#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:25:38 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715252.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_7715252
loop_
_publ_author_name
'Lv, Xiaojuan'
'Dong, Yuting'
'Wu, Jinrong'
'Jiang, Tao'
'Chen, Feng'
'Zhang, Tao'
'Qiu, Fengxian'
'Xue, Songlin'
_publ_section_title
;
 Porphyrin(2.1.2.1) organopalladium complexes as efficient singlet oxygen
 sensitizers.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5979
_journal_page_last               5984
_journal_paper_doi               10.1039/d4dt00143e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C50 H42 N4 Pd'
_chemical_formula_sum            'C50 H42 N4 Pd'
_chemical_formula_weight         805.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2hpv8b
_audit_creation_date             2023-10-17
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-12-17 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.497(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.6620(7)
_cell_length_b                   12.2502(5)
_cell_length_c                   42.765(2)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      62.605
_cell_measurement_theta_min      3.069
_cell_volume                     8189.7(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1974
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            94131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        63.685
_diffrn_reflns_theta_max         63.685
_diffrn_reflns_theta_min         2.950
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.948
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1386 before and 0.0931 after correction.
The Ratio of minimum to maximum transmission is 0.6626.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.296
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.0046(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1282
_refine_ls_number_reflns         13456
_refine_ls_number_restraints     1887
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.2393
_refine_ls_R_factor_gt           0.1578
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3885
_refine_ls_wR_factor_ref         0.4709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5356
_reflns_number_total             13456
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00143e2.cif
_cod_data_source_block           20231017e
_cod_depositor_comments
'Adding full bibliography for 7715252--7715253.cif.'
_cod_database_code               7715252
_shelx_shelxl_version_number     2019/2
_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_max   0.743
_shelx_estimated_absorpt_t_min   0.694
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C91-C76 = C91A-C76 = C97-C94 = C97A-C94A = C87A-C84A = C87-C84 = C81A-C61 =
 C81-C61 = C41-C26 = C41A-C26 = C31A-C11 = C31-C11 = C37A-C34A = C37-C34 = C47A-
 C44A = C47-C44
 1.5 with sigma of 0.01
 C98A-C97A = C98-C97 = C99A-C97A = C97A-C101 = C97-C100 = C99-C97 = C48-C47 =
 C48A-C47A = C50A-C47A = C50-C47 = C49A-C47A = C49-C47 = C90A-C87A = C90-C87 =
 C89A-C87A = C89-C87 = C88A-C87A = C88-C87 = C39A-C37A = C39-C37 = C40A-C37A =
 C38A-C37A = C38-C37 = C40-C37
 1.54 with sigma of 0.01
 C88-C89 = C88-C90 = C89-C90
 2.515 with sigma of 0.02
 C98-C99 = C98-C100 = C99-C100
 2.515 with sigma of 0.02
 C38A-C39A = C38A-C40A = C39A-C40A
 2.515 with sigma of 0.02
 C38-C39 = C38-C40 = C39-C40
 2.515 with sigma of 0.02
 C88A-C89A = C88A-C90A = C89A-C90A
 2.515 with sigma of 0.02
 C98A-C99A = C98A-C101 = C99A-C101
 2.515 with sigma of 0.02
 C48-C49 = C48-C50 = C49-C50
 2.515 with sigma of 0.02
 C48A-C49A = C48A-C50A = C49A-C50A
 2.515 with sigma of 0.02
3. Restrained planarity
 C85A, C81A, C82A, C84A, C86A, C83A, C87A, C61
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
5. Others
 Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(C35A)=
 Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(C40A)=Sof(H40D)=Sof(H40E)=
 Sof(H40F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C38A)=Sof(H38D)=
 Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(C35)=Sof(H35)=
 Sof(C36)=Sof(H36)=Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=
 Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(1)
 Sof(C41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(C45A)=
 Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(C48A)=Sof(H48D)=Sof(H48E)=
 Sof(H48F)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=
 Sof(H50E)=Sof(H50F)=1-FVAR(2)
 Sof(C41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(C45)=Sof(H45)=
 Sof(C46)=Sof(H46)=Sof(C47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=
 Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(2)
 Sof(C87A)=Sof(C88A)=Sof(H88D)=Sof(H88E)=Sof(H88F)=Sof(C89A)=Sof(H89D)=
 Sof(H89E)=Sof(H89F)=Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C81A)=
 Sof(C82A)=Sof(H82A)=Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(C85A)=Sof(H85A)=
 Sof(C86A)=Sof(H86A)=1-FVAR(3)
 Sof(C81)=Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83)=Sof(C84)=Sof(C85)=Sof(H85)=
 Sof(C86)=Sof(H86)=Sof(C87)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C89)=
 Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(3)
 Sof(C91A)=Sof(C92A)=Sof(H92A)=Sof(C93A)=Sof(H93A)=Sof(C94A)=Sof(C95A)=
 Sof(H95A)=Sof(C96A)=Sof(H96A)=Sof(C97A)=Sof(C98A)=Sof(H98D)=Sof(H98E)=
 Sof(H98F)=Sof(C99A)=Sof(H99D)=Sof(H99E)=Sof(H99F)=Sof(C101)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=1-FVAR(4)
 Sof(C91)=Sof(C92)=Sof(H92)=Sof(C93)=Sof(H93)=Sof(C94)=Sof(C95)=Sof(H95)=
 Sof(C96)=Sof(H96)=Sof(C97)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=Sof(C99)=
 Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(4)
 Fixed X: C89(0.839469)
6.a Riding coordinates:
 C40A(H40D,H40E,H40F)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C17(H17),
 C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C28(H28), C29(H29), C32(H32),
  C33(H33), C35(H35), C36(H36), C42(H42), C43(H43), C45(H45), C46(H46),
 C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C63(H63), C64(H64),
  C67(H67), C68(H68), C69(H69), C70(H70), C73(H73), C74(H74), C78(H78),
 C79(H79), C82(H82), C83(H83), C85(H85), C86(H86), C92(H92), C93(H93), C95(H95),
  C96(H96), C32A(H32A), C33A(H33A), C35A(H35A), C36A(H36A), C42A(H42A),
 C43A(H43A), C45A(H45A), C46A(H46A), C82A(H82A), C83A(H83A), C85A(H85A),
 C86A(H86A), C92A(H92A), C93A(H93A), C95A(H95A), C96A(H96A)
6.c Fitted hexagon refined as free rotating group:
 C31(C32,C33,C34,C35,C36), C41(C42,C43,C44,C45,C46), C81(C82,C83,C84,C85,C86),
 C91(C92,C93,C94,C95,C96), C31A(C32A,C33A,C34A,C35A,C36A), C41A(C42A,C43A,C44A,
 C45A,C46A), C81A(C82A,C83A,C84A,C85A,C86A), C91A(C92A,C93A,C94A,C95A,C96A)
6.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C88(H88A,H88B,H88C), C89(H89A,
 H89B,H89C), C90(H90A,H90B,H90C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C100(H10A,H10B,H10C), C39A(H39D,H39E,H39F), C38A(H38D,H38E,H38F), C48A(H48D,
 H48E,H48F), C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F), C88A(H88D,H88E,H88F),
 C89A(H89D,H89E,H89F), C90A(H90D,H90E,H90F), C98A(H98D,H98E,H98F), C99A(H99D,
 H99E,H99F), C101(H10D,H10E,H10F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.90014(7) 0.47608(9) 0.33316(2) 0.0954(5) Uani 1 1 d . U . . .
N1 N 1.0194(8) 0.4336(10) 0.3469(3) 0.099(3) Uani 1 1 d . U . . .
N2 N 0.9285(7) 0.6239(9) 0.3488(3) 0.096(3) Uani 1 1 d . U . . .
N3 N 0.7796(8) 0.5169(10) 0.3240(3) 0.098(3) Uani 1 1 d . U . . .
N4 N 0.8647(8) 0.3226(10) 0.3241(3) 0.100(3) Uani 1 1 d . U . . .
C1 C 1.0585(10) 0.2993(12) 0.3062(4) 0.104(3) Uani 1 1 d . U . . .
C2 C 0.9821(11) 0.2441(13) 0.2954(4) 0.106(3) Uani 1 1 d . U . . .
C3 C 0.9831(11) 0.1875(13) 0.2669(4) 0.114(4) Uani 1 1 d . U . . .
H3 H 0.934687 0.149427 0.259406 0.137 Uiso 1 1 calc R U . . .
C4 C 1.0576(11) 0.1879(14) 0.2493(4) 0.120(4) Uani 1 1 d . U . . .
H4 H 1.056072 0.151838 0.230179 0.144 Uiso 1 1 calc R U . . .
C5 C 1.1317(12) 0.2398(13) 0.2598(4) 0.122(4) Uani 1 1 d . U . . .
H5 H 1.180040 0.238197 0.248234 0.146 Uiso 1 1 calc R U . . .
C6 C 1.1325(11) 0.2950(13) 0.2885(4) 0.115(4) Uani 1 1 d . U . . .
H6 H 1.182326 0.329675 0.296068 0.138 Uiso 1 1 calc R U . . .
C7 C 1.0692(10) 0.3520(13) 0.3366(4) 0.104(3) Uani 1 1 d . U . . .
C8 C 1.1433(10) 0.3344(13) 0.3575(4) 0.110(3) Uani 1 1 d . U . . .
H8 H 1.187180 0.284461 0.355114 0.132 Uiso 1 1 calc R U . . .
C9 C 1.1360(9) 0.4071(13) 0.3820(4) 0.109(3) Uani 1 1 d . U . . .
H9 H 1.173070 0.413056 0.399779 0.131 Uiso 1 1 calc R U . . .
C10 C 1.0603(10) 0.4716(12) 0.3750(4) 0.099(3) Uani 1 1 d . U . . .
C11 C 1.0394(9) 0.5702(13) 0.3896(3) 0.103(3) Uani 1 1 d D U . . .
C12 C 0.9755(10) 0.6430(13) 0.3775(3) 0.101(3) Uani 1 1 d . U . . .
C13 C 0.9673(10) 0.7559(12) 0.3859(4) 0.099(3) Uani 1 1 d . U . . .
H13 H 0.990504 0.789224 0.404013 0.119 Uiso 1 1 calc R U . . .
C14 C 0.9203(10) 0.8037(13) 0.3628(4) 0.105(3) Uani 1 1 d . U . . .
H14 H 0.904777 0.876975 0.362200 0.126 Uiso 1 1 calc R U . . .
C15 C 0.8974(9) 0.7254(13) 0.3392(4) 0.097(3) Uani 1 1 d . U . . .
C16 C 0.8586(10) 0.7462(13) 0.3086(4) 0.101(3) Uani 1 1 d . U . . .
C17 C 0.8963(10) 0.8272(13) 0.2910(4) 0.107(3) Uani 1 1 d . U . . .
