#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/13/4341311.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4341311
loop_
_publ_author_name
'Khaledi, Hamid'
'Olmstead, Marilyn M.'
'Fukuda, Takamitsu'
'Mohd Ali, Hapipah'
_publ_section_title
;
 Heterometallic Pd(II)-Ni(II) Complexes with meso-Substituted
 Dibenzotetraaza[14]annulene: Double C-H Bond Activation and Formation of
 a Rectangular Tetradibenzotetraaza[14]annulene.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11348
_journal_page_last               11350
_journal_paper_doi               10.1021/ic5019828
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C152 H120 N24 Ni4 Pd4, 6.2(C3 H6 O)'
_chemical_formula_sum            'C170.6 H157.2 N24 Ni4 O6.2 Pd4'
_chemical_formula_weight         3303.23
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                96.944(3)
_cell_angle_beta                 112.560(3)
_cell_angle_gamma                112.738(3)
_cell_formula_units_Z            1
_cell_length_a                   17.0275(10)
_cell_length_b                   17.1072(10)
_cell_length_c                   18.7082(11)
_cell_measurement_reflns_used    9440
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.5
_cell_volume                     4403.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'Apex 2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55110
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         27.718
_diffrn_reflns_theta_min         2.304
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       plate
_exptl_crystal_F_000             1694
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.586
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1406
_refine_ls_number_reflns         15906
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1658P)²+6.5924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11064
_reflns_number_total             15906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5019828_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4341308--4341311.cif.'
_cod_original_formula_sum        'C170.60 H157.20 N24 Ni4 O6.20 Pd4'
_cod_database_code               4341311
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ni1 Ni 0.48411(5) 0.18962(5) 0.02914(5) 0.0414(2) Uani 1 1 d . . . . .
Ni2 Ni 0.10385(5) 0.00842(5) 0.26273(5) 0.0429(2) Uani 1 1 d . . . . .
N2 N 0.5688(3) 0.1555(3) 0.0978(3) 0.0466(12) Uani 1 1 d . . . . .
N3 N 0.5140(4) 0.1550(3) -0.0514(3) 0.0502(13) Uani 1 1 d . . . . .
N5 N 0.4020(4) 0.2264(3) -0.0364(3) 0.0469(12) Uani 1 1 d D . . . .
N6 N 0.4534(3) 0.2256(3) 0.1079(3) 0.0408(11) Uani 1 1 d D . . . .
N8 N 0.0905(3) 0.1124(3) 0.2783(3) 0.0390(11) Uani 1 1 d . . . . .
N9 N -0.0157(4) -0.0512(3) 0.2562(3) 0.0492(12) Uani 1 1 d . . . . .
N11 N 0.1184(4) -0.0950(3) 0.2474(3) 0.0471(12) Uani 1 1 d . . . . .
N12 N 0.2254(4) 0.0687(4) 0.2748(3) 0.0509(13) Uani 1 1 d . . . . .
C10 C 0.6022(4) 0.2253(4) 0.3081(4) 0.0470(14) Uani 1 1 d D . . . .
C11 C 0.5635(4) 0.2053(4) 0.2208(4) 0.0452(14) Uani 1 1 d . . . . .
C12 C 0.5969(4) 0.1692(4) 0.1755(4) 0.0477(15) Uani 1 1 d . . . . .
H12 H 0.6448 0.1531 0.2041 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6023(4) 0.1131(3) 0.0540(5) 0.0513(16) Uani 1 1 d . . . . .
C14 C 0.6584(4) 0.0716(4) 0.0863(5) 0.0595(18) Uani 1 1 d . . . . .
H14 H 0.6773 0.0703 0.1408 0.071 Uiso 1 1 calc R U . . .
C15 C 0.6856(4) 0.0327(4) 0.0377(5) 0.067(2) Uani 1 1 d . . . . .
H15 H 0.7235 0.0043 0.0592 0.080 Uiso 1 1 calc R U . . .
C16 C 0.6590(5) 0.0341(4) -0.0414(6) 0.074(2) Uani 1 1 d . . . . .
H16 H 0.6788 0.0073 -0.0739 0.088 Uiso 1 1 calc R U . . .
C17 C 0.6033(5) 0.0750(4) -0.0734(5) 0.068(2) Uani 1 1 d . . . . .
H17 H 0.5845 0.0758 -0.1280 0.082 Uiso 1 1 calc R U . . .
C18 C 0.5748(4) 0.1146(4) -0.0257(4) 0.0508(15) Uani 1 1 d . . . . .
C19 C 0.4840(5) 0.1628(4) -0.1248(4) 0.0538(16) Uani 1 1 d . . . . .
H19 H 0.5080 0.1446 -0.1582 0.065 Uiso 1 1 calc DR U . . .
C20 C 0.4186(5) 0.1963(4) -0.1579(4) 0.0517(15) Uani 1 1 d . . . . .
C21 C 0.3793(5) 0.1970(4) -0.2405(4) 0.0501(15) Uani 1 1 d D . . . .
C31 C 0.3790(4) 0.2260(4) -0.1120(4) 0.0446(14) Uani 1 1 d D . . . .
H31 H 0.3340 0.2464 -0.1375 0.053 Uiso 0.4499(10) 1 calc R U P A 2
C38 C 0.4894(4) 0.2301(4) 0.1840(3) 0.0424(13) Uani 1 1 d D . . . .
H38 H 0.4660 0.2506 0.2167 0.051 Uiso 0.5501(10) 1 calc R U P A 1
C48 C 0.3192(4) 0.3090(4) 0.3192(4) 0.0439(14) Uani 1 1 d D . . . .
C49 C 0.2458(4) 0.2178(4) 0.2981(3) 0.0401(13) Uani 1 1 d . . . . .
C50 C 0.1545(4) 0.1948(4) 0.2909(3) 0.0414(13) Uani 1 1 d D . . . .
H50 H 0.1370 0.2409 0.2953 0.050 Uiso 1 1 calc R U . . .
C51 C 0.0022(4) 0.0949(4) 0.2784(3) 0.0463(14) Uani 1 1 d D . . . .
C52 C -0.0314(4) 0.1557(4) 0.2889(3) 0.0587(18) Uani 1 1 d D . . . .
H52 H 0.0062 0.2171 0.2971 0.070 Uiso 1 1 calc R U . . .
C53 C -0.1202(5) 0.1252(5) 0.2870(4) 0.086(3) Uani 1 1 d D . . . .
H53 H -0.1444 0.1656 0.2941 0.103 Uiso 1 1 calc R U . . .
C54 C -0.1748(5) 0.0337(6) 0.2745(5) 0.112(4) Uani 1 1 d D U . . .
H54 H -0.2360 0.0138 0.2729 0.135 Uiso 1 1 calc R U . . .
C55 C -0.1437(5) -0.0287(4) 0.2644(4) 0.087(3) Uani 1 1 d D U . . .
H55 H -0.1807 -0.0901 0.2567 0.104 Uiso 0.5501(10) 1 calc R U P A 1
C56 C -0.0556(4) 0.0049(4) 0.2662(3) 0.0502(15) Uani 1 1 d D . . . .
C57 C -0.0615(4) -0.1356(4) 0.2472(4) 0.0474(14) Uani 1 1 d D . . . .
H57 H -0.1209 -0.1552 0.2491 0.057 Uiso 0.5501(10) 1 calc R U P A 1
C58 C -0.0338(5) -0.2004(4) 0.2353(4) 0.0505(15) Uani 1 1 d . . . . .
C59 C -0.0990(4) -0.2912(4) 0.2252(4) 0.0496(15) Uani 1 1 d D . . . .
C69 C 0.0557(4) -0.1771(4) 0.2358(4) 0.0489(15) Uani 1 1 d D . . . .
H69 H 0.0719 -0.2235 0.2274 0.059 Uiso 1 1 calc R U . . .
C70 C 0.2098(4) -0.0758(4) 0.2535(3) 0.0516(16) Uani 1 1 d D . . . .
C71 C 0.2474(4) -0.1349(4) 0.2470(3) 0.0641(19) Uani 1 1 d D . . . .
H71 H 0.2097 -0.1970 0.2359 0.077 Uiso 1 1 calc R U . . .
C72 C 0.3408(5) -0.1008(5) 0.2571(4) 0.072(2) Uani 1 1 d D . . . .
H72 H 0.3669 -0.1401 0.2529 0.087 Uiso 1 1 calc R U . . .
C73 C 0.3970(5) -0.0095(5) 0.2735(4) 0.080(2) Uani 1 1 d D . . . .
H73 H 0.4607 0.0127 0.2802 0.096 Uiso 1 1 calc R U . . .
C74 C 0.3607(4) 0.0480(4) 0.2799(4) 0.071(2) Uani 1 1 d D . . . .
H74 H 0.3987 0.1102 0.2913 0.086 Uiso 0.4499(10) 1 calc R U P A 2
C75 C 0.2677(4) 0.0142(4) 0.2695(3) 0.0501(15) Uani 1 1 d D . . . .
C76 C 0.2783(4) 0.1539(4) 0.2908(4) 0.0436(14) Uani 1 1 d D . . . .
