#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:30:40 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564768.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_1564768
loop_
_publ_author_name
'Prima, Darya O.'
'Madiyeva, Malena'
'Burykina, Julia V.'
'Minyaev, Mikhail E.'
'Boiko, Daniil A.'
'Ananikov, Valentine P.'
_publ_section_title
;
 Evidence for “cocktail”-type catalysis in Buchwald--Hartwig
 reaction. A mechanistic study
;
_journal_issue                   21
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              7171
_journal_page_last               7188
_journal_paper_doi               10.1039/D1CY01601F
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C54 H72 I4 N4 Pd2, C H2 Cl2'
_chemical_formula_sum            'C55 H74 Cl2 I4 N4 Pd2'
_chemical_formula_weight         1582.48
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-25 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.0640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5373(3)
_cell_length_b                   15.0465(3)
_cell_length_c                   16.1547(3)
_cell_measurement_reflns_used    9653
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.33
_cell_measurement_theta_min      2.79
_cell_volume                     3000.57(11)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_structure_refinement
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_structure_solution
'SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            220125
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.347
_diffrn_reflns_theta_min         2.258
_diffrn_source                   'sealed X-Ray tube'
_diffrn_source_current           30
_diffrn_source_power             50
_diffrn_source_size              '0.6 mm, fine-focus'
_exptl_absorpt_coefficient_mu    2.783
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 13267 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack, Wagner, Acta Cryst., 2013, B69, 249-259).
;
_refine_ls_abs_structure_Flack   0.010(3)
_refine_ls_extinction_coef       0.00128(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         29074
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0159P)²+1.0134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0417
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                28350
_reflns_number_total             29074
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cy01601f2.cif
_cod_data_source_block           2C
_cod_depositor_comments
'Adding full bibliography for 1564765--1564770.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1564768
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.310
_shelx_estimated_absorpt_t_max   0.388
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
I1 I 0.83723(2) 0.59422(2) 0.27416(2) 0.01866(3) Uani 1 1 d . . . . .
I2 I 0.73640(2) 0.37800(2) 0.22178(2) 0.01922(3) Uani 1 1 d . . . . .
I3 I 0.90275(2) 0.53682(2) 0.50067(2) 0.01876(3) Uani 1 1 d . . . . .
I4 I 0.50296(2) 0.46898(2) 0.07370(2) 0.02518(3) Uani 1 1 d . . . . .
Pd1 Pd 0.81261(2) 0.45280(2) 0.36614(2) 0.01336(3) Uani 1 1 d . . . . .
Pd2 Pd 0.66725(2) 0.53864(2) 0.17009(2) 0.01367(3) Uani 1 1 d . . . . .
N1 N 0.74094(14) 0.33470(11) 0.49981(11) 0.0144(3) Uani 1 1 d . . . . .
N2 N 0.86523(14) 0.27313(11) 0.44195(11) 0.0144(3) Uani 1 1 d . . . . .
N3 N 0.52787(15) 0.70556(12) 0.14922(12) 0.0158(3) Uani 1 1 d . . . . .
N4 N 0.67186(14) 0.72184(12) 0.09485(12) 0.0157(3) Uani 1 1 d . . . . .
C1 C 0.80059(16) 0.34648(13) 0.43760(12) 0.0139(3) Uani 1 1 d . . . . .
C2 C 0.84921(18) 0.21812(14) 0.50801(14) 0.0177(4) Uani 1 1 d . . . . .
H2 H 0.886010 0.164112 0.524711 0.021 Uiso 1 1 calc R U . . .
C3 C 0.77115(18) 0.25659(14) 0.54366(13) 0.0174(3) Uani 1 1 d . . . . .
H3 H 0.742185 0.234386 0.590133 0.021 Uiso 1 1 calc R U . . .
C4 C 0.65134(17) 0.38947(13) 0.51514(14) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.55519(17) 0.38808(14) 0.45465(14) 0.0184(4) Uani 1 1 d . . . . .
C6 C 0.4692(2) 0.43974(16) 0.47128(17) 0.0245(4) Uani 1 1 d . . . . .
H6 H 0.403257 0.440349 0.432014 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4777(2) 0.49006(17) 0.54356(19) 0.0276(5) Uani 1 1 d . . . . .
