B H11B 1.0000 . ?
N11B C70B 1.50(2) . ?
N11B C71B 1.53(3) . ?
N12B H12B 1.0000 . ?
N12B C76B 1.40(3) . ?
N12B C77B 1.517(18) . ?
C70B H70C 0.9900 . ?
C70B H70D 0.9900 . ?
C71B C72B 1.3900 . ?
C71B C76B 1.3900 . ?
C72B H72B 0.9500 . ?
C72B C73B 1.3900 . ?
C73B H73B 0.9500 . ?
C73B C74B 1.3900 . ?
C74B H74B 0.9500 . ?
C74B C75B 1.3900 . ?
C75B H75B 0.9500 . ?
C75B C76B 1.3900 . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C77B C78 1.545(17) . ?
C78 C79 1.3900 . ?
C78 C83 1.3900 . ?
C79 H79 0.9500 . ?
C79 C80 1.3900 . ?
C80 H80 0.9500 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C81 C84 1.487(16) . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C83 H83 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
N13 C85 1.149(13) . ?
C85 C86 1.441(15) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
N14 C87 1.07(4) . ?
C87 C88 1.57(6) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
O1 C89 1.21(2) . ?
C89 C90 1.45(3) . ?
C89 C91 1.49(3) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
O2 C92 1.24(3) . ?
C92 C93 1.30(4) . ?
C92 C94 1.43(4) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 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
Br1 Pd1 Br2 92.94(4) . . ?
N1 Pd1 Br1 90.0(2) . . ?
N1 Pd1 Br2 176.0(2) . . ?
N2 Pd1 Br1 174.0(2) . . ?
N2 Pd1 Br2 93.0(2) . . ?
N2 Pd1 N1 84.0(3) . . ?
Pd1 N1 H1 108.1 . . ?
C1 N1 Pd1 107.2(6) . . ?
C1 N1 H1 108.1 . . ?
C1 N1 C42 113.3(8) . . ?
C42 N1 Pd1 111.8(6) . . ?
C42 N1 H1 108.1 . . ?
Pd1 N2 H2 105.7 . . ?
C6 N2 Pd1 108.7(6) . . ?
C6 N2 H2 105.7 . . ?
C6 N2 C7 114.6(9) . . ?
C7 N2 Pd1 115.5(7) . . ?
C7 N2 H2 105.7 . . ?
C2 C1 N1 120.5(9) . . ?
C6 C1 N1 118.8(9) . . ?
C6 C1 C2 120.6(10) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 C1 118.4(11) . . ?
C3 C2 H2A 120.8 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(12) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(12) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(12) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 N2 118.4(10) . . ?
C1 C6 C5 119.8(10) . . ?
C5 C6 N2 121.8(10) . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 N2 111.1(8) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C9 C8 C7 121.0(11) . . ?
C13 C8 C7 120.4(10) . . ?
C13 C8 C9 118.5(10) . . ?
C8 C9 H9A 119.8 . . ?
C8 C9 C10 120.4(11) . . ?
C10 C9 H9A 119.8 . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 C9 120.7(10) . . ?
C11 C10 H10A 119.7 . . ?
C10 C11 C12 118.5(10) . . ?
C10 C11 C14 122.4(10) . . ?
C12 C11 C14 119.0(10) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(11) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.5(10) . . ?
C12 C13 H13 119.2 . . ?
C11 C14 H14A 108.7 . . ?
C11 C14 H14B 108.7 . . ?
C11 C14 N3 114.1(8) . . ?
H14A C14 H14B 107.6 . . ?
N3 C14 H14A 108.7 . . ?
N3 C14 H14B 108.7 . . ?
Br4 Pd2 Br3 92.84(5) . . ?
N3 Pd2 Br3 91.0(3) . . ?
N3 Pd2 Br4 175.7(3) . . ?
N4 Pd2 Br3 172.8(2) . . ?
N4 Pd2 Br4 92.5(2) . . ?
N4 Pd2 N3 83.8(4) . . ?
C14 N3 Pd2 107.8(6) . . ?
C14 N3 H3A 109.4 . . ?
Pd2 N3 H3A 109.4 . . ?
C15 N3 C14 113.3(8) . . ?
C15 N3 Pd2 107.2(5) . . ?
C15 N3 H3A 109.4 . . ?
Pd2 N4 H4A 104.8 . . ?
C20 N4 Pd2 109.3(6) . . ?
C20 N4 H4A 104.8 . . ?
C20 N4 C21 114.7(9) . . ?
C21 N4 Pd2 117.2(7) . . ?
C21 N4 H4A 104.8 . . ?
C16 C15 N3 119.0(8) . . ?
C20 C15 N3 117.4(8) . . ?
C20 C15 C16 123.6(10) . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.3(11) . . ?
C17 C16 H16 121.3 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(12) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(12) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(11) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 N4 119.6(10) . . ?
C15 C20 C19 117.6(11) . . ?
C19 C20 N4 122.7(9) . . ?
N4 C21 H21A 109.3 . . ?
N4 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 N4 111.5(8) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C23 C22 C21 122.3(9) . . ?
C23 C22 C27 118.8(8) . . ?
C27 C22 C21 118.9(9) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.1(9) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(9) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 119.7(8) . . ?
C24 C25 C28 122.0(9) . . ?
C26 C25 C28 118.2(8) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(9) . . ?
C27 C26 H26 120.3 . . ?
C22 C27 C26 120.3(9) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C25 C28 H28A 109.6 . . ?
C25 C28 H28B 109.6 . . ?
C25 C28 N5 110.4(7) . . ?
H28A C28 H28B 108.1 . . ?
N5 C28 H28A 109.6 . . ?
N5 C28 H28B 109.6 . . ?
Br6 Pd3 Br5 93.08(4) . . ?
N5 Pd3 Br5 91.6(2) . . ?
N5 Pd3 Br6 171.4(2) . . ?
N5 Pd3 N6 84.5(3) . . ?
N6 Pd3 Br5 175.30(18) . . ?
N6 Pd3 Br6 91.15(18) . . ?
C28 N5 Pd3 111.6(5) . . ?
C28 N5 H5A 107.6 . . ?
Pd3 N5 H5A 107.6 . . ?
C29 N5 C28 114.7(7) . . ?
C29 N5 Pd3 107.5(5) . . ?
C29 N5 H5A 107.6 . . ?
Pd3 N6 H6 105.8 . . ?
C34 N6 Pd3 107.7(5) . . ?
C34 N6 H6 105.8 . . ?
C34 N6 C35 114.2(7) . . ?
C35 N6 Pd3 116.5(6) . . ?
C35 N6 H6 105.8 . . ?
C30 C29 N5 122.3(8) . . ?
C30 C29 C34 119.8(9) . . ?
C34 C29 N5 117.9(8) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 C29 118.4(9) . . ?
C31 C30 H30 120.8 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.1(10) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(11) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.1(10) . . ?
C34 C33 H33 120.4 . . ?
C29 C34 N6 117.5(8) . . ?
C33 C34 N6 121.3(8) . . ?
C33 C34 C29 121.0(8) . . ?
N6 C35 H35A 109.3 . . ?
N6 C35 H35B 109.3 . . ?
N6 C35 C36 111.6(7) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C37 C36 C35 120.3(9) . . ?
C41 C36 C35 121.0(8) . . ?
C41 C36 C37 118.6(8) . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(9) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(8) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C40 118.1(9) . . ?
C38 C39 C42 120.5(8) . . ?
C40 C39 C42 121.2(9) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.3(9) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 122.2(8) . . ?
C36 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
N1 C42 H42A 108.8 . . ?
N1 C42 H42B 108.8 . . ?
C39 C42 N1 113.8(8) . . ?
C39 C42 H42A 108.8 . . ?
C39 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
Br8 Pd4 Br7 93.25(5) . . ?
N7 Pd4 Br7 91.5(3) . . ?
N7 Pd4 Br8 174.9(3) . . ?
N8 Pd4 Br7 175.6(2) . . ?
N8 Pd4 Br8 90.5(2) . . ?
N8 Pd4 N7 84.8(3) . . ?
Pd4 N7 H7 107.6 . . ?
C43 N7 Pd4 107.1(5) . . ?
C43 N7 H7 107.6 . . ?
C43 N7 C84 112.6(9) . . ?
C84 N7 Pd4 114.0(7) . . ?
C84 N7 H7 107.6 . . ?
Pd4 N8 H8 108.0 . . ?
C48 N8 Pd4 107.4(5) . . ?
C48 N8 H8 108.0 . . ?
C48 N8 C49 113.6(8) . . ?
C49 N8 Pd4 111.7(6) . . ?
C49 N8 H8 108.0 . . ?
C44 C43 N7 120.5(5) . . ?
C44 C43 C48 120.0 . . ?
C48 C43 N7 119.2(5) . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 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 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 N8 118.0(5) . . ?
C47 C48 N8 122.0(5) . . ?
C47 C48 C43 120.0 . . ?
N8 C49 H49A 108.7 . . ?
N8 C49 H49B 108.7 . . ?
N8 C49 C50 114.3(8) . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C51 C50 C49 119.4(6) . . ?
C51 C50 C55 120.0 . . ?
C55 C50 C49 120.6(6) . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 C56 120.6(7) . . ?
C54 C53 C56 119.4(7) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55 120.0 . . ?
C53 C56 H56A 108.9 . . ?
C53 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
N9 C56 C53 113.3(9) . . ?
N9 C56 H56A 108.9 . . ?
N9 C56 H56B 108.9 . . ?
Br9 Pd5 Br10 91.08(9) . . ?
N9 Pd5 Br9 90.8(3) . . ?
N9 Pd5 Br10 170.1(3) . . ?
N9 Pd5 N10 83.6(5) . . ?
N10 Pd5 Br9 174.0(3) . . ?
N10 Pd5 Br10 94.8(3) . . ?
C56 N9 Pd5 118.4(8) . . ?
C56 N9 H9 106.1 . . ?
Pd5 N9 H9 106.1 . . ?
C57 N9 C56 111.8(9) . . ?
C57 N9 Pd5 107.4(6) . . ?
C57 N9 H9 106.1 . . ?
Pd5 N10 H10 107.3 . . ?
C62 N10 Pd5 106.8(8) . . ?
C62 N10 H10 107.3 . . ?
C62 N10 C63 112.3(10) . . ?
C63 N10 Pd5 115.4(9) . . ?
C63 N10 H10 107.3 . . ?
C58 C57 N9 122.0(7) . . ?
C58 C57 C62 120.0 . . ?
C62 C57 N9 118.0(7) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C57 C62 N10 119.2(7) . . ?
C61 C62 N10 120.8(7) . . ?
C61 C62 C57 120.0 . . ?
N10 C63 H63A 108.6 . . ?
N10 C63 H63B 108.6 . . ?
N10 C63 C64 114.6(12) . . ?
H63A C63 H63B 107.6 . . ?
C64 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
C65 C64 C63 121.7(8) . . ?
C65 C64 C69 120.0 . . ?
C69 C64 C63 118.2(8) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C70A 117.3(18) . . ?
C66 C67 C70B 120.3(13) . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C70A 119.8(18) . . ?
C68 C67 C70B 118.2(13) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C64 C69 H69 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H69 120.0 . . ?
Br12 Pd6A Br11 92.6(6) . . ?
N11A Pd6A Br11 79.5(7) . . ?
N11A Pd6A Br12 172.1(8) . . ?
N11A Pd6A N12A 90.8(14) . . ?
N12A Pd6A Br11 170.4(14) . . ?
N12A Pd6A Br12 97.0(13) . . ?
Pd6A N11A H11A 107.7 . . ?
C70A N11A Pd6A 132.0(15) . . ?
C70A N11A H11A 107.7 . . ?
C70A N11A C71A 101(2) . . ?
C71A N11A Pd6A 97.4(13) . . ?
C71A N11A H11A 107.7 . . ?
Pd6A N12A H12A 103.6 . . ?
C76A N12A Pd6A 112(2) . . ?
C76A N12A H12A 103.6 . . ?
C76A N12A C77A 113(3) . . ?
C77A N12A Pd6A 118.7(18) . . ?
C77A N12A H12A 103.6 . . ?
C67 C70A H70A 112.5 . . ?
C67 C70A H70B 112.5 . . ?
N11A C70A C67 96.3(14) . . ?
N11A C70A H70A 112.5 . . ?
N11A C70A H70B 112.5 . . ?
H70A C70A H70B 110.0 . . ?
C72A C71A N11A 121.5(16) . . ?
C72A C71A C76A 120.0 . . ?
C76A C71A N11A 117.9(17) . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A C71A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C72A C73A C74A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C75A C74A C73A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C76A C75A C74A 120.00(5) . . ?
C76A C75A H75A 120.0 . . ?
C71A C76A N12A 111(2) . . ?
C75A C76A N12A 128(2) . . ?
C75A C76A C71A 120.0 . . ?
N12A C77A H77A 106.3 . . ?
N12A C77A H77B 106.3 . . ?
N12A C77A C78 124(2) . . ?
H77A C77A H77B 106.4 . . ?
C78 C77A H77A 106.3 . . ?
C78 C77A H77B 106.3 . . ?
Br14 Pd6B Br13 93.0(3) . . ?
N11B Pd6B Br13 92.2(7) . . ?
N11B Pd6B Br14 172.9(6) . . ?
N11B Pd6B N12B 84.8(11) . . ?
N12B Pd6B Br13 176.6(9) . . ?
N12B Pd6B Br14 90.1(9) . . ?
Pd6B N11B H11B 104.3 . . ?
C70B N11B Pd6B 120.8(16) . . ?
C70B N11B H11B 104.3 . . ?
C70B N11B C71B 116.2(19) . . ?
C71B N11B Pd6B 105.1(16) . . ?
C71B N11B H11B 104.3 . . ?
Pd6B N12B H12B 108.0 . . ?
C76B N12B Pd6B 110.4(17) . . ?
C76B N12B H12B 108.0 . . ?
C76B N12B C77B 115(2) . . ?
C77B N12B Pd6B 106.6(13) . . ?
C77B N12B H12B 108.0 . . ?
C67 C70B H70C 107.3 . . ?
C67 C70B H70D 107.3 . . ?
N11B C70B C67 120(2) . . ?
N11B C70B H70C 107.3 . . ?
N11B C70B H70D 107.3 . . ?
H70C C70B H70D 106.9 . . ?
C72B C71B N11B 119.5(17) . . ?
C72B C71B C76B 120.0 . . ?
C76B C71B N11B 119.8(17) . . ?
C71B C72B H72B 120.0 . . ?
C73B C72B C71B 120.0 . . ?
C73B C72B H72B 120.0 . . ?
C72B C73B H73B 120.0 . . ?
C72B C73B C74B 120.0 . . ?
C74B C73B H73B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C75B C74B C73B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C76B C75B C74B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C71B C76B N12B 112.4(19) . . ?
C75B C76B N12B 128(2) . . ?
C75B C76B C71B 120.0 . . ?
N12B C77B H77C 110.7 . . ?
N12B C77B H77D 110.7 . . ?
N12B C77B C78 105.2(16) . . ?
H77C C77B H77D 108.8 . . ?
C78 C77B H77C 110.7 . . ?
C78 C77B H77D 110.7 . . ?
C79 C78 C77A 130(3) . . ?
C79 C78 C77B 115.0(19) . . ?
C79 C78 C83 120.0 . . ?
C83 C78 C77A 110(3) . . ?
C83 C78 C77B 125.0(19) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 C84 119.1(8) . . ?
C82 C81 C84 120.9(8) . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C78 C83 H83 120.0 . . ?
C82 C83 C78 120.0 . . ?
C82 C83 H83 120.0 . . ?
N7 C84 H84A 109.1 . . ?
N7 C84 H84B 109.1 . . ?
C81 C84 N7 112.3(8) . . ?
C81 C84 H84A 109.1 . . ?
C81 C84 H84B 109.1 . . ?
H84A C84 H84B 107.9 . . ?
N13 C85 C86 178.6(12) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N14 C87 C88 135(4) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O1 C89 C90 124(2) . . ?
O1 C89 C91 122.5(18) . . ?
C90 C89 C91 113.4(19) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O2 C92 C93 115(3) . . ?
O2 C92 C94 120(3) . . ?
C93 C92 C94 124(2) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 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
Pd1 N1 C1 C2 -162.3(8) . . . . ?
Pd1 N1 C1 C6 14.9(10) . . . . ?
Pd1 N1 C42 C39 173.2(7) . . . . ?
Pd1 N2 C6 C1 -8.4(11) . . . . ?
Pd1 N2 C6 C5 170.5(9) . . . . ?
Pd1 N2 C7 C8 48.1(11) . . . . ?
N1 C1 C2 C3 -177.1(10) . . . . ?
N1 C1 C6 N2 -4.7(13) . . . . ?
N1 C1 C6 C5 176.4(9) . . . . ?
N2 C7 C8 C9 85.3(12) . . . . ?
N2 C7 C8 C13 -91.5(12) . . . . ?
C1 N1 C42 C39 -65.6(11) . . . . ?
C1 C2 C3 C4 -2.1(19) . . . . ?
C2 C1 C6 N2 172.6(9) . . . . ?
C2 C1 C6 C5 -6.3(16) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 N2 -175.5(11) . . . . ?
C4 C5 C6 C1 3.4(18) . . . . ?
C6 N2 C7 C8 -79.4(12) . . . . ?
C6 C1 C2 C3 5.6(16) . . . . ?
C7 N2 C6 C1 122.5(10) . . . . ?
C7 N2 C6 C5 -58.6(13) . . . . ?
C7 C8 C9 C10 -175.5(9) . . . . ?
C7 C8 C13 C12 176.5(9) . . . . ?
C8 C9 C10 C11 -0.3(15) . . . . ?
C9 C8 C13 C12 -0.3(15) . . . . ?
C9 C10 C11 C12 -1.6(15) . . . . ?
C9 C10 C11 C14 177.5(9) . . . . ?
C10 C11 C12 C13 2.6(15) . . . . ?
C10 C11 C14 N3 100.2(12) . . . . ?
C11 C12 C13 C8 -1.6(15) . . . . ?
C11 C14 N3 Pd2 161.6(8) . . . . ?
C11 C14 N3 C15 -79.9(11) . . . . ?
C12 C11 C14 N3 -80.7(12) . . . . ?
C13 C8 C9 C10 1.4(15) . . . . ?