H76 H 0.3420 0.1743 0.2979 0.052 Uiso 0.4499(10) 1 calc R U P A 2
Pd1A Pd 0.40566(5) 0.18888(5) 0.31202(4) 0.0321(2) Uani 0.5501(10) 1 d D . P A
1
Pd2A Pd 0.29275(5) 0.26992(5) -0.16209(4) 0.0344(2) Uani 0.5501(10) 1 d D . P A
1
N1A N 0.5507(10) 0.2256(9) 0.3455(10) 0.044(3) Uani 0.5501(10) 1 d . . P A 1
N4A N 0.3216(8) 0.2324(7) -0.2580(8) 0.037(3) Uani 0.5501(10) 1 d D . P A 1
N7A N 0.4008(7) 0.3120(7) 0.3274(8) 0.033(3) Uani 0.5501(10) 1 d D . P A 1
N10A N -0.1913(8) -0.3215(8) 0.2102(8) 0.035(3) Uani 0.5501(10) 1 d . . P A 1
C1A C 0.6142(8) 0.2548(10) 0.4308(8) 0.065(6) Uani 0.5501(10) 1 d DG . P A 1
C2A C 0.5952(10) 0.2744(11) 0.4950(9) 0.069(5) Uani 0.5501(10) 1 d DG . P A 1
H2A H 0.5335 0.2683 0.4843 0.083 Uiso 0.5501(10) 1 calc R U P A 1
C3A C 0.6661(13) 0.3024(12) 0.5735(9) 0.077(6) Uani 0.5501(10) 1 d DG U P A 1
H3A H 0.6530 0.3157 0.6172 0.093 Uiso 0.5501(10) 1 calc R U P A 1
C4A C 0.7549(13) 0.3116(18) 0.5905(7) 0.113(5) Uani 0.5501(10) 1 d DG . P A 1
H4A H 0.8038 0.3311 0.6453 0.136 Uiso 0.5501(10) 1 calc R U P A 1
C5A C 0.7716(9) 0.2925(16) 0.5279(7) 0.148(19) Uani 0.5501(10) 1 d DG . P A 1
H5A H 0.8339 0.2991 0.5402 0.178 Uiso 0.5501(10) 1 calc R U P A 1
C6A C 0.7040(7) 0.2635(9) 0.4462(7) 0.058(2) Uani 0.5501(10) 1 d DG U P A 1
C7A C 0.7026(9) 0.2378(13) 0.3657(8) 0.056(8) Uani 0.5501(10) 1 d DG . P A 1
C8A C 0.783(2) 0.3149(17) 0.359(2) 0.087(11) Uani 0.5501(10) 1 d D . P A 1
H8A1 H 0.7704 0.3662 0.3600 0.130 Uiso 0.5501(10) 1 calc R U P A 1
H8A2 H 0.7839 0.2951 0.3086 0.130 Uiso 0.5501(10) 1 calc R U P A 1
H8A3 H 0.8455 0.3322 0.4060 0.130 Uiso 0.5501(10) 1 calc R U P A 1
C9A C 0.7054(19) 0.1482(15) 0.3598(15) 0.063(6) Uani 0.5501(10) 1 d D . P A 1
H9A1 H 0.7636 0.1566 0.4064 0.094 Uiso 0.5501(10) 1 calc R U P A 1
H9A2 H 0.7063 0.1273 0.3090 0.094 Uiso 0.5501(10) 1 calc R U P A 1
H9A3 H 0.6482 0.1037 0.3601 0.094 Uiso 0.5501(10) 1 calc R U P A 1
C22A C 0.4015(13) 0.1739(11) -0.3103(10) 0.044(6) Uani 0.5501(10) 1 d D . P A 1
C23A C 0.5074(13) 0.2396(18) -0.2852(19) 0.048(5) Uani 0.5501(10) 1 d D . P A 1
H23A H 0.5168 0.3009 -0.2742 0.072 Uiso 0.5501(10) 1 calc R U P A 1
H23B H 0.5219 0.2259 -0.3296 0.072 Uiso 0.5501(10) 1 calc R U P A 1
H23C H 0.5505 0.2336 -0.2360 0.072 Uiso 0.5501(10) 1 calc R U P A 1
C24A C 0.3913(12) 0.0788(9) -0.3287(13) 0.037(4) Uani 0.5501(10) 1 d D . P A 1
H24A H 0.4364 0.0739 -0.2800 0.055 Uiso 0.5501(10) 1 calc R U P A 1
H24B H 0.4057 0.0675 -0.3736 0.055 Uiso 0.5501(10) 1 calc R U P A 1
H24C H 0.3251 0.0348 -0.3442 0.055 Uiso 0.5501(10) 1 calc R U P A 1
C25A C 0.3251(12) 0.1836(8) -0.3775(12) 0.047(6) Uani 0.5501(10) 1 d D . P A 1
C26A C 0.3035(14) 0.1638(12) -0.4593(11) 0.064(6) Uani 0.5501(10) 1 d D . P A 1
H26A H 0.3369 0.1418 -0.4794 0.076 Uiso 0.5501(10) 1 calc R U P A 1
C27A C 0.2306(16) 0.1783(11) -0.5082(14) 0.069(8) Uani 0.5501(10) 1 d D U P A 1
H27A H 0.2125 0.1659 -0.5647 0.083 Uiso 0.5501(10) 1 calc R U P A 1
C28A C 0.1804(13) 0.2115(9) -0.4773(12) 0.063(6) Uani 0.5501(10) 1 d D . P A 1
H28A H 0.1298 0.2209 -0.5129 0.075 Uiso 0.5501(10) 1 calc R U P A 1
C29A C 0.2074(10) 0.2301(9) -0.3932(9) 0.047(4) Uani 0.5501(10) 1 d D . P A 1
H29A H 0.1762 0.2522 -0.3701 0.056 Uiso 0.5501(10) 1 calc R U P A 1
C30A C 0.2824(12) 0.2142(10) -0.3460(9) 0.047(5) Uani 0.5501(10) 1 d D . P A 1
C32A C 0.3623(12) 0.2605(13) -0.0040(11) 0.037(3) Uani 0.5501(10) 1 d D U P A 1
C33A C 0.2967(10) 0.2872(9) -0.0505(7) 0.044(4) Uani 0.5501(10) 1 d D . P A 1
C34A C 0.2491(9) 0.3117(9) -0.0139(8) 0.069(5) Uani 0.5501(10) 1 d D . P A 1
H34A H 0.2037 0.3304 -0.0428 0.083 Uiso 0.5501(10) 1 calc R U P A 1
C35A C 0.2674(11) 0.3093(11) 0.0654(10) 0.079(9) Uani 0.5501(10) 1 d D . P A 1
H35A H 0.2338 0.3266 0.0891 0.095 Uiso 0.5501(10) 1 calc R U P A 1
C36A C 0.3322(11) 0.2828(11) 0.1102(8) 0.063(5) Uani 0.5501(10) 1 d D . P A 1
H36A H 0.3436 0.2814 0.1637 0.075 Uiso 0.5501(10) 1 calc R U P A 1
C37A C 0.3804(14) 0.2582(13) 0.0739(11) 0.035(5) Uani 0.5501(10) 1 d D U P A 1
C39A C 0.4666(9) 0.4050(8) 0.3444(5) 0.038(3) Uani 0.5501(10) 1 d D . P A 1
C40A C 0.5584(7) 0.4361(8) 0.3539(5) 0.048(3) Uani 0.5501(10) 1 d D . P A 1
H40A H 0.5873 0.3986 0.3529 0.057 Uiso 0.5501(10) 1 calc R U P A 1
C41A C 0.6071(9) 0.5295(9) 0.3656(6) 0.058(3) Uani 0.5501(10) 1 d D . P A 1
H41A H 0.6710 0.5555 0.3726 0.070 Uiso 0.5501(10) 1 calc R U P A 1
C42A C 0.5641(18) 0.5836(16) 0.3670(10) 0.089(4) Uani 0.5501(10) 1 d D . P A 1
H42A H 0.5979 0.6455 0.3748 0.106 Uiso 0.5501(10) 1 calc R U P A 1
C43A C 0.4688(8) 0.5444(8) 0.3567(8) 0.063(4) Uani 0.5501(10) 1 d D . P A 1
H43A H 0.4384 0.5805 0.3577 0.075 Uiso 0.5501(10) 1 calc R U P A 1
C44A C 0.4212(10) 0.4568(12) 0.3455(6) 0.046(5) Uani 0.5501(10) 1 d D . P A 1
C45A C 0.3215(10) 0.3999(7) 0.3331(8) 0.050(5) Uani 0.5501(10) 1 d D . P A 1
C46A C 0.3130(11) 0.4199(10) 0.4114(9) 0.057(4) Uani 0.5501(10) 1 d D . P A 1
H46A H 0.3631 0.4149 0.4561 0.085 Uiso 0.5501(10) 1 calc R U P A 1
H46B H 0.2493 0.3769 0.4025 0.085 Uiso 0.5501(10) 1 calc R U P A 1
H46C H 0.3211 0.4805 0.4254 0.085 Uiso 0.5501(10) 1 calc R U P A 1
C47A C 0.2428(12) 0.3987(17) 0.2551(11) 0.069(5) Uani 0.5501(10) 1 d D . P A 1
H47A H 0.2438 0.4568 0.2636 0.104 Uiso 0.5501(10) 1 calc R U P A 1
H47B H 0.1794 0.3518 0.2430 0.104 Uiso 0.5501(10) 1 calc R U P A 1
H47C H 0.2556 0.3867 0.2092 0.104 Uiso 0.5501(10) 1 calc R U P A 1