H17 H 0.943700 0.865254 0.299422 0.128 Uiso 1 1 calc R U . . .
C18 C 0.8625(10) 0.8509(13) 0.2605(4) 0.112(4) Uani 1 1 d . U . . .
H18 H 0.887231 0.905923 0.249162 0.134 Uiso 1 1 calc R U . . .
C19 C 0.7956(10) 0.7962(13) 0.2475(4) 0.113(4) Uani 1 1 d . U . . .
H19 H 0.775969 0.812126 0.227078 0.135 Uiso 1 1 calc R U . . .
C20 C 0.7545(10) 0.7154(13) 0.2642(4) 0.109(4) Uani 1 1 d . U . . .
H20 H 0.706715 0.679308 0.255316 0.131 Uiso 1 1 calc R U . . .
C21 C 0.7870(10) 0.6900(13) 0.2947(4) 0.103(3) Uani 1 1 d . U . . .
C22 C 0.7415(10) 0.6098(14) 0.3118(4) 0.104(3) Uani 1 1 d . U . . .
C23 C 0.6545(10) 0.6066(13) 0.3167(4) 0.109(3) Uani 1 1 d . U . . .
H23 H 0.615036 0.659936 0.310225 0.131 Uiso 1 1 calc R U . . .
C24 C 0.6356(10) 0.5127(13) 0.3325(4) 0.106(3) Uani 1 1 d . U . . .
H24 H 0.582468 0.491490 0.338970 0.127 Uiso 1 1 calc R U . . .
C25 C 0.7128(10) 0.4559(13) 0.3369(4) 0.104(3) Uani 1 1 d . U . . .
C26 C 0.7201(8) 0.3458(13) 0.3445(3) 0.106(3) Uani 1 1 d D U . . .
C27 C 0.7905(10) 0.2826(13) 0.3364(4) 0.103(3) Uani 1 1 d . U . . .
C28 C 0.7884(10) 0.1666(13) 0.3320(4) 0.110(4) Uani 1 1 d . U . . .
H28 H 0.747436 0.119365 0.339239 0.132 Uiso 1 1 calc R U . . .
C29 C 0.8574(10) 0.1366(14) 0.3152(4) 0.115(4) Uani 1 1 d . U . . .
H29 H 0.870736 0.067357 0.308097 0.138 Uiso 1 1 calc R U . . .
C30 C 0.9039(11) 0.2363(14) 0.3113(4) 0.105(3) Uani 1 1 d . U . . .
C31 C 1.095(2) 0.617(2) 0.4164(6) 0.116(3) Uani 0.538(14) 1 d DG U P A 1
C32 C 1.182(2) 0.624(3) 0.4115(6) 0.118(4) Uani 0.538(14) 1 d G U P A 1
H32 H 1.202303 0.597777 0.392920 0.142 Uiso 0.538(14) 1 calc R U P A 1
C33 C 1.2377(16) 0.669(3) 0.4343(9) 0.123(4) Uani 0.538(14) 1 d G U P A 1
H33 H 1.295788 0.674075 0.431030 0.148 Uiso 0.538(14) 1 calc R U P A 1
C34 C 1.207(2) 0.708(3) 0.4620(7) 0.129(3) Uani 0.538(14) 1 d DG U P A 1
C35 C 1.120(2) 0.701(2) 0.4669(5) 0.125(4) Uani 0.538(14) 1 d G U P A 1
H35 H 1.099671 0.726962 0.485471 0.150 Uiso 0.538(14) 1 calc R U P A 1
C36 C 1.0642(16) 0.655(2) 0.4441(8) 0.120(4) Uani 0.538(14) 1 d G U P A 1
H36 H 1.006185 0.650664 0.447361 0.145 Uiso 0.538(14) 1 calc R U P A 1
C37 C 1.2668(13) 0.7559(18) 0.4878(4) 0.139(4) Uani 0.538(14) 1 d D U P A 1
C38 C 1.306(2) 0.859(2) 0.4733(6) 0.149(6) Uani 0.538(14) 1 d D U P A 1
H38A H 1.337683 0.837503 0.455600 0.224 Uiso 0.538(14) 1 calc R U P A 1
H38B H 1.344487 0.893330 0.488643 0.224 Uiso 0.538(14) 1 calc R U P A 1
H38C H 1.261706 0.908385 0.466558 0.224 Uiso 0.538(14) 1 calc R U P A 1
C39 C 1.228(2) 0.789(3) 0.5187(6) 0.147(6) Uani 0.538(14) 1 d D U P A 1
H39A H 1.207268 0.862723 0.517115 0.221 Uiso 0.538(14) 1 calc R U P A 1
H39B H 1.270335 0.783271 0.535679 0.221 Uiso 0.538(14) 1 calc R U P A 1
H39C H 1.180749 0.741076 0.522486 0.221 Uiso 0.538(14) 1 calc R U P A 1
C40 C 1.3408(18) 0.676(2) 0.4969(7) 0.144(7) Uani 0.538(14) 1 d D U P A 1
H40A H 1.317566 0.608605 0.504242 0.215 Uiso 0.538(14) 1 calc R U P A 1
H40B H 1.377662 0.707543 0.513198 0.215 Uiso 0.538(14) 1 calc R U P A 1
H40C H 1.372909 0.661516 0.478931 0.215 Uiso 0.538(14) 1 calc R U P A 1
C41 C 0.6516(11) 0.2897(17) 0.3619(5) 0.107(3) Uani 0.696(13) 1 d DG U P B 1
C42 C 0.5974(12) 0.2141(18) 0.3467(4) 0.108(3) Uani 0.696(13) 1 d G U P B 1
H42 H 0.602360 0.199236 0.325523 0.130 Uiso 0.696(13) 1 calc R U P B 1
C43 C 0.5357(11) 0.1608(15) 0.3631(5) 0.111(3) Uani 0.696(13) 1 d G U P B 1
H43 H 0.499492 0.110265 0.352881 0.133 Uiso 0.696(13) 1 calc R U P B 1
C44 C 0.5283(11) 0.1831(17) 0.3946(5) 0.111(3) Uani 0.696(13) 1 d DG U P B 1
C45 C 0.5825(12) 0.2586(18) 0.4098(4) 0.109(3) Uani 0.696(13) 1 d G U P B 1
H45 H 0.577505 0.273508 0.430973 0.131 Uiso 0.696(13) 1 calc R U P B 1
C46 C 0.6441(10) 0.3119(15) 0.3934(6) 0.107(3) Uani 0.696(13) 1 d G U P B 1
H46 H 0.680374 0.362481 0.403616 0.128 Uiso 0.696(13) 1 calc R U P B 1
C47 C 0.4620(9) 0.1236(13) 0.4128(4) 0.117(3) Uani 0.696(13) 1 d D U P B 1
C48 C 0.3732(12) 0.1781(17) 0.4074(5) 0.123(5) Uani 0.696(13) 1 d D U P B 1
H48A H 0.357898 0.181601 0.385328 0.185 Uiso 0.696(13) 1 calc R U P B 1
H48B H 0.375274 0.250582 0.415932 0.185 Uiso 0.696(13) 1 calc R U P B 1
H48C H 0.331315 0.135926 0.417570 0.185 Uiso 0.696(13) 1 calc R U P B 1
C49 C 0.4516(16) 0.0034(15) 0.4015(5) 0.127(6) Uani 0.696(13) 1 d D U P B 1
H49A H 0.401940 -0.027962 0.410098 0.191 Uiso 0.696(13) 1 calc R U P B 1
H49B H 0.501362 -0.037669 0.408421 0.191 Uiso 0.696(13) 1 calc R U P B 1
H49C H 0.444902 0.001734 0.379046 0.191 Uiso 0.696(13) 1 calc R U P B 1
C50 C 0.4828(15) 0.119(2) 0.4487(4) 0.128(6) Uani 0.696(13) 1 d D U P B 1
H50A H 0.489956 0.192090 0.456651 0.191 Uiso 0.696(13) 1 calc R U P B 1
H50B H 0.534598 0.078654 0.452998 0.191 Uiso 0.696(13) 1 calc R U P B 1
H50C H 0.436673 0.084214 0.458546 0.191 Uiso 0.696(13) 1 calc R U P B 1
Pd2 Pd 0.40089(7) 0.76659(9) 0.32999(3) 0.0950(5) Uani 1 1 d . U . . .
N5 N 0.4302(7) 0.6214(10) 0.3478(3) 0.102(3) Uani 1 1 d . U . . .
N6 N 0.5189(8) 0.8122(10) 0.3429(3) 0.100(3) Uani 1 1 d . U . . .
N7 N 0.3624(8) 0.9158(9) 0.3187(3) 0.096(3) Uani 1 1 d . U . . .
N8 N 0.2803(7) 0.7214(10) 0.3215(3) 0.097(3) Uani 1 1 d . U . . .
C51 C 0.3632(11) 0.4914(14) 0.3099(4) 0.104(3) Uani 1 1 d . U . . .
C52 C 0.2909(10) 0.5388(12) 0.2948(4) 0.101(3) Uani 1 1 d . U . . .
C53 C 0.2637(10) 0.5084(13) 0.2653(4) 0.104(3) Uani 1 1 d . U . . .
H53 H 0.216478 0.542041 0.255246 0.124 Uiso 1 1 calc R U . . .
C54 C 0.3067(10) 0.4272(13) 0.2505(4) 0.109(4) Uani 1 1 d . U . . .
H54 H 0.287934 0.405311 0.230397 0.130 Uiso 1 1 calc R U . . .
C55 C 0.3763(11) 0.3791(13) 0.2650(4) 0.110(4) Uani 1 1 d . U . . .
H55 H 0.405051 0.324739 0.254679 0.132 Uiso 1 1 calc R U . . .
C56 C 0.4042(10) 0.4090(12) 0.2940(4) 0.105(3) Uani 1 1 d . U . . .
H56 H 0.451619 0.374213 0.303655 0.126 Uiso 1 1 calc R U . . .
C57 C 0.3984(10) 0.5216(14) 0.3414(4) 0.105(3) Uani 1 1 d . U . . .
C58 C 0.4212(10) 0.4464(13) 0.3669(3) 0.106(3) Uani 1 1 d . U . . .
H58 H 0.408079 0.372474 0.367725 0.127 Uiso 1 1 calc R U . . .
C59 C 0.4658(11) 0.5068(13) 0.3893(4) 0.113(4) Uani 1 1 d . U . . .
H59 H 0.486945 0.481666 0.408787 0.136 Uiso 1 1 calc R U . . .
C60 C 0.4742(10) 0.6143(14) 0.3777(4) 0.109(3) Uani 1 1 d . U . . .
C61 C 0.5361(9) 0.6908(13) 0.3890(3) 0.113(3) Uani 1 1 d D U . . .
C62 C 0.5593(11) 0.7835(13) 0.3713(4) 0.107(3) Uani 1 1 d . U . . .