C14 C11 C12 C13 -176.5(9) . . . . ?
C14 N3 C15 C16 75.1(10) . . . . ?
C14 N3 C15 C20 -104.6(9) . . . . ?
Pd2 N3 C15 C16 -166.0(7) . . . . ?
Pd2 N3 C15 C20 14.3(9) . . . . ?
Pd2 N4 C20 C15 -8.2(9) . . . . ?
Pd2 N4 C20 C19 168.1(8) . . . . ?
Pd2 N4 C21 C22 53.7(11) . . . . ?
N3 C15 C16 C17 -178.0(9) . . . . ?
N3 C15 C20 N4 -4.4(12) . . . . ?
N3 C15 C20 C19 179.1(8) . . . . ?
N4 C21 C22 C23 72.7(13) . . . . ?
N4 C21 C22 C27 -106.5(11) . . . . ?
C15 C16 C17 C18 -2.9(16) . . . . ?
C16 C15 C20 N4 176.0(8) . . . . ?
C16 C15 C20 C19 -0.5(14) . . . . ?
C16 C17 C18 C19 3.3(18) . . . . ?
C17 C18 C19 C20 -2.1(17) . . . . ?
C18 C19 C20 N4 -175.6(9) . . . . ?
C18 C19 C20 C15 0.8(15) . . . . ?
C20 N4 C21 C22 -76.5(11) . . . . ?
C20 C15 C16 C17 1.7(15) . . . . ?
C21 N4 C20 C15 125.8(9) . . . . ?
C21 N4 C20 C19 -57.9(11) . . . . ?
C21 C22 C23 C24 -178.8(9) . . . . ?
C21 C22 C27 C26 -179.0(9) . . . . ?
C22 C23 C24 C25 -1.8(15) . . . . ?
C23 C22 C27 C26 1.8(15) . . . . ?
C23 C24 C25 C26 0.9(14) . . . . ?
C23 C24 C25 C28 -176.2(9) . . . . ?
C24 C25 C26 C27 1.2(14) . . . . ?
C24 C25 C28 N5 95.4(10) . . . . ?
C25 C26 C27 C22 -2.5(14) . . . . ?
C25 C28 N5 Pd3 170.9(6) . . . . ?
C25 C28 N5 C29 -66.5(10) . . . . ?
C26 C25 C28 N5 -81.8(11) . . . . ?
C27 C22 C23 C24 0.4(15) . . . . ?
C28 C25 C26 C27 178.5(8) . . . . ?
C28 N5 C29 C30 78.4(10) . . . . ?
C28 N5 C29 C34 -104.5(9) . . . . ?
Pd3 N5 C29 C30 -156.9(7) . . . . ?
Pd3 N5 C29 C34 20.3(9) . . . . ?
Pd3 N6 C34 C29 -9.7(9) . . . . ?
Pd3 N6 C34 C33 165.9(7) . . . . ?
Pd3 N6 C35 C36 53.8(9) . . . . ?
N5 C29 C30 C31 -178.3(8) . . . . ?
N5 C29 C34 N6 -7.3(12) . . . . ?
N5 C29 C34 C33 177.1(8) . . . . ?
N6 C35 C36 C37 84.8(11) . . . . ?
N6 C35 C36 C41 -94.8(10) . . . . ?
C29 C30 C31 C32 -0.8(15) . . . . ?
C30 C29 C34 N6 169.9(8) . . . . ?
C30 C29 C34 C33 -5.7(14) . . . . ?
C30 C31 C32 C33 -2.1(16) . . . . ?
C31 C32 C33 C34 1.1(15) . . . . ?
C32 C33 C34 N6 -172.7(8) . . . . ?
C32 C33 C34 C29 2.8(14) . . . . ?
C34 N6 C35 C36 -72.9(10) . . . . ?
C34 C29 C30 C31 4.7(14) . . . . ?
C35 N6 C34 C29 121.4(9) . . . . ?
C35 N6 C34 C33 -62.9(11) . . . . ?
C35 C36 C37 C38 -178.6(9) . . . . ?
C35 C36 C41 C40 179.1(9) . . . . ?
C36 C37 C38 C39 -0.1(14) . . . . ?
C37 C36 C41 C40 -0.5(15) . . . . ?
C37 C38 C39 C40 -1.3(14) . . . . ?
C37 C38 C39 C42 -175.9(9) . . . . ?
C38 C39 C40 C41 1.9(14) . . . . ?
C38 C39 C42 N1 102.2(10) . . . . ?
C39 C40 C41 C36 -1.0(15) . . . . ?
C40 C39 C42 N1 -72.3(12) . . . . ?
C41 C36 C37 C38 1.0(14) . . . . ?
C42 N1 C1 C2 73.9(11) . . . . ?
C42 N1 C1 C6 -108.8(10) . . . . ?
C42 C39 C40 C41 176.5(9) . . . . ?
Pd4 N7 C43 C44 -165.1(4) . . . . ?
Pd4 N7 C43 C48 9.2(8) . . . . ?
Pd4 N7 C84 C81 -44.3(11) . . . . ?
Pd4 N8 C48 C43 -16.2(7) . . . . ?
Pd4 N8 C48 C47 163.0(4) . . . . ?
Pd4 N8 C49 C50 -173.7(6) . . . . ?
N7 C43 C44 C45 174.2(8) . . . . ?
N7 C43 C48 N8 4.9(9) . . . . ?
N7 C43 C48 C47 -174.3(8) . . . . ?
N8 C49 C50 C51 75.7(9) . . . . ?
N8 C49 C50 C55 -103.4(8) . . . . ?
C43 N7 C84 C81 78.1(10) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C43 C48 N8 179.2(7) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 N8 -179.2(7) . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C48 N8 C49 C50 64.6(9) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C49 N8 C48 C43 107.8(7) . . . . ?
C49 N8 C48 C47 -73.0(8) . . . . ?
C49 C50 C51 C52 -179.1(7) . . . . ?
C49 C50 C55 C54 179.1(7) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C51 C52 C53 C56 -179.9(7) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C52 C53 C56 N9 87.4(10) . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C53 C56 N9 Pd5 65.1(12) . . . . ?
C53 C56 N9 C57 -60.5(12) . . . . ?
C54 C53 C56 N9 -92.6(10) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C56 C53 C54 C55 179.9(7) . . . . ?
C56 N9 C57 C58 -65.9(10) . . . . ?
C56 N9 C57 C62 113.1(9) . . . . ?
Pd5 N9 C57 C58 162.6(4) . . . . ?
Pd5 N9 C57 C62 -18.4(8) . . . . ?
Pd5 N10 C62 C57 13.3(9) . . . . ?
Pd5 N10 C62 C61 -164.3(4) . . . . ?
Pd5 N10 C63 C64 63.6(12) . . . . ?
N9 C57 C58 C59 179.0(8) . . . . ?
N9 C57 C62 N10 3.3(9) . . . . ?
N9 C57 C62 C61 -179.0(8) . . . . ?
N10 C63 C64 C65 -102.9(13) . . . . ?
N10 C63 C64 C69 78.7(14) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C57 C62 N10 -177.6(8) . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 N10 177.6(8) . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
C62 N10 C63 C64 -173.7(9) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C63 N10 C62 C57 -114.1(10) . . . . ?
C63 N10 C62 C61 68.3(11) . . . . ?
C63 C64 C65 C66 -178.4(14) . . . . ?
C63 C64 C69 C68 178.4(14) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C70A -160.8(17) . . . . ?
C65 C66 C67 C70B 165.8(19) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C67 C70A N11A -113.5(19) . . . . ?
C66 C67 C70B N11B -86(3) . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C68 C67 C70A N11A 86(2) . . . . ?
C68 C67 C70B N11B 80(2) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
Pd6A N11A C70A C67 -26(4) . . . . ?
Pd6A N11A C71A C72A -167.1(18) . . . . ?
Pd6A N11A C71A C76A 4(2) . . . . ?
Pd6A N12A C76A C71A -34(3) . . . . ?
Pd6A N12A C76A C75A 157(2) . . . . ?
Pd6A N12A C77A C78 -166(4) . . . . ?
N11A C71A C72A C73A 171(3) . . . . ?
N11A C71A C76A N12A 19(3) . . . . ?
N11A C71A C76A C75A -171(3) . . . . ?
N12A C77A C78 C79 77(5) . . . . ?
N12A C77A C78 C83 -96(5) . . . . ?
C70A C67 C68 C69 160.3(17) . . . . ?
C70A N11A C71A C72A 57(2) . . . . ?
C70A N11A C71A C76A -131.5(19) . . . . ?
C71A N11A C70A C67 86(2) . . . . ?
C71A C72A C73A C74A 0.0 . . . . ?
C72A C71A C76A N12A -170(3) . . . . ?
C72A C71A C76A C75A 0.0 . . . . ?
C72A C73A C74A C75A 0.0 . . . . ?
C73A C74A C75A C76A 0.0 . . . . ?
C74A C75A C76A N12A 168(4) . . . . ?
C74A C75A C76A C71A 0.0 . . . . ?
C76A N12A C77A C78 59(6) . . . . ?
C76A C71A C72A C73A 0.0 . . . . ?
C77A N12A C76A C71A 103(3) . . . . ?
C77A N12A C76A C75A -65(4) . . . . ?
C77A C78 C79 C80 -172(2) . . . . ?
C77A C78 C83 C82 173.7(18) . . . . ?
Pd6B N11B C70B C67 -44(3) . . . . ?
Pd6B N11B C71B C72B -157.9(14) . . . . ?
Pd6B N11B C71B C76B 12(2) . . . . ?
Pd6B N12B C76B C71B -25(2) . . . . ?
Pd6B N12B C76B C75B 153.7(16) . . . . ?
Pd6B N12B C77B C78 173(2) . . . . ?
N11B C71B C72B C73B 170(2) . . . . ?
N11B C71B C76B N12B 8(2) . . . . ?
N11B C71B C76B C75B -170(2) . . . . ?
N12B C77B C78 C79 81(3) . . . . ?
N12B C77B C78 C83 -100(3) . . . . ?
C70B C67 C68 C69 -166.1(18) . . . . ?
C70B N11B C71B C72B 66(2) . . . . ?
C70B N11B C71B C76B -124.2(19) . . . . ?
C71B N11B C70B C67 85(3) . . . . ?
C71B C72B C73B C74B 0.0 . . . . ?
C72B C71B C76B N12B 178(2) . . . . ?
C72B C71B C76B C75B 0.0 . . . . ?
C72B C73B C74B C75B 0.0 . . . . ?
C73B C74B C75B C76B 0.0 . . . . ?
C74B C75B C76B N12B -178(3) . . . . ?
C74B C75B C76B C71B 0.0 . . . . ?
C76B N12B C77B C78 50(3) . . . . ?
C76B C71B C72B C73B 0.0 . . . . ?
C77B N12B C76B C71B 96(2) . . . . ?
C77B N12B C76B C75B -85(3) . . . . ?
C77B C78 C79 C80 178.4(13) . . . . ?
C77B C78 C83 C82 -178.2(15) . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C79 C78 C83 C82 0.0 . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C79 C80 C81 C84 179.6(8) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C80 C81 C84 N7 87.4(9) . . . . ?
C81 C82 C83 C78 0.0 . . . . ?
C82 C81 C84 N7 -93.0(9) . . . . ?
C83 C78 C79 C80 0.0 . . . . ?
C84 N7 C43 C44 68.8(10) . . . . ?
C84 N7 C43 C48 -116.9(8) . . . . ?
C84 C81 C82 C83 -179.6(8) . . . . ?

_olex2_submission_original_sample_id MMFBr
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_MMFcore
_database_code_depnum_ccdc_archive 'CCDC 1912585'
loop_
_audit_author_name
_audit_author_address
'Shohei Tashiro'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-11-07 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2019-08-29
_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        MMFcore
_chemical_formula_moiety         
'C42 H42 Br1.64 Cl4.36 N6 Pd3, C42 H42 Br2.07 Cl3.93 N6 Pd3, 2(O)'
_chemical_formula_sum            'C84 H84 Br3.69 Cl8.31 N12 O2 Pd6'
_chemical_formula_weight         2521.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   20.2300(9)
_cell_length_b                   53.5168(16)
_cell_length_c                   14.3304(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.516(3)
_cell_angle_gamma                90
_cell_volume                     15514.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16651
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      22.97
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    1.805
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_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    1.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4938
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_av_unetI/netI     0.1243
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            111511
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.049
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13937
_reflns_number_total             26700
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         2.424
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1016
_refine_ls_number_reflns         26700
_refine_ls_number_restraints     1086
_refine_ls_R_factor_all          0.2528
_refine_ls_R_factor_gt           0.1699
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1772P)²+343.8222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4275
_refine_ls_wR_factor_ref         0.4706
_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
2. Restrained distances
 N11-C71
 1.45 with sigma of 0.02
 N12-C76
 1.45 with sigma of 0.02
 N7-C84
 1.45 with sigma of 0.03
 N7-C84 \\sim N8-C49 \\sim N9-C56 \\sim N10-C63 \\sim N11-C70 \\sim N12-C77
 with sigma of 0.02
 Pd1-Cl1 \\sim Pd1-Cl2 \\sim Pd2-Cl3 \\sim Pd2-Cl4 \\sim Pd3-Cl5 \\sim Pd3-Cl6
\\sim Pd4-Cl7 \\sim Pd4-Cl8
 \\sim Pd5-Cl9 \\sim Pd5-Cl10 \\sim Pd6-Cl11 \\sim Pd6-Cl12
 with sigma of 0.02
 Pd1-Br1 \\sim Pd1-Br2 \\sim Pd2-Br3 \\sim Pd2-Br4 \\sim Pd3-Br5 \\sim Pd3-Br6
\\sim Pd4-Br7 \\sim Pd4-Br8
 \\sim Pd5-Br9 \\sim Pd5-Br10 \\sim Pd6-Br11 \\sim Pd6-Br12
 with sigma of 0.02
3. Rigid bond restraints
 Pd1, Cl1, Cl2, N1, N2, C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C8, C9, C10, C11, C12, C13, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21, C22, C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C35, C36, C37, C38, C39, C40, C41, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Pd4, Cl7, Cl8, N7, N8, C43, C44, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C49, C50, C51, C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Pd5, Cl9, Cl10, N9, N10, C57, C58, C59, C60, C61, C62
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C63, C64, C65, C66, C67, C68, C69, C70, N10, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Pd6, Cl11, Cl12, N11, N12, C71, C72, C73, C74, C75, C76, C77, C78, C79, C80,
 C81, C82, C83, C84
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Pd2, Cl3, Cl4, N3, N4, C15, C16, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Pd3, Cl5, Cl6, N5, N6, C29, C30, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Pd5, Br10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Pd1 \\sim Cl1 \\sim Cl2 \\sim N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3 \\sim C4
\\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Pd4 \\sim Cl7 \\sim Cl8 \\sim N7 \\sim N8 \\sim C43 \\sim C44 \\sim C45 \\sim
C46 \\sim C47 \\sim C48: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Pd5 \\sim Cl9 \\sim Cl10 \\sim N9 \\sim N10 \\sim C57 \\sim C58 \\sim C59 \\sim
C60 \\sim C61 \\sim C62: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim
N10 \\sim N11: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Pd6 \\sim Cl11 \\sim Cl12 \\sim N11 \\sim N12 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Pd2 \\sim Cl3 \\sim Cl4 \\sim N3 \\sim N4 \\sim C15 \\sim C16 \\sim C17 \\sim
C18 \\sim C19 \\sim C20: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Pd3 \\sim Cl5 \\sim Cl6 \\sim N5 \\sim N6 \\sim C29 \\sim C30 \\sim C31 \\sim
C32 \\sim C33 \\sim C34: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Br9 \\sim Cl9 \\sim Pd5: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(Br9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N10, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Br9, Cl9, Pd5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Br10, Pd5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O2)=1-FVAR(1)
 Sof(O1)=FVAR(1)
 Sof(Br1)=1-FVAR(2)
 Sof(Cl1)=FVAR(2)
 Sof(Br2)=1-FVAR(3)
 Sof(Cl2)=FVAR(3)
 Sof(Br3)=1-FVAR(4)
 Sof(Cl3)=FVAR(4)
 Sof(Br4)=1-FVAR(5)
 Sof(Cl4)=FVAR(5)
 Sof(Br6)=1-FVAR(6)
 Sof(Cl6)=FVAR(6)
 Sof(Br5)=1-FVAR(7)
 Sof(Cl5)=FVAR(7)
 Sof(Br7)=1-FVAR(8)
 Sof(Cl7)=FVAR(8)
 Sof(Br8)=1-FVAR(9)
 Sof(Cl8)=FVAR(9)
 Sof(Br9)=1-FVAR(10)
 Sof(Cl9)=FVAR(10)
 Sof(Br10)=1-FVAR(11)
 Sof(Cl10)=FVAR(11)
 Sof(Br11)=1-FVAR(12)
 Sof(Cl11)=FVAR(12)
 Sof(Br12)=1-FVAR(13)
 Sof(Cl12)=FVAR(13)
7.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3A), N4(H4A), N5(H5A), N6(H6), N7(H7), N8(H8), N9(H9A),
 N10(H10A), N11(H11), N12(H12A)
7.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C35(H35A,H35B),
 C42(H42A,H42B), C49(H49A,H49B), C56(H56A,H56B), C63(H63A,H63B), C70(H70A,H70B),
  C77(H77A,H77B), C84(H84A,H84B)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C26(H26), C27(H27),
  C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38), C40(H40),
 C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C51(H51), C52(H52), C54(H54),
  C55(H55), C58(H58), C59(H59), C60(H60), C61(H61), C65(H65), C66(H66),
 C68(H68), C69(H69), C72(H72), C73(H73), C74(H74), C75(H75), C79(H79), C80(H80),
  C82(H82), C83(H83)
7.d Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C8(C9,C10,C11,C12,C13), C15(C16,C17,C18,C19,C20), C22(C23,
 C24,C25,C26,C27), C29(C30,C31,C32,C33,C34), C36(C37,C38,C39,C40,C41), C43(C44,
 C45,C46,C47,C48), C50(C51,C52,C53,C54,C55), C57(C58,C59,C60,C61,C62), C64(C65,
 C66,C67,C68,C69), C71(C72,C73,C74,C75,C76), C78(C79,C80,C81,C82,C83)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.02244(10) 0.48959(5) 0.82493(15) 0.1049(8) Uani 1 1 d D U . . .