C60A C -0.0792(14) -0.3715(9) 0.2235(13) 0.065(15) Uani 0.5501(10) 1 d D . P A
1
C61A C 0.010(2) -0.345(2) 0.3056(18) 0.085(7) Uani 0.5501(10) 1 d D U P A 1
H61A H 0.0049 -0.3141 0.3498 0.127 Uiso 0.5501(10) 1 calc R U P A 1
H61B H 0.0685 -0.3058 0.3037 0.127 Uiso 0.5501(10) 1 calc R U P A 1
H61C H 0.0133 -0.3992 0.3153 0.127 Uiso 0.5501(10) 1 calc R U P A 1
C62A C -0.0678(19) -0.4036(17) 0.1489(14) 0.051(5) Uani 0.5501(10) 1 d D . P A
1
H62A H -0.0547 -0.4543 0.1527 0.076 Uiso 0.5501(10) 1 calc R U P A 1
H62B H -0.0141 -0.3547 0.1480 0.076 Uiso 0.5501(10) 1 calc R U P A 1
H62C H -0.1274 -0.4220 0.0987 0.076 Uiso 0.5501(10) 1 calc R U P A 1
C63A C -0.1693(13) -0.4444(13) 0.2172(8) 0.061(3) Uani 0.5501(10) 1 d D . P A 1
C64A C -0.1935(14) -0.5317(12) 0.2180(12) 0.070(6) Uani 0.5501(10) 1 d D . P A
1
H64A H -0.1498 -0.5549 0.2231 0.084 Uiso 0.5501(10) 1 calc R U P A 1
C65A C -0.2836(15) -0.5838(12) 0.2109(13) 0.092(6) Uani 0.5501(10) 1 d D . P A
1
H65A H -0.3042 -0.6439 0.2110 0.110 Uiso 0.5501(10) 1 calc R U P A 1
C66A C -0.3417(15) -0.5440(14) 0.2037(11) 0.088(9) Uani 0.5501(10) 1 d D . P A
1
H66A H -0.4032 -0.5807 0.1988 0.106 Uiso 0.5501(10) 1 calc R U P A 1
C67A C -0.3231(11) -0.4601(11) 0.2028(11) 0.061(5) Uani 0.5501(10) 1 d D . P A
1
H67A H -0.3667 -0.4368 0.1978 0.073 Uiso 0.5501(10) 1 calc R U P A 1
C68A C -0.2310(14) -0.4117(10) 0.2100(11) 0.051(4) Uani 0.5501(10) 1 d D . P A
1
Pd1B Pd -0.17020(7) -0.16841(7) 0.26012(6) 0.0457(3) Uani 0.4499(10) 1 d D . P
A 2
Pd2B Pd 0.45030(7) 0.28197(8) 0.25159(7) 0.0518(4) Uani 0.4499(10) 1 d D . P A
2
N1B N 0.2925(12) 0.1944(10) -0.2814(12) 0.047(4) Uani 0.4499(10) 1 d . . P A 2
N4B N 0.5647(13) 0.2618(11) 0.3415(11) 0.057(6) Uani 0.4499(10) 1 d D . P A 2
N7B N -0.1679(11) -0.2900(10) 0.2390(12) 0.051(5) Uani 0.4499(10) 1 d D . P A 2
N10B N 0.4034(15) 0.3470(14) 0.3171(12) 0.056(5) Uani 0.4499(10) 1 d . . P A 2
C1B C 0.2768(17) 0.1948(12) -0.3627(14) 0.064(9) Uani 0.4499(10) 1 d D . P A 2
C2B C 0.2027(15) 0.2010(12) -0.4250(13) 0.066(7) Uani 0.4499(10) 1 d D . P A 2
H2B H 0.1549 0.2096 -0.4161 0.079 Uiso 0.4499(10) 1 calc R U P A 2
C3B C 0.2015(15) 0.1943(12) -0.4985(13) 0.058(8) Uani 0.4499(10) 1 d D . P A 2
H3B H 0.1521 0.1984 -0.5417 0.070 Uiso 0.4499(10) 1 calc R U P A 2
C4B C 0.2699(18) 0.1819(17) -0.5113(17) 0.104(14) Uani 0.4499(10) 1 d D . P A 2
H4B H 0.2679 0.1772 -0.5632 0.125 Uiso 0.4499(10) 1 calc R U P A 2
C5B C 0.3393(19) 0.1764(16) -0.4516(16) 0.086(11) Uani 0.4499(10) 1 d D . P A 2
H5B H 0.3861 0.1678 -0.4623 0.103 Uiso 0.4499(10) 1 calc R U P A 2
C6B C 0.3475(16) 0.1826(11) -0.3733(14) 0.047(8) Uani 0.4499(10) 1 d D . P A 2
C7B C 0.4157(19) 0.1781(15) -0.2959(14) 0.052(9) Uani 0.4499(10) 1 d D . P A 2
C8B C 0.402(3) 0.0800(19) -0.312(2) 0.119(17) Uani 0.4499(10) 1 d D U P A 2
H8B1 H 0.3531 0.0439 -0.3680 0.178 Uiso 0.4499(10) 1 calc R U P A 2
H8B2 H 0.3821 0.0536 -0.2741 0.178 Uiso 0.4499(10) 1 calc DR U P A 2
H8B3 H 0.4637 0.0816 -0.3026 0.178 Uiso 0.4499(10) 1 calc R U P A 2
C9B C 0.520(2) 0.249(3) -0.269(3) 0.111(19) Uani 0.4499(10) 1 d D . P A 2
H9B1 H 0.5356 0.2420 -0.3139 0.166 Uiso 0.4499(10) 1 calc R U P A 2
H9B2 H 0.5650 0.2412 -0.2219 0.166 Uiso 0.4499(10) 1 calc R U P A 2
H9B3 H 0.5270 0.3089 -0.2533 0.166 Uiso 0.4499(10) 1 calc R U P A 2
C22B C 0.6937(15) 0.2350(14) 0.3725(13) 0.055(8) Uani 0.4499(10) 1 d D . P A 2
C23B C 0.686(3) 0.1398(18) 0.366(2) 0.114(17) Uani 0.4499(10) 1 d D . P A 2
H23D H 0.6212 0.0977 0.3567 0.171 Uiso 0.4499(10) 1 calc R U P A 2
H23E H 0.7344 0.1421 0.4174 0.171 Uiso 0.4499(10) 1 calc R U P A 2
H23F H 0.6963 0.1200 0.3211 0.171 Uiso 0.4499(10) 1 calc R U P A 2
C24B C 0.783(3) 0.296(2) 0.367(3) 0.087(13) Uani 0.4499(10) 1 d D U P A 2
H24D H 0.7688 0.2836 0.3094 0.131 Uiso 0.4499(10) 1 calc R U P A 2
H24E H 0.8367 0.2852 0.3976 0.131 Uiso 0.4499(10) 1 calc R U P A 2
H24F H 0.8002 0.3585 0.3894 0.131 Uiso 0.4499(10) 1 calc R U P A 2
C25B C 0.6921(12) 0.2704(10) 0.4485(11) 0.058(2) Uani 0.4499(10) 1 d D . P A 2
C26B C 0.7615(18) 0.2913(16) 0.5271(11) 0.086(12) Uani 0.4499(10) 1 d D U P A 2
H26B H 0.8177 0.2847 0.5397 0.103 Uiso 0.4499(10) 1 calc R U P A 2
C27B C 0.741(2) 0.323(2) 0.5854(15) 0.113(5) Uani 0.4499(10) 1 d D . P A 2
H27B H 0.7865 0.3383 0.6409 0.136 Uiso 0.4499(10) 1 calc R U P A 2
C28B C 0.657(2) 0.3333(17) 0.5688(16) 0.115(12) Uani 0.4499(10) 1 d D U P A 2
H28B H 0.6466 0.3553 0.6117 0.138 Uiso 0.4499(10) 1 calc R U P A 2
C29B C 0.5898(18) 0.3098(15) 0.4856(13) 0.080(7) Uani 0.4499(10) 1 d D . P A 2
H29B H 0.5323 0.3149 0.4695 0.096 Uiso 0.4499(10) 1 calc R U P A 2
C30B C 0.6145(13) 0.2788(13) 0.4294(11) 0.054(6) Uani 0.4499(10) 1 d D . P A 2
C32B C 0.392(2) 0.257(2) 0.0865(16) 0.053(9) Uani 0.4499(10) 1 d D . P A 2
C33B C 0.3671(13) 0.2887(14) 0.1430(10) 0.053(5) Uani 0.4499(10) 1 d D . P A 2
C34B C 0.2961(14) 0.3160(15) 0.1136(11) 0.065(5) Uani 0.4499(10) 1 d D . P A 2
H34B H 0.2757 0.3374 0.1487 0.078 Uiso 0.4499(10) 1 calc R U P A 2
C35B C 0.2561(18) 0.311(2) 0.0311(14) 0.064(8) Uani 0.4499(10) 1 d D . P A 2
H35B H 0.2066 0.3278 0.0119 0.077 Uiso 0.4499(10) 1 calc R U P A 2
C36B C 0.2818(16) 0.2846(16) -0.0231(12) 0.062(6) Uani 0.4499(10) 1 d D . P A 2
H36B H 0.2559 0.2872 -0.0771 0.074 Uiso 0.4499(10) 1 calc R U P A 2