C63 C 0.6371(11) 0.8414(13) 0.3754(4) 0.118(4) Uani 1 1 d . U . . .
H63 H 0.676149 0.836116 0.392597 0.142 Uiso 1 1 calc R U . . .
C64 C 0.6455(11) 0.9077(13) 0.3495(4) 0.118(4) Uani 1 1 d . U . . .
H64 H 0.690701 0.954331 0.345851 0.142 Uiso 1 1 calc R U . . .
C65 C 0.5716(10) 0.8897(13) 0.3297(4) 0.109(3) Uani 1 1 d . U . . .
C66 C 0.5563(11) 0.9413(13) 0.2999(4) 0.109(3) Uani 1 1 d . U . . .
C67 C 0.6270(11) 0.9438(13) 0.2821(4) 0.114(4) Uani 1 1 d . U . . .
H67 H 0.677934 0.911878 0.289804 0.137 Uiso 1 1 calc R U . . .
C68 C 0.6228(12) 0.9932(13) 0.2531(4) 0.118(4) Uani 1 1 d . U . . .
H68 H 0.669805 0.988321 0.240914 0.142 Uiso 1 1 calc R U . . .
C69 C 0.5506(11) 1.0505(13) 0.2413(4) 0.119(4) Uani 1 1 d . U . . .
H69 H 0.549477 1.085916 0.222042 0.142 Uiso 1 1 calc R U . . .
C70 C 0.4792(11) 1.0517(12) 0.2602(4) 0.117(4) Uani 1 1 d . U . . .
H70 H 0.430327 1.090537 0.253575 0.141 Uiso 1 1 calc R U . . .
C71 C 0.4816(11) 0.9935(12) 0.2894(4) 0.106(3) Uani 1 1 d . U . . .
C72 C 0.4016(10) 1.0006(13) 0.3061(4) 0.100(3) Uani 1 1 d . U . . .
C73 C 0.3568(10) 1.1006(12) 0.3102(4) 0.101(3) Uani 1 1 d . U . . .
H73 H 0.371080 1.168997 0.302656 0.121 Uiso 1 1 calc R U . . .
C74 C 0.2891(10) 1.0756(12) 0.3274(3) 0.102(3) Uani 1 1 d . U . . .
H74 H 0.250370 1.124708 0.335092 0.122 Uiso 1 1 calc R U . . .
C75 C 0.2887(10) 0.9593(12) 0.3313(3) 0.097(3) Uani 1 1 d . U . . .
C76 C 0.2227(8) 0.8950(12) 0.3414(3) 0.099(3) Uani 1 1 d D U . . .
C77 C 0.2139(10) 0.7835(13) 0.3342(3) 0.097(3) Uani 1 1 d . U . . .
C78 C 0.1383(9) 0.7217(13) 0.3301(3) 0.102(3) Uani 1 1 d . U . . .
H78 H 0.085061 0.742962 0.336427 0.123 Uiso 1 1 calc R U . . .
C79 C 0.1549(10) 0.6267(13) 0.3155(4) 0.105(3) Uani 1 1 d . U . . .
H79 H 0.115058 0.573188 0.309575 0.126 Uiso 1 1 calc R U . . .
C80 C 0.2405(10) 0.6231(13) 0.3112(3) 0.100(3) Uani 1 1 d . U . . .
C81 C 0.584(2) 0.671(3) 0.4200(6) 0.129(4) Uani 0.355(14) 1 d DG U P C 1
C82 C 0.651(3) 0.597(3) 0.4213(7) 0.132(4) Uani 0.355(14) 1 d G U P C 1
H82 H 0.655256 0.546264 0.405202 0.159 Uiso 0.355(14) 1 calc R U P C 1
C83 C 0.710(2) 0.597(3) 0.4467(10) 0.139(4) Uani 0.355(14) 1 d G U P C 1
H83 H 0.755134 0.546829 0.447558 0.166 Uiso 0.355(14) 1 calc R U P C 1
C84 C 0.703(2) 0.672(4) 0.4708(7) 0.145(4) Uani 0.355(14) 1 d DG U P C 1
C85 C 0.636(3) 0.747(3) 0.4695(7) 0.140(4) Uani 0.355(14) 1 d G U P C 1
H85 H 0.631720 0.796921 0.485564 0.168 Uiso 0.355(14) 1 calc R U P C 1
C86 C 0.577(2) 0.746(3) 0.4441(9) 0.135(4) Uani 0.355(14) 1 d G U P C 1
H86 H 0.531842 0.796358 0.443208 0.162 Uiso 0.355(14) 1 calc R U P C 1
C87 C 0.7824(15) 0.677(3) 0.4925(7) 0.154(4) Uani 0.355(14) 1 d D U P C 1
C88 C 0.835(3) 0.574(3) 0.4855(11) 0.167(8) Uani 0.355(14) 1 d D U P C 1
H88A H 0.823050 0.518154 0.500443 0.251 Uiso 0.355(14) 1 calc R U P C 1
H88B H 0.894465 0.591278 0.487088 0.251 Uiso 0.355(14) 1 calc R U P C 1
H88C H 0.818633 0.548518 0.464770 0.251 Uiso 0.355(14) 1 calc R U P C 1
C89 C 0.839469 0.778(3) 0.4887(11) 0.170(9) Uani 0.355(14) 1 d D U P C 1
H89A H 0.898033 0.759247 0.493989 0.256 Uiso 0.355(14) 1 calc R U P C 1
H89B H 0.822135 0.835284 0.502274 0.256 Uiso 0.355(14) 1 calc R U P C 1
H89C H 0.833821 0.802911 0.467328 0.256 Uiso 0.355(14) 1 calc R U P C 1
C90 C 0.757(3) 0.672(4) 0.5267(9) 0.164(7) Uani 0.355(14) 1 d D U P C 1
H90A H 0.697670 0.692717 0.527601 0.246 Uiso 0.355(14) 1 calc R U P C 1
H90B H 0.791778 0.721413 0.539335 0.246 Uiso 0.355(14) 1 calc R U P C 1
H90C H 0.764428 0.599153 0.534564 0.246 Uiso 0.355(14) 1 calc R U P C 1
C91 C 0.1523(13) 0.945(2) 0.3592(6) 0.104(3) Uani 0.597(15) 1 d DG U P D 1
C92 C 0.0968(17) 1.026(2) 0.3477(5) 0.107(3) Uani 0.597(15) 1 d G U P D 1
H92 H 0.096016 1.046490 0.326711 0.129 Uiso 0.597(15) 1 calc R U P D 1
C93 C 0.0424(14) 1.0776(17) 0.3676(6) 0.111(4) Uani 0.597(15) 1 d G U P D 1
H93 H 0.005244 1.131859 0.359954 0.134 Uiso 0.597(15) 1 calc R U P D 1
C94 C 0.0435(15) 1.048(2) 0.3990(6) 0.115(3) Uani 0.597(15) 1 d DG U P D 1
C95 C 0.0991(18) 0.966(2) 0.4104(4) 0.110(3) Uani 0.597(15) 1 d G U P D 1
H95 H 0.099830 0.946398 0.431430 0.132 Uiso 0.597(15) 1 calc R U P D 1
C96 C 0.1535(13) 0.9153(17) 0.3905(6) 0.107(3) Uani 0.597(15) 1 d G U P D 1
H96 H 0.190602 0.861028 0.398188 0.128 Uiso 0.597(15) 1 calc R U P D 1
C97 C -0.0202(11) 1.0969(16) 0.4201(4) 0.123(4) Uani 0.597(15) 1 d D U P D 1
C98 C -0.1129(14) 1.062(2) 0.4099(6) 0.130(6) Uani 0.597(15) 1 d D U P D 1
H98A H -0.133531 1.105290 0.392319 0.195 Uiso 0.597(15) 1 calc R U P D 1
H98B H -0.149046 1.072761 0.426969 0.195 Uiso 0.597(15) 1 calc R U P D 1
H98C H -0.113457 0.986290 0.404079 0.195 Uiso 0.597(15) 1 calc R U P D 1
C99 C -0.0039(19) 1.066(2) 0.4549(5) 0.137(6) Uani 0.597(15) 1 d D U P D 1
H99A H -0.028883 0.995458 0.458546 0.205 Uiso 0.597(15) 1 calc R U P D 1
H99B H -0.029191 1.119263 0.467816 0.205 Uiso 0.597(15) 1 calc R U P D 1
H99C H 0.056613 1.062321 0.460042 0.205 Uiso 0.597(15) 1 calc R U P D 1
C100 C -0.0149(19) 1.2225(16) 0.4175(7) 0.130(6) Uani 0.597(15) 1 d D U P D 1
H10A H 0.043159 1.245628 0.421787 0.196 Uiso 0.597(15) 1 calc R U P D 1
H10B H -0.050700 1.255416 0.432289 0.196 Uiso 0.597(15) 1 calc R U P D 1
H10C H -0.033998 1.244564 0.396650 0.196 Uiso 0.597(15) 1 calc R U P D 1
C31A C 1.099(3) 0.604(3) 0.4170(7) 0.116(3) Uani 0.462(14) 1 d DG U P A 2
C32A C 1.180(3) 0.640(3) 0.4111(7) 0.118(4) Uani 0.462(14) 1 d G U P A 2
H32A H 1.200570 0.631772 0.391307 0.142 Uiso 0.462(14) 1 calc R U P A 2
C33A C 1.231(2) 0.690(3) 0.4348(10) 0.123(4) Uani 0.462(14) 1 d G U P A 2
H33A H 1.285624 0.714229 0.430869 0.148 Uiso 0.462(14) 1 calc R U P A 2
C34A C 1.201(3) 0.703(3) 0.4644(8) 0.129(3) Uani 0.462(14) 1 d DG U P A 2
C35A C 1.119(3) 0.666(3) 0.4703(6) 0.126(4) Uani 0.462(14) 1 d G U P A 2
H35A H 1.098580 0.675125 0.490162 0.151 Uiso 0.462(14) 1 calc R U P A 2
C36A C 1.068(2) 0.617(2) 0.4466(9) 0.121(4) Uani 0.462(14) 1 d G U P A 2
H36A H 1.013525 0.592668 0.450600 0.145 Uiso 0.462(14) 1 calc R U P A 2
C37A C 1.2474(16) 0.7680(19) 0.4904(5) 0.138(4) Uani 0.462(14) 1 d D U P A 2
C40A C 1.3440(18) 0.763(3) 0.4843(9) 0.148(7) Uani 0.462(14) 1 d D U P A 2
H40D H 1.366155 0.691456 0.489171 0.222 Uiso 0.462(14) 1 d R U P A 2
H40E H 1.374985 0.816216 0.496871 0.222 Uiso 0.462(14) 1 d R U P A 2
H40F H 1.350235 0.778206 0.462501 0.222 Uiso 0.462(14) 1 d R U P A 2
C39A C 1.239(2) 0.713(3) 0.5227(7) 0.141(7) Uani 0.462(14) 1 d D U P A 2