H7 H 0.418989 0.526714 0.552313 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5712(2) 0.48744(16) 0.60333(18) 0.0265(5) Uani 1 1 d . . . . .
H8 H 0.574918 0.521055 0.653521 0.032 Uiso 1 1 calc R U . . .
C9 C 0.66057(19) 0.43632(14) 0.59143(15) 0.0202(4) Uani 1 1 d . . . . .
C10 C 0.54055(18) 0.32925(16) 0.37716(15) 0.0201(4) Uani 1 1 d . . . . .
H10 H 0.613130 0.322156 0.360313 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4636(2) 0.3686(2) 0.30197(17) 0.0315(5) Uani 1 1 d . . . . .
H11A H 0.469226 0.334453 0.251247 0.047 Uiso 1 1 calc R U . . .
H11B H 0.483430 0.430642 0.294030 0.047 Uiso 1 1 calc R U . . .
H11C H 0.389082 0.365896 0.312526 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5021(2) 0.23664(18) 0.39892(19) 0.0303(5) Uani 1 1 d . . . . .
H12A H 0.495488 0.198229 0.349296 0.045 Uiso 1 1 calc R U . . .
H12B H 0.431583 0.241624 0.416756 0.045 Uiso 1 1 calc R U . . .
H12C H 0.554859 0.210956 0.444610 0.045 Uiso 1 1 calc R U . . .
C13 C 0.7569(2) 0.42914(17) 0.66250(16) 0.0243(5) Uani 1 1 d . . . . .
H13 H 0.818195 0.400627 0.640291 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7948(3) 0.5198(2) 0.7000(2) 0.0377(7) Uani 1 1 d . . . . .
H14A H 0.862295 0.512405 0.740270 0.057 Uiso 1 1 calc R U . . .
H14B H 0.739049 0.544920 0.728757 0.057 Uiso 1 1 calc R U . . .
H14C H 0.807121 0.559968 0.654854 0.057 Uiso 1 1 calc R U . . .
C15 C 0.7261(2) 0.3696(2) 0.73203(16) 0.0267(5) Uani 1 1 d . . . . .
H15A H 0.786552 0.367375 0.779506 0.040 Uiso 1 1 calc R U . . .
H15B H 0.710186 0.309492 0.709973 0.040 Uiso 1 1 calc R U . . .
H15C H 0.661988 0.394043 0.750926 0.040 Uiso 1 1 calc R U . . .
C16 C 0.92423(17) 0.24556(14) 0.37694(13) 0.0153(3) Uani 1 1 d . . . . .
C17 C 0.87603(18) 0.17998(14) 0.32019(14) 0.0181(4) Uani 1 1 d . . . . .
C18 C 0.9316(2) 0.15562(16) 0.25603(15) 0.0235(4) Uani 1 1 d . . . . .
H18 H 0.901172 0.112140 0.216171 0.028 Uiso 1 1 calc R U . . .
C19 C 1.0303(2) 0.19358(17) 0.24932(16) 0.0262(5) Uani 1 1 d . . . . .
H19 H 1.066391 0.176497 0.204749 0.031 Uiso 1 1 calc R U . . .
C20 C 1.0768(2) 0.25638(17) 0.30733(17) 0.0241(4) Uani 1 1 d . . . . .
H20 H 1.145362 0.280895 0.302719 0.029 Uiso 1 1 calc R U . . .
C21 C 1.02478(17) 0.28426(14) 0.37239(14) 0.0176(3) Uani 1 1 d . . . . .
C22 C 0.77053(19) 0.13280(16) 0.32813(15) 0.0213(4) Uani 1 1 d . . . . .
H22 H 0.733822 0.167852 0.367640 0.026 Uiso 1 1 calc R U . . .
C23 C 0.6918(2) 0.12394(19) 0.24466(19) 0.0306(5) Uani 1 1 d . . . . .
H23A H 0.680099 0.182449 0.217972 0.046 Uiso 1 1 calc R U . . .
H23B H 0.622619 0.100236 0.255131 0.046 Uiso 1 1 calc R U . . .