Cl1 Cl 1.1138(17) 0.5016(8) 0.739(3) 0.23(3) Uani 0.50(2) 1 d D U P A 1
Cl2 Cl 0.9928(7) 0.5276(3) 0.8876(14) 0.092(5) Uani 0.61(2) 1 d D U P A 1
N1 N 1.0406(12) 0.4554(5) 0.7685(18) 0.122(6) Uani 1 1 d . U . . .
H1 H 1.088251 0.451963 0.782916 0.147 Uiso 1 1 calc R . . . .
N2 N 0.9426(10) 0.4724(4) 0.8831(13) 0.096(4) Uani 1 1 d . U . . .
H2 H 0.943205 0.477201 0.950491 0.115 Uiso 1 1 calc R . . . .
C1 C 1.0058(10) 0.4372(4) 0.8182(14) 0.133(7) Uani 1 1 d . U . . .
C2 C 1.0174(10) 0.4117(4) 0.8107(15) 0.141(8) Uani 1 1 d G U . . .
H2A H 1.049315 0.405684 0.768027 0.169 Uiso 1 1 calc R . . . .
C3 C 0.9824(12) 0.3950(3) 0.8657(18) 0.153(10) Uani 1 1 d G U . . .
H3 H 0.990335 0.377580 0.860633 0.183 Uiso 1 1 calc R . . . .
C4 C 0.9357(10) 0.4038(4) 0.9282(16) 0.143(9) Uani 1 1 d G U . . .
H4 H 0.911743 0.392429 0.965841 0.172 Uiso 1 1 calc R . . . .
C5 C 0.9240(9) 0.4294(4) 0.9357(13) 0.124(8) Uani 1 1 d G U . . .
H5 H 0.892131 0.435382 0.978444 0.148 Uiso 1 1 calc R . . . .
C6 C 0.9591(10) 0.4460(3) 0.8807(15) 0.102(5) Uani 1 1 d G U . . .
C7 C 0.8800(11) 0.4812(5) 0.8457(15) 0.084(6) Uani 1 1 d . U . . .
H7A H 0.877479 0.476915 0.778594 0.100 Uiso 1 1 calc R . . . .
H7B H 0.878871 0.499665 0.850757 0.100 Uiso 1 1 calc R . . . .
C8 C 0.8181(6) 0.4704(3) 0.8947(9) 0.081(5) Uani 1 1 d . U . . .
C9 C 0.7835(7) 0.4496(3) 0.8633(7) 0.082(5) Uani 1 1 d G U . . .
H9 H 0.796198 0.441517 0.807222 0.098 Uiso 1 1 calc R . . . .
C10 C 0.7302(7) 0.4406(2) 0.9138(8) 0.073(5) Uani 1 1 d G U . . .
H10 H 0.706545 0.426359 0.892351 0.088 Uiso 1 1 calc R . . . .
C11 C 0.7116(6) 0.4524(2) 0.9959(8) 0.065(4) Uani 1 1 d G U . . .
C12 C 0.7463(7) 0.4733(2) 1.0273(7) 0.074(5) Uani 1 1 d G U . . .
H12 H 0.733554 0.481351 1.083379 0.088 Uiso 1 1 calc R . . . .
C13 C 0.7995(7) 0.4823(2) 0.9768(9) 0.082(6) Uani 1 1 d G U . . .
H13 H 0.823208 0.496509 0.998250 0.099 Uiso 1 1 calc R . . . .
C14 C 0.6539(10) 0.4424(4) 1.0502(12) 0.065(5) Uani 1 1 d . U . . .
H14A H 0.653744 0.423917 1.045542 0.077 Uiso 1 1 calc R . . . .
H14B H 0.660001 0.446776 1.116863 0.077 Uiso 1 1 calc R . . . .
Pd2 Pd 0.58032(8) 0.49090(3) 1.00677(8) 0.0555(4) Uani 1 1 d D U . . .
Cl3 Cl 0.5770(6) 0.4952(2) 1.1672(3) 0.073(3) Uani 0.949(14) 1 d D U P B 1
Cl4 Cl 0.5747(5) 0.53382(12) 0.9853(6) 0.055(3) Uani 0.80(2) 1 d D U P B 1
N3 N 0.5897(8) 0.4518(3) 1.0185(9) 0.058(4) Uani 1 1 d . U . . .
H3A H 0.557072 0.446474 1.066516 0.070 Uiso 1 1 calc R . . . .
N4 N 0.5708(8) 0.4851(3) 0.8663(8) 0.057(4) Uani 1 1 d . U . . .
H4A H 0.533551 0.495782 0.842716 0.069 Uiso 1 1 calc R . . . .
C15 C 0.5649(7) 0.4422(2) 0.9292(6) 0.068(5) Uani 1 1 d . U . . .
C16 C 0.5515(7) 0.4169(2) 0.9183(7) 0.076(5) Uani 1 1 d G U . . .
H16 H 0.561119 0.405557 0.967663 0.091 Uiso 1 1 calc R . . . .
C17 C 0.5242(8) 0.40814(17) 0.8352(9) 0.085(6) Uani 1 1 d G U . . .
H17 H 0.515034 0.390838 0.827758 0.102 Uiso 1 1 calc R . . . .
C18 C 0.5102(7) 0.4247(2) 0.7630(7) 0.077(5) Uani 1 1 d G U . . .
H18 H 0.491446 0.418735 0.706211 0.092 Uiso 1 1 calc R . . . .
C19 C 0.5235(7) 0.4500(2) 0.7739(6) 0.065(5) Uani 1 1 d G U . . .
H19 H 0.513940 0.461351 0.724569 0.078 Uiso 1 1 calc R . . . .
C20 C 0.5509(7) 0.45877(17) 0.8570(7) 0.059(4) Uani 1 1 d G U . . .
C21 C 0.6335(9) 0.4927(4) 0.8145(10) 0.055(4) Uani 1 1 d . U . . .
H21A H 0.646421 0.509829 0.832886 0.067 Uiso 1 1 calc R . . . .
H21B H 0.669998 0.481248 0.832201 0.067 Uiso 1 1 calc R . . . .
C22 C 0.6228(6) 0.4917(2) 0.7109(5) 0.057(4) Uani 1 1 d . U . . .
C23 C 0.6413(6) 0.47096(19) 0.6587(7) 0.063(4) Uani 1 1 d G U . . .
H23 H 0.661689 0.457063 0.688507 0.075 Uiso 1 1 calc R . . . .
C24 C 0.6299(7) 0.4706(2) 0.5629(6) 0.076(5) Uani 1 1 d G U . . .
H24 H 0.642548 0.456418 0.527245 0.091 Uiso 1 1 calc R . . . .
C25 C 0.6001(7) 0.4909(2) 0.5193(5) 0.064(4) Uani 1 1 d G U . . .
C26 C 0.5816(6) 0.5116(2) 0.5714(7) 0.066(4) Uani 1 1 d G U . . .
H26 H 0.561173 0.525500 0.541626 0.080 Uiso 1 1 calc R . . . .
C27 C 0.5929(6) 0.51199(19) 0.6672(6) 0.059(4) Uani 1 1 d G U . . .
H27 H 0.580314 0.526145 0.702890 0.071 Uiso 1 1 calc R . . . .
C28 C 0.5883(11) 0.4909(5) 0.4156(11) 0.076(6) Uani 1 1 d . U . . .
H28A H 0.556881 0.504446 0.399050 0.091 Uiso 1 1 calc R . . . .
H28B H 0.568213 0.474822 0.396511 0.091 Uiso 1 1 calc R . . . .
Pd3 Pd 0.71149(9) 0.52414(4) 0.39826(10) 0.0776(6) Uani 1 1 d D U . . .
Cl5 Cl 0.7830(15) 0.5575(5) 0.427(2) 0.101(8) Uani 0.585(18) 1 d D U P C 1
Cl6 Cl 0.6301(8) 0.5530(4) 0.3658(12) 0.103(5) Uani 0.910(18) 1 d D U P C 1
N5 N 0.7791(10) 0.4970(4) 0.4327(10) 0.084(3) Uani 1 1 d . U . . .
H5A H 0.822509 0.501651 0.404915 0.100 Uiso 1 1 calc R . . . .
N6 N 0.6538(9) 0.4949(3) 0.3625(9) 0.075(3) Uani 1 1 d . U . . .
H6 H 0.639611 0.498462 0.296861 0.090 Uiso 1 1 calc R . . . .
C29 C 0.6905(8) 0.4724(3) 0.3562(9) 0.081(3) Uani 1 1 d . U . . .
C30 C 0.6661(6) 0.4503(3) 0.3190(9) 0.090(4) Uani 1 1 d G U . . .
H30 H 0.621452 0.449323 0.297965 0.108 Uiso 1 1 calc R . . . .
C31 C 0.7069(9) 0.4295(2) 0.3125(10) 0.099(4) Uani 1 1 d G U . . .
H31 H 0.690183 0.414296 0.287061 0.119 Uiso 1 1 calc R . . . .
C32 C 0.7722(8) 0.4308(3) 0.3432(11) 0.107(4) Uani 1 1 d G U . . .
H32 H 0.800058 0.416597 0.338782 0.129 Uiso 1 1 calc R . . . .
C33 C 0.7966(6) 0.4530(3) 0.3804(10) 0.100(4) Uani 1 1 d G U . . .
H33 H 0.841203 0.453925 0.401407 0.120 Uiso 1 1 calc R . . . .
C34 C 0.7558(8) 0.4738(3) 0.3869(9) 0.084(3) Uani 1 1 d G U . . .
C35 C 0.7873(12) 0.4965(5) 0.5375(13) 0.091(6) Uani 1 1 d . U . . .
H35A H 0.749614 0.487280 0.564554 0.110 Uiso 1 1 calc R . . . .
H35B H 0.785199 0.513907 0.560990 0.110 Uiso 1 1 calc R . . . .
C36 C 0.8511(7) 0.4847(4) 0.5721(11) 0.092(5) Uani 1 1 d . U . . .
C37 C 0.8542(9) 0.4597(3) 0.5973(12) 0.105(6) Uani 1 1 d G U . . .
H37 H 0.815604 0.449580 0.594388 0.126 Uiso 1 1 calc R . . . .
C38 C 0.9139(11) 0.4493(3) 0.6269(13) 0.121(7) Uani 1 1 d G U . . .
H38 H 0.916043 0.432215 0.644200 0.145 Uiso 1 1 calc R . . . .
C39 C 0.9704(8) 0.4641(4) 0.6312(12) 0.116(7) Uani 1 1 d G U . . .
C40 C 0.9673(7) 0.4891(4) 0.6060(12) 0.108(7) Uani 1 1 d G U . . .
H40 H 1.005923 0.499193 0.608907 0.130 Uiso 1 1 calc R . . . .
C41 C 0.9076(9) 0.4994(3) 0.5764(11) 0.100(6) Uani 1 1 d G U . . .
H41 H 0.905484 0.516558 0.559095 0.120 Uiso 1 1 calc R . . . .
C42 C 1.0349(16) 0.4528(8) 0.669(2) 0.145(10) Uani 1 1 d . U . . .
H42A H 1.036688 0.434897 0.651684 0.174 Uiso 1 1 calc R . . . .
H42B H 1.072736 0.461289 0.638685 0.174 Uiso 1 1 calc R . . . .
Pd4 Pd 0.55714(12) 0.57637(4) 0.71127(10) 0.0943(7) Uani 1 1 d D U . . .
Cl7 Cl 0.4705(14) 0.5803(9) 0.8152(18) 0.079(5) Uani 0.534(18) 1 d D U P D 1
Cl8 Cl 0.4941(18) 0.5761(9) 0.5751(17) 0.128(11) Uani 0.60(2) 1 d D U P D 1
N7 N 0.6189(10) 0.5772(3) 0.8285(11) 0.082(4) Uani 1 1 d D U . . .
H7 H 0.599379 0.565855 0.876233 0.099 Uiso 1 1 calc R . . . .
N8 N 0.6444(12) 0.5726(3) 0.6400(11) 0.095(4) Uani 1 1 d D U . . .
H8 H 0.638999 0.557590 0.599167 0.114 Uiso 1 1 calc R . . . .
C43 C 0.6809(7) 0.5669(3) 0.8022(10) 0.085(4) Uani 1 1 d . U . . .
C44 C 0.7244(9) 0.5580(3) 0.8702(8) 0.091(5) Uani 1 1 d G U . . .
H44 H 0.712222 0.558363 0.934019 0.109 Uiso 1 1 calc R . . . .
C45 C 0.7856(8) 0.5486(3) 0.8446(11) 0.109(6) Uani 1 1 d G U . . .
H45 H 0.815342 0.542491 0.891057 0.131 Uiso 1 1 calc R . . . .
C46 C 0.8034(7) 0.5481(3) 0.7512(13) 0.120(7) Uani 1 1 d G U . . .
H46 H 0.845311 0.541621 0.733759 0.144 Uiso 1 1 calc R . . . .
C47 C 0.7600(9) 0.5570(3) 0.6833(9) 0.111(6) Uani 1 1 d G U . . .
H47 H 0.772161 0.556623 0.619420 0.133 Uiso 1 1 calc R . . . .
C48 C 0.6987(8) 0.5664(3) 0.7088(9) 0.100(5) Uani 1 1 d G U . . .
C49 C 0.6601(18) 0.5941(5) 0.5757(16) 0.130(9) Uani 1 1 d D U . . .
H49A H 0.628601 0.594203 0.522491 0.156 Uiso 1 1 calc R . . . .
H49B H 0.705235 0.592019 0.550654 0.156 Uiso 1 1 calc R . . . .
C50 C 0.6558(12) 0.6192(3) 0.6282(11) 0.118(7) Uani 1 1 d . U . . .
C51 C 0.5949(10) 0.6312(4) 0.6251(11) 0.125(7) Uani 1 1 d G U . . .
H51 H 0.558877 0.623887 0.592145 0.150 Uiso 1 1 calc R . . . .
C52 C 0.5868(9) 0.6540(4) 0.6702(13) 0.127(7) Uani 1 1 d G U . . .
H52 H 0.545206 0.662234 0.668019 0.153 Uiso 1 1 calc R . . . .
C53 C 0.6395(12) 0.6647(3) 0.7184(12) 0.122(7) Uani 1 1 d G U . . .
C54 C 0.7004(10) 0.6527(4) 0.7215(12) 0.118(7) Uani 1 1 d G U . . .
H54 H 0.736421 0.660025 0.754489 0.142 Uiso 1 1 calc R . . . .
C55 C 0.7085(9) 0.6299(4) 0.6765(13) 0.118(7) Uani 1 1 d G U . . .
H55 H 0.750094 0.621678 0.678616 0.141 Uiso 1 1 calc R . . . .
C56 C 0.6321(17) 0.6912(5) 0.761(2) 0.128(9) Uani 1 1 d D U . . .
H56A H 0.586974 0.692895 0.786432 0.153 Uiso 1 1 calc R . . . .
H56B H 0.663671 0.692883 0.813946 0.153 Uiso 1 1 calc R . . . .
Pd5 Pd 0.6332(2) 0.74522(6) 0.7588(3) 0.1785(16) Uani 1 1 d D U . . .
Cl9 Cl 0.6391(13) 0.78447(19) 0.8287(13) 0.201(10) Uani 0.883(18) 1 d D U P E 1
Cl10 Cl 0.5193(7) 0.7445(7) 0.767(2) 0.224(13) Uani 0.68(3) 1 d D U P E 1
N9 N 0.6439(19) 0.7125(5) 0.693(2) 0.180(7) Uani 1 1 d D U . . .
H9A H 0.607677 0.711516 0.645676 0.216 Uiso 1 1 calc R . . . .
N10 N 0.7228(18) 0.7430(5) 0.743(2) 0.180(6) Uani 1 1 d D U . . .
H10A H 0.731841 0.759283 0.711538 0.216 Uiso 1 1 calc R . . . .
C57 C 0.7025(14) 0.7111(5) 0.645(2) 0.188(9) Uani 1 1 d . U . . .
C58 C 0.7127(15) 0.6964(4) 0.567(2) 0.197(11) Uani 1 1 d G U . . .
H58 H 0.677947 0.686250 0.542994 0.237 Uiso 1 1 calc R . . . .
C59 C 0.7738(18) 0.6965(5) 0.5232(17) 0.216(13) Uani 1 1 d G U . . .
H59 H 0.780817 0.686451 0.469633 0.259 Uiso 1 1 calc R . . . .
C60 C 0.8247(13) 0.7114(5) 0.558(2) 0.220(13) Uani 1 1 d G U . . .
H60 H 0.866484 0.711462 0.528298 0.264 Uiso 1 1 calc R . . . .
C61 C 0.8145(15) 0.7261(5) 0.637(2) 0.218(12) Uani 1 1 d G U . . .
H61 H 0.849282 0.736272 0.660325 0.262 Uiso 1 1 calc R . . . .
C62 C 0.7534(18) 0.7260(5) 0.6801(16) 0.194(9) Uani 1 1 d G U . . .
C63 C 0.7669(19) 0.7453(6) 0.827(3) 0.169(9) Uani 1 1 d D U . . .
H63A H 0.763780 0.762424 0.852659 0.203 Uiso 1 1 calc R . . . .
H63B H 0.813291 0.742346 0.808671 0.203 Uiso 1 1 calc R . . . .
C64 C 0.7456(12) 0.7245(3) 0.9104(16) 0.143(8) Uani 1 1 d . U . . .
C65 C 0.6960(12) 0.7310(3) 0.9724(17) 0.142(9) Uani 1 1 d G U . . .
H65 H 0.680216 0.747694 0.974296 0.171 Uiso 1 1 calc R . . . .
C66 C 0.6696(11) 0.7131(4) 1.0315(15) 0.137(9) Uani 1 1 d G U . . .
H66 H 0.635703 0.717522 1.073821 0.164 Uiso 1 1 calc R . . . .
C67 C 0.6927(12) 0.6886(3) 1.0287(15) 0.131(7) Uani 1 1 d G U . . .
C68 C 0.7423(11) 0.6821(3) 0.9667(17) 0.141(9) Uani 1 1 d G U . . .
H68 H 0.758157 0.665405 0.964795 0.169 Uiso 1 1 calc R . . . .