H39D H 1.181442 0.687345 0.524151 0.212 Uiso 0.462(14) 1 calc R U P A 2
H39E H 1.252071 0.765496 0.538997 0.212 Uiso 0.462(14) 1 calc R U P A 2
H39F H 1.277956 0.652936 0.524925 0.212 Uiso 0.462(14) 1 calc R U P A 2
C38A C 1.221(2) 0.889(2) 0.4925(8) 0.147(7) Uani 0.462(14) 1 d D U P A 2
H38D H 1.226777 0.924213 0.472637 0.220 Uiso 0.462(14) 1 calc R U P A 2
H38E H 1.256844 0.925335 0.508278 0.220 Uiso 0.462(14) 1 calc R U P A 2
H38F H 1.162313 0.893862 0.497897 0.220 Uiso 0.462(14) 1 calc R U P A 2
C41A C 0.649(2) 0.292(4) 0.3606(12) 0.107(3) Uani 0.304(13) 1 d DG U P B 2
C42A C 0.579(3) 0.238(4) 0.3463(9) 0.107(4) Uani 0.304(13) 1 d G U P B 2
H42A H 0.569580 0.239803 0.324647 0.129 Uiso 0.304(13) 1 calc R U P B 2
C43A C 0.522(2) 0.183(4) 0.3645(12) 0.110(4) Uani 0.304(13) 1 d G U P B 2
H43A H 0.475079 0.147285 0.354898 0.132 Uiso 0.304(13) 1 calc R U P B 2
C44A C 0.536(3) 0.181(4) 0.3969(12) 0.112(3) Uani 0.304(13) 1 d DG U P B 2
C45A C 0.606(3) 0.234(4) 0.4112(9) 0.110(4) Uani 0.304(13) 1 d G U P B 2
H45A H 0.615491 0.232635 0.432847 0.131 Uiso 0.304(13) 1 calc R U P B 2
C46A C 0.663(2) 0.290(4) 0.3930(13) 0.108(4) Uani 0.304(13) 1 d G U P B 2
H46A H 0.709993 0.325153 0.402596 0.130 Uiso 0.304(13) 1 calc R U P B 2
C47A C 0.4765(18) 0.121(3) 0.4174(7) 0.118(4) Uani 0.304(13) 1 d D U P B 2
C48A C 0.408(3) 0.051(4) 0.3996(11) 0.125(7) Uani 0.304(13) 1 d D U P B 2
H48D H 0.371008 0.096611 0.386651 0.188 Uiso 0.304(13) 1 calc R U P B 2
H48E H 0.375367 0.012420 0.414309 0.188 Uiso 0.304(13) 1 calc R U P B 2
H48F H 0.435713 -0.001022 0.386634 0.188 Uiso 0.304(13) 1 calc R U P B 2
C49A C 0.537(3) 0.048(4) 0.4379(11) 0.125(7) Uani 0.304(13) 1 d D U P B 2
H49D H 0.532003 0.065237 0.459577 0.187 Uiso 0.304(13) 1 calc R U P B 2
H49E H 0.595283 0.060406 0.432587 0.187 Uiso 0.304(13) 1 calc R U P B 2
H49F H 0.522721 -0.027181 0.434241 0.187 Uiso 0.304(13) 1 calc R U P B 2
C50A C 0.431(3) 0.200(3) 0.4390(11) 0.125(6) Uani 0.304(13) 1 d D U P B 2
H50D H 0.453909 0.272645 0.436837 0.188 Uiso 0.304(13) 1 calc R U P B 2
H50E H 0.440609 0.176907 0.460374 0.188 Uiso 0.304(13) 1 calc R U P B 2
H50F H 0.370975 0.200929 0.433352 0.188 Uiso 0.304(13) 1 calc R U P B 2
C87A C 0.7514(13) 0.6589(17) 0.5030(4) 0.155(4) Uani 0.645(14) 1 d D U P C 2
C88A C 0.8443(15) 0.616(2) 0.5020(7) 0.166(7) Uani 0.645(14) 1 d D U P C 2
H88D H 0.874620 0.659993 0.487669 0.249 Uiso 0.645(14) 1 calc R U P C 2
H88E H 0.843404 0.541760 0.495127 0.249 Uiso 0.645(14) 1 calc R U P C 2
H88F H 0.872322 0.621073 0.522529 0.249 Uiso 0.645(14) 1 calc R U P C 2
C89A C 0.7569(19) 0.7792(16) 0.5145(7) 0.164(7) Uani 0.645(14) 1 d D U P C 2
H89D H 0.791232 0.782878 0.533803 0.246 Uiso 0.645(14) 1 calc R U P C 2
H89E H 0.700417 0.805792 0.517681 0.246 Uiso 0.645(14) 1 calc R U P C 2
H89F H 0.782348 0.823359 0.498981 0.246 Uiso 0.645(14) 1 calc R U P C 2
C90A C 0.7069(18) 0.592(2) 0.5280(6) 0.177(8) Uani 0.645(14) 1 d D U P C 2
H90D H 0.707746 0.515828 0.522523 0.265 Uiso 0.645(14) 1 calc R U P C 2
H90E H 0.648705 0.615772 0.528844 0.265 Uiso 0.645(14) 1 calc R U P C 2
H90F H 0.736544 0.602268 0.548063 0.265 Uiso 0.645(14) 1 calc R U P C 2
C81A C 0.5928(13) 0.6727(14) 0.4179(4) 0.128(3) Uani 0.645(14) 1 d DG U P C 2
C82A C 0.6753(15) 0.6323(17) 0.4163(4) 0.133(4) Uani 0.645(14) 1 d G U P C 2
H82A H 0.694620 0.610455 0.397106 0.160 Uiso 0.645(14) 1 calc R U P C 2
C83A C 0.7290(10) 0.6245(17) 0.4433(5) 0.140(4) Uani 0.645(14) 1 d G U P C 2
H83A H 0.784267 0.597431 0.442181 0.167 Uiso 0.645(14) 1 calc R U P C 2
C84A C 0.7002(14) 0.6571(15) 0.4719(4) 0.145(4) Uani 0.645(14) 1 d DG U P C 2
C85A C 0.6177(16) 0.6975(17) 0.4736(4) 0.141(4) Uani 0.645(14) 1 d G U P C 2
H85A H 0.598414 0.719339 0.492746 0.169 Uiso 0.645(14) 1 calc R U P C 2
C86A C 0.5640(11) 0.7053(16) 0.4466(5) 0.134(4) Uani 0.645(14) 1 d G U P C 2
H86A H 0.508765 0.732364 0.447671 0.161 Uiso 0.645(14) 1 calc R U P C 2
C91A C 0.1575(19) 0.947(3) 0.3611(9) 0.104(3) Uani 0.403(15) 1 d DG U P D 2
C92A C 0.089(2) 1.002(3) 0.3463(7) 0.107(4) Uani 0.403(15) 1 d G U P D 2
H92A H 0.082889 1.004828 0.324493 0.129 Uiso 0.403(15) 1 calc R U P D 2
C93A C 0.0283(19) 1.052(3) 0.3639(10) 0.111(4) Uani 0.403(15) 1 d G U P D 2
H93A H -0.017768 1.089016 0.353986 0.133 Uiso 0.403(15) 1 calc R U P D 2
C94A C 0.037(2) 1.048(3) 0.3964(9) 0.115(3) Uani 0.403(15) 1 d DG U P D 2
C95A C 0.106(3) 0.994(3) 0.4113(7) 0.112(4) Uani 0.403(15) 1 d G U P D 2
H95A H 0.111504 0.990703 0.433050 0.134 Uiso 0.403(15) 1 calc R U P D 2
C96A C 0.1661(19) 0.943(3) 0.3936(10) 0.107(4) Uani 0.403(15) 1 d G U P D 2
H96A H 0.212162 0.906514 0.403558 0.129 Uiso 0.403(15) 1 calc R U P D 2
C97A C -0.0238(15) 1.103(2) 0.4177(6) 0.123(4) Uani 0.403(15) 1 d D U P D 2
C98A C -0.086(3) 1.016(3) 0.4294(11) 0.136(6) Uani 0.403(15) 1 d D U P D 2
H98D H -0.102156 0.966463 0.412694 0.203 Uiso 0.403(15) 1 calc R U P D 2
H98E H -0.136532 1.051825 0.436174 0.203 Uiso 0.403(15) 1 calc R U P D 2
H98F H -0.058992 0.976592 0.446619 0.203 Uiso 0.403(15) 1 calc R U P D 2
C99A C 0.028(2) 1.151(4) 0.4463(9) 0.132(6) Uani 0.403(15) 1 d D U P D 2
H99D H 0.058230 1.093931 0.457465 0.198 Uiso 0.403(15) 1 calc R U P D 2
H99E H -0.010630 1.185959 0.459827 0.198 Uiso 0.403(15) 1 calc R U P D 2
H99F H 0.067710 1.203961 0.439281 0.198 Uiso 0.403(15) 1 calc R U P D 2
C101 C -0.076(3) 1.196(3) 0.4016(8) 0.130(6) Uani 0.403(15) 1 d D U P D 2
H10D H -0.038075 1.254229 0.396462 0.195 Uiso 0.403(15) 1 calc R U P D 2
H10E H -0.116936 1.223129 0.415518 0.195 Uiso 0.403(15) 1 calc R U P D 2
H10F H -0.105389 1.169455 0.382768 0.195 Uiso 0.403(15) 1 calc R U P D 2
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'
N N 0.0311 0.0180 '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'
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
N2 Pd1 N1 87.3(5) . . ?
N2 Pd1 N4 170.8(5) . . ?
N3 Pd1 N1 174.3(5) . . ?
N3 Pd1 N2 91.6(5) . . ?
N3 Pd1 N4 87.1(5) . . ?
N4 Pd1 N1 93.2(5) . . ?
C7 N1 Pd1 130.0(10) . . ?
C7 N1 C10 106.3(13) . . ?
C10 N1 Pd1 122.3(10) . . ?
C12 N2 Pd1 122.8(10) . . ?
C15 N2 Pd1 130.9(10) . . ?
C15 N2 C12 105.3(12) . . ?
C22 N3 Pd1 132.5(11) . . ?
C22 N3 C25 105.6(13) . . ?
C25 N3 Pd1 120.5(10) . . ?
C27 N4 Pd1 119.2(10) . . ?
C30 N4 Pd1 133.4(11) . . ?
C30 N4 C27 106.7(13) . . ?
C2 C1 C7 123.3(16) . . ?
C6 C1 C2 120.2(16) . . ?
C6 C1 C7 116.2(15) . . ?
