#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:21:06 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/25/7132542.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_7132542
loop_
_publ_author_name
'Wu, Meng-Xiang'
'Hong, Qiong-Yan'
'Li, Minghui'
'Jiang, Wei-Ling'
'Huang, Bin'
'Lu, Shuai'
'Wang, Heng'
'Yang, Hai-Bo'
'Zhao, Xiao-Li'
'Shi, Xueliang'
_publ_section_title
;
 Self-assembly of conformation-adaptive dihydrophenazine-based
 coordination cages.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1184
_journal_page_last               1187
_journal_paper_doi               10.1039/d3cc04864k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C112 H80 N16 Pd2, 2(B F4), 3(C2 H3 N)'
_chemical_formula_sum            'C118 H89 B2 F8 N19 Pd2'
_chemical_formula_weight         2159.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-09-29 deposited with the CCDC.	2023-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.02(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.567(3)
_cell_length_b                   22.094(4)
_cell_length_c                   18.901(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5875(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.930
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_number            25580
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.921
_diffrn_reflns_theta_min         2.895
_exptl_absorpt_coefficient_mu    0.372
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Flack x determined using 9683 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.52(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1344
_refine_ls_number_reflns         25580
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0931
_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)+(0.1000P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2469
_refine_ls_wR_factor_ref         0.2499
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.918
_reflns_Friedel_fraction_max     0.887
_reflns_number_gt                22854
_reflns_number_total             25580
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04864k2.cif
_cod_data_source_block           work
_cod_depositor_comments
'Adding full bibliography for 7132542--7132545.cif.'
_cod_database_code               7132542
_shelx_shelxl_version_number     2018/1
_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   0.923
_shelx_estimated_absorpt_t_min   0.890
_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. Rigid bond restraints
 N200, C201, C202
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N400, C401, C402
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C46, C47, C48, C49, C50, C45
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
N200 \\sim C201 \\sim C202: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N400 \\sim C401 \\sim C402: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C47 \\sim C46 \\sim C45 \\sim C50 \\sim C49 \\sim C48: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4.a Riding coordinates:
 C202(H20A,H20B,H20C)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44),
  C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53), C54(H54),
 C55(H55), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62), C64(H64), C65(H65),
  C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C74(H74), C75(H75),
 C76(H76), C77(H77), C80(H80), C81(H81), C83(H83), C84(H84), C85(H85), C86(H86),
  C87(H87), C89(H89), C91(H91), C92(H92), C94(H94), C95(H95), C97(H97),
 C98(H98), C99(H99), C100(H100), C103(H103), C104(H104), C105(H105), C106(H106),
  C108(H108), C110(H110), C111(H111), C112(H112)
4.c Idealised Me refined as rotating group:
 C302(H30A,H30B,H30C), C402(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Pd1 Pd 0.40187(5) 0.54772(4) -0.00615(5) 0.0562(2) Uani 1 1 d . . . . .
Pd2 Pd 0.75294(5) 0.49123(4) 0.65304(5) 0.0581(2) Uani 1 1 d . . . . .
N1 N 0.6159(6) 0.4684(5) 0.6501(5) 0.059(2) Uani 1 1 d . . . . .
N2 N 0.1965(6) 0.4866(6) 0.2927(6) 0.062(2) Uani 1 1 d . . . . .
N3 N 0.1458(7) 0.4975(5) 0.1399(6) 0.060(2) Uani 1 1 d . . . . .
N4 N 0.2674(6) 0.5237(5) -0.0035(6) 0.059(2) Uani 1 1 d . . . . .
N5 N 0.4311(7) 0.4619(5) -0.0328(6) 0.062(2) Uani 1 1 d . . . . .
N6 N 0.5880(8) 0.3381(5) 0.0599(6) 0.068(3) Uani 1 1 d . . . . .
N7 N 0.6791(7) 0.3090(5) 0.2036(6) 0.063(2) Uani 1 1 d . . . . .
N8 N 0.7817(6) 0.4084(5) 0.6171(5) 0.058(2) Uani 1 1 d . . . . .
N9 N 0.5367(7) 0.5661(5) -0.0086(6) 0.059(2) Uani 1 1 d . . . . .
N10 N 0.9570(6) 0.5499(6) 0.3485(6) 0.063(2) Uani 1 1 d . . . . .
N11 N 1.0053(7) 0.5457(6) 0.5036(6) 0.068(2) Uani 1 1 d . . . . .
N12 N 0.8869(7) 0.5199(5) 0.6494(6) 0.063(3) Uani 1 1 d . . . . .
N13 N 0.7213(7) 0.5759(5) 0.6806(5) 0.063(2) Uani 1 1 d . . . . .
N14 N 0.5787(8) 0.7023(5) 0.5833(6) 0.069(3) Uani 1 1 d . . . . .
N15 N 0.4786(8) 0.7274(5) 0.4383(6) 0.071(3) Uani 1 1 d . . . . .
N16 N 0.3703(7) 0.6326(5) 0.0251(5) 0.058(2) Uani 1 1 d . . . . .
C1 C 0.4021(9) 0.4394(7) -0.1021(8) 0.072(3) Uani 1 1 d . . . . .
H1 H 0.360636 0.462438 -0.137598 0.087 Uiso 1 1 calc R U . . .
C2 C 0.4308(10) 0.3854(8) -0.1216(7) 0.079(4) Uani 1 1 d . . . . .
H2 H 0.408450 0.371683 -0.169501 0.094 Uiso 1 1 calc R U . . .
C3 C 0.4925(12) 0.3507(8) -0.0710(10) 0.084(4) Uani 1 1 d . . . . .
H3 H 0.513051 0.313683 -0.084837 0.101 Uiso 1 1 calc R U . . .
C4 C 0.5250(9) 0.3705(6) 0.0014(7) 0.061(3) Uani 1 1 d . . . . .
C5 C 0.4915(8) 0.4265(6) 0.0198(7) 0.060(3) Uani 1 1 d . . . . .
H5 H 0.510161 0.439964 0.067978 0.072 Uiso 1 1 calc R U . . .
C6 C 0.7595(8) 0.3978(6) 0.5456(7) 0.060(3) Uani 1 1 d . . . . .
H6 H 0.724691 0.426615 0.513862 0.072 Uiso 1 1 calc R U . . .
C7 C 0.7873(8) 0.3441(5) 0.5162(7) 0.057(2) Uani 1 1 d . . . . .
C8 C 0.8419(11) 0.3026(7) 0.5645(7) 0.074(4) Uani 1 1 d . . . . .
H8 H 0.863377 0.267302 0.547344 0.089 Uiso 1 1 calc R U . . .
C9 C 0.8638(14) 0.3152(8) 0.6399(9) 0.091(5) Uani 1 1 d . . . . .
H9 H 0.898601 0.287287 0.672974 0.110 Uiso 1 1 calc R U . . .
C10 C 0.8351(10) 0.3674(7) 0.6651(8) 0.076(4) Uani 1 1 d . . . . .
H10 H 0.851575 0.375452 0.715143 0.091 Uiso 1 1 calc R U . . .
C11 C 0.5519(8) 0.2899(5) 0.0956(7) 0.060(3) Uani 1 1 d . . . . .
C12 C 0.4713(11) 0.2571(7) 0.0588(9) 0.081(4) Uani 1 1 d . . . . .
H12 H 0.443869 0.264814 0.009449 0.097 Uiso 1 1 calc R U . . .
C13 C 0.4310(11) 0.2126(7) 0.0950(10) 0.087(4) Uani 1 1 d . . . . .
H13 H 0.374021 0.193653 0.072152 0.104 Uiso 1 1 calc R U . . .
C14 C 0.4787(12) 0.1989(8) 0.1642(9) 0.090(4) Uani 1 1 d . . . . .
H14 H 0.457906 0.166850 0.187960 0.108 Uiso 1 1 calc R U . . .
C15 C 0.5600(10) 0.2323(7) 0.2017(9) 0.082(4) Uani 1 1 d . . . . .
H15 H 0.587870 0.223781 0.250697 0.099 Uiso 1 1 calc R U . . .
C16 C 0.5972(8) 0.2752(5) 0.1692(7) 0.059(3) Uani 1 1 d . . . . .
C17 C 0.6792(8) 0.3559(6) 0.0877(7) 0.061(3) Uani 1 1 d . . . . .
C18 C 0.7283(8) 0.3425(5) 0.1599(7) 0.056(2) Uani 1 1 d . . . . .
C19 C 0.8205(9) 0.3586(7) 0.1890(8) 0.073(3) Uani 1 1 d . . . . .
H19 H 0.852375 0.346034 0.235887 0.087 Uiso 1 1 calc R U . . .
C20 C 0.8690(10) 0.3957(9) 0.1460(9) 0.085(4) Uani 1 1 d . . . . .
H20 H 0.929751 0.410597 0.166613 0.102 Uiso 1 1 calc R U . . .
C21 C 0.8219(11) 0.4084(7) 0.0732(10) 0.082(4) Uani 1 1 d . . . . .
H21 H 0.853116 0.429143 0.043512 0.098 Uiso 1 1 calc R U . . .
C22 C 0.7300(10) 0.3902(6) 0.0460(7) 0.068(3) Uani 1 1 d . . . . .
H22 H 0.699009 0.400627 -0.001926 0.082 Uiso 1 1 calc R U . . .