C69 C 0.7688(11) 0.7000(4) 0.9076(16) 0.140(9) Uani 1 1 d G U . . .
H69 H 0.802671 0.695577 0.865268 0.168 Uiso 1 1 calc R . . . .
C70 C 0.6655(17) 0.6694(5) 1.1113(19) 0.130(8) Uani 1 1 d D U . . .
H70A H 0.617628 0.672820 1.117764 0.156 Uiso 1 1 calc R . . . .
H70B H 0.669202 0.652274 1.085841 0.156 Uiso 1 1 calc R . . . .
Pd6 Pd 0.78196(14) 0.66410(4) 1.21602(19) 0.1168(9) Uani 1 1 d D U . . .
Cl11 Cl 0.8876(10) 0.6476(6) 1.224(4) 0.135(10) Uani 0.56(2) 1 d D U P F 1
Cl12 Cl 0.8108(17) 0.7036(3) 1.163(2) 0.141(12) Uani 0.68(2) 1 d D U P F 1
N11 N 0.6943(11) 0.6684(3) 1.2113(15) 0.113(4) Uani 1 1 d D U . . .
H11 H 0.687852 0.685782 1.235517 0.136 Uiso 1 1 calc R . . . .
N12 N 0.7489(10) 0.6322(3) 1.2690(14) 0.112(4) Uani 1 1 d D U . . .
H12A H 0.773809 0.630389 1.329270 0.135 Uiso 1 1 calc R . . . .
C71 C 0.6470(10) 0.6547(3) 1.2565(11) 0.108(5) Uani 1 1 d D U . . .
C72 C 0.5802(10) 0.6582(3) 1.2736(12) 0.119(6) Uani 1 1 d G U . . .
H72 H 0.557457 0.671908 1.245863 0.143 Uiso 1 1 calc R . . . .
C73 C 0.5466(8) 0.6418(4) 1.3314(13) 0.133(8) Uani 1 1 d G U . . .
H73 H 0.500913 0.644221 1.343126 0.159 Uiso 1 1 calc R . . . .
C74 C 0.5799(11) 0.6218(3) 1.3720(10) 0.123(7) Uani 1 1 d G U . . .
H74 H 0.556912 0.610523 1.411494 0.147 Uiso 1 1 calc R . . . .
C75 C 0.6467(11) 0.6182(3) 1.3548(10) 0.115(7) Uani 1 1 d G U . . .
H75 H 0.669456 0.604512 1.382600 0.138 Uiso 1 1 calc R . . . .
C76 C 0.6803(8) 0.6346(4) 1.2971(12) 0.118(6) Uani 1 1 d DG U . . .
C77 C 0.7621(16) 0.6082(4) 1.2184(15) 0.106(6) Uani 1 1 d D U . . .
H77A H 0.749611 0.593886 1.258542 0.128 Uiso 1 1 calc R . . . .
H77B H 0.809933 0.606803 1.205243 0.128 Uiso 1 1 calc R . . . .
C78 C 0.7234(8) 0.6070(3) 1.1278(7) 0.091(5) Uani 1 1 d . U . . .
C79 C 0.6591(8) 0.5978(3) 1.1246(7) 0.092(6) Uani 1 1 d G U . . .
H79 H 0.638402 0.592309 1.180172 0.111 Uiso 1 1 calc R . . . .
C80 C 0.6251(7) 0.5967(3) 1.0400(9) 0.090(6) Uani 1 1 d G U . . .
H80 H 0.581125 0.590411 1.037755 0.108 Uiso 1 1 calc R . . . .
C81 C 0.6553(8) 0.6047(3) 0.9586(7) 0.090(6) Uani 1 1 d G U . . .
C82 C 0.7196(8) 0.6139(3) 0.9618(8) 0.089(6) Uani 1 1 d G U . . .
H82 H 0.740251 0.619358 0.906188 0.107 Uiso 1 1 calc R . . . .
C83 C 0.7536(7) 0.6150(3) 1.0464(10) 0.094(6) Uani 1 1 d G U . . .
H83 H 0.797530 0.621255 1.048604 0.112 Uiso 1 1 calc R . . . .
C84 C 0.6184(13) 0.6032(3) 0.8681(13) 0.084(6) Uani 1 1 d D U . . .
H84A H 0.638609 0.614866 0.822813 0.100 Uiso 1 1 calc R . . . .
H84B H 0.572085 0.608571 0.877759 0.100 Uiso 1 1 calc R . . . .
O1 O 0.7115(14) 0.5323(5) 0.1496(19) 0.073(11) Uiso 0.49(3) 1 d . . P . .
O2 O 0.825(2) 0.5511(8) 0.116(3) 0.126(16) Uiso 0.51(3) 1 d . . P . .
O3 O 0.814(3) 0.6243(8) 1.461(2) 0.29(2) Uani 1 1 d . . . . .
Br1 Br 1.1175(3) 0.5092(2) 0.7561(6) 0.097(4) Uani 0.50(2) 1 d D . P A 2
Br2 Br 0.9925(11) 0.5280(2) 0.9034(12) 0.151(8) Uani 0.39(2) 1 d D . P A 2
Br3 Br 0.584(3) 0.4883(11) 1.1755(11) 0.035(16) Uiso 0.051(14) 1 d D . P B 2
Br4 Br 0.580(2) 0.5354(3) 0.978(2) 0.192(19) Uani 0.20(2) 1 d D . P B 2
Br5 Br 0.7947(7) 0.5559(3) 0.4290(15) 0.088(5) Uani 0.415(18) 1 d D . P C 2
Br6 Br 0.619(3) 0.5507(13) 0.358(5) 0.10(3) Uani 0.090(18) 1 d D . P C 2
Br7 Br 0.4574(7) 0.5839(5) 0.7985(10) 0.096(5) Uani 0.466(18) 1 d D . P D 2
Br8 Br 0.4967(15) 0.5728(5) 0.5654(12) 0.137(8) Uani 0.40(2) 1 d D . P D 2
Br9 Br 0.621(2) 0.7845(5) 0.840(2) 0.089(12) Uani 0.117(18) 1 d D U P E 2
Br10 Br 0.5148(7) 0.7387(5) 0.763(3) 0.199(12) Uani 0.32(3) 1 d D U P E 2
Br11 Br 0.8968(6) 0.6535(4) 1.245(2) 0.140(7) Uani 0.44(2) 1 d D . P F 2
Br12 Br 0.8242(12) 0.7058(2) 1.188(2) 0.107(8) Uani 0.32(2) 1 d D . P F 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
Pd1 Cl1 2.318(15) . ?
Pd1 Cl2 2.304(13) . ?
Pd1 N1 2.04(3) . ?
Pd1 N2 2.044(19) . ?
Pd1 Br1 2.409(6) . ?
Pd1 Br2 2.422(12) . ?
N1 H1 1.0000 . ?
N1 C1 1.40(3) . ?
N1 C42 1.44(4) . ?
N2 H2 1.0000 . ?
N2 C6 1.45(3) . ?
N2 C7 1.45(3) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2A 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.55(2) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 C14 1.51(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 N3 1.46(2) . ?
Pd2 Cl3 2.312(5) . ?
Pd2 Cl4 2.320(6) . ?
Pd2 N3 2.108(15) . ?
Pd2 N4 2.044(12) . ?
Pd2 Br3 2.422(16) . ?
Pd2 Br4 2.417(15) . ?
N3 H3A 1.0000 . ?
N3 C15 1.463(15) . ?
N4 H4A 1.0000 . ?
N4 C20 1.473(16) . ?
N4 C21 1.53(2) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.499(16) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C25 C28 1.503(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 N6 1.55(2) . ?
Pd3 Cl5 2.331(14) . ?
Pd3 Cl6 2.301(11) . ?
Pd3 N5 2.05(2) . ?
Pd3 N6 2.018(16) . ?
Pd3 Br5 2.427(9) . ?
Pd3 Br6 2.419(16) . ?
N5 H5A 1.0000 . ?
N5 C34 1.48(2) . ?
N5 C35 1.51(2) . ?
N6 H6 1.0000 . ?
N6 C29 1.41(2) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.52(3) . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C39 C42 1.53(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
Pd4 Cl7 2.320(15) . ?
Pd4 Cl8 2.322(15) . ?
Pd4 N7 2.085(19) . ?
Pd4 N8 2.06(2) . ?
Pd4 Br7 2.417(9) . ?
Pd4 Br8 2.420(11) . ?
N7 H7 1.0000 . ?
N7 C43 1.42(2) . ?
N7 C84 1.504(15) . ?
N8 H8 1.0000 . ?
N8 C48 1.51(3) . ?
N8 C49 1.510(17) . ?
C43 C44 1.3900 . ?
C43 C48 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 . ?
C47 C48 1.3900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.54(3) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C53 C56 1.55(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 N9 1.513(18) . ?
Pd5 Cl9 2.330(11) . ?
Pd5 Cl10 2.309(15) . ?
Pd5 N9 2.00(3) . ?
Pd5 N10 1.83(3) . ?
Pd5 Br9 2.420(15) . ?
Pd5 Br10 2.420(14) . ?
N9 H9A 1.0000 . ?
N9 C57 1.38(3) . ?
N10 H10A 1.0000 . ?
N10 C62 1.43(3) . ?
N10 C63 1.496(19) . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.69(4) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C67 C70 1.67(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 N11 1.543(18) . ?
Pd6 Cl11 2.315(15) . ?
Pd6 Cl12 2.318(14) . ?
Pd6 N11 1.79(2) . ?
Pd6 N12 1.99(2) . ?
Pd6 Br11 2.424(12) . ?
Pd6 Br12 2.427(12) . ?
N11 H11 1.0000 . ?
N11 C71 1.374(15) . ?
N12 H12A 1.0000 . ?
N12 C76 1.455(17) . ?
N12 C77 1.501(17) . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.51(3) . ?
C78 C79 1.3900 . ?
C78 C83 1.3900 . ?
C79 H79 0.9500 . ?
C79 C80 1.3900 . ?
C80 H80 0.9500 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C81 C84 1.49(2) . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C83 H83 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Pd1 Cl1 100.0(11) . . ?
N1 Pd1 Cl1 83.8(13) . . ?
N1 Pd1 Cl2 175.3(8) . . ?
N1 Pd1 N2 84.4(10) . . ?
N1 Pd1 Br1 94.6(8) . . ?
N1 Pd1 Br2 173.7(8) . . ?
N2 Pd1 Cl1 167.8(13) . . ?
N2 Pd1 Cl2 91.7(8) . . ?
N2 Pd1 Br1 178.9(7) . . ?
N2 Pd1 Br2 89.5(8) . . ?
Br1 Pd1 Br2 91.5(5) . . ?
Pd1 N1 H1 104.9 . . ?
C1 N1 Pd1 109.1(18) . . ?
C1 N1 H1 104.9 . . ?
C1 N1 C42 114(3) . . ?
C42 N1 Pd1 118(2) . . ?
C42 N1 H1 104.9 . . ?
Pd1 N2 H2 105.9 . . ?
C6 N2 Pd1 104.3(15) . . ?
C6 N2 H2 105.9 . . ?
C6 N2 C7 120.6(19) . . ?
C7 N2 Pd1 113.1(14) . . ?
C7 N2 H2 105.9 . . ?
C2 C1 N1 124(2) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 N1 116(2) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 N2 120.2(17) . . ?
C5 C6 N2 119.6(17) . . ?
C5 C6 C1 120.0 . . ?
N2 C7 H7A 108.6 . . ?
N2 C7 H7B 108.6 . . ?
N2 C7 C8 114.6(18) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C9 C8 C7 123.9(13) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 C7 116.0(12) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C14 119.4(11) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C14 120.6(11) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C14 H14A 108.8 . . ?
C11 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N3 C14 C11 113.9(14) . . ?
N3 C14 H14A 108.8 . . ?
N3 C14 H14B 108.8 . . ?
Cl3 Pd2 Cl4 91.8(4) . . ?
N3 Pd2 Cl3 91.3(5) . . ?
N3 Pd2 Cl4 176.1(5) . . ?
N3 Pd2 Br3 82.0(14) . . ?
N3 Pd2 Br4 172.6(9) . . ?
N4 Pd2 Cl3 172.3(5) . . ?
N4 Pd2 Cl4 90.8(5) . . ?
N4 Pd2 N3 86.4(6) . . ?
N4 Pd2 Br3 167.5(15) . . ?
N4 Pd2 Br4 88.9(9) . . ?
Br4 Pd2 Br3 103.1(16) . . ?
C14 N3 Pd2 116.6(12) . . ?
C14 N3 H3A 106.1 . . ?
C14 N3 C15 116.6(14) . . ?
Pd2 N3 H3A 106.1 . . ?
C15 N3 Pd2 104.4(9) . . ?
C15 N3 H3A 106.1 . . ?
Pd2 N4 H4A 108.1 . . ?
C20 N4 Pd2 104.9(8) . . ?
C20 N4 H4A 108.1 . . ?
C20 N4 C21 115.8(14) . . ?
C21 N4 Pd2 111.5(10) . . ?
C21 N4 H4A 108.1 . . ?
C16 C15 N3 120.4(9) . . ?
C16 C15 C20 120.0 . . ?
C20 C15 N3 119.5(9) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 N4 119.4(9) . . ?
C19 C20 N4 120.4(8) . . ?
C19 C20 C15 120.0 . . ?
N4 C21 H21A 109.4 . . ?
N4 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 N4 111.0(13) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C23 C22 C21 121.6(11) . . ?
C23 C22 C27 120.0 . . ?
C27 C22 C21 118.4(11) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 C28 120.7(12) . . ?
C26 C25 C28 119.3(12) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 N6 110.9(15) . . ?
H28A C28 H28B 108.0 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
Cl6 Pd3 Cl5 88.0(12) . . ?
N5 Pd3 Cl5 95.1(11) . . ?
N5 Pd3 Cl6 175.8(7) . . ?
N5 Pd3 Br5 89.6(7) . . ?
N5 Pd3 Br6 171(2) . . ?
N6 Pd3 Cl5 174.9(9) . . ?
N6 Pd3 Cl6 93.3(8) . . ?
N6 Pd3 N5 83.9(8) . . ?
N6 Pd3 Br5 171.0(6) . . ?
N6 Pd3 Br6 87(2) . . ?
Br6 Pd3 Br5 100(2) . . ?
Pd3 N5 H5A 108.2 . . ?
C34 N5 Pd3 106.1(12) . . ?
C34 N5 H5A 108.2 . . ?
C34 N5 C35 117.5(17) . . ?
C35 N5 Pd3 108.5(15) . . ?
C35 N5 H5A 108.2 . . ?
C28 N6 Pd3 118.5(12) . . ?
C28 N6 H6 104.4 . . ?
Pd3 N6 H6 104.4 . . ?
C29 N6 C28 111.6(16) . . ?
C29 N6 Pd3 111.9(12) . . ?
C29 N6 H6 104.4 . . ?
C30 C29 N6 124.3(13) . . ?
C30 C29 C34 120.0 . . ?
C34 C29 N6 115.6(13) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 N5 118.9(14) . . ?
C33 C34 N5 120.9(14) . . ?
C33 C34 C29 120.0 . . ?
N5 C35 H35A 108.6 . . ?
N5 C35 H35B 108.6 . . ?
N5 C35 C36 114.6(18) . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C37 C36 C35 121.6(16) . . ?
C37 C36 C41 120.0 . . ?
C41 C36 C35 118.4(16) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 C42 119(2) . . ?
C40 C39 C42 121(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 H41 120.0 . . ?
N1 C42 C39 112(2) . . ?
N1 C42 H42A 109.3 . . ?
N1 C42 H42B 109.3 . . ?
C39 C42 H42A 109.3 . . ?
C39 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
Cl7 Pd4 Cl8 97.4(14) . . ?
N7 Pd4 Cl7 86.1(10) . . ?
N7 Pd4 Cl8 176.4(11) . . ?
N7 Pd4 Br7 94.4(6) . . ?
N7 Pd4 Br8 172.8(10) . . ?
N8 Pd4 Cl7 169.8(10) . . ?
N8 Pd4 Cl8 92.8(12) . . ?
N8 Pd4 N7 83.8(8) . . ?
N8 Pd4 Br7 175.7(8) . . ?
N8 Pd4 Br8 89.6(10) . . ?
Br7 Pd4 Br8 92.4(9) . . ?
Pd4 N7 H7 107.5 . . ?
C43 N7 Pd4 107.6(10) . . ?
C43 N7 H7 107.5 . . ?
C43 N7 C84 117.9(17) . . ?
C84 N7 Pd4 108.5(14) . . ?
C84 N7 H7 107.5 . . ?
Pd4 N8 H8 106.2 . . ?
C48 N8 Pd4 108.7(10) . . ?
C48 N8 H8 106.2 . . ?
C48 N8 C49 114(2) . . ?
C49 N8 Pd4 114.6(18) . . ?
C49 N8 H8 106.2 . . ?
C44 C43 N7 120.1(12) . . ?
C44 C43 C48 120.0 . . ?
C48 C43 N7 119.9(12) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 N8 115.6(12) . . ?
C47 C48 N8 123.7(12) . . ?
C47 C48 C43 120.0 . . ?
N8 C49 H49A 109.5 . . ?
N8 C49 H49B 109.5 . . ?
N8 C49 C50 110.6(17) . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C51 C50 C49 116(2) . . ?
C51 C50 C55 120.0 . . ?
C55 C50 C49 124(2) . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 C56 120(2) . . ?
C54 C53 C56 120(2) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55 120.0 . . ?
C53 C56 H56A 108.6 . . ?
C53 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
N9 C56 C53 115(2) . . ?
N9 C56 H56A 108.6 . . ?
N9 C56 H56B 108.6 . . ?
Cl10 Pd5 Cl9 92.3(12) . . ?
N9 Pd5 Cl9 170.4(13) . . ?
N9 Pd5 Cl10 97.0(15) . . ?
N9 Pd5 Br9 179.0(14) . . ?
N9 Pd5 Br10 89.8(14) . . ?
N10 Pd5 Cl9 93.6(12) . . ?
N10 Pd5 Cl10 173.9(15) . . ?
N10 Pd5 N9 77.0(15) . . ?
N10 Pd5 Br9 102.7(15) . . ?
N10 Pd5 Br10 166.8(13) . . ?
Br9 Pd5 Br10 90.5(12) . . ?
C56 N9 Pd5 110(2) . . ?