C1 C2 C30 126.9(16) . . ?
C3 C2 C1 117.5(16) . . ?
C3 C2 C30 115.5(16) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(16) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.1(17) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.1(18) . . ?
C6 C5 H5 120.9 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(17) . . ?
C5 C6 H6 119.3 . . ?
N1 C7 C1 125.6(14) . . ?
N1 C7 C8 111.4(15) . . ?
C8 C7 C1 122.3(15) . . ?
C7 C8 H8 127.1 . . ?
C9 C8 C7 105.9(15) . . ?
C9 C8 H8 127.1 . . ?
C8 C9 H9 126.2 . . ?
C8 C9 C10 107.5(14) . . ?
C10 C9 H9 126.2 . . ?
N1 C10 C9 108.7(14) . . ?
C11 C10 N1 123.8(13) . . ?
C11 C10 C9 126.2(14) . . ?
C10 C11 C12 124.0(11) . . ?
C10 C11 C31 121.4(18) . . ?
C10 C11 C31A 115.6(18) . . ?
C12 C11 C31 113.7(17) . . ?
C12 C11 C31A 119.9(19) . . ?
N2 C12 C11 122.2(13) . . ?
N2 C12 C13 109.1(14) . . ?
C11 C12 C13 126.0(14) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 C12 107.0(15) . . ?
C14 C13 H13 126.5 . . ?
C13 C14 H14 125.3 . . ?
C13 C14 C15 109.5(15) . . ?
C15 C14 H14 125.3 . . ?
N2 C15 C14 109.0(14) . . ?
N2 C15 C16 123.4(14) . . ?
C14 C15 C16 127.1(15) . . ?
C17 C16 C15 116.6(15) . . ?
C17 C16 C21 118.1(16) . . ?
C21 C16 C15 125.4(16) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(16) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(17) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(17) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.5(17) . . ?
C21 C20 H20 120.7 . . ?
C16 C21 C22 121.5(15) . . ?
C20 C21 C16 121.0(17) . . ?
C20 C21 C22 117.4(16) . . ?
N3 C22 C21 122.7(15) . . ?
N3 C22 C23 109.0(15) . . ?
C23 C22 C21 128.0(16) . . ?
C22 C23 H23 125.1 . . ?
C24 C23 C22 109.9(16) . . ?
C24 C23 H23 125.1 . . ?
C23 C24 H24 127.1 . . ?
C23 C24 C25 105.7(15) . . ?
C25 C24 H24 127.1 . . ?
C24 C25 N3 109.7(14) . . ?
C26 C25 N3 123.3(14) . . ?
C26 C25 C24 124.9(16) . . ?
C25 C26 C27 121.9(12) . . ?
C25 C26 C41 120.6(16) . . ?
C25 C26 C41A 119(2) . . ?
C27 C26 C41 117.5(15) . . ?
C27 C26 C41A 119(2) . . ?
N4 C27 C26 125.7(14) . . ?
N4 C27 C28 108.2(14) . . ?
C26 C27 C28 124.4(15) . . ?
C27 C28 H28 125.7 . . ?
C29 C28 C27 108.6(16) . . ?
C29 C28 H28 125.7 . . ?
C28 C29 H29 127.7 . . ?
C28 C29 C30 104.7(16) . . ?
C30 C29 H29 127.7 . . ?
N4 C30 C2 123.9(16) . . ?
N4 C30 C29 111.7(15) . . ?
C29 C30 C2 124.3(16) . . ?
C32 C31 C11 116(3) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 C11 124(3) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C37 121(3) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 C37 119(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C34 C37 C38 106(2) . . ?
C34 C37 C39 117(3) . . ?
C34 C37 C40 111(2) . . ?
C38 C37 C40 107.7(13) . . ?
C39 C37 C38 108.7(13) . . ?
C39 C37 C40 106.2(12) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C26 120.4(17) . . ?
C42 C41 C46 120.0 . . ?
C46 C41 C26 119.5(17) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C47 120.1(17) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 C47 119.9(17) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C44 C47 C48 110.7(16) . . ?
C44 C47 C49 111.0(17) . . ?
C44 C47 C50 114.4(16) . . ?
C48 C47 C49 106.6(11) . . ?
C48 C47 C50 107.1(11) . . ?
C50 C47 C49 106.6(11) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 Pd2 N8 90.9(5) . . ?
N6 Pd2 N5 87.4(5) . . ?
N6 Pd2 N8 174.3(5) . . ?
N7 Pd2 N5 170.6(5) . . ?
N7 Pd2 N6 94.2(5) . . ?
N7 Pd2 N8 86.6(5) . . ?
C57 N5 Pd2 131.9(11) . . ?
C57 N5 C60 106.2(13) . . ?
C60 N5 Pd2 119.4(10) . . ?
C62 N6 Pd2 123.1(11) . . ?
C62 N6 C65 106.1(14) . . ?
C65 N6 Pd2 130.0(10) . . ?
C72 N7 Pd2 132.6(11) . . ?
C72 N7 C75 105.5(13) . . ?
C75 N7 Pd2 120.2(10) . . ?
C77 N8 Pd2 119.4(10) . . ?
C80 N8 Pd2 133.9(10) . . ?
C80 N8 C77 104.8(13) . . ?
C52 C51 C56 117.3(16) . . ?
C52 C51 C57 124.6(17) . . ?
C56 C51 C57 118.1(15) . . ?
C51 C52 C80 120.3(15) . . ?
C53 C52 C51 121.0(16) . . ?
C53 C52 C80 118.6(15) . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.5(16) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.3(16) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.9(17) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 121.0(16) . . ?
C55 C56 H56 119.5 . . ?
N5 C57 C51 121.8(15) . . ?
N5 C57 C58 110.9(14) . . ?
C58 C57 C51 125.9(15) . . ?
C57 C58 H58 127.1 . . ?
C59 C58 C57 105.9(15) . . ?
C59 C58 H58 127.1 . . ?
C58 C59 H59 126.0 . . ?
C58 C59 C60 108.1(15) . . ?
C60 C59 H59 126.0 . . ?
C59 C60 N5 108.9(14) . . ?
C61 C60 N5 123.6(14) . . ?
C61 C60 C59 124.9(15) . . ?
C60 C61 C62 122.6(12) . . ?
C60 C61 C81 119(2) . . ?
C60 C61 C81A 123.1(12) . . ?
C62 C61 C81 118(2) . . ?
C62 C61 C81A 113.6(12) . . ?
N6 C62 C61 123.5(14) . . ?
N6 C62 C63 109.1(15) . . ?
C63 C62 C61 125.6(15) . . ?
C62 C63 H63 125.7 . . ?
C64 C63 C62 108.6(16) . . ?
C64 C63 H63 125.7 . . ?
C63 C64 H64 127.1 . . ?
C63 C64 C65 105.9(16) . . ?
C65 C64 H64 127.1 . . ?
N6 C65 C64 110.3(15) . . ?
N6 C65 C66 126.1(15) . . ?
C64 C65 C66 123.5(17) . . ?
C67 C66 C65 113.9(17) . . ?
C67 C66 C71 120.0(17) . . ?
C71 C66 C65 126.0(17) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.6(18) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 118.7 . . ?
C67 C68 C69 122.6(18) . . ?
C69 C68 H68 118.7 . . ?
C68 C69 H69 121.7 . . ?
C68 C69 C70 116.6(17) . . ?
C70 C69 H69 121.7 . . ?
C69 C70 H70 119.7 . . ?
C69 C70 C71 120.6(17) . . ?
C71 C70 H70 119.7 . . ?
C66 C71 C70 119.3(17) . . ?
C66 C71 C72 126.3(16) . . ?
C70 C71 C72 114.4(16) . . ?
N7 C72 C71 124.9(15) . . ?
N7 C72 C73 112.1(14) . . ?
C73 C72 C71 123.0(15) . . ?
C72 C73 H73 126.9 . . ?
C74 C73 C72 106.1(14) . . ?
C74 C73 H73 126.9 . . ?
C73 C74 H74 126.4 . . ?
C73 C74 C75 107.2(15) . . ?
C75 C74 H74 126.4 . . ?
N7 C75 C74 108.7(14) . . ?
C76 C75 N7 123.2(13) . . ?
C76 C75 C74 127.5(15) . . ?
C75 C76 C77 123.2(12) . . ?
C75 C76 C91 120.3(16) . . ?
C75 C76 C91A 118.4(19) . . ?
C77 C76 C91 116.3(16) . . ?
C77 C76 C91A 118.5(19) . . ?
C76 C77 N8 122.7(13) . . ?
C76 C77 C78 128.4(15) . . ?
C78 C77 N8 107.1(14) . . ?
C77 C78 H78 125.2 . . ?
C79 C78 C77 109.7(15) . . ?
C79 C78 H78 125.2 . . ?
C78 C79 H79 126.0 . . ?
C78 C79 C80 108.0(15) . . ?
C80 C79 H79 126.0 . . ?
N8 C80 C52 119.8(13) . . ?
C79 C80 N8 110.4(15) . . ?
C79 C80 C52 129.5(15) . . ?
C82 C81 C61 118(3) . . ?
C82 C81 C86 120.0 . . ?
C86 C81 C61 119(3) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C84 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C87 113(3) . . ?
C85 C84 C83 120.0 . . ?
C85 C84 C87 126(3) . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C81 C86 H86 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
C84 C87 C88 106(3) . . ?
C84 C87 C89 116(2) . . ?
C84 C87 C90 109(3) . . ?
C88 C87 C90 108.7(14) . . ?
C89 C87 C88 108.6(14) . . ?
C89 C87 C90 108.6(14) . . ?
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 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 C76 125(2) . . ?
C92 C91 C96 120.0 . . ?
C96 C91 C76 114(2) . . ?
C91 C92 H92 120.0 . . ?
C91 C92 C93 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 C97 120(2) . . ?
C95 C94 C93 120.0 . . ?
C95 C94 C97 120(2) . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C91 C96 H96 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C94 C97 C98 111.2(19) . . ?
C94 C97 C99 114(2) . . ?
C94 C97 C100 108.3(19) . . ?
C99 C97 C98 107.5(12) . . ?
C99 C97 C100 108.2(12) . . ?
C100 C97 C98 107.9(12) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10A 109.5 . . ?
C97 C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C32A C31A C11 118(3) . . ?
C32A C31A C36A 120.0 . . ?
C36A C31A C11 121(3) . . ?
C31A C32A H32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A C37A 123(3) . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A C37A 116(3) . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C34A C37A C40A 107(3) . . ?
C34A C37A C39A 111(3) . . ?
C34A C37A C38A 115(3) . . ?
C39A C37A C40A 105.7(13) . . ?
C38A C37A C40A 108.5(13) . . ?
C38A C37A C39A 109.0(13) . . ?
C37A C40A H40D 110.1 . . ?