C23 C 0.7074(9) 0.3166(6) 0.2813(7) 0.060(3) Uani 1 1 d . . . . .
C24 C 0.7440(10) 0.2681(5) 0.3308(8) 0.069(3) Uani 1 1 d . . . . .
H24 H 0.748816 0.229315 0.313055 0.082 Uiso 1 1 calc R U . . .
C25 C 0.7718(10) 0.2795(6) 0.4043(7) 0.067(3) Uani 1 1 d . . . . .
H25 H 0.799850 0.248497 0.435820 0.081 Uiso 1 1 calc R U . . .
C26 C 0.7598(8) 0.3351(5) 0.4334(6) 0.055(2) Uani 1 1 d . . . . .
C27 C 0.7283(9) 0.3831(6) 0.3860(7) 0.063(3) Uani 1 1 d . . . . .
H27 H 0.724661 0.421443 0.405393 0.076 Uiso 1 1 calc R U . . .
C28 C 0.7017(8) 0.3755(5) 0.3100(6) 0.058(3) Uani 1 1 d . . . . .
H28 H 0.680907 0.408224 0.278954 0.069 Uiso 1 1 calc R U . . .
C29 C 0.9587(10) 0.5282(6) 0.7095(7) 0.067(3) Uani 1 1 d . . . . .
H29 H 0.947989 0.525262 0.755813 0.081 Uiso 1 1 calc R U . . .
C30 C 1.0414(9) 0.5399(12) 0.7029(11) 0.115(7) Uani 1 1 d . . . . .
H30 H 1.090118 0.541727 0.745816 0.138 Uiso 1 1 calc R U . . .
C31 C 1.0656(9) 0.5501(9) 0.6396(8) 0.080(4) Uani 1 1 d . . . . .
H31 H 1.125857 0.563073 0.638109 0.096 Uiso 1 1 calc R U . . .
C32 C 0.9922(8) 0.5395(6) 0.5765(7) 0.064(3) Uani 1 1 d . . . . .
C33 C 0.9018(8) 0.5256(5) 0.5856(7) 0.061(3) Uani 1 1 d . . . . .
H33 H 0.851403 0.520289 0.544362 0.074 Uiso 1 1 calc R U . . .
C34 C 0.6065(7) 0.5641(6) 0.0559(7) 0.059(3) Uani 1 1 d . . . . .
H34 H 0.587347 0.564903 0.099193 0.070 Uiso 1 1 calc R U . . .
C35 C 0.7032(7) 0.5609(6) 0.0618(7) 0.060(3) Uani 1 1 d . . . . .
C36 C 0.7294(9) 0.5579(8) -0.0052(9) 0.082(4) Uani 1 1 d . . . . .
H36 H 0.793157 0.554983 -0.004925 0.099 Uiso 1 1 calc R U . . .
C37 C 0.6623(9) 0.5594(8) -0.0695(8) 0.079(4) Uani 1 1 d . . . . .
H37 H 0.679390 0.557212 -0.113505 0.095 Uiso 1 1 calc R U . . .
C38 C 0.5649(9) 0.5642(6) -0.0692(7) 0.067(3) Uani 1 1 d . . . . .
H38 H 0.519271 0.566074 -0.113896 0.080 Uiso 1 1 calc R U . . .
C39 C 0.7718(7) 0.5548(7) 0.1349(6) 0.062(3) Uani 1 1 d . . . . .
C40 C 0.7428(8) 0.5284(6) 0.1920(8) 0.071(4) Uani 1 1 d . . . . .
H40 H 0.682335 0.511579 0.183360 0.086 Uiso 1 1 calc R U . . .
C41 C 0.8054(8) 0.5268(6) 0.2646(7) 0.064(3) Uani 1 1 d . . . . .
H41 H 0.786311 0.510034 0.303573 0.076 Uiso 1 1 calc R U . . .
C42 C 0.8961(8) 0.5514(6) 0.2742(7) 0.065(3) Uani 1 1 d . . . . .
C43 C 0.9276(8) 0.5729(6) 0.2163(7) 0.066(3) Uani 1 1 d . . . . .
H43 H 0.990589 0.584701 0.223531 0.080 Uiso 1 1 calc R U . . .
C44 C 0.8641(9) 0.5769(7) 0.1458(9) 0.074(4) Uani 1 1 d . . . . .
H44 H 0.883638 0.594064 0.107255 0.089 Uiso 1 1 calc R U . . .
C45 C 0.9738(7) 0.4932(6) 0.3853(7) 0.0590(18) Uani 1 1 d . U . . .
C46 C 0.9735(8) 0.4404(6) 0.3450(9) 0.066(2) Uani 1 1 d . U . . .
H46 H 0.960937 0.441854 0.294220 0.079 Uiso 1 1 calc R U . . .
C47 C 0.9926(9) 0.3838(6) 0.3827(10) 0.075(2) Uani 1 1 d . U . . .
H47 H 0.991962 0.348095 0.356541 0.089 Uiso 1 1 calc R U . . .
C48 C 1.0121(10) 0.3827(7) 0.4587(10) 0.076(3) Uani 1 1 d . U . . .
H48 H 1.023718 0.345956 0.483471 0.092 Uiso 1 1 calc R U . . .
C49 C 1.0144(10) 0.4343(7) 0.4964(9) 0.072(2) Uani 1 1 d . U . . .
H49 H 1.028442 0.432333 0.547274 0.087 Uiso 1 1 calc R U . . .
C50 C 0.9963(7) 0.4911(6) 0.4624(7) 0.0605(19) Uani 1 1 d . U . . .
C51 C 0.9854(10) 0.6020(5) 0.4677(10) 0.072(4) Uani 1 1 d . . . . .
C52 C 0.9932(18) 0.6562(7) 0.5090(10) 0.107(6) Uani 1 1 d . . . . .
H52 H 1.013977 0.655813 0.559846 0.128 Uiso 1 1 calc R U . . .
C53 C 0.969(2) 0.7098(7) 0.4707(19) 0.149(11) Uani 1 1 d . . . . .
H53 H 0.965964 0.745256 0.496642 0.179 Uiso 1 1 calc R U . . .
C54 C 0.9475(17) 0.7122(8) 0.3942(13) 0.108(6) Uani 1 1 d . . . . .
H54 H 0.933796 0.748788 0.369370 0.130 Uiso 1 1 calc R U . . .
C55 C 0.9478(12) 0.6596(7) 0.3575(10) 0.082(4) Uani 1 1 d . . . . .
H55 H 0.935883 0.660929 0.306762 0.098 Uiso 1 1 calc R U . . .
C56 C 0.9652(8) 0.6040(6) 0.3922(9) 0.068(3) Uani 1 1 d . . . . .
C57 C 0.1988(9) 0.5172(7) -0.0659(8) 0.071(3) Uani 1 1 d . . . . .
H57 H 0.212064 0.523835 -0.110792 0.085 Uiso 1 1 calc R U . . .
C58 C 0.1003(8) 0.4993(8) -0.0627(6) 0.076(4) Uani 1 1 d . . . . .
H58 H 0.052349 0.490865 -0.104745 0.091 Uiso 1 1 calc R U . . .
C59 C 0.0857(8) 0.4961(8) 0.0056(7) 0.075(3) Uani 1 1 d . . . . .
H59 H 0.024231 0.490158 0.010078 0.090 Uiso 1 1 calc R U . . .
C60 C 0.1591(7) 0.5015(6) 0.0683(7) 0.061(3) Uani 1 1 d . . . . .
C61 C 0.2474(7) 0.5162(6) 0.0618(6) 0.057(3) Uani 1 1 d . . . . .
H61 H 0.296142 0.521311 0.104219 0.069 Uiso 1 1 calc R U . . .
C62 C 0.5510(8) 0.4727(5) 0.5853(7) 0.056(3) Uani 1 1 d . . . . .
H62 H 0.572214 0.477372 0.543253 0.068 Uiso 1 1 calc R U . . .
C63 C 0.4547(8) 0.4704(6) 0.5781(7) 0.062(3) Uani 1 1 d . . . . .
C64 C 0.4266(10) 0.4642(11) 0.6450(9) 0.108(7) Uani 1 1 d . . . . .
H64 H 0.362972 0.466768 0.645331 0.129 Uiso 1 1 calc R U . . .
C65 C 0.4984(12) 0.4541(11) 0.7105(10) 0.106(6) Uani 1 1 d . . . . .
H65 H 0.480477 0.445840 0.753367 0.128 Uiso 1 1 calc R U . . .
C66 C 0.5874(10) 0.4558(8) 0.7129(8) 0.079(4) Uani 1 1 d . . . . .
H66 H 0.632576 0.448615 0.756855 0.094 Uiso 1 1 calc R U . . .
C67 C 0.1541(6) 0.5497(6) 0.1837(6) 0.056(2) Uani 1 1 d . . . . .
C68 C 0.1366(9) 0.6065(7) 0.1529(8) 0.070(3) Uani 1 1 d . . . . .
H68 H 0.117789 0.609978 0.102165 0.084 Uiso 1 1 calc R U . . .
C69 C 0.1460(10) 0.6586(6) 0.1952(9) 0.070(3) Uani 1 1 d . . . . .
H69 H 0.135380 0.696546 0.173254 0.083 Uiso 1 1 calc R U . . .
C70 C 0.1704(9) 0.6533(7) 0.2676(9) 0.076(4) Uani 1 1 d . . . . .