C56 N9 H9A 106.4 . . ?
Pd5 N9 H9A 106.4 . . ?
C57 N9 C56 115(2) . . ?
C57 N9 Pd5 112(3) . . ?
C57 N9 H9A 106.4 . . ?
Pd5 N10 H10A 100.6 . . ?
C62 N10 Pd5 124(3) . . ?
C62 N10 H10A 100.6 . . ?
C62 N10 C63 108(3) . . ?
C63 N10 Pd5 119(3) . . ?
C63 N10 H10A 100.6 . . ?
N9 C57 C58 125(3) . . ?
N9 C57 C62 115(3) . . ?
C58 C57 C62 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C57 C62 N10 106(3) . . ?
C61 C62 N10 132(3) . . ?
C61 C62 C57 120.0 . . ?
N10 C63 H63A 109.4 . . ?
N10 C63 H63B 109.4 . . ?
N10 C63 C64 111(3) . . ?
H63A C63 H63B 108.0 . . ?
C64 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C65 C64 C63 118.4(17) . . ?
C65 C64 C69 120.0 . . ?
C69 C64 C63 120.7(17) . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C70 116.5(17) . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C70 123.0(17) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C64 C69 H69 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H69 120.0 . . ?
C67 C70 H70A 106.4 . . ?
C67 C70 H70B 106.4 . . ?
H70A C70 H70B 106.5 . . ?
N11 C70 C67 124(2) . . ?
N11 C70 H70A 106.4 . . ?
N11 C70 H70B 106.4 . . ?
Cl11 Pd6 Cl12 97.4(13) . . ?
N11 Pd6 Cl11 165.0(10) . . ?
N11 Pd6 Cl12 97.0(10) . . ?
N11 Pd6 N12 77.8(9) . . ?
N11 Pd6 Br11 170.1(10) . . ?
N11 Pd6 Br12 103.0(8) . . ?
N12 Pd6 Cl11 88.1(12) . . ?
N12 Pd6 Cl12 173.4(10) . . ?
N12 Pd6 Br11 93.3(9) . . ?
N12 Pd6 Br12 167.2(9) . . ?
Br11 Pd6 Br12 84.6(8) . . ?
C70 N11 Pd6 114.0(17) . . ?
C70 N11 H11 103.9 . . ?
Pd6 N11 H11 103.9 . . ?
C71 N11 C70 101.3(19) . . ?
C71 N11 Pd6 127.4(19) . . ?
C71 N11 H11 103.9 . . ?
Pd6 N12 H12A 104.1 . . ?
C76 N12 Pd6 110.7(14) . . ?
C76 N12 H12A 104.1 . . ?
C76 N12 C77 112.6(19) . . ?
C77 N12 Pd6 119.3(15) . . ?
C77 N12 H12A 104.1 . . ?
N11 C71 C72 133.8(18) . . ?
N11 C71 C76 105.9(18) . . ?
C72 C71 C76 120.0 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 N12 114.4(17) . . ?
C75 C76 N12 125.5(16) . . ?
C75 C76 C71 120.0 . . ?
N12 C77 H77A 109.4 . . ?
N12 C77 H77B 109.4 . . ?
N12 C77 C78 111(2) . . ?
H77A C77 H77B 108.0 . . ?
C78 C77 H77A 109.4 . . ?
C78 C77 H77B 109.4 . . ?
C79 C78 C77 121.4(15) . . ?
C79 C78 C83 120.0 . . ?
C83 C78 C77 118.6(15) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 C84 119.5(13) . . ?
C82 C81 C84 120.5(13) . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C78 C83 H83 120.0 . . ?
C82 C83 C78 120.0 . . ?
C82 C83 H83 120.0 . . ?
N7 C84 H84A 109.3 . . ?
N7 C84 H84B 109.3 . . ?
C81 C84 N7 111.8(17) . . ?
C81 C84 H84A 109.3 . . ?
C81 C84 H84B 109.3 . . ?
H84A C84 H84B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 C2 -166.3(11) . . . . ?
Pd1 N1 C1 C6 11(2) . . . . ?
Pd1 N1 C42 C39 -48(4) . . . . ?
Pd1 N2 C6 C1 -21.8(16) . . . . ?
Pd1 N2 C6 C5 163.5(10) . . . . ?
Pd1 N2 C7 C8 -174.4(14) . . . . ?
N1 C1 C2 C3 177(2) . . . . ?
N1 C1 C6 N2 8(2) . . . . ?
N1 C1 C6 C5 -177(2) . . . . ?
N2 C7 C8 C9 -94.7(19) . . . . ?
N2 C7 C8 C13 83(2) . . . . ?
C1 N1 C42 C39 81(3) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 N2 -174.6(18) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 N2 174.7(18) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 N2 C7 C8 61(3) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C7 N2 C6 C1 107(2) . . . . ?
C7 N2 C6 C5 -68(2) . . . . ?
C7 C8 C9 C10 177.3(16) . . . . ?
C7 C8 C13 C12 -177.5(15) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C14 -179.7(15) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C14 N3 -85.8(17) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C11 C14 N3 Pd2 -51.7(17) . . . . ?
C11 C14 N3 C15 72.4(19) . . . . ?
C12 C11 C14 N3 94.5(16) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C14 C11 C12 C13 179.7(15) . . . . ?
C14 N3 C15 C16 62.4(16) . . . . ?
C14 N3 C15 C20 -121.5(14) . . . . ?
Pd2 N3 C15 C16 -167.4(7) . . . . ?
Pd2 N3 C15 C20 8.7(13) . . . . ?
Pd2 N4 C20 C15 -22.2(13) . . . . ?
Pd2 N4 C20 C19 163.2(8) . . . . ?
Pd2 N4 C21 C22 -172.3(11) . . . . ?
N3 C15 C16 C17 176.1(14) . . . . ?
N3 C15 C20 N4 9.3(15) . . . . ?
N3 C15 C20 C19 -176.1(14) . . . . ?
N4 C21 C22 C23 -96.6(15) . . . . ?
N4 C21 C22 C27 82.7(15) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 C20 N4 -174.6(13) . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 N4 174.5(14) . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C20 N4 C21 C22 67.9(18) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C21 N4 C20 C15 101.1(13) . . . . ?
C21 N4 C20 C19 -73.4(16) . . . . ?
C21 C22 C23 C24 179.3(12) . . . . ?
C21 C22 C27 C26 -179.3(12) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C28 179.2(14) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C24 C25 C28 N6 -73.7(18) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C25 C28 N6 Pd3 -52(2) . . . . ?
C25 C28 N6 C29 80.2(19) . . . . ?
C26 C25 C28 N6 105.4(17) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C28 C25 C26 C27 -179.2(13) . . . . ?
C28 N6 C29 C30 55.2(15) . . . . ?
C28 N6 C29 C34 -127.2(12) . . . . ?
Pd3 N5 C34 C29 -17.6(13) . . . . ?
Pd3 N5 C34 C33 167.1(7) . . . . ?
Pd3 N5 C35 C36 -159.0(16) . . . . ?
Pd3 N6 C29 C30 -169.5(7) . . . . ?
Pd3 N6 C29 C34 8.2(12) . . . . ?
N5 C35 C36 C37 -94.5(19) . . . . ?
N5 C35 C36 C41 84(2) . . . . ?
N6 C29 C30 C31 177.5(14) . . . . ?
N6 C29 C34 N5 6.9(14) . . . . ?
N6 C29 C34 C33 -177.7(12) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C29 C34 N5 -175.4(13) . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 N5 175.3(13) . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C34 N5 C35 C36 81(2) . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C35 N5 C34 C29 103.9(19) . . . . ?
C35 N5 C34 C33 -71(2) . . . . ?
C35 C36 C37 C38 178.7(16) . . . . ?
C35 C36 C41 C40 -178.8(15) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 C39 C42 177(2) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C38 C39 C42 N1 -88(3) . . . . ?
C39 C40 C41 C36 0.0 . . . . ?
C40 C39 C42 N1 89(3) . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C42 N1 C1 C2 60(3) . . . . ?
C42 N1 C1 C6 -123(2) . . . . ?
C42 C39 C40 C41 -177(2) . . . . ?
Pd4 N7 C43 C44 -160.1(8) . . . . ?
Pd4 N7 C43 C48 21.6(13) . . . . ?
Pd4 N7 C84 C81 173.4(13) . . . . ?
Pd4 N8 C48 C43 -5.9(13) . . . . ?
Pd4 N8 C48 C47 164.4(8) . . . . ?
Pd4 N8 C49 C50 52(3) . . . . ?
N7 C43 C44 C45 -178.3(14) . . . . ?
N7 C43 C48 N8 -11.1(15) . . . . ?
N7 C43 C48 C47 178.3(14) . . . . ?
N8 C49 C50 C51 -92(3) . . . . ?
N8 C49 C50 C55 89(3) . . . . ?
C43 N7 C84 C81 -64(2) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C43 C48 N8 170.7(14) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 N8 -169.9(15) . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C48 N8 C49 C50 -75(3) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C49 N8 C48 C43 123.4(17) . . . . ?
C49 N8 C48 C47 -66(2) . . . . ?
C49 C50 C51 C52 -179.6(14) . . . . ?
C49 C50 C55 C54 179.6(15) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C51 C52 C53 C56 174.5(17) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C52 C53 C56 N9 -83(3) . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C53 C56 N9 Pd5 -180(2) . . . . ?
C53 C56 N9 C57 -52(5) . . . . ?
C54 C53 C56 N9 91(3) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C56 C53 C54 C55 -174.5(17) . . . . ?
C56 N9 C57 C58 80(4) . . . . ?
C56 N9 C57 C62 -100(3) . . . . ?
Pd5 N9 C57 C58 -153.0(16) . . . . ?
Pd5 N9 C57 C62 27(3) . . . . ?
Pd5 N10 C62 C57 -6(3) . . . . ?
Pd5 N10 C62 C61 157.0(18) . . . . ?
Pd5 N10 C63 C64 55(3) . . . . ?
Cl9 Pd5 N10 C62 -162(2) . . . . ?
Cl9 Pd5 N10 C63 57(2) . . . . ?
N9 Pd5 N10 C62 16(2) . . . . ?
N9 Pd5 N10 C63 -125(3) . . . . ?
N9 C57 C58 C59 180(2) . . . . ?
N9 C57 C62 N10 -14(2) . . . . ?
N9 C57 C62 C61 -180(2) . . . . ?
N10 C63 C64 C65 -85(3) . . . . ?
N10 C63 C64 C69 84(3) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C57 C62 N10 166(2) . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 N10 -161(3) . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
C62 N10 C63 C64 -92(3) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C63 N10 C62 C57 139(2) . . . . ?
C63 N10 C62 C61 -58(3) . . . . ?
C63 C64 C65 C66 169(2) . . . . ?
C63 C64 C69 C68 -169(3) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C70 172(2) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C67 C70 N11 -81(3) . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C67 C70 N11 Pd6 -53(3) . . . . ?
C67 C70 N11 C71 167(2) . . . . ?
C68 C67 C70 N11 91(3) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C70 C67 C68 C69 -172(2) . . . . ?
C70 N11 C71 C72 -62(2) . . . . ?
C70 N11 C71 C76 124.8(16) . . . . ?
Pd6 N11 C71 C72 166.1(11) . . . . ?
Pd6 N11 C71 C76 -7.5(18) . . . . ?
Pd6 N12 C76 C71 19.1(16) . . . . ?
Pd6 N12 C76 C75 -164.7(9) . . . . ?
Pd6 N12 C77 C78 -69(3) . . . . ?
Cl11 Pd6 N11 C70 -92(6) . . . . ?
Cl11 Pd6 N11 C71 36(6) . . . . ?
Cl12 Pd6 N11 C70 71.5(16) . . . . ?
Cl12 Pd6 N11 C71 -161.0(18) . . . . ?
N11 C71 C72 C73 -173(2) . . . . ?
N11 C71 C76 N12 -8.9(15) . . . . ?
N11 C71 C76 C75 174.6(14) . . . . ?
N12 Pd6 N11 C70 -112.6(15) . . . . ?
N12 Pd6 N11 C71 14.9(16) . . . . ?
N12 C77 C78 C79 -87.2(19) . . . . ?
N12 C77 C78 C83 94(2) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C71 C76 N12 176.5(16) . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 N12 -176.1(17) . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C76 N12 C77 C78 63(3) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C77 N12 C76 C71 -117.4(17) . . . . ?
C77 N12 C76 C75 59(2) . . . . ?
C77 C78 C79 C80 -179.2(15) . . . . ?
C77 C78 C83 C82 179.3(15) . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C79 C78 C83 C82 0.0 . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C79 C80 C81 C84 179.6(15) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C80 C81 C84 N7 -79.5(19) . . . . ?
C81 C82 C83 C78 0.0 . . . . ?
C82 C81 C84 N7 100.1(17) . . . . ?
C83 C78 C79 C80 0.0 . . . . ?
C84 N7 C43 C44 76.8(17) . . . . ?
C84 N7 C43 C48 -101.4(16) . . . . ?
C84 C81 C82 C83 -179.6(15) . . . . ?
Br9 Pd5 N10 C62 -165(2) . . . . ?
Br9 Pd5 N10 C63 54(3) . . . . ?
Br10 Pd5 N10 C62 18(7) . . . . ?
Br10 Pd5 N10 C63 -123(6) . . . . ?
Br12 Pd6 N11 C70 80.5(15) . . . . ?
Br12 Pd6 N11 C71 -152.1(16) . . . . ?

_olex2_submission_original_sample_id MMFcore
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_MMFshell
_database_code_depnum_ccdc_archive 'CCDC 1912586'
loop_
_audit_author_name
_audit_author_address
'Shohei Tashiro'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-11-07 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2019-08-30
_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        MMFshell
_chemical_formula_moiety         
'C42 H42 Br6 N6 Pd3, C42 H42 Br4.87 Cl1.13 N6 Pd3, 3(C2 H3 N), O'
_chemical_formula_sum            'C90 H93 Br10.86 Cl1.14 N15 O Pd6'
_chemical_formula_weight         2947.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   20.0078(3)
_cell_length_b                   53.0768(9)
_cell_length_c                   14.55750(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.3840(10)
_cell_angle_gamma                90
_cell_volume                     15454.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42432
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    3.545
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5686
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            124177
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.812
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22948
_reflns_number_total             34507
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         4.143
_refine_diff_density_min         -4.342
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         34507
_refine_ls_number_restraints     519
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.1090
_refine_ls_restrained_S_all      1.100
_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)+(0.1154P)²+255.4627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2816
_refine_ls_wR_factor_ref         0.3017
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups, All N(H) groups
2. Restrained distances
 N11-C71
 1.45 with sigma of 0.02
 N12-C76
 1.45 with sigma of 0.02
 N7-C84
 1.45 with sigma of 0.03
 C63-C64
 1.55 with sigma of 0.02
 Pd1-Br1
 2.41 with sigma of 0.02
 Pd5-Cl9
 2.3 with sigma of 0.02
 Pd5-Cl10
 2.3 with sigma of 0.02
 Cl10-Cl9
 3.35 with sigma of 0.02
 Pd6-Cl11
 2.3 with sigma of 0.02
 Cl12-Pd6
 2.3 with sigma of 0.02
 Cl12-Cl11
 3.35 with sigma of 0.02
 N7-C84 \\sim N8-C49 \\sim N9-C56 \\sim N10-C63 \\sim N11-C70 \\sim N12-C77
 with sigma of 0.02
3. Rigid bond restraints
 Pd4, Br7, Br8, N7, N8, C43, C44, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C49, C50, C51, C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Pd5, Br9, Br10, N9, N10, C57, C58, C59, C60, C61, C62, Cl9, Cl10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63, C64, C65, C66, C67, C68, C69, C70, N11
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Cl11, Pd6, Cl12
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Pd6, Br11, Br12, N11, N12, C71, C72, C73, C74, C75, C76, C77, C78, C79, C80,
 C81, C82, C83, C84
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Pd4 \\sim Br7 \\sim Br8 \\sim N7 \\sim N8 \\sim C43 \\sim C44 \\sim C45 \\sim
C46 \\sim C47 \\sim C48: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Pd5 \\sim Br9 \\sim Br10 \\sim N9 \\sim N10 \\sim C57 \\sim C58 \\sim C59 \\sim
C60 \\sim C61 \\sim C62 \\sim Cl9 \\sim Cl10: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.002
C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim
N11: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.002
Pd6 \\sim Br11 \\sim Br12 \\sim N11 \\sim N12 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(Cl11) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
5. Same fragment restrains
{N1S, C1S, C2S} sigma for 1-2: 0.01, 1-3: 0.01
as
{N1T, C1T, C2T}
{N1S, C1S, C2S} sigma for 1-2: 0.01, 1-3: 0.01
as
{N1U, C1U, C2U}
6. Others
 Sof(Cl9)=1-FVAR(1)
 Sof(Br9)=FVAR(1)
 Sof(Cl10)=1-FVAR(2)
 Sof(Br10)=FVAR(2)
 Sof(Cl11)=1-FVAR(3)
 Sof(Br11)=FVAR(3)
 Sof(Cl12)=1-FVAR(4)
 Sof(Br12)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3A), N4(H4A), N5(H5A), N6(H6), N7(H7), N8(H8), N9(H9),
 N10(H10), N11(H11), N12(H12)
7.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C35(H35A,H35B),
 C42(H42A,H42B), C49(H49A,H49B), C56(H56A,H56B), C63(H63A,H63B), C70(H70A,H70B),
  C77(H77A,H77B), C84(H84A,H84B)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C9(H9A), C10(H10A), C12(H12A), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C26(H26), C27(H27),
  C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38), C40(H40),
 C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C51(H51), C52(H52), C54(H54),
  C55(H55), C58(H58), C59(H59), C60(H60), C61(H61), C65(H65), C66(H66),
 C68(H68), C69(H69), C72(H72), C73(H73), C74(H74), C75(H75), C79(H79), C80(H80),
  C82(H82), C83(H83)
7.d Fitted hexagon refined as free rotating group:
 C43(C44,C45,C46,C47,C48), C50(C51,C52,C53,C54,C55), C57(C58,C59,C60,C61,C62),
 C64(C65,C66,C67,C68,C69), C71(C72,C73,C74,C75,C76), C78(C79,C80,C81,C82,C83)
7.e Idealised Me refined with riding coordinates:
 C2S(H2SA,H2SB,H2SC), C2T(H2TA,H2TB,H2TC), C2U(H2UA,H2UB,H2UC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.02578(4) 0.48767(2) 0.82909(5) 0.0352(2) Uani 1 1 d D . . . .