C37A C40A H40E 110.1 . . ?
C37A C40A H40F 108.2 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C42A C41A C26 127(4) . . ?
C42A C41A C46A 120.0 . . ?
C46A C41A C26 113(4) . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A C47A 122(4) . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A C47A 118(4) . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C41A C46A H46A 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C44A C47A C48A 115(4) . . ?
C44A C47A C49A 103(3) . . ?
C44A C47A C50A 112(3) . . ?
C48A C47A C49A 109.8(14) . . ?
C48A C47A C50A 108.6(14) . . ?
C50A C47A C49A 108.4(14) . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47A C50A H50D 109.5 . . ?
C47A C50A H50E 109.5 . . ?
C47A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C88A C87A C89A 107.1(12) . . ?
C88A C87A C90A 107.7(12) . . ?
C90A C87A C89A 107.7(12) . . ?
C84A C87A C88A 115(2) . . ?
C84A C87A C89A 107.9(16) . . ?
C84A C87A C90A 111.2(17) . . ?
C87A C88A H88D 109.5 . . ?
C87A C88A H88E 109.5 . . ?
C87A C88A H88F 109.5 . . ?
H88D C88A H88E 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
C87A C89A H89D 109.5 . . ?
C87A C89A H89E 109.5 . . ?
C87A C89A H89F 109.5 . . ?
H89D C89A H89E 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?
C87A C90A H90D 109.5 . . ?
C87A C90A H90E 109.5 . . ?
C87A C90A H90F 109.5 . . ?
H90D C90A H90E 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
C82A C81A C61 121.2(18) . . ?
C82A C81A C86A 120.0 . . ?
C86A C81A C61 118.6(18) . . ?
C81A C82A H82A 120.0 . . ?
C81A C82A C83A 120.0 . . ?
C83A C82A H82A 120.0 . . ?
C82A C83A H83A 120.0 . . ?
C82A C83A C84A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C83A C84A C87A 126.6(19) . . ?
C85A C84A C87A 113.3(19) . . ?
C85A C84A C83A 120.0 . . ?
C84A C85A H85A 120.0 . . ?
C84A C85A C86A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C81A C86A H86A 120.0 . . ?
C85A C86A C81A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C92A C91A C76 119(3) . . ?
C92A C91A C96A 120.0 . . ?
C96A C91A C76 121(3) . . ?
C91A C92A H92A 120.0 . . ?
C91A C92A C93A 120.0 . . ?
C93A C92A H92A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C94A C93A C92A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C93A C94A C95A 120.0 . . ?
C93A C94A C97A 124(3) . . ?
C95A C94A C97A 116(3) . . ?
C94A C95A H95A 120.0 . . ?
C96A C95A C94A 120.0 . . ?
C96A C95A H95A 120.0 . . ?
C91A C96A H96A 120.0 . . ?
C95A C96A C91A 120.0 . . ?
C95A C96A H96A 120.0 . . ?
C94A C97A C98A 109(3) . . ?
C94A C97A C99A 109(3) . . ?
C94A C97A C101 113(3) . . ?
C98A C97A C101 108.9(13) . . ?
C99A C97A C98A 108.6(13) . . ?
C99A C97A C101 107.6(13) . . ?
C97A C98A H98D 109.5 . . ?
C97A C98A H98E 109.5 . . ?
C97A C98A H98F 109.5 . . ?
H98D C98A H98E 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
C97A C99A H99D 109.5 . . ?
C97A C99A H99E 109.5 . . ?
C97A C99A H99F 109.5 . . ?
H99D C99A H99E 109.5 . . ?
H99D C99A H99F 109.5 . . ?
H99E C99A H99F 109.5 . . ?
C97A C101 H10D 109.5 . . ?
C97A C101 H10E 109.5 . . ?
C97A C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
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 N1 1.993(12) . ?
Pd1 N2 1.972(12) . ?
Pd1 N3 1.969(12) . ?
Pd1 N4 1.992(13) . ?
N1 C7 1.358(17) . ?
N1 C10 1.408(17) . ?
N2 C12 1.411(17) . ?
N2 C15 1.388(17) . ?
N3 C22 1.373(18) . ?
N3 C25 1.424(18) . ?
N4 C27 1.394(17) . ?
N4 C30 1.355(18) . ?
C1 C2 1.43(2) . ?
C1 C6 1.424(19) . ?
C1 C7 1.45(2) . ?
C2 C3 1.404(19) . ?
C2 C30 1.44(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.43(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.37(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.40(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.439(19) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.441(18) . ?
C10 C11 1.405(18) . ?
C11 C12 1.415(19) . ?
C11 C31 1.508(10) . ?
C11 C31A 1.509(10) . ?
C12 C13 1.436(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.331(19) . ?
C14 H14 0.9300 . ?
C14 C15 1.422(19) . ?
C15 C16 1.43(2) . ?
C16 C17 1.40(2) . ?
C16 C21 1.41(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.407(19) . ?
C18 H18 0.9300 . ?
C18 C19 1.34(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.400(19) . ?
C20 H20 0.9300 . ?
C20 C21 1.405(19) . ?
C21 C22 1.44(2) . ?
C22 C23 1.391(19) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(19) . ?
C24 H24 0.9300 . ?
C24 C25 1.399(19) . ?
C25 C26 1.390(19) . ?
C26 C27 1.409(19) . ?
C26 C41 1.507(9) . ?
C26 C41A 1.497(10) . ?
C27 C28 1.434(19) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(19) . ?
C29 H29 0.9300 . ?
C29 C30 1.44(2) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 C37 1.519(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 H36 0.9300 . ?
C37 C38 1.548(10) . ?
C37 C39 1.546(10) . ?
C37 C40 1.550(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 H42 0.9300 . ?
C42 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C44 C47 1.519(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.3900 . ?
C46 H46 0.9300 . ?
C47 C48 1.547(10) . ?
C47 C49 1.554(10) . ?
C47 C50 1.551(10) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
Pd2 N5 1.977(12) . ?
Pd2 N6 1.977(12) . ?
Pd2 N7 1.975(12) . ?
Pd2 N8 1.980(12) . ?
N5 C57 1.342(18) . ?
N5 C60 1.418(17) . ?
N6 C62 1.380(17) . ?
N6 C65 1.401(18) . ?
N7 C72 1.337(17) . ?
N7 C75 1.407(17) . ?
N8 C77 1.424(17) . ?
N8 C80 1.414(17) . ?
C51 C52 1.40(2) . ?
C51 C56 1.40(2) . ?
C51 C57 1.47(2) . ?
C52 C53 1.357(19) . ?
C52 C80 1.499(19) . ?
C53 H53 0.9300 . ?
C53 C54 1.378(19) . ?
C54 H54 0.9300 . ?
C54 C55 1.355(19) . ?
C55 H55 0.9300 . ?
C55 C56 1.341(19) . ?
C56 H56 0.9300 . ?
C57 C58 1.452(19) . ?
C58 H58 0.9300 . ?
C58 C59 1.37(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.42(2) . ?
C60 C61 1.413(19) . ?
C61 C62 1.42(2) . ?
C61 C81 1.500(10) . ?
C61 C81A 1.494(9) . ?
C62 C63 1.41(2) . ?
C63 H63 0.9300 . ?
C63 C64 1.39(2) . ?
C64 H64 0.9300 . ?
C64 C65 1.407(19) . ?
C65 C66 1.43(2) . ?
C66 C67 1.38(2) . ?
C66 C71 1.39(2) . ?
C67 H67 0.9300 . ?
C67 C68 1.38(2) . ?
C68 H68 0.9300 . ?
C68 C69 1.40(2) . ?
C69 H69 0.9300 . ?
C69 C70 1.42(2) . ?
C70 H70 0.9300 . ?
C70 C71 1.44(2) . ?
C71 C72 1.48(2) . ?
C72 C73 1.427(19) . ?
C73 H73 0.9300 . ?
C73 C74 1.361(18) . ?
C74 H74 0.9300 . ?
C74 C75 1.434(18) . ?
C75 C76 1.391(18) . ?
C76 C77 1.405(18) . ?
C76 C91 1.507(10) . ?
C76 C91A 1.505(10) . ?
C77 C78 1.407(18) . ?
C78 H78 0.9300 . ?
C78 C79 1.353(18) . ?
C79 H79 0.9300 . ?
C79 C80 1.365(18) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 H82 0.9300 . ?
C82 C83 1.3900 . ?
C83 H83 0.9300 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C84 C87 1.503(10) . ?
C85 H85 0.9300 . ?
C85 C86 1.3900 . ?
C86 H86 0.9300 . ?
C87 C88 1.544(10) . ?
C87 C89 1.541(10) . ?
C87 C90 1.545(10) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 H92 0.9300 . ?
C92 C93 1.3900 . ?
C93 H93 0.9300 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C94 C97 1.513(10) . ?
C95 H95 0.9300 . ?
C95 C96 1.3900 . ?
C96 H96 0.9300 . ?
C97 C98 1.551(10) . ?
C97 C99 1.543(10) . ?
C97 C100 1.546(10) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A H32A 0.9300 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9300 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C34A C37A 1.518(10) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9300 . ?
C37A C40A 1.551(10) . ?
C37A C39A 1.550(10) . ?
C37A C38A 1.548(10) . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9602 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C42A H42A 0.9300 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9300 . ?
C43A C44A 1.3900 . ?
C44A C45A 1.3900 . ?
C44A C47A 1.504(10) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.3900 . ?
C46A H46A 0.9300 . ?
C47A C48A 1.542(10) . ?
C47A C49A 1.544(10) . ?
C47A C50A 1.542(10) . ?
C48A H48D 0.9600 . ?
C48A H48E 0.9600 . ?
C48A H48F 0.9600 . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?
C87A C88A 1.547(10) . ?
C87A C89A 1.555(10) . ?
C87A C90A 1.548(10) . ?
C87A C84A 1.509(10) . ?
C88A H88D 0.9600 . ?
C88A H88E 0.9600 . ?
C88A H88F 0.9600 . ?
C89A H89D 0.9600 . ?
C89A H89E 0.9600 . ?
C89A H89F 0.9600 . ?
C90A H90D 0.9600 . ?
C90A H90E 0.9600 . ?
C90A H90F 0.9600 . ?
C81A C82A 1.3900 . ?
C81A C86A 1.3900 . ?
C82A H82A 0.9300 . ?
C82A C83A 1.3900 . ?
C83A H83A 0.9300 . ?
C83A C84A 1.3900 . ?
C84A C85A 1.3900 . ?
C85A H85A 0.9300 . ?
C85A C86A 1.3900 . ?
C86A H86A 0.9300 . ?
C91A C92A 1.3900 . ?
C91A C96A 1.3900 . ?
C92A H92A 0.9300 . ?
C92A C93A 1.3900 . ?