H23C H 0.722456 0.083457 0.207440 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7953(2) 0.04004(19) 0.36585(16) 0.0263(4) Uani 1 1 d . . . . .
H24A H 0.841095 0.045487 0.421367 0.039 Uiso 1 1 calc R U . . .
H24B H 0.833370 0.005061 0.328882 0.039 Uiso 1 1 calc R U . . .
H24C H 0.727429 0.010270 0.371405 0.039 Uiso 1 1 calc R U . . .
C25 C 1.07944(18) 0.35159(15) 0.43612(15) 0.0205(4) Uani 1 1 d . . . . .
H25 H 1.023812 0.374456 0.468213 0.025 Uiso 1 1 calc R U . . .
C26 C 1.1244(2) 0.43101(18) 0.3936(2) 0.0302(5) Uani 1 1 d . . . . .
H26A H 1.159247 0.472606 0.436689 0.045 Uiso 1 1 calc R U . . .
H26B H 1.064955 0.461164 0.356756 0.045 Uiso 1 1 calc R U . . .
H26C H 1.177588 0.410025 0.360312 0.045 Uiso 1 1 calc R U . . .
C27 C 1.1693(3) 0.3072(2) 0.4986(2) 0.0373(7) Uani 1 1 d . . . . .
H27A H 1.200030 0.350351 0.541734 0.056 Uiso 1 1 calc R U . . .
H27B H 1.226192 0.286112 0.468903 0.056 Uiso 1 1 calc R U . . .
H27C H 1.139251 0.256814 0.525342 0.056 Uiso 1 1 calc R U . . .
C28 C 0.61822(16) 0.66164(13) 0.13553(12) 0.0139(3) Uani 1 1 d . . . . .
C29 C 0.61545(19) 0.80125(15) 0.08262(16) 0.0223(4) Uani 1 1 d . . . . .
H29 H 0.635800 0.852758 0.055134 0.027 Uiso 1 1 calc R U . . .
C30 C 0.52579(19) 0.79106(16) 0.11746(16) 0.0224(4) Uani 1 1 d . . . . .
H30 H 0.471413 0.834529 0.119728 0.027 Uiso 1 1 calc R U . . .
C31 C 0.44240(17) 0.67091(15) 0.18911(14) 0.0170(3) Uani 1 1 d . . . . .
C32 C 0.34052(19) 0.65495(17) 0.13934(15) 0.0220(4) Uani 1 1 d . . . . .
C33 C 0.2589(2) 0.62282(19) 0.18058(18) 0.0270(5) Uani 1 1 d . . . . .
H33 H 0.188595 0.612082 0.149274 0.032 Uiso 1 1 calc R U . . .
C34 C 0.2790(2) 0.60653(18) 0.26598(18) 0.0263(5) Uani 1 1 d . . . . .
H34 H 0.223161 0.582949 0.292410 0.032 Uiso 1 1 calc R U . . .
C35 C 0.3798(2) 0.62422(16) 0.31350(16) 0.0215(4) Uani 1 1 d . . . . .
H35 H 0.392097 0.612909 0.372255 0.026 Uiso 1 1 calc R U . . .
C36 C 0.46355(17) 0.65848(14) 0.27625(14) 0.0165(3) Uani 1 1 d . . . . .
C37 C 0.3160(2) 0.6725(2) 0.04532(17) 0.0321(6) Uani 1 1 d . . . . .
H37 H 0.386487 0.675472 0.024445 0.039 Uiso 1 1 calc R U . . .
C38 C 0.2478(3) 0.5985(3) -0.0029(2) 0.0486(10) Uani 1 1 d . . . . .
H38A H 0.241192 0.609001 -0.063421 0.073 Uiso 1 1 calc R U . . .
H38B H 0.175639 0.598182 0.012558 0.073 Uiso 1 1 calc R U . . .
H38C H 0.283042 0.541050 0.011431 0.073 Uiso 1 1 calc R U . . .
C39 C 0.2581(3) 0.7632(3) 0.0271(2) 0.0406(8) Uani 1 1 d . . . . .
H39A H 0.245579 0.774782 -0.033507 0.061 Uiso 1 1 calc R U . . .
H39B H 0.303467 0.810470 0.056513 0.061 Uiso 1 1 calc R U . . .