Br1 Br 1.12365(6) 0.50511(3) 0.75713(8) 0.0433(3) Uani 1 1 d D . . A 1
Br2 Br 0.99331(6) 0.52828(3) 0.88994(8) 0.0452(3) Uani 1 1 d . . . B 1
N1 N 1.0458(5) 0.4522(2) 0.7820(7) 0.042(2) Uani 1 1 d . . . . .
H1 H 1.093319 0.448572 0.800649 0.050 Uiso 1 1 calc R . . . .
N2 N 0.9458(4) 0.47083(18) 0.8919(6) 0.034(2) Uani 1 1 d . . . . .
H2 H 0.946366 0.476489 0.957465 0.041 Uiso 1 1 calc R . . . .
C1 C 1.0051(6) 0.4346(3) 0.8338(9) 0.046(3) Uani 1 1 d . . . . .
C2 C 1.0164(8) 0.4084(3) 0.8312(12) 0.065(4) Uani 1 1 d . . . . .
H2A H 1.049036 0.401807 0.791312 0.078 Uiso 1 1 calc R . . . .
C3 C 0.9807(9) 0.3920(3) 0.8857(14) 0.078(5) Uani 1 1 d . . . . .
H3 H 0.987249 0.374259 0.881970 0.094 Uiso 1 1 calc R . . . .
C4 C 0.9357(8) 0.4019(3) 0.9451(13) 0.070(4) Uani 1 1 d . . . . .
H4 H 0.912817 0.390945 0.985183 0.084 Uiso 1 1 calc R . . . .
C5 C 0.9226(6) 0.4272(3) 0.9486(10) 0.052(3) Uani 1 1 d . . . . .
H5 H 0.890089 0.433584 0.989103 0.062 Uiso 1 1 calc R . . . .
C6 C 0.9578(5) 0.4438(2) 0.8916(8) 0.041(3) Uani 1 1 d . . . . .
C7 C 0.8801(5) 0.4785(3) 0.8493(8) 0.042(3) Uani 1 1 d . . . . .
H7A H 0.877582 0.472212 0.785349 0.050 Uiso 1 1 calc R . . . .
H7B H 0.878140 0.497158 0.846865 0.050 Uiso 1 1 calc R . . . .
C8 C 0.8205(5) 0.4690(2) 0.8996(7) 0.035(2) Uani 1 1 d . . . . .
C9 C 0.7851(5) 0.4481(2) 0.8681(8) 0.040(3) Uani 1 1 d . . . . .
H9A H 0.796993 0.440322 0.811937 0.049 Uiso 1 1 calc R . . . .
C10 C 0.7333(5) 0.4385(3) 0.9169(7) 0.040(3) Uani 1 1 d . . . . .
H10A H 0.709738 0.424097 0.894380 0.048 Uiso 1 1 calc R . . . .
C11 C 0.7148(5) 0.4496(2) 0.9997(7) 0.037(3) Uani 1 1 d . . . . .
C12 C 0.7503(5) 0.4701(2) 1.0321(7) 0.038(3) Uani 1 1 d . . . . .
H12A H 0.738421 0.477922 1.088130 0.046 Uiso 1 1 calc R . . . .
C13 C 0.8036(5) 0.4795(2) 0.9827(8) 0.037(3) Uani 1 1 d . . . . .
H13 H 0.828831 0.493259 1.006663 0.045 Uiso 1 1 calc R . . . .
C14 C 0.6573(5) 0.4395(3) 1.0542(7) 0.040(3) Uani 1 1 d . . . . .
H14A H 0.656331 0.420942 1.049602 0.048 Uiso 1 1 calc R . . . .
H14B H 0.664088 0.444075 1.119699 0.048 Uiso 1 1 calc R . . . .
Pd2 Pd 0.58307(4) 0.48843(2) 1.01172(5) 0.02925(19) Uani 1 1 d . . . . .
Br3 Br 0.57718(5) 0.49161(2) 1.17741(6) 0.0367(3) Uani 1 1 d . . . C 1
Br4 Br 0.57800(5) 0.53388(2) 0.99074(6) 0.0333(2) Uani 1 1 d . . . D 1
N3 N 0.5919(4) 0.44995(19) 1.0199(5) 0.033(2) Uani 1 1 d . . . . .
H3A H 0.558403 0.444535 1.065772 0.040 Uiso 1 1 calc R . . . .
N4 N 0.5758(4) 0.48232(19) 0.8729(5) 0.032(2) Uani 1 1 d . . . . .
H4A H 0.537941 0.492819 0.848229 0.039 Uiso 1 1 calc R . . . .
C15 C 0.5684(5) 0.4390(2) 0.9310(7) 0.035(3) Uani 1 1 d . . . . .
C16 C 0.5544(6) 0.4141(3) 0.9198(8) 0.044(3) Uani 1 1 d . . . . .
H16 H 0.564008 0.402638 0.968338 0.053 Uiso 1 1 calc R . . . .
C17 C 0.5261(7) 0.4055(3) 0.8381(10) 0.058(4) Uani 1 1 d . . . . .
H17 H 0.516557 0.388098 0.830212 0.069 Uiso 1 1 calc R . . . .
C18 C 0.5116(6) 0.4224(3) 0.7675(8) 0.047(3) Uani 1 1 d . . . . .
H18 H 0.491062 0.416514 0.712069 0.056 Uiso 1 1 calc R . . . .
C19 C 0.5268(6) 0.4477(3) 0.7770(7) 0.042(3) Uani 1 1 d . . . . .
H19 H 0.516515 0.459346 0.729062 0.050 Uiso 1 1 calc R . . . .
C20 C 0.5576(5) 0.4557(2) 0.8587(7) 0.035(2) Uani 1 1 d . . . . .
C21 C 0.6383(5) 0.4904(2) 0.8243(6) 0.033(2) Uani 1 1 d . . . . .
H21A H 0.650401 0.507693 0.843693 0.040 Uiso 1 1 calc R . . . .
H21B H 0.675616 0.479081 0.842788 0.040 Uiso 1 1 calc R . . . .
C22 C 0.6294(5) 0.4897(2) 0.7210(6) 0.034(2) Uani 1 1 d . . . . .
C23 C 0.6466(5) 0.4690(3) 0.6711(7) 0.039(3) Uani 1 1 d . . . . .
H23 H 0.667472 0.455099 0.701303 0.047 Uiso 1 1 calc R . . . .
C24 C 0.6340(6) 0.4679(3) 0.5761(7) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.645857 0.453276 0.542477 0.056 Uiso 1 1 calc R . . . .
C25 C 0.6040(5) 0.4882(3) 0.5314(7) 0.042(3) Uani 1 1 d . . . . .
C26 C 0.5860(6) 0.5093(3) 0.5821(7) 0.044(3) Uani 1 1 d . . . . .
H26 H 0.565336 0.523261 0.551844 0.053 Uiso 1 1 calc R . . . .
C27 C 0.5979(6) 0.5102(3) 0.6763(7) 0.043(3) Uani 1 1 d . . . . .
H27 H 0.584917 0.524546 0.710464 0.052 Uiso 1 1 calc R . . . .
C28 C 0.5909(6) 0.4880(3) 0.4298(7) 0.052(4) Uani 1 1 d . . . . .
H28A H 0.559118 0.501724 0.413465 0.062 Uiso 1 1 calc R . . . .
H28B H 0.569768 0.471833 0.411962 0.062 Uiso 1 1 calc R . . . .
Pd3 Pd 0.71394(4) 0.52160(2) 0.40882(5) 0.0456(3) Uani 1 1 d . . . . .
Br5 Br 0.79534(6) 0.55480(3) 0.43560(9) 0.0583(4) Uani 1 1 d . . . E 1
Br6 Br 0.62542(7) 0.55110(3) 0.37467(9) 0.0611(4) Uani 1 1 d . . . F 1
N5 N 0.7838(5) 0.4946(2) 0.4429(6) 0.049(3) Uani 1 1 d . . . . .
H5A H 0.827324 0.499183 0.414888 0.059 Uiso 1 1 calc R . . . .
N6 N 0.6541(5) 0.4915(2) 0.3770(6) 0.046(3) Uani 1 1 d . . . . .
H6 H 0.638736 0.494407 0.311961 0.056 Uiso 1 1 calc R . . . .
C29 C 0.6948(5) 0.4687(3) 0.3740(7) 0.045(3) Uani 1 1 d . . . . .
C30 C 0.6707(7) 0.4461(3) 0.3377(8) 0.063(4) Uani 1 1 d . . . . .
H30 H 0.625303 0.444966 0.317455 0.076 Uiso 1 1 calc R . . . .
C31 C 0.7094(8) 0.4263(3) 0.3310(10) 0.061(4) Uani 1 1 d . . . . .
H31 H 0.692444 0.411010 0.305647 0.073 Uiso 1 1 calc R . . . .
C32 C 0.7782(9) 0.4280(4) 0.3625(11) 0.080(5) Uani 1 1 d . . . . .
H32 H 0.806145 0.413555 0.359241 0.096 Uiso 1 1 calc R . . . .
C33 C 0.8038(8) 0.4501(4) 0.3973(10) 0.071(5) Uani 1 1 d . . . . .
H33 H 0.849255 0.451721 0.416962 0.085 Uiso 1 1 calc R . . . .
C34 C 0.7596(5) 0.4698(3) 0.4016(7) 0.041(3) Uani 1 1 d . . . . .
C35 C 0.7927(6) 0.4943(3) 0.5448(8) 0.057(4) Uani 1 1 d . . . . .
H35A H 0.753894 0.485739 0.571855 0.068 Uiso 1 1 calc R . . . .
H35B H 0.793400 0.511897 0.567509 0.068 Uiso 1 1 calc R . . . .
C36 C 0.8570(6) 0.4810(3) 0.5773(7) 0.046(3) Uani 1 1 d . . . . .
C37 C 0.8588(7) 0.4565(3) 0.6082(9) 0.054(4) Uani 1 1 d . . . . .
H37 H 0.818773 0.446844 0.607425 0.065 Uiso 1 1 calc R . . . .
C38 C 0.9168(6) 0.4457(3) 0.6400(8) 0.053(3) Uani 1 1 d . . . . .
H38 H 0.916786 0.428816 0.661543 0.064 Uiso 1 1 calc R . . . .
C39 C 0.9771(6) 0.4597(3) 0.6409(8) 0.046(3) Uani 1 1 d . . . . .
C40 C 0.9756(6) 0.4841(3) 0.6105(8) 0.047(3) Uani 1 1 d . . . . .
H40 H 1.015583 0.493791 0.611356 0.056 Uiso 1 1 calc R . . . .
C41 C 0.9162(6) 0.4948(3) 0.5786(8) 0.052(3) Uani 1 1 d . . . . .
H41 H 0.915914 0.511713 0.557382 0.063 Uiso 1 1 calc R . . . .
C42 C 1.0416(6) 0.4488(3) 0.6797(8) 0.049(3) Uani 1 1 d . . . . .
H42A H 1.043853 0.430604 0.664648 0.059 Uiso 1 1 calc R . . . .
H42B H 1.080000 0.457254 0.651263 0.059 Uiso 1 1 calc R . . . .
Pd4 Pd 0.56386(5) 0.57856(2) 0.71556(6) 0.0519(3) Uani 1 1 d . U . . .
Br7 Br 0.46575(7) 0.58629(3) 0.80496(8) 0.0524(3) Uani 1 1 d . U . G 1
Br8 Br 0.50045(8) 0.57668(4) 0.57184(9) 0.0790(6) Uani 1 1 d . U . H 1
N7 N 0.6232(5) 0.57851(18) 0.8336(6) 0.040(2) Uani 1 1 d D U . . .
H7 H 0.601127 0.567324 0.879085 0.048 Uiso 1 1 calc R . . . .
N8 N 0.6528(6) 0.5728(2) 0.6485(7) 0.057(3) Uani 1 1 d D U . . .
H8 H 0.645741 0.558268 0.605526 0.068 Uiso 1 1 calc R . . . .
C43 C 0.6869(3) 0.56667(17) 0.8108(5) 0.042(3) Uani 1 1 d . U . . .
C44 C 0.7306(4) 0.55736(17) 0.8782(3) 0.043(3) Uani 1 1 d G U . . .
H44 H 0.719624 0.558575 0.941115 0.052 Uiso 1 1 calc R . . . .
C45 C 0.7905(4) 0.54627(17) 0.8534(5) 0.049(3) Uani 1 1 d G U . . .
H45 H 0.820419 0.539900 0.899498 0.058 Uiso 1 1 calc R . . . .
C46 C 0.8066(3) 0.54449(19) 0.7613(5) 0.056(3) Uani 1 1 d G U . . .
H46 H 0.847548 0.536906 0.744421 0.067 Uiso 1 1 calc R . . . .
C47 C 0.7629(4) 0.5538(2) 0.6939(4) 0.060(4) Uani 1 1 d G U . . .
H47 H 0.773883 0.552586 0.630959 0.072 Uiso 1 1 calc R . . . .
C48 C 0.7030(4) 0.56489(19) 0.7186(4) 0.051(3) Uani 1 1 d G U . . .
C49 C 0.6747(8) 0.5948(3) 0.5922(10) 0.080(4) Uani 1 1 d D U . . .
H49A H 0.721363 0.591911 0.573479 0.096 Uiso 1 1 calc R . . . .
H49B H 0.646370 0.595642 0.535661 0.096 Uiso 1 1 calc R . . . .
C50 C 0.6713(7) 0.6192(2) 0.6402(7) 0.087(4) Uani 1 1 d . U . . .
C51 C 0.6110(6) 0.6322(3) 0.6340(8) 0.105(5) Uani 1 1 d G U . . .
H51 H 0.574533 0.625386 0.599277 0.126 Uiso 1 1 calc R . . . .
C52 C 0.6042(7) 0.6552(3) 0.6785(10) 0.129(6) Uani 1 1 d G U . . .
H52 H 0.562959 0.664080 0.674269 0.155 Uiso 1 1 calc R . . . .
C53 C 0.6576(9) 0.6652(2) 0.7293(9) 0.123(6) Uani 1 1 d G U . . .
C54 C 0.7178(7) 0.6522(2) 0.7355(9) 0.109(5) Uani 1 1 d G U . . .
H54 H 0.754344 0.659077 0.770245 0.130 Uiso 1 1 calc R . . . .
C55 C 0.7247(5) 0.6293(2) 0.6910(8) 0.087(4) Uani 1 1 d G U . . .
H55 H 0.765919 0.620383 0.695253 0.105 Uiso 1 1 calc R . . . .
C56 C 0.6542(17) 0.6910(4) 0.7773(17) 0.152(9) Uani 1 1 d D U . . .
H56A H 0.611143 0.692520 0.808936 0.182 Uiso 1 1 calc R . . . .
H56B H 0.690703 0.692218 0.824221 0.182 Uiso 1 1 calc R . . . .
Pd5 Pd 0.6537(2) 0.74572(5) 0.7777(2) 0.2292(17) Uani 1 1 d D U . . .
Br9 Br 0.6472(5) 0.78596(8) 0.8514(5) 0.237(3) Uani 0.715(14) 1 d . U P I 1
Br10 Br 0.5262(5) 0.73912(14) 0.7756(5) 0.227(3) Uani 0.614(12) 1 d . U P I 1
N9 N 0.6605(19) 0.7121(4) 0.709(2) 0.231(2) Uani 1 1 d D U . . .
H9 H 0.624087 0.710900 0.661403 0.277 Uiso 1 1 calc R . . . .
N10 N 0.7440(15) 0.7496(4) 0.7847(17) 0.2276(19) Uani 1 1 d D U . . .
H10 H 0.754773 0.766570 0.759235 0.273 Uiso 1 1 calc R . . . .
C57 C 0.7241(11) 0.7112(4) 0.6675(16) 0.231(2) Uani 1 1 d . U . . .
C58 C 0.7379(12) 0.6960(4) 0.5925(16) 0.231(2) Uani 1 1 d G U . . .
H58 H 0.703812 0.685579 0.566185 0.277 Uiso 1 1 calc R . . . .
C59 C 0.8014(14) 0.6960(4) 0.5561(13) 0.231(2) Uani 1 1 d G U . . .
H59 H 0.810829 0.685598 0.504800 0.278 Uiso 1 1 calc R . . . .
C60 C 0.8513(11) 0.7112(4) 0.5946(16) 0.231(2) Uani 1 1 d G U . . .
H60 H 0.894701 0.711183 0.569682 0.278 Uiso 1 1 calc R . . . .
C61 C 0.8375(12) 0.7264(4) 0.6696(16) 0.231(2) Uani 1 1 d G U . . .
H61 H 0.871557 0.736748 0.695950 0.277 Uiso 1 1 calc R . . . .
C62 C 0.7739(14) 0.7264(4) 0.7061(13) 0.230(2) Uani 1 1 d G U . . .
C63 C 0.7898(12) 0.7449(4) 0.8625(17) 0.128(3) Uani 1 1 d D U . . .
H63A H 0.797935 0.761018 0.894871 0.153 Uiso 1 1 calc R . . . .
H63B H 0.833059 0.739175 0.838223 0.153 Uiso 1 1 calc R . . . .
C64 C 0.7658(8) 0.7247(2) 0.9354(12) 0.127(3) Uani 1 1 d D U . . .
C65 C 0.7150(8) 0.73144(17) 0.9940(13) 0.126(3) Uani 1 1 d G U . . .
H65 H 0.699630 0.748369 0.995619 0.152 Uiso 1 1 calc R . . . .
C66 C 0.6866(7) 0.7134(2) 1.0502(12) 0.125(3) Uani 1 1 d G U . . .
H66 H 0.651886 0.717990 1.090296 0.150 Uiso 1 1 calc R . . . .
C67 C 0.7091(8) 0.6886(2) 1.0479(12) 0.124(3) Uani 1 1 d G U . . .
C68 C 0.7600(8) 0.68191(17) 0.9892(13) 0.125(3) Uani 1 1 d G U . . .
H68 H 0.775323 0.664986 0.987617 0.150 Uiso 1 1 calc R . . . .
C69 C 0.7883(7) 0.7000(2) 0.9330(12) 0.126(3) Uani 1 1 d G U . . .