C93A H93A 0.9300 . ?
C93A C94A 1.3900 . ?
C94A C95A 1.3900 . ?
C94A C97A 1.509(10) . ?
C95A H95A 0.9300 . ?
C95A C96A 1.3900 . ?
C96A H96A 0.9300 . ?
C97A C98A 1.545(10) . ?
C97A C99A 1.543(10) . ?
C97A C101 1.546(10) . ?
C98A H98D 0.9600 . ?
C98A H98E 0.9600 . ?
C98A H98F 0.9600 . ?
C99A H99D 0.9600 . ?
C99A H99E 0.9600 . ?
C99A H99F 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
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 C7 C1 22(2) . . . . ?
Pd1 N1 C7 C8 -166.7(10) . . . . ?
Pd1 N1 C10 C9 166.1(10) . . . . ?
Pd1 N1 C10 C11 -26(2) . . . . ?
Pd1 N2 C12 C11 32(2) . . . . ?
Pd1 N2 C12 C13 -165.9(10) . . . . ?
Pd1 N2 C15 C14 164.5(10) . . . . ?
Pd1 N2 C15 C16 -23(2) . . . . ?
Pd1 N3 C22 C21 18(2) . . . . ?
Pd1 N3 C22 C23 -166.6(10) . . . . ?
Pd1 N3 C25 C24 167.8(10) . . . . ?
Pd1 N3 C25 C26 -28(2) . . . . ?
Pd1 N4 C27 C26 26(2) . . . . ?
Pd1 N4 C27 C28 -168.6(10) . . . . ?
Pd1 N4 C30 C2 -12(2) . . . . ?
Pd1 N4 C30 C29 168.9(11) . . . . ?
N1 C7 C8 C9 1.8(18) . . . . ?
N1 C10 C11 C12 -1(3) . . . . ?
N1 C10 C11 C31 -169(2) . . . . ?
N1 C10 C11 C31A -172(2) . . . . ?
N2 C12 C13 C14 -2.2(18) . . . . ?
N2 C15 C16 C17 -122.1(16) . . . . ?
N2 C15 C16 C21 56(2) . . . . ?
N3 C22 C23 C24 1.0(19) . . . . ?
N3 C25 C26 C27 -8(2) . . . . ?
N3 C25 C26 C41 172.1(16) . . . . ?
N3 C25 C26 C41A 174(3) . . . . ?
N4 C27 C28 C29 -4.1(18) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C1 C2 C30 N4 48(2) . . . . ?
C1 C2 C30 C29 -132.6(18) . . . . ?
C1 C7 C8 C9 173.0(15) . . . . ?
C2 C1 C6 C5 2(2) . . . . ?
C2 C1 C7 N1 -59(2) . . . . ?
C2 C1 C7 C8 131.3(17) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
C3 C2 C30 N4 -134.6(16) . . . . ?
C3 C2 C30 C29 45(2) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C4 C5 C6 C1 -1(2) . . . . ?
C6 C1 C2 C3 -1(2) . . . . ?
C6 C1 C2 C30 176.8(15) . . . . ?
C6 C1 C7 N1 127.6(16) . . . . ?
C6 C1 C7 C8 -42(2) . . . . ?
C7 N1 C10 C9 -1.9(17) . . . . ?
C7 N1 C10 C11 165.9(15) . . . . ?
C7 C1 C2 C3 -174.0(14) . . . . ?
C7 C1 C2 C30 3(3) . . . . ?
C7 C1 C6 C5 175.6(15) . . . . ?
C7 C8 C9 C10 -2.9(18) . . . . ?
C8 C9 C10 N1 3.1(18) . . . . ?
C8 C9 C10 C11 -164.4(16) . . . . ?
C9 C10 C11 C12 165.1(15) . . . . ?
C9 C10 C11 C31 -3(3) . . . . ?
C9 C10 C11 C31A -6(3) . . . . ?
C10 N1 C7 C1 -170.8(15) . . . . ?
C10 N1 C7 C8 0.1(17) . . . . ?
C10 C11 C12 N2 -2(3) . . . . ?
C10 C11 C12 C13 -161.3(15) . . . . ?
C10 C11 C31 C32 50(2) . . . . ?
C10 C11 C31 C36 -132.8(19) . . . . ?
C10 C11 C31A C32A 72(2) . . . . ?
C10 C11 C31A C36A -120(2) . . . . ?
C11 C12 C13 C14 159.3(16) . . . . ?
C11 C31 C32 C33 177(2) . . . . ?
C11 C31 C36 C35 -177(3) . . . . ?
C11 C31A C32A C33A 169(3) . . . . ?
C11 C31A C36A C35A -169(3) . . . . ?
C12 N2 C15 C14 -3.9(16) . . . . ?
C12 N2 C15 C16 168.9(15) . . . . ?
C12 C11 C31 C32 -119.7(18) . . . . ?
C12 C11 C31 C36 58(3) . . . . ?
C12 C11 C31A C32A -100(2) . . . . ?
C12 C11 C31A C36A 69(3) . . . . ?
C12 C13 C14 C15 -0.3(19) . . . . ?
C13 C14 C15 N2 2.7(19) . . . . ?
C13 C14 C15 C16 -169.7(16) . . . . ?
C14 C15 C16 C17 49(2) . . . . ?
C14 C15 C16 C21 -132.1(17) . . . . ?
C15 N2 C12 C11 -158.6(15) . . . . ?
C15 N2 C12 C13 3.8(16) . . . . ?
C15 C16 C17 C18 179.1(14) . . . . ?
C15 C16 C21 C20 -179.0(15) . . . . ?
C15 C16 C21 C22 5(2) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C16 C21 C22 N3 -60(2) . . . . ?
C16 C21 C22 C23 125.2(18) . . . . ?
C17 C16 C21 C20 0(2) . . . . ?
C17 C16 C21 C22 -176.4(14) . . . . ?
C17 C18 C19 C20 2(3) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C19 C20 C21 C16 1(2) . . . . ?
C19 C20 C21 C22 177.5(14) . . . . ?
C20 C21 C22 N3 123.4(16) . . . . ?
C20 C21 C22 C23 -51(2) . . . . ?
C21 C16 C17 C18 0(2) . . . . ?
C21 C22 C23 C24 176.0(15) . . . . ?
C22 N3 C25 C24 -0.4(17) . . . . ?
C22 N3 C25 C26 163.7(15) . . . . ?
C22 C23 C24 C25 -1.2(18) . . . . ?
C23 C24 C25 N3 1.0(18) . . . . ?
C23 C24 C25 C26 -162.8(15) . . . . ?
C24 C25 C26 C27 153.5(16) . . . . ?
C24 C25 C26 C41 -26(3) . . . . ?
C24 C25 C26 C41A -24(4) . . . . ?
C25 N3 C22 C21 -175.7(14) . . . . ?
C25 N3 C22 C23 -0.3(17) . . . . ?
C25 C26 C27 N4 9(3) . . . . ?
C25 C26 C27 C28 -154.2(16) . . . . ?
C25 C26 C41 C42 108.8(17) . . . . ?
C25 C26 C41 C46 -73(2) . . . . ?
C25 C26 C41A C42A 91(3) . . . . ?
C25 C26 C41A C46A -95(3) . . . . ?
C26 C27 C28 C29 161.6(16) . . . . ?
C26 C41 C42 C43 178(2) . . . . ?
C26 C41 C46 C45 -178(2) . . . . ?
C26 C41A C42A C43A 174(4) . . . . ?
C26 C41A C46A C45A -175(4) . . . . ?
C27 N4 C30 C2 178.6(16) . . . . ?
C27 N4 C30 C29 -1.0(18) . . . . ?
C27 C26 C41 C42 -71(2) . . . . ?
C27 C26 C41 C46 107.5(16) . . . . ?
C27 C26 C41A C42A -87(4) . . . . ?
C27 C26 C41A C46A 88(3) . . . . ?
C27 C28 C29 C30 3.3(18) . . . . ?
C28 C29 C30 N4 -1.5(19) . . . . ?
C28 C29 C30 C2 179.0(16) . . . . ?
C30 N4 C27 C26 -162.5(16) . . . . ?
C30 N4 C27 C28 3.0(17) . . . . ?
C30 C2 C3 C4 -179.0(14) . . . . ?
C31 C11 C12 N2 167(2) . . . . ?
C31 C11 C12 C13 8(3) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C37 178(3) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C33 C34 C37 C38 63(2) . . . . ?
C33 C34 C37 C39 -175.6(18) . . . . ?
C33 C34 C37 C40 -53(3) . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C35 C34 C37 C38 -118(2) . . . . ?
C35 C34 C37 C39 3(3) . . . . ?
C35 C34 C37 C40 125(2) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C37 C34 C35 C36 -179(3) . . . . ?
C41 C26 C27 N4 -171.2(17) . . . . ?
C41 C26 C27 C28 26(2) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C42 C43 C44 C47 -179(2) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C47 C48 -82.2(17) . . . . ?
C43 C44 C47 C49 36.0(19) . . . . ?
C43 C44 C47 C50 156.6(13) . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C45 C44 C47 C48 98.8(16) . . . . ?
C45 C44 C47 C49 -143.0(14) . . . . ?
C45 C44 C47 C50 -22(2) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C47 C44 C45 C46 179(2) . . . . ?
Pd2 N5 C57 C51 31(2) . . . . ?
Pd2 N5 C57 C58 -161.8(11) . . . . ?
Pd2 N5 C60 C59 162.9(11) . . . . ?
Pd2 N5 C60 C61 -34(2) . . . . ?
Pd2 N6 C62 C61 23(2) . . . . ?
Pd2 N6 C62 C63 -171.5(10) . . . . ?
Pd2 N6 C65 C64 170.8(10) . . . . ?
Pd2 N6 C65 C66 -12(2) . . . . ?
Pd2 N7 C72 C71 17(2) . . . . ?
Pd2 N7 C72 C73 -163.7(10) . . . . ?
Pd2 N7 C75 C74 163.0(9) . . . . ?
Pd2 N7 C75 C76 -25.4(19) . . . . ?
Pd2 N8 C77 C76 26.5(18) . . . . ?
Pd2 N8 C77 C78 -168.1(9) . . . . ?
Pd2 N8 C80 C52 -20(2) . . . . ?
Pd2 N8 C80 C79 166.7(11) . . . . ?
N5 C57 C58 C59 2.0(19) . . . . ?
N5 C60 C61 C62 1(3) . . . . ?
N5 C60 C61 C81 -175(2) . . . . ?
N5 C60 C61 C81A -168.9(18) . . . . ?
N6 C62 C63 C64 0.3(19) . . . . ?
N6 C65 C66 C67 -133.9(16) . . . . ?
N6 C65 C66 C71 51(3) . . . . ?
N7 C72 C73 C74 2.7(18) . . . . ?