H70 H 0.177736 0.688029 0.296313 0.091 Uiso 1 1 calc R U . . .
C71 C 0.1855(10) 0.5969(7) 0.3014(9) 0.076(4) Uani 1 1 d . . . . .
H71 H 0.199070 0.594177 0.352175 0.091 Uiso 1 1 calc R U . . .
C72 C 0.1800(6) 0.5438(6) 0.2589(6) 0.057(2) Uani 1 1 d . . . . .
C73 C 0.1410(7) 0.4400(6) 0.1727(7) 0.057(3) Uani 1 1 d . . . . .
C74 C 0.1094(9) 0.3904(6) 0.1278(8) 0.071(3) Uani 1 1 d . . . . .
H74 H 0.088431 0.395119 0.077257 0.085 Uiso 1 1 calc R U . . .
C75 C 0.1099(11) 0.3312(7) 0.1611(11) 0.085(4) Uani 1 1 d . . . . .
H75 H 0.090335 0.297158 0.132098 0.102 Uiso 1 1 calc R U . . .
C76 C 0.1408(10) 0.3259(7) 0.2393(9) 0.078(4) Uani 1 1 d . . . . .
H76 H 0.142012 0.288306 0.261658 0.094 Uiso 1 1 calc R U . . .
C77 C 0.1688(10) 0.3770(6) 0.2807(8) 0.071(3) Uani 1 1 d . . . . .
H77 H 0.188720 0.373239 0.331421 0.085 Uiso 1 1 calc R U . . .
C78 C 0.1685(8) 0.4342(6) 0.2498(7) 0.058(3) Uani 1 1 d . . . . .
C79 C 0.2599(6) 0.4838(7) 0.3656(6) 0.060(3) Uani 1 1 d . . . . .
C80 C 0.2285(7) 0.4645(7) 0.4220(7) 0.074(4) Uani 1 1 d . . . . .
H80 H 0.164921 0.453878 0.414573 0.089 Uiso 1 1 calc R U . . .
C81 C 0.2915(8) 0.4598(8) 0.4937(8) 0.075(4) Uani 1 1 d . . . . .
H81 H 0.268888 0.445996 0.532480 0.090 Uiso 1 1 calc R U . . .
C82 C 0.3865(7) 0.4760(6) 0.5056(7) 0.061(3) Uani 1 1 d . . . . .
C83 C 0.4136(7) 0.5002(6) 0.4441(7) 0.064(3) Uani 1 1 d . . . . .
H83 H 0.474553 0.515775 0.450587 0.077 Uiso 1 1 calc R U . . .
C84 C 0.3555(8) 0.5009(7) 0.3796(9) 0.079(4) Uani 1 1 d . . . . .
H84 H 0.378379 0.513489 0.340395 0.095 Uiso 1 1 calc R U . . .
C85 C 0.3123(10) 0.6704(6) -0.0211(7) 0.071(3) Uani 1 1 d . . . . .
H85 H 0.293092 0.659847 -0.070338 0.085 Uiso 1 1 calc R U . . .
C86 C 0.2802(11) 0.7229(7) -0.0004(8) 0.077(4) Uani 1 1 d . . . . .
H86 H 0.247113 0.750330 -0.035019 0.093 Uiso 1 1 calc R U . . .
C87 C 0.2985(10) 0.7357(6) 0.0781(9) 0.074(4) Uani 1 1 d . . . . .
H87 H 0.271477 0.769146 0.094770 0.089 Uiso 1 1 calc R U . . .
C88 C 0.3572(8) 0.6966(6) 0.1265(7) 0.061(3) Uani 1 1 d . . . . .
C89 C 0.3921(8) 0.6448(6) 0.0961(6) 0.059(3) Uani 1 1 d . . . . .
H89 H 0.432264 0.618299 0.127955 0.071 Uiso 1 1 calc R U . . .
C90 C 0.4438(10) 0.7204(6) 0.3582(8) 0.070(3) Uani 1 1 d . . . . .
C91 C 0.4426(10) 0.6661(6) 0.3275(8) 0.070(3) Uani 1 1 d . . . . .
H91 H 0.464528 0.633231 0.357837 0.084 Uiso 1 1 calc R U . . .
C92 C 0.4108(10) 0.6558(6) 0.2534(8) 0.070(3) Uani 1 1 d . . . . .
H92 H 0.407331 0.616583 0.235156 0.084 Uiso 1 1 calc R U . . .
C93 C 0.3836(8) 0.7047(6) 0.2060(7) 0.065(3) Uani 1 1 d . . . . .
C94 C 0.3788(11) 0.7619(7) 0.2392(8) 0.078(4) Uani 1 1 d . . . . .
H94 H 0.357683 0.795431 0.209591 0.094 Uiso 1 1 calc R U . . .
C95 C 0.4046(12) 0.7689(7) 0.3144(9) 0.079(4) Uani 1 1 d . . . . .
H95 H 0.395788 0.805800 0.335379 0.095 Uiso 1 1 calc R U . . .
C96 C 0.4358(9) 0.6953(6) 0.4845(7) 0.062(3) Uani 1 1 d . . . . .
C97 C 0.3378(9) 0.6766(7) 0.4587(8) 0.071(3) Uani 1 1 d . . . . .
H97 H 0.303707 0.687090 0.411507 0.085 Uiso 1 1 calc R U . . .
C98 C 0.2934(10) 0.6435(7) 0.5024(9) 0.079(4) Uani 1 1 d . . . . .
H98 H 0.230920 0.630385 0.484877 0.095 Uiso 1 1 calc R U . . .
C99 C 0.3448(11) 0.6305(7) 0.5729(8) 0.078(4) Uani 1 1 d . . . . .
H99 H 0.316057 0.608088 0.602838 0.094 Uiso 1 1 calc R U . . .
C100 C 0.4386(10) 0.6499(7) 0.6012(9) 0.077(4) Uani 1 1 d . . . . .
H100 H 0.470584 0.641801 0.649562 0.092 Uiso 1 1 calc R U . . .
C101 C 0.4824(8) 0.6807(6) 0.5566(7) 0.061(3) Uani 1 1 d . . . . .
C102 C 0.5720(9) 0.7482(5) 0.4645(7) 0.064(3) Uani 1 1 d . . . . .
C103 C 0.6182(12) 0.7804(8) 0.4227(10) 0.091(4) Uani 1 1 d . . . . .
H103 H 0.585332 0.789993 0.374901 0.109 Uiso 1 1 calc R U . . .
C104 C 0.7152(16) 0.8003(9) 0.4488(13) 0.112(6) Uani 1 1 d . . . . .
H104 H 0.745158 0.821973 0.418981 0.134 Uiso 1 1 calc R U . . .
C105 C 0.7614(14) 0.7858(9) 0.5194(13) 0.107(6) Uani 1 1 d . . . . .
H105 H 0.824203 0.798146 0.537492 0.128 Uiso 1 1 calc R U . . .
C106 C 0.7184(11) 0.7535(8) 0.5652(10) 0.091(5) Uani 1 1 d . . . . .
H106 H 0.751218 0.744776 0.613236 0.109 Uiso 1 1 calc R U . . .
C107 C 0.6228(9) 0.7341(6) 0.5367(8) 0.069(3) Uani 1 1 d . . . . .
C108 C 0.6653(8) 0.6093(6) 0.6320(7) 0.062(3) Uani 1 1 d . . . . .
H108 H 0.638850 0.592002 0.586385 0.074 Uiso 1 1 calc R U . . .
C109 C 0.6411(9) 0.6688(6) 0.6419(7) 0.068(3) Uani 1 1 d . . . . .
C110 C 0.6744(10) 0.6940(7) 0.7105(8) 0.075(4) Uani 1 1 d . . . . .
H110 H 0.656936 0.732927 0.720347 0.090 Uiso 1 1 calc R U . . .
C111 C 0.7348(11) 0.6595(8) 0.7645(8) 0.086(4) Uani 1 1 d . . . . .
H111 H 0.759538 0.675730 0.811000 0.103 Uiso 1 1 calc R U . . .
C112 C 0.7587(9) 0.5998(7) 0.7489(7) 0.073(4) Uani 1 1 d . . . . .
H112 H 0.799612 0.576825 0.784919 0.088 Uiso 1 1 calc R U . . .
F1 F 0.5024(15) 0.5326(10) 0.1795(13) 0.243(14) Uani 1 1 d . . . . .
F2 F 0.5446(9) 0.4996(8) 0.2927(8) 0.149(5) Uani 1 1 d . . . . .
F3 F 0.5312(10) 0.4437(8) 0.1952(8) 0.150(5) Uani 1 1 d . . . . .
F4 F 0.4013(7) 0.4865(8) 0.2201(7) 0.137(4) Uani 1 1 d . . . . .
B1 B 0.4942(12) 0.4900(10) 0.2207(11) 0.084(5) Uani 1 1 d . . . . .
F5 F 0.6808(10) 0.0841(6) 0.1596(5) 0.126(4) Uani 1 1 d . . . . .
F6 F 0.7257(9) 0.0184(5) 0.2504(10) 0.155(6) Uani 1 1 d . . . . .
F7 F 0.5957(6) 0.0777(6) 0.2412(6) 0.108(3) Uani 1 1 d . . . . .