C37B C 0.3499(16) 0.2525(18) 0.0051(14) 0.037(3) Uani 0.4499(10) 1 d D . P A 2
C39B C -0.2254(17) -0.3844(12) 0.2256(17) 0.051(4) Uani 0.4499(10) 1 d D . P A
2
C40B C -0.3114(17) -0.4188(15) 0.2274(18) 0.086(9) Uani 0.4499(10) 1 d D . P A
2
H40B H -0.3385 -0.3834 0.2402 0.103 Uiso 0.4499(10) 1 calc R U P A 2
C41B C -0.3565(19) -0.514(2) 0.208(2) 0.106(16) Uani 0.4499(10) 1 d D . P A 2
H41B H -0.4212 -0.5438 0.1989 0.127 Uiso 0.4499(10) 1 calc R U P A 2
C42B C -0.313(2) -0.5662(18) 0.202(2) 0.092(6) Uani 0.4499(10) 1 d D . P A 2
H42B H -0.3403 -0.6275 0.1980 0.110 Uiso 0.4499(10) 1 calc R U P A 2
C43B C -0.2237(18) -0.5219(16) 0.201(2) 0.082(9) Uani 0.4499(10) 1 d D . P A 2
H43B H -0.1954 -0.5561 0.1879 0.099 Uiso 0.4499(10) 1 calc R U P A 2
C44B C -0.1783(17) -0.4333(17) 0.2171(15) 0.061(3) Uani 0.4499(10) 1 d D . P A
2
C45B C -0.0847(17) -0.3745(15) 0.2207(18) 0.057(16) Uani 0.4499(10) 1 d D . P A
2
C46B C 0.001(3) -0.371(3) 0.292(3) 0.085(7) Uani 0.4499(10) 1 d D . P A 2
H46D H -0.0082 -0.3679 0.3404 0.127 Uiso 0.4499(10) 1 calc R U P A 2
H46E H 0.0608 -0.3185 0.3036 0.127 Uiso 0.4499(10) 1 calc R U P A 2
H46F H 0.0069 -0.4252 0.2775 0.127 Uiso 0.4499(10) 1 calc R U P A 2
C47B C -0.089(3) -0.393(3) 0.136(2) 0.100(15) Uani 0.4499(10) 1 d D . P A 2
H47D H -0.1160 -0.4580 0.1117 0.150 Uiso 0.4499(10) 1 calc R U P A 2
H47E H -0.0232 -0.3630 0.1425 0.150 Uiso 0.4499(10) 1 calc R U P A 2
H47F H -0.1290 -0.3716 0.1008 0.150 Uiso 0.4499(10) 1 calc R U P A 2
C60B C 0.3051(14) 0.3893(14) 0.3519(13) 0.070(9) Uani 0.4499(10) 1 d D U P A 2
C61B C 0.2893(17) 0.3867(14) 0.4288(14) 0.075(7) Uani 0.4499(10) 1 d D . P A 2
H61D H 0.3408 0.3800 0.4703 0.113 Uiso 0.4499(10) 1 calc R U P A 2
H61E H 0.2267 0.3361 0.4135 0.113 Uiso 0.4499(10) 1 calc R U P A 2
H61F H 0.2907 0.4425 0.4509 0.113 Uiso 0.4499(10) 1 calc R U P A 2
C62B C 0.2224(16) 0.399(2) 0.2829(17) 0.091(9) Uani 0.4499(10) 1 d D . P A 2
H62D H 0.2404 0.4626 0.2917 0.137 Uiso 0.4499(10) 1 calc R U P A 2
H62E H 0.1619 0.3684 0.2852 0.137 Uiso 0.4499(10) 1 calc R U P A 2
H62F H 0.2140 0.3726 0.2294 0.137 Uiso 0.4499(10) 1 calc R U P A 2
C63B C 0.3982(13) 0.4693(11) 0.3720(13) 0.066(5) Uani 0.4499(10) 1 d D . P A 2
C64B C 0.4366(16) 0.5604(12) 0.4093(18) 0.117(9) Uani 0.4499(10) 1 d D . P A 2
H64B H 0.4022 0.5819 0.4283 0.140 Uiso 0.4499(10) 1 calc R U P A 2
C65B C 0.5253(16) 0.6189(12) 0.4183(17) 0.111(8) Uani 0.4499(10) 1 d D . P A 2
H65B H 0.5556 0.6812 0.4454 0.133 Uiso 0.4499(10) 1 calc R U P A 2
C66B C 0.567(2) 0.5803(19) 0.385(2) 0.089(4) Uani 0.4499(10) 1 d D . P A 2
H66B H 0.6232 0.6208 0.3840 0.106 Uiso 0.4499(10) 1 calc R U P A 2
C67B C 0.5379(13) 0.4931(13) 0.3543(11) 0.081(6) Uani 0.4499(10) 1 d D . P A 2
H67B H 0.5746 0.4708 0.3396 0.097 Uiso 0.4499(10) 1 calc R U P A 2
C68B C 0.4465(15) 0.4390(13) 0.3464(13) 0.049(6) Uani 0.4499(10) 1 d D . P A 2
O1 O 0.0703(6) 0.1161(6) 0.0582(6) 0.090(3) Uani 0.6 1 d G . P . .
C77 C 0.1066(5) 0.0847(5) 0.0267(4) 0.069(3) Uani 0.6 1 d G . P . .
C78 C 0.0922(10) 0.0821(10) -0.0581(5) 0.133(9) Uani 0.6 1 d G . P . .
H78A H 0.0597 0.0198 -0.0925 0.200 Uiso 0.6 1 calc R U P . .
H78B H 0.1550 0.1141 -0.0563 0.200 Uiso 0.6 1 calc R U P . .
H78C H 0.0525 0.1106 -0.0807 0.200 Uiso 0.6 1 calc R U P . .
C79 C 0.1658(9) 0.0424(9) 0.0689(7) 0.086(4) Uani 0.6 1 d G . P . .
H79A H 0.1567 0.0323 0.1163 0.129 Uiso 0.6 1 calc R U P . .
H79B H 0.2341 0.0822 0.0870 0.129 Uiso 0.6 1 calc R U P . .
H79C H 0.1453 -0.0148 0.0310 0.129 Uiso 0.6 1 calc R U P . .
O2 O 0.3077(10) 0.5515(11) 0.0876(10) 0.158(8) Uani 0.5 1 d G . P . .
C80 C 0.3757(8) 0.5518(6) 0.0803(7) 0.088(5) Uani 0.5 1 d G . P . .
C81 C 0.3869(14) 0.5604(14) 0.0054(9) 0.151(10) Uani 0.5 1 d G U P . .
H81A H 0.3286 0.5142 -0.0429 0.227 Uiso 0.5 1 calc R U P . .
H81B H 0.4427 0.5533 0.0096 0.227 Uiso 0.5 1 calc R U P . .
H81C H 0.3966 0.6195 0.0007 0.227 Uiso 0.5 1 calc R U P . .
C82 C 0.4526(11) 0.5400(12) 0.1445(10) 0.119(8) Uani 0.5 1 d G U P . .
H82A H 0.5163 0.5876 0.1579 0.178 Uiso 0.5 1 calc R U P . .
H82B H 0.4475 0.4818 0.1239 0.178 Uiso 0.5 1 calc R U P . .
H82C H 0.4443 0.5428 0.1936 0.178 Uiso 0.5 1 calc R U P . .
O3 O 0.0607(5) 0.8041(3) 0.4733(5) 0.121(3) Uani 1 1 d G . . . .
C83 C 0.0968(3) 0.8808(3) 0.4733(3) 0.080(2) Uani 1 1 d G . . . .
C84 C 0.0636(6) 0.9458(4) 0.4940(6) 0.106(3) Uani 1 1 d G U . . .
H84A H 0.0192 0.9490 0.4436 0.158 Uiso 1 1 calc R U . . .
H84B H 0.1195 1.0050 0.5257 0.158 Uiso 1 1 calc R U . . .
H84C H 0.0304 0.9258 0.5262 0.158 Uiso 1 1 calc R U . . .
C85 C 0.1753(5) 0.9161(5) 0.4492(5) 0.087(3) Uani 1 1 d G . . . .
H85A H 0.1925 0.8695 0.4374 0.130 Uiso 1 1 calc R U . . .
H85B H 0.2320 0.9680 0.4940 0.130 Uiso 1 1 calc R U . . .
H85C H 0.1524 0.9339 0.4005 0.130 Uiso 1 1 calc R U . . .
O4 O 0.9485(15) 0.2090(12) 0.0987(11) 0.160(10) Uani 0.4 1 d G . P . .
C86 C 0.9685(10) 0.2545(10) 0.0570(9) 0.111(9) Uani 0.4 1 d G . P . .
C87 C 0.946(2) 0.2148(16) -0.0289(10) 0.126(11) Uani 0.4 1 d G . P . .
H87A H 0.9601 0.1644 -0.0320 0.189 Uiso 0.4 1 calc R U P . .
H87B H 0.9858 0.2602 -0.0450 0.189 Uiso 0.4 1 calc R U P . .
H87C H 0.8777 0.1938 -0.0657 0.189 Uiso 0.4 1 calc R U P . .
C88 C 1.021(2) 0.3548(10) 0.0892(14) 0.159(13) Uani 0.4 1 d G U P . .
H88A H 1.0019 0.3752 0.1279 0.239 Uiso 0.4 1 calc R U P . .
H88B H 1.0047 0.3789 0.0438 0.239 Uiso 0.4 1 calc R U P . .