H69 H 0.823068 0.695364 0.892939 0.151 Uiso 1 1 calc R . . . .
C70 C 0.6749(11) 0.6688(4) 1.1067(17) 0.122(3) Uani 1 1 d D U . . .
H70A H 0.625953 0.671396 1.102448 0.146 Uiso 1 1 calc R . . . .
H70B H 0.684674 0.651884 1.081905 0.146 Uiso 1 1 calc R . . . .
Pd6 Pd 0.79586(8) 0.66141(3) 1.23538(14) 0.0941(6) Uani 1 1 d D U . . .
Br11 Br 0.90844(16) 0.64783(8) 1.2678(4) 0.139(2) Uani 0.794(14) 1 d . U P J 1
Br12 Br 0.8364(4) 0.70302(7) 1.1967(6) 0.155(4) Uani 0.749(16) 1 d . U P J 1
N11 N 0.6972(9) 0.6698(3) 1.2058(15) 0.120(3) Uani 1 1 d D U . . .
H11 H 0.689445 0.687423 1.227496 0.144 Uiso 1 1 calc R . . . .
N12 N 0.7581(6) 0.6287(2) 1.2837(10) 0.071(3) Uani 1 1 d D U . . .
H12 H 0.780896 0.625952 1.344838 0.085 Uiso 1 1 calc R . . . .
C71 C 0.6584(5) 0.65378(16) 1.2608(6) 0.051(3) Uani 1 1 d D U . . .
C72 C 0.5912(5) 0.65842(19) 1.2762(7) 0.087(4) Uani 1 1 d G U . . .
H72 H 0.569498 0.672333 1.247262 0.104 Uiso 1 1 calc R . . . .
C73 C 0.5558(4) 0.6427(3) 1.3339(8) 0.093(5) Uani 1 1 d G U . . .
H73 H 0.509897 0.645886 1.344446 0.112 Uiso 1 1 calc R . . . .
C74 C 0.5876(6) 0.6224(2) 1.3763(6) 0.089(5) Uani 1 1 d G U . . .
H74 H 0.563391 0.611626 1.415734 0.106 Uiso 1 1 calc R . . . .
C75 C 0.6548(6) 0.61772(18) 1.3609(6) 0.080(4) Uani 1 1 d G U . . .
H75 H 0.676487 0.603813 1.389841 0.096 Uiso 1 1 calc R . . . .
C76 C 0.6902(4) 0.63343(19) 1.3032(7) 0.070(3) Uani 1 1 d DG U . . .
C77 C 0.7677(9) 0.6047(3) 1.2318(10) 0.066(3) Uani 1 1 d D U . . .
H77A H 0.751014 0.590435 1.268583 0.079 Uiso 1 1 calc R . . . .
H77B H 0.816103 0.602015 1.222745 0.079 Uiso 1 1 calc R . . . .
C78 C 0.7315(4) 0.60485(17) 1.1383(4) 0.055(3) Uani 1 1 d . U . . .
C79 C 0.6653(4) 0.59702(17) 1.1307(4) 0.050(3) Uani 1 1 d G U . . .
H79 H 0.642534 0.591635 1.183770 0.060 Uiso 1 1 calc R . . . .
C80 C 0.6324(3) 0.59707(16) 1.0455(5) 0.045(3) Uani 1 1 d G U . . .
H80 H 0.587193 0.591711 1.040314 0.053 Uiso 1 1 calc R . . . .
C81 C 0.6658(4) 0.60494(16) 0.9679(4) 0.043(2) Uani 1 1 d G U . . .
C82 C 0.7319(4) 0.61278(15) 0.9755(5) 0.048(3) Uani 1 1 d G U . . .
H82 H 0.754720 0.618164 0.922474 0.057 Uiso 1 1 calc R . . . .
C83 C 0.7648(3) 0.61273(16) 1.0607(6) 0.051(3) Uani 1 1 d G U . . .
H83 H 0.810062 0.618088 1.065929 0.061 Uiso 1 1 calc R . . . .
C84 C 0.6291(7) 0.6041(2) 0.8762(8) 0.050(3) Uani 1 1 d D U . . .
H84A H 0.583567 0.610893 0.883950 0.061 Uiso 1 1 calc R . . . .
H84B H 0.652403 0.615274 0.833056 0.061 Uiso 1 1 calc R . . . .
N1S N 0.8307(5) 0.5545(2) 0.0972(8) 0.057(3) Uani 1 1 d D . . . .
C1S C 0.7843(6) 0.5454(2) 0.1256(8) 0.036(2) Uani 1 1 d D . . . .
C2S C 0.7245(5) 0.5330(3) 0.1591(8) 0.046(3) Uani 1 1 d D . . . .
H2SA H 0.701965 0.544258 0.201925 0.055 Uiso 1 1 calc R . . . .
H2SB H 0.737223 0.517404 0.190774 0.055 Uiso 1 1 calc R . . . .
H2SC H 0.694234 0.529154 0.107121 0.055 Uiso 1 1 calc R . . . .
N1T N 0.9177(13) 0.5898(5) 0.9162(17) 0.143(8) Uiso 1 1 d D . . . .
C1T C 0.900(4) 0.6080(7) 0.882(3) 0.38(4) Uiso 1 1 d D . . . .
C2T C 0.881(3) 0.6347(6) 0.869(4) 0.31(3) Uiso 1 1 d D . . . .
H2TA H 0.885651 0.643553 0.927732 0.368 Uiso 1 1 calc R . . . .
H2TB H 0.834787 0.635679 0.846189 0.368 Uiso 1 1 calc R . . . .
H2TC H 0.910701 0.642434 0.824239 0.368 Uiso 1 1 calc R . . . .
N1U N 0.2649(16) 0.5892(6) 0.337(2) 0.172(10) Uiso 1 1 d D . . . .
C1U C 0.3138(19) 0.5974(11) 0.366(4) 0.29(3) Uiso 1 1 d D . . . .
C2U C 0.365(2) 0.6114(10) 0.420(4) 0.31(3) Uiso 1 1 d D . . . .
H2UA H 0.394383 0.599512 0.451864 0.370 Uiso 1 1 calc R . . . .
H2UB H 0.342606 0.622164 0.464370 0.370 Uiso 1 1 calc R . . . .
H2UC H 0.390707 0.621861 0.378126 0.370 Uiso 1 1 calc R . . . .
O1W O 0.8251(13) 0.6265(4) 1.4843(17) 0.199(11) Uani 1 1 d . . . . .
Cl9 Cl 0.6838(18) 0.7856(4) 0.846(2) 0.236(3) Uani 0.285(14) 1 d D U P I 2
Cl10 Cl 0.5486(9) 0.7546(5) 0.7638(19) 0.231(3) Uani 0.386(12) 1 d D U P I 2
Cl11 Cl 0.8993(10) 0.6455(5) 1.2899(12) 0.059(4) Uani 0.206(14) 1 d D U P J 2
Cl12 Cl 0.8383(14) 0.7019(3) 1.2224(18) 0.060(4) Uani 0.251(16) 1 d D U P J 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
Pd1 Br1 2.4264(14) . ?
Pd1 Br2 2.4249(16) . ?
Pd1 N1 2.049(11) . ?
Pd1 N2 2.065(9) . ?
N1 H1 1.0000 . ?
N1 C1 1.460(16) . ?
N1 C42 1.501(15) . ?
N2 H2 1.0000 . ?
N2 C6 1.456(16) . ?
N2 C7 1.497(13) . ?
C1 C2 1.41(2) . ?
C1 C6 1.371(17) . ?
C2 H2A 0.9500 . ?
C2 C3 1.39(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.37(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.37(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.501(16) . ?
C8 C9 1.391(17) . ?
C8 C13 1.381(15) . ?
C9 H9A 0.9500 . ?
C9 C10 1.369(16) . ?
C10 H10A 0.9500 . ?
C10 C11 1.402(16) . ?
C11 C12 1.378(17) . ?
C11 C14 1.510(15) . ?
C12 H12A 0.9500 . ?
C12 C13 1.392(16) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 N3 1.494(13) . ?
Pd2 Br3 2.4237(11) . ?
Pd2 Br4 2.4334(15) . ?
Pd2 N3 2.053(10) . ?
Pd2 N4 2.048(8) . ?
N3 H3A 1.0000 . ?
N3 C15 1.484(13) . ?
N4 H4A 1.0000 . ?
N4 C20 1.474(15) . ?
N4 C21 1.514(12) . ?
C15 C16 1.360(18) . ?
C15 C20 1.386(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.39(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.510(13) . ?
C22 C23 1.368(17) . ?
C22 C27 1.407(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(18) . ?
C25 C26 1.393(18) . ?
C25 C28 1.496(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(14) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 N6 1.508(14) . ?
Pd3 Br5 2.4246(19) . ?
Pd3 Br6 2.4067(17) . ?
Pd3 N5 2.056(11) . ?
Pd3 N6 2.043(11) . ?
N5 H5A 1.0000 . ?
N5 C34 1.521(18) . ?
N5 C35 1.490(14) . ?
N6 H6 1.0000 . ?
N6 C29 1.459(18) . ?
C29 C30 1.39(2) . ?
C29 C34 1.349(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.31(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.44(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.37(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.37(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.534(17) . ?
C36 C37 1.38(2) . ?
C36 C41 1.391(18) . ?
C37 H37 0.9500 . ?
C37 C38 1.365(19) . ?
C38 H38 0.9500 . ?
C38 C39 1.415(18) . ?
C39 C40 1.370(19) . ?
C39 C42 1.511(16) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(18) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
Pd4 Br7 2.4163(16) . ?
Pd4 Br8 2.4226(17) . ?
Pd4 N7 2.066(9) . ?
Pd4 N8 2.074(10) . ?
N7 H7 1.0000 . ?
N7 C43 1.466(11) . ?
N7 C84 1.494(12) . ?
N8 H8 1.0000 . ?
N8 C48 1.475(12) . ?
N8 C49 1.498(14) . ?
C43 C44 1.3900 . ?
C43 C48 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 . ?
C47 C48 1.3900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.48(2) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C53 C56 1.54(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 N9 1.501(16) . ?
Pd5 Br9 2.395(6) . ?
Pd5 Br10 2.575(11) . ?
Pd5 N9 2.05(3) . ?
Pd5 N10 1.82(3) . ?
Pd5 Cl9 2.408(17) . ?
Pd5 Cl10 2.160(17) . ?
N9 H9 1.0000 . ?
N9 C57 1.43(3) . ?
N10 H10 1.0000 . ?
N10 C62 1.80(3) . ?
N10 C63 1.461(17) . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.589(16) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C67 C70 1.53(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 N11 1.500(16) . ?
Pd6 Br11 2.401(4) . ?
Pd6 Br12 2.424(5) . ?
Pd6 N11 2.059(19) . ?
Pd6 N12 2.028(14) . ?
Pd6 Cl11 2.354(17) . ?
Pd6 Cl12 2.320(17) . ?
N11 H11 1.0000 . ?
N11 C71 1.414(14) . ?
N12 H12 1.0000 . ?
N12 C76 1.418(12) . ?
N12 C77 1.495(13) . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.526(16) . ?
C78 C79 1.3900 . ?
C78 C83 1.3900 . ?
C79 H79 0.9500 . ?
C79 C80 1.3900 . ?
C80 H80 0.9500 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C81 C84 1.508(14) . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C83 H83 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
N1S C1S 1.132(15) . ?
C1S C2S 1.460(16) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N1T C1T 1.145(18) . ?
C1T C2T 1.472(18) . ?
C2T H2TA 0.9800 . ?
C2T H2TB 0.9800 . ?
C2T H2TC 0.9800 . ?
N1U C1U 1.143(17) . ?
C1U C2U 1.468(18) . ?
C2U H2UA 0.9800 . ?
C2U H2UB 0.9800 . ?
C2U H2UC 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
Br2 Pd1 Br1 92.56(6) . . ?
N1 Pd1 Br1 92.3(3) . . ?
N1 Pd1 Br2 175.1(3) . . ?
N1 Pd1 N2 84.8(4) . . ?
N2 Pd1 Br1 176.5(3) . . ?
N2 Pd1 Br2 90.3(3) . . ?
Pd1 N1 H1 106.1 . . ?
C1 N1 Pd1 107.4(8) . . ?
C1 N1 H1 106.1 . . ?
C1 N1 C42 114.7(10) . . ?
C42 N1 Pd1 115.8(8) . . ?
C42 N1 H1 106.1 . . ?
Pd1 N2 H2 107.6 . . ?
C6 N2 Pd1 107.3(6) . . ?
C6 N2 H2 107.6 . . ?
C6 N2 C7 114.2(9) . . ?
C7 N2 Pd1 112.3(7) . . ?
C7 N2 H2 107.6 . . ?
C2 C1 N1 121.6(12) . . ?
C6 C1 N1 119.5(12) . . ?
C6 C1 C2 118.7(13) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 C1 121.2(15) . . ?
C3 C2 H2A 119.4 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.3(16) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.1(15) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(14) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 N2 117.9(11) . . ?
C1 C6 C5 120.2(13) . . ?
C5 C6 N2 121.9(11) . . ?
N2 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
N2 C7 C8 114.0(10) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C9 C8 C7 120.8(10) . . ?
C13 C8 C7 120.4(11) . . ?
C13 C8 C9 118.5(10) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 C8 120.9(11) . . ?
C10 C9 H9A 119.6 . . ?
C9 C10 H10A 119.7 . . ?
C9 C10 C11 120.6(12) . . ?
C11 C10 H10A 119.7 . . ?
C10 C11 C14 121.5(11) . . ?
C12 C11 C10 118.9(11) . . ?
C12 C11 C14 119.6(10) . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 C13 120.1(10) . . ?
C13 C12 H12A 120.0 . . ?
C8 C13 C12 121.1(11) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C11 C14 H14A 109.3 . . ?
C11 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N3 C14 C11 111.4(9) . . ?
N3 C14 H14A 109.3 . . ?
N3 C14 H14B 109.3 . . ?
Br3 Pd2 Br4 93.03(5) . . ?
N3 Pd2 Br3 91.0(2) . . ?
N3 Pd2 Br4 175.3(2) . . ?
N4 Pd2 Br3 171.4(3) . . ?
N4 Pd2 Br4 91.8(3) . . ?
N4 Pd2 N3 84.5(4) . . ?
C14 N3 Pd2 117.4(7) . . ?
C14 N3 H3A 105.4 . . ?
Pd2 N3 H3A 105.4 . . ?
C15 N3 C14 113.8(9) . . ?
C15 N3 Pd2 108.2(7) . . ?
C15 N3 H3A 105.4 . . ?
Pd2 N4 H4A 107.5 . . ?
C20 N4 Pd2 107.5(6) . . ?
C20 N4 H4A 107.5 . . ?
C20 N4 C21 114.2(8) . . ?
C21 N4 Pd2 112.2(6) . . ?
C21 N4 H4A 107.5 . . ?
C16 C15 N3 123.0(10) . . ?
C16 C15 C20 120.0(10) . . ?
C20 C15 N3 117.0(11) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(12) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(14) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(12) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 121.0 . . ?
C18 C19 C20 118.1(12) . . ?
C20 C19 H19 121.0 . . ?
C15 C20 N4 118.1(9) . . ?
C15 C20 C19 120.9(12) . . ?
C19 C20 N4 120.9(10) . . ?
N4 C21 H21A 109.1 . . ?
N4 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 N4 112.4(8) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C23 C22 C21 121.5(11) . . ?
C23 C22 C27 119.4(9) . . ?
C27 C22 C21 119.0(10) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.1(11) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(12) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 119.4(10) . . ?
C24 C25 C28 121.4(12) . . ?
C26 C25 C28 119.2(12) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(11) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 120.1 . . ?
C26 C27 C22 119.8(12) . . ?
C26 C27 H27 120.1 . . ?
C25 C28 H28A 109.2 . . ?
C25 C28 H28B 109.2 . . ?
C25 C28 N6 111.9(9) . . ?
H28A C28 H28B 107.9 . . ?
N6 C28 H28A 109.2 . . ?
N6 C28 H28B 109.2 . . ?
Br6 Pd3 Br5 92.78(7) . . ?
N5 Pd3 Br5 91.0(3) . . ?
N5 Pd3 Br6 175.3(3) . . ?
N6 Pd3 Br5 173.0(3) . . ?
N6 Pd3 Br6 92.2(3) . . ?
N6 Pd3 N5 84.3(4) . . ?
Pd3 N5 H5A 108.9 . . ?
C34 N5 Pd3 107.4(6) . . ?
C34 N5 H5A 108.9 . . ?
C35 N5 Pd3 108.0(8) . . ?
C35 N5 H5A 108.9 . . ?
C35 N5 C34 114.5(11) . . ?
C28 N6 Pd3 118.3(8) . . ?
C28 N6 H6 105.0 . . ?
Pd3 N6 H6 105.0 . . ?
C29 N6 C28 112.9(11) . . ?
C29 N6 Pd3 109.3(7) . . ?
C29 N6 H6 105.0 . . ?
C30 C29 N6 122.6(11) . . ?
C34 C29 N6 119.2(12) . . ?
C34 C29 C30 118.1(13) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.3(14) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(15) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(16) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 122.2 . . ?
C34 C33 C32 115.6(15) . . ?
C34 C33 H33 122.2 . . ?
C29 C34 N5 116.8(11) . . ?
C29 C34 C33 124.8(15) . . ?
C33 C34 N5 118.4(12) . . ?
N5 C35 H35A 109.0 . . ?
N5 C35 H35B 109.0 . . ?
N5 C35 C36 113.0(10) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C37 C36 C35 123.4(12) . . ?
C37 C36 C41 118.5(12) . . ?
C41 C36 C35 118.0(13) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(13) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1(14) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C42 121.5(13) . . ?
C40 C39 C38 118.8(12) . . ?
C40 C39 C42 119.7(12) . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(12) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 H41 119.6 . . ?
C40 C41 C36 120.8(14) . . ?
C40 C41 H41 119.6 . . ?
N1 C42 C39 110.6(9) . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
Br7 Pd4 Br8 93.26(6) . . ?
N7 Pd4 Br7 90.6(3) . . ?
N7 Pd4 Br8 175.7(3) . . ?
N7 Pd4 N8 84.8(4) . . ?
N8 Pd4 Br7 175.2(3) . . ?