N7 C75 C76 C77 -14(2) . . . . ?
N7 C75 C76 C91 170.6(17) . . . . ?
N7 C75 C76 C91A 166(2) . . . . ?
N8 C77 C78 C79 -0.3(17) . . . . ?
C51 C52 C53 C54 2(2) . . . . ?
C51 C52 C80 N8 60(2) . . . . ?
C51 C52 C80 C79 -127.3(18) . . . . ?
C51 C57 C58 C59 168.7(16) . . . . ?
C52 C51 C56 C55 2(2) . . . . ?
C52 C51 C57 N5 -64(2) . . . . ?
C52 C51 C57 C58 130.5(18) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
C53 C52 C80 N8 -121.0(16) . . . . ?
C53 C52 C80 C79 51(2) . . . . ?
C53 C54 C55 C56 0(2) . . . . ?
C54 C55 C56 C51 -1(2) . . . . ?
C56 C51 C52 C53 -2(2) . . . . ?
C56 C51 C52 C80 176.3(14) . . . . ?
C56 C51 C57 N5 116.4(18) . . . . ?
C56 C51 C57 C58 -49(2) . . . . ?
C57 N5 C60 C59 -1.3(18) . . . . ?
C57 N5 C60 C61 161.4(16) . . . . ?
C57 C51 C52 C53 178.3(15) . . . . ?
C57 C51 C52 C80 -3(2) . . . . ?
C57 C51 C56 C55 -178.7(14) . . . . ?
C57 C58 C59 C60 -2.7(19) . . . . ?
C58 C59 C60 N5 3(2) . . . . ?
C58 C59 C60 C61 -159.8(16) . . . . ?
C59 C60 C61 C62 160.6(16) . . . . ?
C59 C60 C61 C81 -16(3) . . . . ?
C59 C60 C61 C81A -9(3) . . . . ?
C60 N5 C57 C51 -167.8(15) . . . . ?
C60 N5 C57 C58 -0.4(18) . . . . ?
C60 C61 C62 N6 6(3) . . . . ?
C60 C61 C62 C63 -157.2(17) . . . . ?
C60 C61 C81 C82 78(3) . . . . ?
C60 C61 C81 C86 -119(2) . . . . ?
C60 C61 C81A C82A 96.8(19) . . . . ?
C60 C61 C81A C86A -88.4(19) . . . . ?
C61 C62 C63 C64 165.3(16) . . . . ?
C61 C81 C82 C83 163(3) . . . . ?
C61 C81 C86 C85 -162(3) . . . . ?
C61 C81A C82A C83A 174.8(11) . . . . ?
C61 C81A C86A C85A -174.9(11) . . . . ?
C62 N6 C65 C64 1.1(18) . . . . ?
C62 N6 C65 C66 178.8(16) . . . . ?
C62 C61 C81 C82 -98(3) . . . . ?
C62 C61 C81 C86 65(3) . . . . ?
C62 C61 C81A C82A -73.8(17) . . . . ?
C62 C61 C81A C86A 101.1(16) . . . . ?
C62 C63 C64 C65 0.4(19) . . . . ?
C63 C64 C65 N6 -1.0(18) . . . . ?
C63 C64 C65 C66 -178.6(15) . . . . ?
C64 C65 C66 C67 43(2) . . . . ?
C64 C65 C66 C71 -131.5(18) . . . . ?
C65 N6 C62 C61 -166.2(15) . . . . ?
C65 N6 C62 C63 -0.9(18) . . . . ?
C65 C66 C67 C68 -178.5(14) . . . . ?
C65 C66 C71 C70 173.3(14) . . . . ?
C65 C66 C71 C72 -4(3) . . . . ?
C66 C67 C68 C69 5(3) . . . . ?
C66 C71 C72 N7 -50(2) . . . . ?
C66 C71 C72 C73 131.1(17) . . . . ?
C67 C66 C71 C70 -1(2) . . . . ?
C67 C66 C71 C72 -178.2(15) . . . . ?
C67 C68 C69 C70 -3(2) . . . . ?
C68 C69 C70 C71 -2(2) . . . . ?
C69 C70 C71 C66 4(2) . . . . ?
C69 C70 C71 C72 -178.8(14) . . . . ?
C70 C71 C72 N7 133.3(16) . . . . ?
C70 C71 C72 C73 -46(2) . . . . ?
C71 C66 C67 C68 -3(2) . . . . ?
C71 C72 C73 C74 -178.0(15) . . . . ?
C72 N7 C75 C74 -3.8(16) . . . . ?
C72 N7 C75 C76 167.8(14) . . . . ?
C72 C73 C74 C75 -4.9(17) . . . . ?
C73 C74 C75 N7 5.6(17) . . . . ?
C73 C74 C75 C76 -165.6(15) . . . . ?
C74 C75 C76 C77 156.1(15) . . . . ?
C74 C75 C76 C91 -19(3) . . . . ?
C74 C75 C76 C91A -24(3) . . . . ?
C75 N7 C72 C71 -178.5(15) . . . . ?
C75 N7 C72 C73 0.8(17) . . . . ?
C75 C76 C77 N8 13(2) . . . . ?
C75 C76 C77 C78 -149.0(16) . . . . ?
C75 C76 C91 C92 61(2) . . . . ?
C75 C76 C91 C96 -110.6(17) . . . . ?
C75 C76 C91A C92A 85(2) . . . . ?
C75 C76 C91A C96A -94(3) . . . . ?
C76 C77 C78 C79 164.0(15) . . . . ?
C76 C91 C92 C93 -171(2) . . . . ?
C76 C91 C96 C95 172(2) . . . . ?
C76 C91A C92A C93A -179(3) . . . . ?
C76 C91A C96A C95A 179(3) . . . . ?
C77 N8 C80 C52 177.0(13) . . . . ?
C77 N8 C80 C79 3.3(16) . . . . ?
C77 C76 C91 C92 -115.2(17) . . . . ?
C77 C76 C91 C96 73.5(19) . . . . ?
C77 C76 C91A C92A -96(2) . . . . ?
C77 C76 C91A C96A 85(3) . . . . ?
C77 C78 C79 C80 2.4(18) . . . . ?
C78 C79 C80 N8 -3.6(18) . . . . ?
C78 C79 C80 C52 -176.5(15) . . . . ?
C80 N8 C77 C76 -167.2(13) . . . . ?
C80 N8 C77 C78 -1.8(15) . . . . ?
C80 C52 C53 C54 -176.8(14) . . . . ?
C81 C61 C62 N6 -178(2) . . . . ?
C81 C61 C62 C63 19(3) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C82 C83 C84 C87 -168(3) . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C83 C84 C87 C88 -15(3) . . . . ?
C83 C84 C87 C89 105(3) . . . . ?
C83 C84 C87 C90 -132(3) . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C85 C84 C87 C88 178(3) . . . . ?
C85 C84 C87 C89 -62(4) . . . . ?
C85 C84 C87 C90 61(3) . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
C87 C84 C85 C86 166(4) . . . . ?
C91 C76 C77 N8 -171.2(17) . . . . ?
C91 C76 C77 C78 27(3) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C92 C93 C94 C97 -175(2) . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C93 C94 C97 C98 65(2) . . . . ?
C93 C94 C97 C99 -173.3(16) . . . . ?
C93 C94 C97 C100 -53(2) . . . . ?
C94 C95 C96 C91 0.0 . . . . ?
C95 C94 C97 C98 -110.0(19) . . . . ?
C95 C94 C97 C99 11(2) . . . . ?
C95 C94 C97 C100 131.6(17) . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C97 C94 C95 C96 175(2) . . . . ?
C31A C11 C12 N2 169(2) . . . . ?
C31A C11 C12 C13 10(3) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C32A C33A C34A C37A -172(3) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C33A C34A C37A C40A -28(3) . . . . ?
C33A C34A C37A C39A -142(2) . . . . ?
C33A C34A C37A C38A 93(3) . . . . ?
C34A C35A C36A C31A 0.0 . . . . ?
C35A C34A C37A C40A 160(2) . . . . ?
C35A C34A C37A C39A 45(3) . . . . ?
C35A C34A C37A C38A -80(3) . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
C37A C34A C35A C36A 173(3) . . . . ?
C41A C26 C27 N4 -174(3) . . . . ?
C41A C26 C27 C28 23(4) . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C41A C46A C45A 0.0 . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C42A C43A C44A C47A -180(4) . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C43A C44A C47A C48A 8(4) . . . . ?
C43A C44A C47A C49A 128(3) . . . . ?
C43A C44A C47A C50A -116(3) . . . . ?
C44A C45A C46A C41A 0.0 . . . . ?
C45A C44A C47A C48A -171(3) . . . . ?
C45A C44A C47A C49A -52(4) . . . . ?
C45A C44A C47A C50A 65(4) . . . . ?
C46A C41A C42A C43A 0.0 . . . . ?
C47A C44A C45A C46A 180(4) . . . . ?
C87A C84A C85A C86A 177.3(10) . . . . ?
C88A C87A C84A C83A -1.9(19) . . . . ?
C88A C87A C84A C85A -179.0(14) . . . . ?
C89A C87A C84A C83A 117.5(16) . . . . ?
C89A C87A C84A C85A -59.6(16) . . . . ?
C90A C87A C84A C83A -124.6(15) . . . . ?
C90A C87A C84A C85A 58.3(16) . . . . ?
C81A C61 C62 N6 176.3(17) . . . . ?
C81A C61 C62 C63 13(3) . . . . ?
C81A C82A C83A C84A 0.0 . . . . ?
C82A C81A C86A C85A 0.0 . . . . ?
C82A C83A C84A C87A -176.9(12) . . . . ?
C82A C83A C84A C85A 0.0 . . . . ?
C83A C84A C85A C86A 0.0 . . . . ?
C84A C85A C86A C81A 0.0 . . . . ?
C86A C81A C82A C83A 0.0 . . . . ?
C91A C76 C77 N8 -167(2) . . . . ?
C91A C76 C77 C78 31(3) . . . . ?
C91A C92A C93A C94A 0.0 . . . . ?
C92A C91A C96A C95A 0.0 . . . . ?
C92A C93A C94A C95A 0.0 . . . . ?
C92A C93A C94A C97A 178(4) . . . . ?
C93A C94A C95A C96A 0.0 . . . . ?
C93A C94A C97A C98A 100(3) . . . . ?
C93A C94A C97A C99A -141(3) . . . . ?
C93A C94A C97A C101 -21(4) . . . . ?
C94A C95A C96A C91A 0.0 . . . . ?
C95A C94A C97A C98A -81(3) . . . . ?
C95A C94A C97A C99A 38(3) . . . . ?
C95A C94A C97A C101 157(2) . . . . ?
C96A C91A C92A C93A 0.0 . . . . ?
C97A C94A C95A C96A -179(3) . . . . ?