F8 F 0.7429(6) 0.1172(4) 0.2755(5) 0.091(3) Uani 1 1 d . . . . .
B2 B 0.6856(12) 0.0776(9) 0.2300(11) 0.080(5) Uani 1 1 d . . . . .
N200 N 0.5489(13) 0.3583(9) 0.4909(13) 0.121(5) Uani 1 1 d . U . . .
C201 C 0.5142(15) 0.3573(9) 0.4326(14) 0.102(5) Uani 1 1 d . U . . .
C202 C 0.4639(17) 0.3496(11) 0.3475(13) 0.125(6) Uani 1 1 d . U . . .
H20A H 0.502740 0.369672 0.320693 0.188 Uiso 1 1 d R U . . .
H20B H 0.401090 0.366662 0.334193 0.188 Uiso 1 1 d R U . . .
H20C H 0.460510 0.307232 0.336083 0.188 Uiso 1 1 d R U . . .
N300 N 0.6781(11) 0.5398(9) 0.4660(10) 0.107(5) Uani 1 1 d . . . . .
C301 C 0.6877(12) 0.5779(9) 0.4284(11) 0.091(5) Uani 1 1 d . . . . .
C302 C 0.6982(17) 0.6248(12) 0.3765(19) 0.148(10) Uani 1 1 d . . . . .
H30A H 0.649312 0.620167 0.331740 0.222 Uiso 1 1 calc R U . . .
H30B H 0.759379 0.621011 0.366603 0.222 Uiso 1 1 calc R U . . .
H30C H 0.692935 0.663966 0.397055 0.222 Uiso 1 1 calc R U . . .
N400 N 0.2604(17) 0.3618(13) -0.0009(16) 0.153(7) Uani 1 1 d . U . . .
C401 C 0.2949(16) 0.3596(13) 0.0586(19) 0.127(6) Uani 1 1 d . U . . .
C402 C 0.3419(15) 0.3471(13) 0.1423(15) 0.134(7) Uani 1 1 d . U . . .
H40A H 0.407602 0.336620 0.148894 0.202 Uiso 1 1 calc R U . . .
H40B H 0.309478 0.314237 0.158616 0.202 Uiso 1 1 calc R U . . .
H40C H 0.337445 0.382729 0.170194 0.202 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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
N4 Pd1 N16 86.7(4) . . ?
N5 Pd1 N4 91.6(4) . . ?
N5 Pd1 N16 177.2(4) . . ?
N9 Pd1 N4 176.5(4) . . ?
N9 Pd1 N5 85.1(4) . . ?
N9 Pd1 N16 96.6(4) . . ?
N1 Pd2 N12 175.1(4) . . ?
N8 Pd2 N1 93.0(4) . . ?
N8 Pd2 N12 89.3(4) . . ?
N13 Pd2 N1 87.1(4) . . ?
N13 Pd2 N8 175.5(4) . . ?
N13 Pd2 N12 90.3(4) . . ?
C62 N1 Pd2 117.3(9) . . ?
C62 N1 C66 120.0(11) . . ?
C66 N1 Pd2 122.2(8) . . ?
C72 N2 C78 119.0(10) . . ?
C72 N2 C79 117.6(11) . . ?
C78 N2 C79 121.9(11) . . ?
C60 N3 C73 120.4(11) . . ?
C67 N3 C60 119.9(10) . . ?
C67 N3 C73 118.8(10) . . ?
C57 N4 Pd1 120.5(9) . . ?
C57 N4 C61 120.2(10) . . ?
C61 N4 Pd1 119.3(7) . . ?
C1 N5 Pd1 123.0(9) . . ?
C1 N5 C5 117.7(11) . . ?
C5 N5 Pd1 118.9(9) . . ?
C11 N6 C4 119.7(10) . . ?
C17 N6 C4 121.5(11) . . ?
C17 N6 C11 118.4(10) . . ?
C16 N7 C18 119.7(10) . . ?
C16 N7 C23 121.3(11) . . ?
C23 N7 C18 118.6(9) . . ?
C6 N8 Pd2 118.8(8) . . ?
C6 N8 C10 120.3(12) . . ?
C10 N8 Pd2 120.3(9) . . ?
C34 N9 Pd1 118.4(8) . . ?
C38 N9 Pd1 122.6(8) . . ?
C38 N9 C34 116.6(10) . . ?
C45 N10 C42 118.6(10) . . ?
C45 N10 C56 118.2(10) . . ?
C56 N10 C42 118.2(11) . . ?
C50 N11 C32 115.2(11) . . ?
C51 N11 C32 118.6(12) . . ?
C51 N11 C50 120.4(11) . . ?
C29 N12 Pd2 123.2(9) . . ?
C33 N12 Pd2 116.8(8) . . ?
C33 N12 C29 119.7(11) . . ?
C108 N13 Pd2 119.3(8) . . ?
C108 N13 C112 118.2(12) . . ?
C112 N13 Pd2 122.4(9) . . ?
C107 N14 C101 120.4(10) . . ?
C107 N14 C109 116.0(11) . . ?
C109 N14 C101 117.6(11) . . ?
C96 N15 C90 120.1(11) . . ?
C96 N15 C102 119.8(11) . . ?
C102 N15 C90 116.2(11) . . ?
C85 N16 Pd1 122.2(9) . . ?
C89 N16 Pd1 117.7(8) . . ?
C89 N16 C85 118.6(11) . . ?
N5 C1 H1 118.5 . . ?
C2 C1 N5 123.1(12) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.1(14) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(14) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 N6 125.8(13) . . ?
C3 C4 C5 117.8(12) . . ?
C5 C4 N6 116.3(11) . . ?
N5 C5 C4 121.1(12) . . ?
N5 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
N8 C6 H6 119.0 . . ?
N8 C6 C7 122.0(11) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C26 119.2(10) . . ?
C8 C7 C6 118.0(11) . . ?
C8 C7 C26 122.8(11) . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.5(13) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(14) . . ?
C10 C9 H9 119.5 . . ?
N8 C10 H10 119.9 . . ?
C9 C10 N8 120.2(14) . . ?
C9 C10 H10 119.9 . . ?
C12 C11 N6 120.9(11) . . ?
C12 C11 C16 119.0(12) . . ?
C16 C11 N6 120.0(10) . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(14) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 121.5 . . ?
C14 C13 C12 117.0(13) . . ?
C14 C13 H13 121.5 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(15) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.1(15) . . ?
C16 C15 H15 118.9 . . ?
C11 C16 N7 116.9(11) . . ?
C15 C16 N7 124.3(12) . . ?
C15 C16 C11 118.7(12) . . ?
N6 C17 C18 121.3(12) . . ?
N6 C17 C22 122.4(12) . . ?
C18 C17 C22 116.3(11) . . ?
C17 C18 N7 117.8(10) . . ?
C19 C18 N7 119.5(11) . . ?
C19 C18 C17 122.7(12) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(13) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.4(13) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(14) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 118.5 . . ?
C21 C22 C17 123.0(13) . . ?
C21 C22 H22 118.5 . . ?
N7 C23 C24 122.8(11) . . ?
C28 C23 N7 118.1(10) . . ?
C28 C23 C24 119.1(11) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.3(12) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.4(12) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C7 120.1(11) . . ?
C25 C26 C27 118.6(11) . . ?
C27 C26 C7 121.2(10) . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C28 122.0(11) . . ?
C28 C27 H27 119.0 . . ?
C23 C28 H28 120.9 . . ?
C27 C28 C23 118.3(11) . . ?
C27 C28 H28 120.9 . . ?
N12 C29 H29 120.2 . . ?
C30 C29 N12 119.7(14) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 116.8 . . ?
C29 C30 C31 126.4(14) . . ?
C31 C30 H30 116.8 . . ?
C30 C31 H31 122.9 . . ?
C30 C31 C32 114.1(13) . . ?
C32 C31 H31 122.9 . . ?
C31 C32 N11 122.4(12) . . ?
C31 C32 C33 117.7(12) . . ?
C33 C32 N11 119.8(11) . . ?
N12 C33 C32 121.9(11) . . ?
N12 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
N9 C34 H34 117.4 . . ?
N9 C34 C35 125.3(11) . . ?
C35 C34 H34 117.4 . . ?
C34 C35 C36 115.7(11) . . ?
C34 C35 C39 120.3(11) . . ?
C36 C35 C39 123.7(10) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(11) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(13) . . ?
C38 C37 H37 120.3 . . ?
N9 C38 C37 122.8(12) . . ?
N9 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C40 C39 C35 119.7(10) . . ?
C40 C39 C44 120.6(11) . . ?
C44 C39 C35 119.7(11) . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.5(11) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 121.3 . . ?
C42 C41 C40 117.4(12) . . ?
C42 C41 H41 121.3 . . ?
C41 C42 N10 115.9(11) . . ?
C43 C42 N10 122.1(10) . . ?
C43 C42 C41 121.9(12) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(11) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 119.2(12) . . ?
C39 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C46 C45 N10 119.6(11) . . ?
C46 C45 C50 120.3(13) . . ?
C50 C45 N10 120.0(12) . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.2(14) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.5(14) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.3(14) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 118.6 . . ?
C48 C49 C50 122.7(16) . . ?
C50 C49 H49 118.6 . . ?
C45 C50 N11 120.1(12) . . ?
C49 C50 N11 121.8(12) . . ?
C49 C50 C45 118.0(13) . . ?