N8 Pd4 Br8 91.4(3) . . ?
Pd4 N7 H7 107.2 . . ?
C43 N7 Pd4 107.3(6) . . ?
C43 N7 H7 107.2 . . ?
C43 N7 C84 115.0(9) . . ?
C84 N7 Pd4 112.4(7) . . ?
C84 N7 H7 107.2 . . ?
Pd4 N8 H8 107.3 . . ?
C48 N8 Pd4 107.0(6) . . ?
C48 N8 H8 107.3 . . ?
C48 N8 C49 113.3(11) . . ?
C49 N8 Pd4 114.1(9) . . ?
C49 N8 H8 107.3 . . ?
C44 C43 N7 121.9(6) . . ?
C44 C43 C48 120.0 . . ?
C48 C43 N7 118.1(6) . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 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 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 N8 118.6(6) . . ?
C47 C48 N8 121.1(6) . . ?
C47 C48 C43 120.0 . . ?
N8 C49 H49A 108.7 . . ?
N8 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 N8 114.2(11) . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C51 C50 C49 117.1(11) . . ?
C51 C50 C55 120.0 . . ?
C55 C50 C49 122.9(11) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 C56 122.7(17) . . ?
C54 C53 C56 117.3(17) . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55 120.0 . . ?
C53 C56 H56A 109.4 . . ?
C53 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
N9 C56 C53 111.1(19) . . ?
N9 C56 H56A 109.4 . . ?
N9 C56 H56B 109.4 . . ?
Br9 Pd5 Br10 93.5(3) . . ?
N9 Pd5 Br9 177.5(6) . . ?
N9 Pd5 Br10 87.3(11) . . ?
N9 Pd5 Cl9 161.3(13) . . ?
N9 Pd5 Cl10 102.7(14) . . ?
N10 Pd5 Br9 86.5(8) . . ?
N10 Pd5 Br10 177.2(8) . . ?
N10 Pd5 N9 92.8(13) . . ?
N10 Pd5 Cl9 68.9(11) . . ?
N10 Pd5 Cl10 160.8(10) . . ?
Cl10 Pd5 Cl9 94.6(8) . . ?
C56 N9 Pd5 108.9(19) . . ?
C56 N9 H9 109.9 . . ?
Pd5 N9 H9 109.9 . . ?
C57 N9 C56 110(2) . . ?
C57 N9 Pd5 108(2) . . ?
C57 N9 H9 109.9 . . ?
Pd5 N10 H10 107.7 . . ?
C62 N10 Pd5 103.5(18) . . ?
C62 N10 H10 107.7 . . ?
C63 N10 Pd5 128.9(18) . . ?
C63 N10 H10 107.7 . . ?
C63 N10 C62 99.4(18) . . ?
C58 C57 N9 124(2) . . ?
C58 C57 C62 120.0 . . ?
C62 C57 N9 116(2) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C57 C62 N10 114.1(19) . . ?
C61 C62 N10 124.5(18) . . ?
C61 C62 C57 120.0 . . ?
N10 C63 H63A 108.3 . . ?
N10 C63 H63B 108.3 . . ?
N10 C63 C64 116.1(19) . . ?
H63A C63 H63B 107.4 . . ?
C64 C63 H63A 108.3 . . ?
C64 C63 H63B 108.3 . . ?
C65 C64 C63 118.3(11) . . ?
C65 C64 C69 120.0 . . ?
C69 C64 C63 121.1(12) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 C70 119.2(11) . . ?
C68 C67 C70 120.8(11) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C64 C69 H69 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H69 120.0 . . ?
C67 C70 H70A 109.0 . . ?
C67 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
N11 C70 C67 112.9(17) . . ?
N11 C70 H70A 109.0 . . ?
N11 C70 H70B 109.0 . . ?
Br11 Pd6 Br12 90.1(2) . . ?
N11 Pd6 Br11 175.0(5) . . ?
N11 Pd6 Br12 94.5(4) . . ?
N11 Pd6 Cl11 168.1(7) . . ?
N11 Pd6 Cl12 97.6(8) . . ?
N12 Pd6 Br11 91.7(4) . . ?
N12 Pd6 Br12 172.4(4) . . ?
N12 Pd6 N11 84.0(5) . . ?
N12 Pd6 Cl11 84.7(7) . . ?
N12 Pd6 Cl12 164.2(7) . . ?
Cl12 Pd6 Cl11 92.2(7) . . ?
C70 N11 Pd6 117.0(13) . . ?
C70 N11 H11 107.0 . . ?
Pd6 N11 H11 107.0 . . ?
C71 N11 C70 111.7(16) . . ?
C71 N11 Pd6 106.7(12) . . ?
C71 N11 H11 107.0 . . ?
Pd6 N12 H12 105.5 . . ?
C76 N12 Pd6 106.4(8) . . ?
C76 N12 H12 105.5 . . ?
C76 N12 C77 112.9(11) . . ?
C77 N12 Pd6 120.0(10) . . ?
C77 N12 H12 105.5 . . ?
C72 C71 N11 122.1(10) . . ?
C72 C71 C76 120.0 . . ?
C76 C71 N11 117.9(10) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 N12 118.7(9) . . ?
C75 C76 N12 121.2(9) . . ?
C75 C76 C71 120.0 . . ?
N12 C77 H77A 109.1 . . ?
N12 C77 H77B 109.1 . . ?
N12 C77 C78 112.5(12) . . ?
H77A C77 H77B 107.8 . . ?
C78 C77 H77A 109.1 . . ?
C78 C77 H77B 109.1 . . ?
C79 C78 C77 120.0(9) . . ?
C79 C78 C83 120.0 . . ?
C83 C78 C77 120.0(9) . . ?
C78 C79 H79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 C84 118.5(7) . . ?
C82 C81 C84 121.4(7) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C78 C83 H83 120.0 . . ?
C82 C83 C78 120.0 . . ?
C82 C83 H83 120.0 . . ?
N7 C84 C81 115.3(9) . . ?
N7 C84 H84A 108.5 . . ?
N7 C84 H84B 108.5 . . ?
C81 C84 H84A 108.5 . . ?
C81 C84 H84B 108.5 . . ?
H84A C84 H84B 107.5 . . ?
N1S C1S C2S 177.7(14) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1T C1T C2T 161(4) . . ?
C1T C2T H2TA 109.5 . . ?
C1T C2T H2TB 109.5 . . ?
C1T C2T H2TC 109.5 . . ?
H2TA C2T H2TB 109.5 . . ?
H2TA C2T H2TC 109.5 . . ?
H2TB C2T H2TC 109.5 . . ?
N1U C1U C2U 165(5) . . ?
C1U C2U H2UA 109.5 . . ?
C1U C2U H2UB 109.5 . . ?
C1U C2U H2UC 109.5 . . ?
H2UA C2U H2UB 109.5 . . ?
H2UA C2U H2UC 109.5 . . ?
H2UB C2U H2UC 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
Pd1 N1 C1 C2 -167.4(11) . . . . ?
Pd1 N1 C1 C6 7.9(13) . . . . ?
Pd1 N1 C42 C39 -48.9(13) . . . . ?
Pd1 N2 C6 C1 -16.1(12) . . . . ?
Pd1 N2 C6 C5 163.6(9) . . . . ?
Pd1 N2 C7 C8 -173.4(8) . . . . ?
N1 C1 C2 C3 175.3(14) . . . . ?
N1 C1 C6 N2 5.8(16) . . . . ?
N1 C1 C6 C5 -173.8(10) . . . . ?
N2 C7 C8 C9 -100.7(12) . . . . ?
N2 C7 C8 C13 73.2(14) . . . . ?
C1 N1 C42 C39 77.0(14) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C2 C1 C6 N2 -178.7(11) . . . . ?
C2 C1 C6 C5 1.6(18) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C4 C5 C6 N2 179.7(12) . . . . ?
C4 C5 C6 C1 -0.6(19) . . . . ?
C6 N2 C7 C8 64.1(13) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
C7 N2 C6 C1 109.1(11) . . . . ?
C7 N2 C6 C5 -71.3(13) . . . . ?
C7 C8 C9 C10 176.0(10) . . . . ?
C7 C8 C13 C12 -177.2(10) . . . . ?
C8 C9 C10 C11 0.2(17) . . . . ?
C9 C8 C13 C12 -3.2(17) . . . . ?
C9 C10 C11 C12 -1.2(16) . . . . ?
C9 C10 C11 C14 179.3(10) . . . . ?
C10 C11 C12 C13 0.0(17) . . . . ?
C10 C11 C14 N3 -84.6(13) . . . . ?
C11 C12 C13 C8 2.2(17) . . . . ?
C11 C14 N3 Pd2 -54.1(11) . . . . ?
C11 C14 N3 C15 73.8(13) . . . . ?
C12 C11 C14 N3 95.8(12) . . . . ?
C13 C8 C9 C10 2.0(17) . . . . ?
C14 C11 C12 C13 179.6(10) . . . . ?
C14 N3 C15 C16 61.9(13) . . . . ?
C14 N3 C15 C20 -121.4(11) . . . . ?
Pd2 N3 C15 C16 -165.7(9) . . . . ?
Pd2 N3 C15 C20 11.0(11) . . . . ?
Pd2 N4 C20 C15 -18.9(11) . . . . ?
Pd2 N4 C20 C19 157.5(8) . . . . ?
Pd2 N4 C21 C22 -171.1(8) . . . . ?
N3 C15 C16 C17 173.3(10) . . . . ?
N3 C15 C20 N4 5.4(13) . . . . ?
N3 C15 C20 C19 -171.0(9) . . . . ?
N4 C21 C22 C23 -93.2(12) . . . . ?
N4 C21 C22 C27 81.8(13) . . . . ?
C15 C16 C17 C18 -0.4(18) . . . . ?
C16 C15 C20 N4 -177.8(9) . . . . ?
C16 C15 C20 C19 5.8(16) . . . . ?
C16 C17 C18 C19 1.7(19) . . . . ?
C17 C18 C19 C20 0.7(17) . . . . ?
C18 C19 C20 N4 179.3(10) . . . . ?
C18 C19 C20 C15 -4.4(16) . . . . ?
C20 N4 C21 C22 66.2(12) . . . . ?
C20 C15 C16 C17 -3.3(17) . . . . ?
C21 N4 C20 C15 106.3(10) . . . . ?
C21 N4 C20 C19 -77.3(12) . . . . ?
C21 C22 C23 C24 175.6(10) . . . . ?
C21 C22 C27 C26 -176.4(10) . . . . ?
C22 C23 C24 C25 0.6(18) . . . . ?
C23 C22 C27 C26 -1.3(17) . . . . ?
C23 C24 C25 C26 -1.0(18) . . . . ?
C23 C24 C25 C28 178.8(11) . . . . ?
C24 C25 C26 C27 0.3(18) . . . . ?
C24 C25 C28 N6 -73.9(16) . . . . ?
C25 C26 C27 C22 0.9(18) . . . . ?
C25 C28 N6 Pd3 -52.7(15) . . . . ?
C25 C28 N6 C29 76.8(14) . . . . ?
C26 C25 C28 N6 105.9(14) . . . . ?
C27 C22 C23 C24 0.6(17) . . . . ?
C28 C25 C26 C27 -179.5(11) . . . . ?
C28 N6 C29 C30 58.3(13) . . . . ?
C28 N6 C29 C34 -126.3(11) . . . . ?
Pd3 N5 C34 C29 -15.8(11) . . . . ?
Pd3 N5 C34 C33 165.9(9) . . . . ?
Pd3 N5 C35 C36 -162.8(10) . . . . ?
Pd3 N6 C29 C30 -167.8(9) . . . . ?
Pd3 N6 C29 C34 7.7(11) . . . . ?
N5 C35 C36 C37 -99.0(15) . . . . ?
N5 C35 C36 C41 83.4(16) . . . . ?
N6 C29 C30 C31 176.0(12) . . . . ?
N6 C29 C34 N5 5.7(14) . . . . ?
N6 C29 C34 C33 -176.1(11) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C29 C34 N5 -178.7(10) . . . . ?
C30 C29 C34 C33 -0.5(17) . . . . ?
C30 C31 C32 C33 -2(2) . . . . ?
C31 C32 C33 C34 2(2) . . . . ?
C32 C33 C34 N5 177.6(12) . . . . ?
C32 C33 C34 C29 -1(2) . . . . ?
C34 N5 C35 C36 77.6(14) . . . . ?
C34 C29 C30 C31 0.5(19) . . . . ?
C35 N5 C34 C29 104.2(11) . . . . ?
C35 N5 C34 C33 -74.1(13) . . . . ?
C35 C36 C37 C38 -177.3(12) . . . . ?
C35 C36 C41 C40 177.6(11) . . . . ?
C36 C37 C38 C39 -1(2) . . . . ?
C37 C36 C41 C40 -0.2(19) . . . . ?
C37 C38 C39 C40 0.8(19) . . . . ?
C37 C38 C39 C42 177.1(12) . . . . ?
C38 C39 C40 C41 -0.7(18) . . . . ?
C38 C39 C42 N1 -83.9(15) . . . . ?
C39 C40 C41 C36 0.4(19) . . . . ?
C40 C39 C42 N1 92.3(14) . . . . ?
C41 C36 C37 C38 0.3(19) . . . . ?
C42 N1 C1 C2 62.4(15) . . . . ?
C42 N1 C1 C6 -122.3(12) . . . . ?
C42 C39 C40 C41 -177.1(11) . . . . ?
Pd4 N7 C43 C44 -161.9(5) . . . . ?
Pd4 N7 C43 C48 18.1(8) . . . . ?
Pd4 N7 C84 C81 173.9(7) . . . . ?
Pd4 N8 C48 C43 -10.0(10) . . . . ?
Pd4 N8 C48 C47 164.3(5) . . . . ?
Pd4 N8 C49 C50 46.8(16) . . . . ?
N7 C43 C44 C45 180.0(9) . . . . ?
N7 C43 C48 N8 -5.6(10) . . . . ?
N7 C43 C48 C47 180.0(9) . . . . ?
N8 C49 C50 C51 -87.9(13) . . . . ?
N8 C49 C50 C55 91.2(14) . . . . ?
C43 N7 C84 C81 -63.0(12) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C43 C48 N8 174.4(10) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 N8 -174.2(10) . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C48 N8 C49 C50 -76.1(15) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C49 N8 C48 C43 116.7(10) . . . . ?
C49 N8 C48 C47 -69.0(13) . . . . ?
C49 C50 C51 C52 179.2(10) . . . . ?
C49 C50 C55 C54 -179.1(10) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C51 C52 C53 C56 177.7(13) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C52 C53 C56 N9 -77(3) . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C53 C56 N9 Pd5 178.9(19) . . . . ?
C53 C56 N9 C57 -63(4) . . . . ?
C54 C53 C56 N9 101(3) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C56 C53 C54 C55 -177.8(12) . . . . ?
C56 N9 C57 C58 84(3) . . . . ?
C56 N9 C57 C62 -96(3) . . . . ?
Pd5 N9 C57 C58 -157.5(12) . . . . ?
Pd5 N9 C57 C62 23(2) . . . . ?
Pd5 N10 C62 C57 -4.1(16) . . . . ?
Pd5 N10 C62 C61 162.3(11) . . . . ?
Pd5 N10 C63 C64 26(3) . . . . ?
Br9 Pd5 N10 C62 -164.4(12) . . . . ?
Br9 Pd5 N10 C63 81(2) . . . . ?
N9 Pd5 N10 C62 13.1(13) . . . . ?
N9 Pd5 N10 C63 -101(2) . . . . ?
N9 C57 C58 C59 -180(2) . . . . ?
N9 C57 C62 N10 -13.4(18) . . . . ?
N9 C57 C62 C61 179.5(18) . . . . ?
N10 C63 C64 C65 -73(2) . . . . ?
N10 C63 C64 C69 98(2) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C57 C62 N10 167.0(15) . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 N10 -165.6(18) . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
C62 N10 C63 C64 -90(2) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C63 N10 C62 C57 129.8(15) . . . . ?
C63 N10 C62 C61 -63.8(19) . . . . ?
C63 C64 C65 C66 171.5(19) . . . . ?
C63 C64 C69 C68 -171.3(19) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C70 -177.0(19) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C67 C70 N11 -79(2) . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C67 C70 N11 Pd6 -64.8(18) . . . . ?
C67 C70 N11 C71 171.8(13) . . . . ?
C68 C67 C70 N11 104.3(18) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C70 C67 C68 C69 177(2) . . . . ?
C70 N11 C71 C72 -67.5(16) . . . . ?
C70 N11 C71 C76 115.1(14) . . . . ?
Pd6 N11 C71 C72 163.4(6) . . . . ?
Pd6 N11 C71 C76 -14.0(14) . . . . ?
Pd6 N12 C76 C71 20.9(10) . . . . ?
Pd6 N12 C76 C75 -161.3(5) . . . . ?
Pd6 N12 C77 C78 -65.4(15) . . . . ?
N11 C71 C72 C73 -177.3(13) . . . . ?
N11 C71 C76 N12 -4.7(14) . . . . ?
N11 C71 C76 C75 177.4(12) . . . . ?
N12 C77 C78 C79 -87.8(13) . . . . ?
N12 C77 C78 C83 92.5(13) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C71 C76 N12 177.9(10) . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 N12 -177.8(10) . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C76 N12 C77 C78 61.3(17) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C77 N12 C76 C71 -112.8(12) . . . . ?
C77 N12 C76 C75 65.0(14) . . . . ?
C77 C78 C79 C80 -179.7(9) . . . . ?
C77 C78 C83 C82 179.7(9) . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C79 C78 C83 C82 0.0 . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C79 C80 C81 C84 178.3(8) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C80 C81 C84 N7 -77.3(11) . . . . ?
C81 C82 C83 C78 0.0 . . . . ?
C82 C81 C84 N7 101.0(10) . . . . ?
C83 C78 C79 C80 0.0 . . . . ?
C84 N7 C43 C44 72.2(10) . . . . ?
C84 N7 C43 C48 -107.8(9) . . . . ?
C84 C81 C82 C83 -178.3(9) . . . . ?
Cl9 Pd5 N10 C62 -162.9(16) . . . . ?
Cl9 Pd5 N10 C63 83(2) . . . . ?
Cl10 Pd5 N10 C62 -131(3) . . . . ?
Cl10 Pd5 N10 C63 115(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