H88C H 1.0907 0.3757 0.1168 0.239 Uiso 0.4 1 calc R U P . .
O5 O 0.1612(15) 0.6380(10) 0.1950(10) 0.096(7) Uani 0.3 1 d G . P . .
C89 C 0.1591(11) 0.6003(9) 0.1344(10) 0.060(6) Uani 0.3 1 d G . P . .
C90 C 0.190(2) 0.6490(18) 0.0808(17) 0.131(14) Uani 0.3 1 d G U P . .
H90A H 0.1503 0.6773 0.0589 0.197 Uiso 0.3 1 calc R U P . .
H90B H 0.1834 0.6065 0.0357 0.197 Uiso 0.3 1 calc R U P . .
H90C H 0.2581 0.6948 0.1128 0.197 Uiso 0.3 1 calc R U P . .
C91 C 0.121(3) 0.5010(10) 0.106(2) 0.151(17) Uani 0.3 1 d G U P . .
H91A H 0.1256 0.4839 0.0565 0.226 Uiso 0.15 1 calc R U P . .
H91B H 0.1593 0.4836 0.1489 0.226 Uiso 0.15 1 calc R U P . .
H91C H 0.0535 0.4707 0.0946 0.226 Uiso 0.15 1 calc R U P . .
H91D H 0.1000 0.4749 0.1435 0.226 Uiso 0.15 1 calc R U P . .
H91E H 0.0663 0.4752 0.0511 0.226 Uiso 0.15 1 calc R U P . .
H91F H 0.1721 0.4881 0.1054 0.226 Uiso 0.15 1 calc R U P . .
O6 O 0.5389(17) 0.9223(14) 0.4705(14) 0.122(8) Uani 0.3 1 d G U P B -1
C92 C 0.5115(12) 0.9735(12) 0.4892(10) 0.047(5) Uani 0.3 1 d G U P B -1
C93 C 0.574(2) 1.0730(11) 0.521(2) 0.077(11) Uani 0.3 1 d G U P B -1
H93A H 0.6267 1.0895 0.5761 0.115 Uiso 0.3 1 calc R U P B -1
H93B H 0.5353 1.1022 0.5242 0.115 Uiso 0.3 1 calc R U P B -1
H93C H 0.6010 1.0924 0.4850 0.115 Uiso 0.3 1 calc R U P B -1
C94 C 0.4136(15) 0.941(2) 0.485(2) 0.086(13) Uani 0.3 1 d G U P B -1
H94A H 0.3808 0.9715 0.4538 0.130 Uiso 0.3 1 calc R U P B -1
H94B H 0.4208 0.9546 0.5399 0.130 Uiso 0.3 1 calc R U P B -1
H94C H 0.3755 0.8766 0.4571 0.130 Uiso 0.3 1 calc R U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0076 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0132 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3262 1.3024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.7913 1.1817 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N5 Ni1 N6 85.1(2) . .
N5 Ni1 N2 178.3(2) . .
N6 Ni1 N2 93.8(2) . .
N5 Ni1 N3 93.7(2) . .
N6 Ni1 N3 178.7(2) . .
N2 Ni1 N3 87.4(2) . .
N12 Ni2 N9 177.1(2) . .
N12 Ni2 N8 93.3(2) . .
N9 Ni2 N8 86.6(2) . .
N12 Ni2 N11 86.1(2) . .
N9 Ni2 N11 93.9(2) . .
N8 Ni2 N11 179.5(2) . .
C12 N2 C13 123.3(5) . .
C12 N2 Ni1 125.9(4) . .
C13 N2 Ni1 110.8(4) . .
C19 N3 C18 120.7(5) . .
C19 N3 Ni1 127.2(4) . .
C18 N3 Ni1 112.1(4) . .
C32A N5 C31 113.7(9) . .
C31 N5 C37B 119.1(10) . .
C32A N5 Ni1 117.1(8) . .
C31 N5 Ni1 129.2(4) . .
C37B N5 Ni1 111.5(9) . .
C38 N6 C32B 114.0(12) . .
C38 N6 C37A 120.0(8) . .
C38 N6 Ni1 129.1(4) . .
C32B N6 Ni1 116.7(11) . .
C37A N6 Ni1 110.7(7) . .
C50 N8 C51 121.1(5) . .
C50 N8 Ni2 126.9(4) . .
C51 N8 Ni2 112.0(4) . .
C57 N9 C56 120.0(5) . .
C57 N9 Ni2 126.7(4) . .
C56 N9 Ni2 113.3(4) . .
C69 N11 C70 121.0(5) . .
C69 N11 Ni2 126.9(4) . .
C70 N11 Ni2 112.1(4) . .
C76 N12 C75 116.7(5) . .
C76 N12 Ni2 129.6(4) . .
C75 N12 Ni2 113.6(4) . .
N4B C10 C11 116.1(10) . .
N1A C10 C11 122.6(8) . .
N4B C10 C22B 109.8(14) . .
C11 C10 C22B 132.0(10) . .
N1A C10 C7A 113.0(10) . .
C11 C10 C7A 124.1(7) . .
C12 C11 C38 121.9(6) . .
C12 C11 C10 124.0(5) . .
C38 C11 C10 114.0(5) . .
N2 C12 C11 126.3(6) . .
N2 C12 H12 116.9 . .
C11 C12 H12 116.9 . .
C18 C13 C14 120.3(6) . .
C18 C13 N2 115.3(5) . .
C14 C13 N2 124.4(7) . .
C15 C14 C13 118.9(8) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C16 C15 C14 121.3(7) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C15 C16 C17 119.7(7) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C18 120.2(8) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C13 C18 C17 119.7(6) . .
C13 C18 N3 113.9(6) . .
C17 C18 N3 126.3(7) . .
N3 C19 C20 125.0(6) . .
N3 C19 H19 117.5 . .
C20 C19 H19 117.5 . .
C19 C20 C21 124.7(6) . .
C19 C20 C31 121.6(6) . .
C21 C20 C31 113.5(5) . .
N4A C21 C20 114.6(8) . .
N1B C21 C20 124.0(10) . .
N1B C21 C7B 111.4(14) . .
C20 C21 C7B 123.0(11) . .
N4A C21 C22A 113.1(10) . .
C20 C21 C22A 131.8(9) . .
N5 C31 C20 123.2(5) . .
N5 C31 Pd2A 118.7(4) . .
C20 C31 Pd2A 118.1(4) . .
N5 C31 H31 118.4 . .
C20 C31 H31 118.4 . .
N6 C38 C11 122.5(5) . .
N6 C38 Pd2B 118.3(4) . .
C11 C38 Pd2B 119.0(4) . .
N6 C38 H38 118.8 . .
C11 C38 H38 118.8 . .
N7A C48 C49 111.4(6) . .
N10B C48 C49 135.3(10) . .
N7A C48 C45A 114.5(8) . .
C49 C48 C45A 134.1(7) . .
N10B C48 C60B 105.3(11) . .
C49 C48 C60B 119.4(8) . .
C50 C49 C76 122.5(5) . .
C50 C49 C48 124.2(5) . .
C76 C49 C48 113.2(5) . .
N8 C50 C49 124.1(5) . .
N8 C50 H50 118.0 . .
C49 C50 H50 118.0 . .
C52 C51 C56 118.7(5) . .
C52 C51 N8 127.7(5) . .
C56 C51 N8 113.5(5) . .
C53 C52 C51 118.9(6) . .
C53 C52 H52 120.5 . .
C51 C52 H52 120.5 . .
C52 C53 C54 119.5(7) . .
C52 C53 H53 120.3 . .
C54 C53 H53 120.3 . .
C55 C54 C53 123.3(6) . .
C55 C54 H54 118.3 . .
C53 C54 H54 118.3 . .
C56 C55 C54 114.8(6) . .
C56 C55 Pd1B 99.4(5) . .
C54 C55 Pd1B 145.2(5) . .
C56 C55 H55 122.6 . .
C54 C55 H55 122.6 . .
C55 C56 C51 124.7(6) . .
C55 C56 N9 120.7(6) . .
C51 C56 N9 114.6(5) . .
N9 C57 C58 127.6(5) . .
N9 C57 Pd1B 114.6(4) . .
C58 C57 Pd1B 117.6(4) . .
N9 C57 H57 116.2 . .
C58 C57 H57 116.2 . .
C57 C58 C69 120.5(6) . .
C57 C58 C59 117.1(6) . .
C69 C58 C59 122.4(6) . .
N7B C59 C58 108.5(9) . .
N10A C59 C58 125.5(8) . .
N7B C59 C45B 120.2(13) . .
C58 C59 C45B 129.8(10) . .
N10A C59 C60A 107.1(9) . .
C58 C59 C60A 127.3(8) . .
N11 C69 C58 124.3(6) . .
N11 C69 H69 117.8 . .
C58 C69 H69 117.8 . .
C75 C70 C71 118.4(5) . .
C75 C70 N11 113.0(5) . .
C71 C70 N11 128.6(5) . .
C72 C71 C70 118.8(6) . .
C72 C71 H71 120.6 . .
C70 C71 H71 120.6 . .
C71 C72 C73 121.1(6) . .
C71 C72 H72 119.5 . .
C73 C72 H72 119.5 . .
C74 C73 C72 120.2(6) . .
C74 C73 H73 119.9 . .
C72 C73 H73 119.9 . .
C73 C74 C75 118.9(6) . .
C73 C74 Pd1A 140.2(5) . .
C75 C74 Pd1A 100.8(4) . .