N11 C51 C52 120.2(16) . . ?
C56 C51 N11 119.1(12) . . ?
C56 C51 C52 120.5(14) . . ?
C51 C52 H52 121.3 . . ?
C53 C52 C51 117.5(19) . . ?
C53 C52 H52 121.3 . . ?
C52 C53 H53 119.0 . . ?
C52 C53 C54 122.0(17) . . ?
C54 C53 H53 119.0 . . ?
C53 C54 H54 121.0 . . ?
C55 C54 C53 117.9(18) . . ?
C55 C54 H54 121.0 . . ?
C54 C55 H55 118.5 . . ?
C54 C55 C56 122.9(18) . . ?
C56 C55 H55 118.5 . . ?
C51 C56 N10 122.0(12) . . ?
C51 C56 C55 118.7(14) . . ?
C55 C56 N10 119.2(15) . . ?
N4 C57 H57 120.2 . . ?
N4 C57 C58 119.6(12) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 122.1 . . ?
C59 C58 C57 115.8(10) . . ?
C59 C58 H58 122.1 . . ?
C58 C59 H59 118.9 . . ?
C58 C59 C60 122.2(11) . . ?
C60 C59 H59 118.9 . . ?
C59 C60 N3 123.1(11) . . ?
C61 C60 N3 117.9(10) . . ?
C61 C60 C59 118.8(12) . . ?
N4 C61 C60 123.0(10) . . ?
N4 C61 H61 118.5 . . ?
C60 C61 H61 118.5 . . ?
N1 C62 H62 118.4 . . ?
N1 C62 C63 123.2(12) . . ?
C63 C62 H62 118.4 . . ?
C62 C63 C64 115.7(12) . . ?
C62 C63 C82 120.9(12) . . ?
C64 C63 C82 123.4(11) . . ?
C63 C64 H64 120.9 . . ?
C65 C64 C63 118.2(13) . . ?
C65 C64 H64 120.9 . . ?
C64 C65 H65 118.9 . . ?
C66 C65 C64 122.3(16) . . ?
C66 C65 H65 118.9 . . ?
N1 C66 H66 120.0 . . ?
C65 C66 N1 120.0(14) . . ?
C65 C66 H66 120.0 . . ?
C68 C67 N3 121.2(11) . . ?
C72 C67 N3 119.2(12) . . ?
C72 C67 C68 119.6(13) . . ?
C67 C68 H68 118.9 . . ?
C67 C68 C69 122.1(14) . . ?
C69 C68 H68 118.9 . . ?
C68 C69 H69 120.6 . . ?
C70 C69 C68 118.7(14) . . ?
C70 C69 H69 120.6 . . ?
C69 C70 H70 119.3 . . ?
C69 C70 C71 121.4(14) . . ?
C71 C70 H70 119.3 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(15) . . ?
C72 C71 H71 119.9 . . ?
N2 C72 C71 120.5(12) . . ?
C67 C72 N2 121.5(12) . . ?
C67 C72 C71 117.9(13) . . ?
C74 C73 N3 118.9(12) . . ?
C74 C73 C78 121.2(12) . . ?
C78 C73 N3 119.9(11) . . ?
C73 C74 H74 120.6 . . ?
C73 C74 C75 118.9(14) . . ?
C75 C74 H74 120.6 . . ?
C74 C75 H75 120.5 . . ?
C76 C75 C74 119.0(14) . . ?
C76 C75 H75 120.5 . . ?
C75 C76 H76 120.4 . . ?
C77 C76 C75 119.2(14) . . ?
C77 C76 H76 120.4 . . ?
C76 C77 H77 118.7 . . ?
C76 C77 C78 122.5(14) . . ?
C78 C77 H77 118.7 . . ?
C73 C78 N2 118.7(11) . . ?
C77 C78 N2 122.3(12) . . ?
C77 C78 C73 119.0(12) . . ?
C80 C79 N2 120.5(9) . . ?
C80 C79 C84 117.7(11) . . ?
C84 C79 N2 121.7(11) . . ?
C79 C80 H80 119.6 . . ?
C79 C80 C81 120.7(10) . . ?
C81 C80 H80 119.6 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.2(13) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 C63 122.1(12) . . ?
C81 C82 C83 116.1(11) . . ?
C83 C82 C63 121.8(10) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 C82 121.5(11) . . ?
C84 C83 H83 119.3 . . ?
C79 C84 H84 118.3 . . ?
C83 C84 C79 123.4(13) . . ?
C83 C84 H84 118.3 . . ?
N16 C85 H85 118.1 . . ?
N16 C85 C86 123.8(13) . . ?
C86 C85 H85 118.1 . . ?
C85 C86 H86 120.8 . . ?
C85 C86 C87 118.4(12) . . ?
C87 C86 H86 120.8 . . ?
C86 C87 H87 121.0 . . ?
C88 C87 C86 118.0(13) . . ?
C88 C87 H87 121.0 . . ?
C87 C88 C89 117.2(12) . . ?
C87 C88 C93 123.9(13) . . ?
C89 C88 C93 118.9(11) . . ?
N16 C89 C88 123.5(11) . . ?
N16 C89 H89 118.2 . . ?
C88 C89 H89 118.2 . . ?
C91 C90 N15 120.3(12) . . ?
C91 C90 C95 118.6(13) . . ?
C95 C90 N15 120.9(12) . . ?
C90 C91 H91 118.1 . . ?
C90 C91 C92 123.8(12) . . ?
C92 C91 H91 118.1 . . ?
C91 C92 H92 120.3 . . ?
C91 C92 C93 119.4(13) . . ?
C93 C92 H92 120.3 . . ?
C92 C93 C88 121.5(12) . . ?
C92 C93 C94 116.3(13) . . ?
C94 C93 C88 122.1(12) . . ?
C93 C94 H94 119.3 . . ?
C95 C94 C93 121.4(13) . . ?
C95 C94 H94 119.3 . . ?
C90 C95 H95 120.3 . . ?
C94 C95 C90 119.4(14) . . ?
C94 C95 H95 120.3 . . ?
N15 C96 C97 119.8(12) . . ?
N15 C96 C101 123.2(11) . . ?
C101 C96 C97 116.9(12) . . ?
C96 C97 H97 119.2 . . ?
C98 C97 C96 121.5(13) . . ?
C98 C97 H97 119.2 . . ?
C97 C98 H98 121.1 . . ?
C99 C98 C97 117.8(13) . . ?
C99 C98 H98 121.1 . . ?
C98 C99 H99 118.7 . . ?
C98 C99 C100 122.6(15) . . ?
C100 C99 H99 118.7 . . ?
C99 C100 H100 120.5 . . ?
C101 C100 C99 118.9(14) . . ?
C101 C100 H100 120.5 . . ?
C96 C101 N14 116.7(12) . . ?
C100 C101 N14 121.1(11) . . ?
C100 C101 C96 122.2(12) . . ?
N15 C102 C107 119.3(12) . . ?
C103 C102 N15 123.1(13) . . ?
C103 C102 C107 117.6(13) . . ?
C102 C103 H103 118.4 . . ?
C102 C103 C104 123.2(16) . . ?
C104 C103 H103 118.4 . . ?
C103 C104 H104 121.5 . . ?
C105 C104 C103 117.1(17) . . ?
C105 C104 H104 121.5 . . ?
C104 C105 H105 118.7 . . ?
C104 C105 C106 122.7(17) . . ?
C106 C105 H105 118.7 . . ?
C105 C106 H106 120.9 . . ?
C105 C106 C107 118.3(16) . . ?
C107 C106 H106 120.9 . . ?
N14 C107 C102 120.5(11) . . ?
N14 C107 C106 118.3(13) . . ?
C102 C107 C106 121.2(14) . . ?
N13 C108 H108 117.2 . . ?
N13 C108 C109 125.7(12) . . ?
C109 C108 H108 117.2 . . ?
C108 C109 N14 120.9(11) . . ?
C110 C109 N14 121.0(12) . . ?
C110 C109 C108 118.0(12) . . ?
C109 C110 H110 120.9 . . ?
C109 C110 C111 118.2(13) . . ?
C111 C110 H110 120.9 . . ?
C110 C111 H111 120.0 . . ?
C110 C111 C112 120.0(13) . . ?
C112 C111 H111 120.0 . . ?
N13 C112 C111 119.8(12) . . ?
N13 C112 H112 120.1 . . ?
C111 C112 H112 120.1 . . ?
F1 B1 F2 113(2) . . ?
F1 B1 F3 104.2(17) . . ?
F1 B1 F4 107.2(15) . . ?
F3 B1 F2 108.6(14) . . ?
F3 B1 F4 117(2) . . ?
F4 B1 F2 106.9(14) . . ?
F5 B2 F6 106.4(15) . . ?
F5 B2 F7 110.4(15) . . ?
F5 B2 F8 115.6(17) . . ?
F7 B2 F6 107.2(16) . . ?
F8 B2 F6 106.0(14) . . ?
F8 B2 F7 110.8(14) . . ?
N200 C201 C202 175(2) . . ?
C201 C202 H20A 107.7 . . ?
C201 C202 H20B 112.4 . . ?
C201 C202 H20C 108.3 . . ?
H20A C202 H20B 109.4 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
N300 C301 C302 177(2) . . ?
C301 C302 H30A 109.5 . . ?
C301 C302 H30B 109.5 . . ?
C301 C302 H30C 109.5 . . ?
H30A C302 H30B 109.5 . . ?
H30A C302 H30C 109.5 . . ?
H30B C302 H30C 109.5 . . ?
N400 C401 C402 172(4) . . ?
C401 C402 H40A 109.5 . . ?
C401 C402 H40B 109.5 . . ?
C401 C402 H40C 109.5 . . ?
H40A C402 H40B 109.5 . . ?
H40A C402 H40C 109.5 . . ?
H40B C402 H40C 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 N4 2.043(9) . ?
Pd1 N5 2.035(11) . ?
Pd1 N9 2.018(10) . ?
Pd1 N16 2.053(10) . ?
Pd2 N1 2.046(9) . ?
Pd2 N8 2.033(10) . ?
Pd2 N12 2.069(10) . ?
Pd2 N13 2.025(11) . ?
N1 C62 1.342(14) . ?
N1 C66 1.385(18) . ?
N2 C72 1.408(18) . ?
N2 C78 1.413(17) . ?
N2 C79 1.447(13) . ?
N3 C60 1.418(16) . ?
N3 C67 1.407(17) . ?
N3 C73 1.424(16) . ?
N4 C57 1.340(15) . ?
N4 C61 1.349(15) . ?
N5 C1 1.362(17) . ?
N5 C5 1.385(15) . ?
N6 C4 1.433(16) . ?
N6 C11 1.431(16) . ?
N6 C17 1.353(16) . ?
N7 C16 1.416(14) . ?
N7 C18 1.431(16) . ?
N7 C23 1.428(16) . ?
N8 C6 1.327(16) . ?
N8 C10 1.372(17) . ?
N9 C34 1.370(15) . ?
N9 C38 1.315(17) . ?
N10 C42 1.453(15) . ?
N10 C45 1.421(18) . ?
N10 C56 1.441(18) . ?
N11 C32 1.447(17) . ?
N11 C50 1.423(18) . ?
N11 C51 1.410(18) . ?
N12 C29 1.343(14) . ?
N12 C33 1.285(17) . ?
N13 C108 1.292(16) . ?
N13 C112 1.372(15) . ?
N14 C101 1.443(15) . ?
N14 C107 1.407(18) . ?
N14 C109 1.441(16) . ?
N15 C90 1.473(17) . ?
N15 C96 1.392(18) . ?
N15 C102 1.401(17) . ?
N16 C85 1.339(15) . ?
N16 C89 1.324(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.35(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.37(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.40(2) . ?
C4 C5 1.405(19) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.413(17) . ?
C7 C8 1.389(17) . ?
C7 C26 1.524(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.40(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.36(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.402(17) . ?
C11 C16 1.414(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.41(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.35(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.42(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.319(19) . ?
C17 C18 1.400(17) . ?
C17 C22 1.431(18) . ?
C18 C19 1.360(17) . ?
C19 H19 0.9300 . ?
C19 C20 1.46(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.40(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.36(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.431(17) . ?
C23 C28 1.420(17) . ?
C24 H24 0.9300 . ?
C24 C25 1.366(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(17) . ?
C26 C27 1.388(17) . ?
C27 H27 0.9300 . ?
C27 C28 1.398(16) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.27(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.35(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.401(17) . ?
C32 C33 1.405(17) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.386(14) . ?
C35 C36 1.42(2) . ?
C35 C39 1.487(15) . ?
C36 H36 0.9300 . ?
C36 C37 1.347(19) . ?
C37 H37 0.9300 . ?
C37 C38 1.424(18) . ?
C38 H38 0.9300 . ?
C39 C40 1.386(18) . ?
C39 C44 1.395(17) . ?
C40 H40 0.9300 . ?
C40 C41 1.437(18) . ?
C41 H41 0.9300 . ?
C41 C42 1.397(16) . ?
C42 C43 1.375(18) . ?
C43 H43 0.9300 . ?
C43 C44 1.41(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.394(19) . ?
C45 C50 1.408(17) . ?
C46 H46 0.9300 . ?
C46 C47 1.43(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.39(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.34(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.41(2) . ?
C51 C52 1.42(2) . ?
C51 C56 1.38(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.39(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.40(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.35(2) . ?
C55 H55 0.9300 . ?
C55 C56 1.39(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.505(18) . ?
C58 H58 0.9300 . ?
C58 C59 1.364(18) . ?
C59 H59 0.9300 . ?
C59 C60 1.381(16) . ?
C60 C61 1.363(15) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C62 C63 1.375(16) . ?
C63 C64 1.43(2) . ?
C63 C82 1.474(18) . ?
C64 H64 0.9300 . ?
C64 C65 1.42(2) . ?
C65 H65 0.9300 . ?
C65 C66 1.29(2) . ?
C66 H66 0.9300 . ?
C67 C68 1.38(2) . ?
C67 C72 1.378(16) . ?
C68 H68 0.9300 . ?
C68 C69 1.39(2) . ?
C69 H69 0.9300 . ?
C69 C70 1.33(2) . ?
C70 H70 0.9300 . ?
C70 C71 1.39(2) . ?
C71 H71 0.9300 . ?
C71 C72 1.41(2) . ?
C73 C74 1.389(19) . ?
C73 C78 1.413(17) . ?
C74 H74 0.9300 . ?
C74 C75 1.45(2) . ?
C75 H75 0.9300 . ?
C75 C76 1.43(2) . ?
C76 H76 0.9300 . ?
C76 C77 1.38(2) . ?
C77 H77 0.9300 . ?
C77 C78 1.392(19) . ?
C79 C80 1.334(18) . ?
C79 C84 1.401(14) . ?
C80 H80 0.9300 . ?
C80 C81 1.430(18) . ?
C81 H81 0.9300 . ?
C81 C82 1.389(15) . ?
C82 C83 1.425(17) . ?
C83 H83 0.9300 . ?
C83 C84 1.292(18) . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C85 C86 1.35(2) . ?
C86 H86 0.9300 . ?
C86 C87 1.46(2) . ?
C87 H87 0.9300 . ?
C87 C88 1.381(18) . ?
C88 C89 1.432(18) . ?
C88 C93 1.463(18) . ?
C89 H89 0.9300 . ?
C90 C91 1.332(19) . ?
C90 C95 1.38(2) . ?
C91 H91 0.9300 . ?
C91 C92 1.374(19) . ?
C92 H92 0.9300 . ?
C92 C93 1.394(18) . ?
C93 C94 1.42(2) . ?
C94 H94 0.9300 . ?
C94 C95 1.38(2) . ?
C95 H95 0.9300 . ?
C96 C97 1.444(17) . ?
C96 C101 1.393(18) . ?
C97 H97 0.9300 . ?
C97 C98 1.38(2) . ?
C98 H98 0.9300 . ?
C98 C99 1.38(2) . ?
C99 H99 0.9300 . ?
C99 C100 1.40(2) . ?
C100 H100 0.9300 . ?
C100 C101 1.36(2) . ?
C102 C103 1.36(2) . ?
C102 C107 1.407(19) . ?
C103 H103 0.9300 . ?
C103 C104 1.44(3) . ?
C104 H104 0.9300 . ?
C104 C105 1.37(3) . ?
C105 H105 0.9300 . ?
C105 C106 1.39(3) . ?
C106 H106 0.9300 . ?
C106 C107 1.422(19) . ?
C108 H108 0.9300 . ?
C108 C109 1.387(19) . ?
C109 C110 1.378(17) . ?
C110 H110 0.9300 . ?
C110 C111 1.39(2) . ?
C111 H111 0.9300 . ?
C111 C112 1.42(2) . ?
C112 H112 0.9300 . ?
F1 B1 1.25(2) . ?
F2 B1 1.39(2) . ?
F3 B1 1.31(2) . ?
F4 B1 1.35(2) . ?
F5 B2 1.32(2) . ?
F6 B2 1.44(2) . ?
F7 B2 1.38(2) . ?
F8 B2 1.353(19) . ?
N200 C201 1.09(3) . ?
C201 C202 1.59(3) . ?
C202 H20A 0.9606 . ?
C202 H20B 0.9601 . ?
C202 H20C 0.9601 . ?
N300 C301 1.13(2) . ?
C301 C302 1.46(3) . ?
C302 H30A 0.9600 . ?
C302 H30B 0.9600 . ?
C302 H30C 0.9600 . ?
N400 C401 1.11(3) . ?
C401 C402 1.58(4) . ?
C402 H40A 0.9600 . ?
C402 H40B 0.9600 . ?
C402 H40C 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 N4 C57 C58 179.8(11) . . . . ?
Pd1 N4 C61 C60 178.5(10) . . . . ?
Pd1 N5 C1 C2 171.9(12) . . . . ?
Pd1 N5 C5 C4 -170.6(9) . . . . ?
Pd1 N9 C34 C35 163.5(11) . . . . ?
Pd1 N9 C38 C37 -161.1(11) . . . . ?
Pd1 N16 C85 C86 170.9(12) . . . . ?
Pd1 N16 C89 C88 -166.6(9) . . . . ?
Pd2 N1 C62 C63 -166.8(10) . . . . ?
Pd2 N1 C66 C65 165.6(15) . . . . ?
Pd2 N8 C6 C7 172.4(9) . . . . ?
Pd2 N8 C10 C9 -172.1(13) . . . . ?