C73 C74 H74 120.6 . .
C75 C74 H74 120.6 . .
C74 C75 C70 122.6(5) . .
C74 C75 N12 122.2(6) . .
C70 C75 N12 115.1(5) . .
N12 C76 C49 123.5(5) . .
N12 C76 Pd1A 115.2(4) . .
C49 C76 Pd1A 121.1(4) . .
N12 C76 H76 118.2 . .
C49 C76 H76 118.2 . .
C76 Pd1A N1A 175.0(5) . .
C76 Pd1A N7A 76.9(3) . .
N1A Pd1A N7A 104.6(5) . .
C76 Pd1A C74 84.7(3) . .
N1A Pd1A C74 94.0(4) . .
N7A Pd1A C74 161.3(3) . .
C31 Pd2A C33A 80.5(4) . .
C31 Pd2A N4A 78.8(4) . .
C33A Pd2A N4A 159.3(5) . .
C31 Pd2A N10A 174.9(4) . 2
C33A Pd2A N10A 94.4(5) . 2
N4A Pd2A N10A 106.3(4) . 2
C10 N1A C1A 106.8(11) . .
C10 N1A Pd1A 137.0(11) . .
C1A N1A Pd1A 116.0(9) . .
C21 N4A C30A 103.6(12) . .
C21 N4A Pd2A 114.6(8) . .
C30A N4A Pd2A 140.1(11) . .
C48 N7A C39A 106.5(9) . .
C48 N7A Pd1A 117.2(7) . .
C39A N7A Pd1A 136.3(8) . .
C59 N10A C68A 110.2(12) . .
C59 N10A Pd2A 131.5(9) . 2
C68A N10A Pd2A 116.7(11) . 2
C6A C1A C2A 120.5 . .
C6A C1A N1A 111.6(8) . .
C2A C1A N1A 127.9(8) . .
C3A C2A C1A 119.4 . .
C3A C2A H2A 120.3 . .
C1A C2A H2A 120.3 . .
C4A C3A C2A 121.4 . .
C4A C3A H3A 119.3 . .
C2A C3A H3A 119.3 . .
C5A C4A C3A 118.2 . .
C5A C4A H4A 120.9 . .
C3A C4A H4A 120.9 . .
C4A C5A C6A 124.4 . .
C4A C5A H5A 117.8 . .
C6A C5A H5A 117.8 . .
C1A C6A C5A 116.1 . .
C1A C6A C7A 108.3 . .
C5A C6A C7A 135.6 . .
C6A C7A C10 99.2(6) . .
C6A C7A C8A 110.9(12) . .
C10 C7A C8A 111.1(18) . .
C6A C7A C9A 104.3(11) . .
C10 C7A C9A 112.2(13) . .
C8A C7A C9A 117.4(16) . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C7A C9A H9A1 109.5 . .
C7A C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C7A C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
C25A C22A C21 98.8(12) . .
C25A C22A C23A 116.4(11) . .
C21 C22A C23A 108.9(18) . .
C25A C22A C24A 113.1(12) . .
C21 C22A C24A 112.8(13) . .
C23A C22A C24A 106.7(14) . .
C22A C23A H23A 109.5 . .
C22A C23A H23B 109.5 . .
H23A C23A H23B 109.5 . .
C22A C23A H23C 109.5 . .
H23A C23A H23C 109.5 . .
H23B C23A H23C 109.5 . .
C22A C24A H24A 109.5 . .
C22A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C22A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C30A C25A C26A 125.5(17) . .
C30A C25A C22A 108.3(15) . .
C26A C25A C22A 126.2(17) . .
C27A C26A C25A 114.8(19) . .
C27A C26A H26A 122.6 . .
C25A C26A H26A 122.6 . .
C26A C27A C28A 122(2) . .
C26A C27A H27A 118.8 . .
C28A C27A H27A 118.8 . .
C29A C28A C27A 119(2) . .
C29A C28A H28A 120.5 . .
C27A C28A H28A 120.5 . .
C30A C29A C28A 116.2(15) . .
C30A C29A H29A 121.9 . .
C28A C29A H29A 121.9 . .
C25A C30A C29A 122.1(15) . .
C25A C30A N4A 114.3(16) . .
C29A C30A N4A 123.6(17) . .
N5 C32A C37A 115.7(15) . .
N5 C32A C33A 120.6(14) . .
C37A C32A C33A 123.3(16) . .
C34A C33A C32A 116.2(12) . .
C34A C33A Pd2A 137.2(9) . .
C32A C33A Pd2A 106.4(10) . .
C33A C34A C35A 120.6(12) . .
C33A C34A H34A 119.7 . .
C35A C34A H34A 119.7 . .
C36A C35A C34A 122.3(14) . .
C36A C35A H35A 118.8 . .
C34A C35A H35A 118.8 . .
C35A C36A C37A 117.4(13) . .
C35A C36A H36A 121.3 . .
C37A C36A H36A 121.3 . .
C32A C37A C36A 120.2(16) . .
C32A C37A N6 111.0(14) . .
C36A C37A N6 128.8(14) . .
C40A C39A C44A 125.0(13) . .
C40A C39A N7A 124.9(12) . .
C44A C39A N7A 110.0(12) . .
C39A C40A C41A 114.5(12) . .
C39A C40A H40A 122.7 . .
C41A C40A H40A 122.7 . .
C42A C41A C40A 122.2(15) . .
C42A C41A H41A 118.9 . .
C40A C41A H41A 118.9 . .
C41A C42A C43A 118.5(19) . .
C41A C42A H42A 120.7 . .
C43A C42A H42A 120.7 . .
C44A C43A C42A 120.7(14) . .
C44A C43A H43A 119.7 . .
C42A C43A H43A 119.7 . .
C43A C44A C39A 119.0(13) . .
C43A C44A C45A 131.1(13) . .
C39A C44A C45A 109.9(14) . .
C44A C45A C48 99.0(10) . .
C44A C45A C46A 112.1(9) . .
C48 C45A C46A 107.3(9) . .
C44A C45A C47A 112.0(10) . .
C48 C45A C47A 109.0(12) . .
C46A C45A C47A 115.9(13) . .
C45A C46A H46A 109.5 . .
C45A C46A H46B 109.5 . .
H46A C46A H46B 109.5 . .
C45A C46A H46C 109.5 . .
H46A C46A H46C 109.5 . .
H46B C46A H46C 109.5 . .
C45A C47A H47A 109.5 . .
C45A C47A H47B 109.5 . .
H47A C47A H47B 109.5 . .
C45A C47A H47C 109.5 . .
H47A C47A H47C 109.5 . .
H47B C47A H47C 109.5 . .
C63A C60A C59 103.0(12) . .
C63A C60A C61A 111.8(15) . .
C59 C60A C61A 106.5(17) . .
C63A C60A C62A 107.8(12) . .
C59 C60A C62A 114.6(14) . .
C61A C60A C62A 112.9(18) . .
C60A C61A H61A 109.5 . .
C60A C61A H61B 109.5 . .
H61A C61A H61B 109.5 . .
C60A C61A H61C 109.5 . .
H61A C61A H61C 109.5 . .
H61B C61A H61C 109.5 . .
C60A C62A H62A 109.5 . .
C60A C62A H62B 109.5 . .
H62A C62A H62B 109.5 . .
C60A C62A H62C 109.5 . .
H62A C62A H62C 109.5 . .
H62B C62A H62C 109.5 . .
C68A C63A C64A 121.1(15) . .
C68A C63A C60A 107.7(16) . .
C64A C63A C60A 131.2(17) . .
C65A C64A C63A 117.7(16) . .
C65A C64A H64A 121.1 . .
C63A C64A H64A 121.1 . .
C66A C65A C64A 116.7(16) . .
C66A C65A H65A 121.6 . .
C64A C65A H65A 121.6 . .
C67A C66A C65A 128.8(18) . .
C67A C66A H66A 115.6 . .
C65A C66A H66A 115.6 . .
C66A C67A C68A 111.2(16) . .
C66A C67A H67A 124.4 . .
C68A C67A H67A 124.4 . .
C63A C68A C67A 124.5(16) . .
C63A C68A N10A 111.3(15) . .
C67A C68A N10A 124.2(16) . .
C57 Pd1B N7B 79.0(4) . .
C57 Pd1B N1B 174.8(5) . 2
N7B Pd1B N1B 105.8(5) . 2
C57 Pd1B C55 84.4(3) . .
N7B Pd1B C55 162.4(4) . .
N1B Pd1B C55 91.0(5) 2 .
C38 Pd2B C33B 80.5(6) . .
C38 Pd2B N10B 173.7(5) . .
C33B Pd2B N10B 93.8(7) . .
C38 Pd2B N4B 78.1(4) . .
C33B Pd2B N4B 158.2(6) . .
N10B Pd2B N4B 107.4(6) . .
C21 N1B C1B 108.2(17) . .
C21 N1B Pd1B 135.2(13) . 2
C1B N1B Pd1B 115.7(14) . 2
C10 N4B C30B 107.8(15) . .
C10 N4B Pd2B 112.8(11) . .
C30B N4B Pd2B 139.3(12) . .
C59 N7B C39B 100.9(14) . .
C59 N7B Pd1B 117.4(10) . .
C39B N7B Pd1B 141.3(13) . .
C48 N10B C68B 111.2(16) . .
C48 N10B Pd2B 125.7(14) . .
C68B N10B Pd2B 121.3(14) . .