Pd2 N12 C29 C30 172.9(16) . . . . ?
Pd2 N12 C33 C32 -174.3(10) . . . . ?
Pd2 N13 C108 C109 -176.7(11) . . . . ?
Pd2 N13 C112 C111 179.2(12) . . . . ?
N1 C62 C63 C64 1(2) . . . . ?
N1 C62 C63 C82 179.3(12) . . . . ?
N2 C79 C80 C81 178.2(14) . . . . ?
N2 C79 C84 C83 178.5(15) . . . . ?
N3 C60 C61 N4 -177.2(11) . . . . ?
N3 C67 C68 C69 -178.9(11) . . . . ?
N3 C67 C72 N2 -1.3(14) . . . . ?
N3 C67 C72 C71 -178.4(10) . . . . ?
N3 C73 C74 C75 176.4(11) . . . . ?
N3 C73 C78 N2 2.7(15) . . . . ?
N3 C73 C78 C77 -176.1(11) . . . . ?
N4 C57 C58 C59 6(2) . . . . ?
N5 C1 C2 C3 -1(2) . . . . ?
N6 C4 C5 N5 179.2(11) . . . . ?
N6 C11 C12 C13 -175.2(15) . . . . ?
N6 C11 C16 N7 -1.4(17) . . . . ?
N6 C11 C16 C15 177.1(13) . . . . ?
N6 C17 C18 N7 0.3(18) . . . . ?
N6 C17 C18 C19 178.7(13) . . . . ?
N6 C17 C22 C21 180.0(14) . . . . ?
N7 C18 C19 C20 -176.4(13) . . . . ?
N7 C23 C24 C25 178.3(13) . . . . ?
N7 C23 C28 C27 179.2(11) . . . . ?
N8 C6 C7 C8 -2.0(19) . . . . ?
N8 C6 C7 C26 -179.7(11) . . . . ?
N9 C34 C35 C36 -2(2) . . . . ?
N9 C34 C35 C39 -175.8(12) . . . . ?
N10 C42 C43 C44 -176.2(13) . . . . ?
N10 C45 C46 C47 178.6(10) . . . . ?
N10 C45 C50 N11 -2.0(15) . . . . ?
N10 C45 C50 C49 -178.7(10) . . . . ?
N11 C32 C33 N12 -179.7(12) . . . . ?
N11 C51 C52 C53 -177.2(18) . . . . ?
N11 C51 C56 N10 4.6(18) . . . . ?
N11 C51 C56 C55 -178.5(12) . . . . ?
N12 C29 C30 C31 6(4) . . . . ?
N13 C108 C109 N14 179.2(13) . . . . ?
N13 C108 C109 C110 -4(2) . . . . ?
N14 C109 C110 C111 -179.7(15) . . . . ?
N15 C90 C91 C92 179.6(13) . . . . ?
N15 C90 C95 C94 175.6(14) . . . . ?
N15 C96 C97 C98 178.5(13) . . . . ?
N15 C96 C101 N14 1.9(18) . . . . ?
N15 C96 C101 C100 179.2(12) . . . . ?
N15 C102 C103 C104 -178.0(16) . . . . ?
N15 C102 C107 N14 -3.4(19) . . . . ?
N15 C102 C107 C106 178.9(13) . . . . ?
N16 C85 C86 C87 -9(2) . . . . ?
C1 N5 C5 C4 2.8(18) . . . . ?
C1 C2 C3 C4 1(3) . . . . ?
C2 C3 C4 N6 178.6(14) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 N5 -2.5(19) . . . . ?
C4 N6 C11 C12 26.7(19) . . . . ?
C4 N6 C11 C16 -152.8(12) . . . . ?
C4 N6 C17 C18 153.4(13) . . . . ?
C4 N6 C17 C22 -25.2(19) . . . . ?
C5 N5 C1 C2 -1(2) . . . . ?
C6 N8 C10 C9 -1(2) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C6 C7 C26 C25 -169.1(12) . . . . ?
C6 C7 C26 C27 15.1(17) . . . . ?
C7 C8 C9 C10 -2(3) . . . . ?
C7 C26 C27 C28 -179.3(11) . . . . ?
C8 C7 C26 C25 13.4(19) . . . . ?
C8 C7 C26 C27 -162.5(14) . . . . ?
C8 C9 C10 N8 2(3) . . . . ?
C10 N8 C6 C7 1.6(18) . . . . ?
C11 N6 C4 C3 -78.9(18) . . . . ?
C11 N6 C4 C5 99.2(14) . . . . ?
C11 N6 C17 C18 -19.8(18) . . . . ?
C11 N6 C17 C22 161.6(12) . . . . ?
C11 C12 C13 C14 -6(3) . . . . ?
C12 C11 C16 N7 179.1(13) . . . . ?
C12 C11 C16 C15 -2(2) . . . . ?
C12 C13 C14 C15 7(3) . . . . ?
C13 C14 C15 C16 -5(3) . . . . ?
C14 C15 C16 N7 -178.8(15) . . . . ?
C14 C15 C16 C11 3(2) . . . . ?
C16 N7 C18 C17 19.3(17) . . . . ?
C16 N7 C18 C19 -159.1(12) . . . . ?
C16 N7 C23 C24 69.6(17) . . . . ?
C16 N7 C23 C28 -112.6(13) . . . . ?
C16 C11 C12 C13 4(2) . . . . ?
C17 N6 C4 C3 108.0(17) . . . . ?
C17 N6 C4 C5 -73.8(17) . . . . ?
C17 N6 C11 C12 -160.0(14) . . . . ?
C17 N6 C11 C16 20.5(18) . . . . ?
C17 C18 C19 C20 5(2) . . . . ?
C18 N7 C16 C11 -18.2(16) . . . . ?
C18 N7 C16 C15 163.4(14) . . . . ?
C18 N7 C23 C24 -118.0(14) . . . . ?
C18 N7 C23 C28 59.8(15) . . . . ?
C18 C17 C22 C21 1(2) . . . . ?
C18 C19 C20 C21 -6(2) . . . . ?
C19 C20 C21 C22 5(2) . . . . ?
C20 C21 C22 C17 -3(2) . . . . ?
C22 C17 C18 N7 179.0(11) . . . . ?
C22 C17 C18 C19 -2.7(19) . . . . ?
C23 N7 C16 C11 154.0(11) . . . . ?
C23 N7 C16 C15 -24(2) . . . . ?
C23 N7 C18 C17 -153.2(11) . . . . ?
C23 N7 C18 C19 28.4(17) . . . . ?
C23 C24 C25 C26 5(2) . . . . ?
C24 C23 C28 C27 -2.9(18) . . . . ?
C24 C25 C26 C7 176.7(13) . . . . ?
C24 C25 C26 C27 -7(2) . . . . ?
C25 C26 C27 C28 4.9(19) . . . . ?
C26 C7 C8 C9 179.7(14) . . . . ?
C26 C27 C28 C23 0.2(19) . . . . ?
C28 C23 C24 C25 1(2) . . . . ?
C29 N12 C33 C32 0.8(19) . . . . ?
C29 C30 C31 C32 -8(4) . . . . ?
C30 C31 C32 N11 -177.6(17) . . . . ?
C30 C31 C32 C33 6(2) . . . . ?
C31 C32 C33 N12 -3(2) . . . . ?
C32 N11 C50 C45 157.3(10) . . . . ?
C32 N11 C50 C49 -26.2(15) . . . . ?
C32 N11 C51 C52 27.1(19) . . . . ?
C32 N11 C51 C56 -157.6(11) . . . . ?
C33 N12 C29 C30 -2(2) . . . . ?
C34 N9 C38 C37 1(2) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C34 C35 C39 C40 26(2) . . . . ?
C34 C35 C39 C44 -152.5(14) . . . . ?
C35 C36 C37 C38 0(3) . . . . ?
C35 C39 C40 C41 -174.5(12) . . . . ?
C35 C39 C44 C43 177.6(13) . . . . ?
C36 C35 C39 C40 -147.6(15) . . . . ?
C36 C35 C39 C44 34(2) . . . . ?
C36 C37 C38 N9 -1(2) . . . . ?
C38 N9 C34 C35 0.7(19) . . . . ?
C39 C35 C36 C37 175.0(15) . . . . ?
C39 C40 C41 C42 -1(2) . . . . ?
C40 C39 C44 C43 -1(2) . . . . ?
C40 C41 C42 N10 179.1(12) . . . . ?
C40 C41 C42 C43 -4(2) . . . . ?
C41 C42 C43 C44 7(2) . . . . ?
C42 N10 C45 C46 30.3(15) . . . . ?
C42 N10 C45 C50 -153.6(10) . . . . ?
C42 N10 C56 C51 152.3(11) . . . . ?
C42 N10 C56 C55 -24.5(16) . . . . ?
C42 C43 C44 C39 -5(2) . . . . ?
C44 C39 C40 C41 4(2) . . . . ?
C45 N10 C42 C41 55.3(16) . . . . ?
C45 N10 C42 C43 -121.4(14) . . . . ?
C45 N10 C56 C51 -2.3(15) . . . . ?
C45 N10 C56 C55 -179.1(12) . . . . ?
C45 C46 C47 C48 -0.7(19) . . . . ?
C46 C45 C50 N11 174.1(10) . . . . ?
C46 C45 C50 C49 -2.5(15) . . . . ?