C6B C1B C2B 122.7(19) . .
C6B C1B N1B 107.5(19) . .
C2B C1B N1B 130(2) . .
C3B C2B C1B 117.8(17) . .
C3B C2B H2B 121.1 . .
C1B C2B H2B 121.1 . .
C2B C3B C4B 121(2) . .
C2B C3B H3B 119.4 . .
C4B C3B H3B 119.4 . .
C5B C4B C3B 120(2) . .
C5B C4B H4B 120.0 . .
C3B C4B H4B 120.0 . .
C4B C5B C6B 124(2) . .
C4B C5B H5B 118.2 . .
C6B C5B H5B 118.2 . .
C1B C6B C5B 114.7(18) . .
C1B C6B C7B 110.1(18) . .
C5B C6B C7B 135(2) . .
C21 C7B C6B 101.3(16) . .
C21 C7B C9B 113(3) . .
C6B C7B C9B 110(2) . .
C21 C7B C8B 111(2) . .
C6B C7B C8B 108.1(17) . .
C9B C7B C8B 113(2) . .
C7B C8B H8B1 109.5 . .
C7B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C7B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C7B C9B H9B1 109.5 . .
C7B C9B H9B2 109.5 . .
H9B1 C9B H9B2 109.5 . .
C7B C9B H9B3 109.5 . .
H9B1 C9B H9B3 109.5 . .
H9B2 C9B H9B3 109.5 . .
C10 C22B C25B 101.7(13) . .
C10 C22B C24B 113(2) . .
C25B C22B C24B 113.5(18) . .
C10 C22B C23B 108.5(19) . .
C25B C22B C23B 109.2(17) . .
C24B C22B C23B 110(2) . .
C22B C23B H23D 109.5 . .
C22B C23B H23E 109.5 . .
H23D C23B H23E 109.5 . .
C22B C23B H23F 109.5 . .
H23D C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
C22B C24B H24D 109.5 . .
C22B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C22B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C30B C25B C26B 124.8(16) . .
C30B C25B C22B 109.4(13) . .
C26B C25B C22B 125.8(15) . .
C27B C26B C25B 113.4(18) . .
C27B C26B H26B 123.3 . .
C25B C26B H26B 123.3 . .
C26B C27B C28B 125(2) . .
C26B C27B H27B 117.5 . .
C28B C27B H27B 117.5 . .
C29B C28B C27B 117(2) . .
C29B C28B H28B 121.4 . .
C27B C28B H28B 121.4 . .
C30B C29B C28B 115.1(18) . .
C30B C29B H29B 122.5 . .
C28B C29B H29B 122.5 . .
C25B C30B C29B 124.6(15) . .
C25B C30B N4B 109.5(15) . .
C29B C30B N4B 125.4(17) . .
N6 C32B C37B 116(2) . .
N6 C32B C33B 120.7(19) . .
C37B C32B C33B 123(2) . .
C34B C33B C32B 116.9(15) . .
C34B C33B Pd2B 136.7(13) . .
C32B C33B Pd2B 106.4(14) . .
C35B C34B C33B 118.4(16) . .
C35B C34B H34B 120.8 . .
C33B C34B H34B 120.8 . .
C36B C35B C34B 125.7(18) . .
C36B C35B H35B 117.2 . .
C34B C35B H35B 117.2 . .
C35B C36B C37B 116.2(15) . .
C35B C36B H36B 121.9 . .
C37B C36B H36B 121.9 . .
C32B C37B C36B 119.9(19) . .
C32B C37B N5 109.2(19) . .
C36B C37B N5 130.0(18) . .
C40B C39B C44B 124.6(18) . .
C40B C39B N7B 123.5(19) . .
C44B C39B N7B 111.7(18) . .
C39B C40B C41B 112.8(19) . .
C39B C40B H40B 123.6 . .
C41B C40B H40B 123.6 . .
C42B C41B C40B 125(2) . .
C42B C41B H41B 117.6 . .
C40B C41B H41B 117.6 . .
C41B C42B C43B 115(2) . .
C41B C42B H42B 122.3 . .
C43B C42B H42B 122.3 . .
C44B C43B C42B 122.0(19) . .
C44B C43B H43B 119.0 . .
C42B C43B H43B 119.0 . .
C43B C44B C39B 119.0(18) . .
C43B C44B C45B 130(2) . .
C39B C44B C45B 110.6(18) . .
C44B C45B C59 95.0(14) . .
C44B C45B C46B 112(2) . .
C59 C45B C46B 118(2) . .
C44B C45B C47B 112(2) . .
C59 C45B C47B 101(2) . .
C46B C45B C47B 116(2) . .
C45B C46B H46D 109.5 . .
C45B C46B H46E 109.5 . .
H46D C46B H46E 109.5 . .
C45B C46B H46F 109.5 . .
H46D C46B H46F 109.5 . .
H46E C46B H46F 109.5 . .
C45B C47B H47D 109.5 . .
C45B C47B H47E 109.5 . .
H47D C47B H47E 109.5 . .
C45B C47B H47F 109.5 . .
H47D C47B H47F 109.5 . .
H47E C47B H47F 109.5 . .
C63B C60B C61B 111.1(16) . .
C63B C60B C48 102.5(15) . .
C61B C60B C48 113.5(14) . .
C63B C60B C62B 105.8(16) . .
C61B C60B C62B 110.9(19) . .
C48 C60B C62B 112.5(18) . .
C60B C61B H61D 109.5 . .
C60B C61B H61E 109.5 . .
H61D C61B H61E 109.5 . .
C60B C61B H61F 109.5 . .
H61D C61B H61F 109.5 . .
H61E C61B H61F 109.5 . .
C60B C62B H62D 109.5 . .
C60B C62B H62E 109.5 . .
H62D C62B H62E 109.5 . .
C60B C62B H62F 109.5 . .
H62D C62B H62F 109.5 . .
H62E C62B H62F 109.5 . .
C68B C63B C64B 120.4(16) . .
C68B C63B C60B 106.7(17) . .
C64B C63B C60B 132.8(18) . .
C65B C64B C63B 119.3(17) . .
C65B C64B H64B 120.4 . .
C63B C64B H64B 120.4 . .
C64B C65B C66B 115.3(19) . .
C64B C65B H65B 122.3 . .
C66B C65B H65B 122.3 . .
C67B C66B C65B 128(2) . .
C67B C66B H66B 115.8 . .
C65B C66B H66B 115.8 . .
C66B C67B C68B 112(2) . .
C66B C67B H67B 124.2 . .
C68B C67B H67B 124.2 . .
C63B C68B N10B 113.9(17) . .
C63B C68B C67B 124.4(18) . .
N10B C68B C67B 121.5(19) . .
O1 C77 C78 122.5 . .
O1 C77 C79 122.1 . .
C78 C77 C79 115.3 . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
O2 C80 C81 122.5 . .
O2 C80 C82 122.1 . .
C81 C80 C82 115.3 . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C80 C82 H82A 109.5 . .
C80 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C80 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
O3 C83 C84 122.5 . .
O3 C83 C85 122.1 . .
C84 C83 C85 115.3 . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C83 C85 H85A 109.5 . .
C83 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C83 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
O4 C86 C87 122.5 . .
O4 C86 C88 122.1 . .
C87 C86 C88 115.3 . .
C86 C87 H87A 109.5 . .
C86 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C86 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C86 C88 H88A 109.5 . .
C86 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C86 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
O5 C89 C90 122.5 . .
O5 C89 C91 122.1 . .
C90 C89 C91 115.3 . .
C89 C90 H90A 109.5 . .
C89 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C89 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C89 C91 H91A 109.5 . .
C89 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C89 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C89 C91 H91D 109.5 . .
H91A C91 H91D 141.1 . .
H91B C91 H91D 56.3 . .
H91C C91 H91D 56.3 . .
C89 C91 H91E 109.5 . .
H91A C91 H91E 56.3 . .
H91B C91 H91E 141.1 . .
H91C C91 H91E 56.3 . .
H91D C91 H91E 109.5 . .
C89 C91 H91F 109.5 . .
H91A C91 H91F 56.3 . .
H91B C91 H91F 56.3 . .
H91C C91 H91F 141.1 . .
H91D C91 H91F 109.5 . .
H91E C91 H91F 109.5 . .
O6 C92 C93 122.5 . .
O6 C92 C94 122.1 . .
C93 C92 C94 115.3 . .
C92 C93 H93A 109.5 . .
C92 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C92 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C92 C94 H94A 109.5 . .
C92 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C92 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N5 1.846(5) .
Ni1 N6 1.855(5) .
Ni1 N2 1.866(5) .
Ni1 N3 1.868(5) .
Ni2 N12 1.826(5) .
Ni2 N9 1.837(5) .
Ni2 N8 1.881(5) .
Ni2 N11 1.883(5) .
N2 C12 1.302(8) .
N2 C13 1.435(8) .
N3 C19 1.312(8) .
N3 C18 1.424(8) .
N5 C32A 1.303(16) .
N5 C31 1.314(8) .
N5 C37B 1.528(17) .
N6 C38 1.295(7) .
N6 C32B 1.306(18) .
N6 C37A 1.510(16) .
N8 C50 1.329(7) .
N8 C51 1.416(7) .
N9 C57 1.301(8) .
N9 C56 1.406(8) .
N11 C69 1.323(8) .
N11 C70 1.415(7) .
N12 C76 1.303(8) .
N12 C75 1.396(7) .
C10 N4B 1.307(12) .
C10 N1A 1.316(15) .
C10 C11 1.444(9) .
C10 C22B 1.49(2) .
C10 C7A 1.541(10) .
C11 C12 1.391(9) .
C11 C38 1.437(8) .
C12 H12 0.9500 .
C13 C18 1.388(10) .
C13 C14 1.402(9) .
C14 C15 1.379(10) .
C14 H14 0.9500 .
C15 C16 1.379(12) .
C15 H15 0.9500 .
C16 C17 1.388(10) .
C16 H16 0.9500 .
C17 C18 1.389(10) .
C17 H17 0.9500 .
C19 C20 1.414(9) .
C19 H19 0.9500 .
C20 C21 1.433(9) .
C20 C31 1.432(9) .
C21 N4A 1.303(11) .
C21 N1B 1.36(2) .
C21 C7B 1.46(2) .
C21 C22A 1.542(10) .
C31 Pd2A 1.889(5) .
C31 H31 0.9500 .
C38 Pd2B 1.914(5) .
C38 H38 0.9500 .
C48 N7A 1.317(10) .
C48 N10B 1.34(2) .
C48 C49 1.455(8) .
C48 C45A 1.528(9) .
C48 C60B 1.58(3) .
C49 C50 1.393(8) .
C49 C76 1.418(8) .
C50 H50 0.9500 .
C51 C52 1.394(7) .
C51 C56 1.400(7) .
C52 C53 1.380(8) .
C52 H52 0.9500 .
C53 C54 1.410(10) .
C53 H53 0.9500 .
C54 C55 1.387(10) .
C54 H54 0.9500 .
C55 C56 1.367(8) .
C55 Pd1B 2.239(7) .
C55 H55 0.9500 .
C57 C58 1.388(9) .
C57 Pd1B 1.836(5) .
C57 H57 0.9500 .
C58 C69 1.415(9) .
C58 C59 1.454(9) .
C59 N7B 1.301(12) .
C59 N10A 1.348(14) .
C59 C45B 1.53(2) .
C59 C60A 1.535(10) .
C69 H69 0.9500 .
C70 C75 1.386(8) .
C70 C71 1.406(8) .
C71 C72 1.389(8) .
C71 H71 0.9500 .
C72 C73 1.397(9) .
C72 H72 0.9500 .
C73 C74 1.364(9) .
C73 H73 0.9500 .
C74 C75 1.381(8) .
C74 Pd1A 2.151(6) .
C74 H74 0.9500 .
C76 Pd1A 1.870(5) .
C76 H76 0.9500 .
Pd1A N1A 2.099(13) .
Pd1A N7A 2.129(11) .
Pd2A C33A 2.045(12) .
Pd2A N4A 2.124(13) .
Pd2A N10A 2.179(12) 2
N1A C1A 1.425(17) .
N4A C30A 1.459(14) .
N7A C39A 1.455(12) .
N10A C68A 1.42(2) .
N10A Pd2A 2.179(12) 2
C1A C6A 1.3850 .
C1A C2A 1.3945 .
C2A C3A 1.3664 .
C2A H2A 0.9500 .
C3A C4A 1.3588 .
C3A H3A 0.9500 .
C4A C5A 1.3400 .
C4A H4A 0.9500 .
C5A C6A 1.3911 .
C5A H5A 0.9500 .
C6A C7A 1.5059 .
C7A C8A 1.545(10) .
C7A C9A 1.546(9) .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
C22A C25A 1.504(9) .
C22A C23A 1.546(9) .
C22A C24A 1.548(9) .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C25A C30A 1.30(2) .
C25A C26A 1.39(2) .
C26A C27A 1.36(3) .
C26A H26A 0.9500 .
C27A C28A 1.44(3) .
C27A H27A 0.9500 .
C28A C29A 1.41(2) .
C28A H28A 0.9500 .
C29A C30A 1.396(19) .
C29A H29A 0.9500 .
C32A C37A 1.379(11) .
C32A C33A 1.398(15) .
C33A C34A 1.385(13) .
C34A C35A 1.405(15) .
C34A H34A 0.9500 .
C35A C36A 1.377(14) .
C35A H35A 0.9500 .
C36A C37A 1.391(15) .
C36A H36A 0.9500 .
C39A C40A 1.370(16) .
C39A C44A 1.387(17) .
C40A C41A 1.429(17) .
C40A H40A 0.9500 .
C41A C42A 1.39(3) .
C41A H41A 0.9500 .
C42A C43A 1.42(3) .
C42A H42A 0.9500 .
C43A C44A 1.34(2) .
C43A H43A 0.9500 .
C44A C45A 1.500(9) .
C45A C46A 1.536(9) .
C45A C47A 1.548(9) .
C46A H46A 0.9800 .
C46A H46B 0.9800 .
C46A H46C 0.9800 .
C47A H47A 0.9800 .
C47A H47B 0.9800 .
C47A H47C 0.9800 .
C60A C63A 1.506(9) .
C60A C61A 1.544(9) .
C60A C62A 1.547(9) .
C61A H61A 0.9800 .
C61A H61B 0.9800 .
C61A H61C 0.9800 .
C62A H62A 0.9800 .
C62A H62B 0.9800 .
C62A H62C 0.9800 .
C63A C68A 1.34(2) .
C63A C64A 1.39(2) .
C64A C65A 1.39(2) .
C64A H64A 0.9500 .
C65A C66A 1.38(3) .
C65A H65A 0.9500 .
C66A C67A 1.35(3) .
C66A H66A 0.9500 .
C67A C68A 1.40(2) .
C67A H67A 0.9500 .
Pd1B N7B 2.088(16) .
Pd1B N1B 2.158(18) 2
Pd2B C33B 2.030(17) .
Pd2B N10B 2.118(19) .
Pd2B N4B 2.210(19) .
N1B C1B 1.44(3) .
N1B Pd1B 2.158(18) 2
N4B C30B 1.461(14) .
N7B C39B 1.457(14) .
N10B C68B 1.38(3) .
C1B C6B 1.378(18) .
C1B C2B 1.403(18) .
C2B C3B 1.357(17) .
C2B H2B 0.9500 .
C3B C4B 1.361(18) .
C3B H3B 0.9500 .
C4B C5B 1.323(18) .
C4B H4B 0.9500 .
C5B C6B 1.405(17) .
C5B H5B 0.9500 .
C6B C7B 1.501(16) .
C7B C9B 1.547(18) .
C7B C8B 1.578(18) .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C9B H9B1 0.9800 .
C9B H9B2 0.9800 .
C9B H9B3 0.9800 .
C22B C25B 1.492(17) .
C22B C24B 1.527(18) .
C22B C23B 1.567(18) .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C25B C30B 1.30(2) .
C25B C26B 1.378(19) .
C26B C27B 1.37(3) .
C26B H26B 0.9500 .
C27B C28B 1.44(3) .
C27B H27B 0.9500 .
C28B C29B 1.42(2) .
C28B H28B 0.9500 .
C29B C30B 1.39(2) .
C29B H29B 0.9500 .
C32B C37B 1.390(15) .
C32B C33B 1.41(2) .
C33B C34B 1.404(18) .
C34B C35B 1.40(2) .
C34B H34B 0.9500 .
C35B C36B 1.344(19) .
C35B H35B 0.9500 .
C36B C37B 1.42(2) .
C36B H36B 0.9500 .
C39B C40B 1.37(2) .
C39B C44B 1.40(2) .
C40B C41B 1.43(2) .
C40B H40B 0.9500 .
C41B C42B 1.39(3) .
C41B H41B 0.9500 .
C42B C43B 1.41(3) .
C42B H42B 0.9500 .
C43B C44B 1.34(2) .
C43B H43B 0.9500 .
C44B C45B 1.490(17) .
C45B C46B 1.534(18) .
C45B C47B 1.544(19) .
C46B H46D 0.9800 .
C46B H46E 0.9800 .
C46B H46F 0.9800 .
C47B H47D 0.9800 .
C47B H47E 0.9800 .
C47B H47F 0.9800 .
C60B C63B 1.506(16) .
C60B C61B 1.565(19) .
C60B C62B 1.586(18) .
C61B H61D 0.9800 .
C61B H61E 0.9800 .
C61B H61F 0.9800 .
C62B H62D 0.9800 .
C62B H62E 0.9800 .
C62B H62F 0.9800 .
C63B C68B 1.32(2) .
C63B C64B 1.39(2) .
C64B C65B 1.38(2) .
C64B H64B 0.9500 .
C65B C66B 1.39(3) .
C65B H65B 0.9500 .
C66B C67B 1.34(3) .
C66B H66B 0.9500 .
C67B C68B 1.41(2) .
C67B H67B 0.9500 .
O1 C77 1.2149 .
C77 C78 1.5012 .
C77 C79 1.5019 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
O2 C80 1.2149 .
C80 C81 1.5013 .
C80 C82 1.5019 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
O3 C83 1.2148 .
C83 C84 1.5013 .
C83 C85 1.5019 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
O4 C86 1.2148 .
C86 C87 1.5013 .
C86 C88 1.5020 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
O5 C89 1.2149 .
C89 C90 1.5013 .
C89 C91 1.5019 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C91 H91D 0.9800 .
C91 H91E 0.9800 .
C91 H91F 0.9800 .
O6 C92 1.2149 .
C92 C93 1.5013 .
C92 C94 1.5019 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