C46 C47 C48 C49 -1(2) . . . . ?
C47 C48 C49 C50 1(2) . . . . ?
C48 C49 C50 N11 -175.7(12) . . . . ?
C48 C49 C50 C45 0.9(18) . . . . ?
C50 N11 C32 C31 114.9(15) . . . . ?
C50 N11 C32 C33 -68.6(15) . . . . ?
C50 N11 C51 C52 179.1(15) . . . . ?
C50 N11 C51 C56 -5.6(17) . . . . ?
C50 C45 C46 C47 2.4(17) . . . . ?
C51 N11 C32 C31 -91.7(17) . . . . ?
C51 N11 C32 C33 84.8(16) . . . . ?
C51 N11 C50 C45 4.4(15) . . . . ?
C51 N11 C50 C49 -179.1(12) . . . . ?
C51 C52 C53 C54 -7(4) . . . . ?
C52 C51 C56 N10 179.8(15) . . . . ?
C52 C51 C56 C55 -3(2) . . . . ?
C52 C53 C54 C55 3(4) . . . . ?
C53 C54 C55 C56 2(3) . . . . ?
C54 C55 C56 N10 175.3(16) . . . . ?
C54 C55 C56 C51 -2(2) . . . . ?
C56 N10 C42 C41 -99.2(14) . . . . ?
C56 N10 C42 C43 84.1(16) . . . . ?
C56 N10 C45 C46 -175.2(11) . . . . ?
C56 N10 C45 C50 0.9(14) . . . . ?
C56 C51 C52 C53 8(3) . . . . ?
C57 N4 C61 C60 0.7(19) . . . . ?
C57 C58 C59 C60 -8(2) . . . . ?
C58 C59 C60 N3 -179.1(15) . . . . ?
C58 C59 C60 C61 6(2) . . . . ?
C59 C60 C61 N4 -2(2) . . . . ?
C60 N3 C67 C68 26.8(14) . . . . ?
C60 N3 C67 C72 -153.5(10) . . . . ?
C60 N3 C73 C74 -27.0(15) . . . . ?
C60 N3 C73 C78 152.6(10) . . . . ?
C61 N4 C57 C58 -2(2) . . . . ?
C62 N1 C66 C65 -7(2) . . . . ?
C62 C63 C64 C65 -7(3) . . . . ?
C62 C63 C82 C81 164.4(13) . . . . ?
C62 C63 C82 C83 -18(2) . . . . ?
C63 C64 C65 C66 7(3) . . . . ?
C63 C82 C83 C84 174.9(14) . . . . ?
C64 C63 C82 C81 -18(2) . . . . ?
C64 C63 C82 C83 160.4(16) . . . . ?
C64 C65 C66 N1 1(3) . . . . ?
C66 N1 C62 C63 5.9(19) . . . . ?
C67 N3 C60 C59 -108.8(15) . . . . ?
C67 N3 C60 C61 65.8(15) . . . . ?
C67 N3 C73 C74 164.2(11) . . . . ?
C67 N3 C73 C78 -16.1(14) . . . . ?
C67 C68 C69 C70 -2(2) . . . . ?
C68 C67 C72 N2 178.5(10) . . . . ?
C68 C67 C72 C71 1.3(15) . . . . ?
C68 C69 C70 C71 -1(2) . . . . ?
C69 C70 C71 C72 4(2) . . . . ?
C70 C71 C72 N2 179.1(12) . . . . ?
C70 C71 C72 C67 -3.8(18) . . . . ?
C72 N2 C78 C73 11.3(15) . . . . ?
C72 N2 C78 C77 -169.9(11) . . . . ?
C72 N2 C79 C80 118.3(15) . . . . ?
C72 N2 C79 C84 -61.7(17) . . . . ?
C72 C67 C68 C69 1.4(17) . . . . ?
C73 N3 C60 C59 82.6(16) . . . . ?
C73 N3 C60 C61 -102.9(13) . . . . ?
C73 N3 C67 C68 -164.4(11) . . . . ?
C73 N3 C67 C72 15.4(13) . . . . ?
C73 C74 C75 C76 1(2) . . . . ?
C74 C73 C78 N2 -177.6(11) . . . . ?
C74 C73 C78 C77 3.5(17) . . . . ?
C74 C75 C76 C77 0(2) . . . . ?
C75 C76 C77 C78 0(2) . . . . ?
C76 C77 C78 N2 179.4(12) . . . . ?
C76 C77 C78 C73 -1.8(19) . . . . ?
C78 N2 C72 C67 -12.3(14) . . . . ?
C78 N2 C72 C71 164.8(12) . . . . ?
C78 N2 C79 C80 -75.8(17) . . . . ?
C78 N2 C79 C84 104.2(16) . . . . ?
C78 C73 C74 C75 -3.3(18) . . . . ?
C79 N2 C72 C67 154.1(10) . . . . ?
C79 N2 C72 C71 -28.9(15) . . . . ?
C79 N2 C78 C73 -154.5(10) . . . . ?
C79 N2 C78 C77 24.3(17) . . . . ?
C79 C80 C81 C82 1(2) . . . . ?
C80 C79 C84 C83 -2(2) . . . . ?
C80 C81 C82 C63 -178.2(13) . . . . ?
C80 C81 C82 C83 4(2) . . . . ?
C81 C82 C83 C84 -7(2) . . . . ?
C82 C63 C64 C65 174.8(17) . . . . ?
C82 C83 C84 C79 6(3) . . . . ?
C84 C79 C80 C81 -2(2) . . . . ?
C85 N16 C89 C88 -0.2(19) . . . . ?
C85 C86 C87 C88 7(2) . . . . ?
C86 C87 C88 C89 -2.8(19) . . . . ?
C86 C87 C88 C93 178.3(12) . . . . ?
C87 C88 C89 N16 -0.7(19) . . . . ?
C87 C88 C93 C92 155.2(14) . . . . ?
C87 C88 C93 C94 -22(2) . . . . ?
C88 C93 C94 C95 -179.6(14) . . . . ?
C89 N16 C85 C86 5(2) . . . . ?
C89 C88 C93 C92 -23.6(18) . . . . ?
C89 C88 C93 C94 159.6(13) . . . . ?
C90 N15 C96 C97 -26.3(18) . . . . ?
C90 N15 C96 C101 155.0(12) . . . . ?
C90 N15 C102 C103 23(2) . . . . ?
C90 N15 C102 C107 -155.2(12) . . . . ?
C90 C91 C92 C93 4(2) . . . . ?
C91 C90 C95 C94 -10(2) . . . . ?
C91 C92 C93 C88 174.6(13) . . . . ?
C91 C92 C93 C94 -8(2) . . . . ?
C92 C93 C94 C95 3(2) . . . . ?
C93 C88 C89 N16 178.2(11) . . . . ?
C93 C94 C95 C90 6(2) . . . . ?
C95 C90 C91 C92 5(2) . . . . ?
C96 N15 C90 C91 -58.1(19) . . . . ?
C96 N15 C90 C95 116.4(16) . . . . ?
C96 N15 C102 C103 -179.3(14) . . . . ?
C96 N15 C102 C107 2.7(18) . . . . ?
C96 C97 C98 C99 2(2) . . . . ?
C97 C96 C101 N14 -176.9(11) . . . . ?
C97 C96 C101 C100 0.5(19) . . . . ?
C97 C98 C99 C100 0(2) . . . . ?
C98 C99 C100 C101 -3(2) . . . . ?
C99 C100 C101 N14 179.3(13) . . . . ?
C99 C100 C101 C96 2(2) . . . . ?
C101 N14 C107 C102 3.3(19) . . . . ?
C101 N14 C107 C106 -178.9(13) . . . . ?
C101 N14 C109 C108 63.5(18) . . . . ?
C101 N14 C109 C110 -113.0(15) . . . . ?
C101 C96 C97 C98 -3(2) . . . . ?
C102 N15 C90 C91 99.7(16) . . . . ?
C102 N15 C90 C95 -85.8(17) . . . . ?
C102 N15 C96 C97 176.7(12) . . . . ?
C102 N15 C96 C101 -2.1(19) . . . . ?
C102 C103 C104 C105 0(3) . . . . ?
C103 C102 C107 N14 178.5(14) . . . . ?
C103 C102 C107 C106 1(2) . . . . ?
C103 C104 C105 C106 0(3) . . . . ?
C104 C105 C106 C107 1(3) . . . . ?
C105 C106 C107 N14 -179.0(16) . . . . ?
C105 C106 C107 C102 -1(2) . . . . ?
C107 N14 C101 C96 -2.5(18) . . . . ?
C107 N14 C101 C100 -179.9(13) . . . . ?
C107 N14 C109 C108 -89.4(15) . . . . ?
C107 N14 C109 C110 94.1(17) . . . . ?
C107 C102 C103 C104 0(3) . . . . ?
C108 N13 C112 C111 0(2) . . . . ?
C108 C109 C110 C111 4(2) . . . . ?
C109 N14 C101 C96 -154.1(12) . . . . ?
C109 N14 C101 C100 28.5(18) . . . . ?
C109 N14 C107 C102 155.4(12) . . . . ?
C109 N14 C107 C106 -26.9(18) . . . . ?
C109 C110 C111 C112 -2(3) . . . . ?
C110 C111 C112 N13 -1(3) . . . . ?
C112 N13 C108 C109 2(2) . . . . ?