H39C H 0.188466 0.761787 0.046851 0.061 Uiso 1 1 calc R U . . .
C40 C 0.56944(18) 0.68849(14) 0.32910(14) 0.0180(4) Uani 1 1 d . . . . .
H40 H 0.626755 0.685015 0.293247 0.022 Uiso 1 1 calc R U . . .
C41 C 0.6060(2) 0.63154(18) 0.40691(15) 0.0245(4) Uani 1 1 d . . . . .
H41A H 0.678583 0.650094 0.434244 0.037 Uiso 1 1 calc R U . . .
H41B H 0.607748 0.568963 0.390382 0.037 Uiso 1 1 calc R U . . .
H41C H 0.555211 0.638955 0.446121 0.037 Uiso 1 1 calc R U . . .
C42 C 0.5587(2) 0.78604(17) 0.35379(18) 0.0277(5) Uani 1 1 d . . . . .
H42A H 0.628365 0.807295 0.384554 0.042 Uiso 1 1 calc R U . . .
H42B H 0.503483 0.791247 0.389612 0.042 Uiso 1 1 calc R U . . .
H42C H 0.537392 0.821941 0.302971 0.042 Uiso 1 1 calc R U . . .
C43 C 0.77043(17) 0.70721(14) 0.06243(14) 0.0175(3) Uani 1 1 d . . . . .
C44 C 0.7652(2) 0.65605(16) -0.01036(15) 0.0222(4) Uani 1 1 d . . . . .
C45 C 0.8614(3) 0.6459(2) -0.0421(2) 0.0331(6) Uani 1 1 d . . . . .
H45 H 0.861521 0.610505 -0.090813 0.040 Uiso 1 1 calc R U . . .
C46 C 0.9561(3) 0.6864(2) -0.0042(2) 0.0405(7) Uani 1 1 d . . . . .
H46 H 1.020381 0.678398 -0.026884 0.049 Uiso 1 1 calc R U . . .
C47 C 0.9584(2) 0.7384(2) 0.0665(2) 0.0365(6) Uani 1 1 d . . . . .
H47 H 1.024373 0.765946 0.091615 0.044 Uiso 1 1 calc R U . . .
C48 C 0.8651(2) 0.75118(17) 0.10198(17) 0.0246(4) Uani 1 1 d . . . . .
C49 C 0.6597(2) 0.61993(19) -0.05856(16) 0.0288(5) Uani 1 1 d . . . . .
H49 H 0.605406 0.619206 -0.019982 0.035 Uiso 1 1 calc R U . . .
C50 C 0.6721(4) 0.5253(2) -0.0894(2) 0.0523(10) Uani 1 1 d . . . . .
H50A H 0.601436 0.503151 -0.117447 0.078 Uiso 1 1 calc R U . . .
H50B H 0.699788 0.486976 -0.041352 0.078 Uiso 1 1 calc R U . . .
H50C H 0.722889 0.524938 -0.129058 0.078 Uiso 1 1 calc R U . . .
C51 C 0.6181(3) 0.6826(3) -0.1320(2) 0.0499(10) Uani 1 1 d . . . . .
H51A H 0.546491 0.662725 -0.160303 0.075 Uiso 1 1 calc R U . . .
H51B H 0.668499 0.681998 -0.172027 0.075 Uiso 1 1 calc R U . . .
H51C H 0.612661 0.743072 -0.110629 0.075 Uiso 1 1 calc R U . . .
C52 C 0.8684(2) 0.8149(2) 0.17525(19) 0.0325(6) Uani 1 1 d . . . . .
H52 H 0.803866 0.803104 0.202219 0.039 Uiso 1 1 calc R U . . .
C53 C 0.9705(3) 0.8064(3) 0.2428(2) 0.0506(10) Uani 1 1 d . . . . .
H53A H 0.960759 0.840204 0.292758 0.076 Uiso 1 1 calc R U . . .
H53B H 1.033023 0.829797 0.220886 0.076 Uiso 1 1 calc R U . . .
H53C H 0.982917 0.743659 0.257804 0.076 Uiso 1 1 calc R U . . .
C54 C 0.8608(4) 0.9109(2) 0.1422(3) 0.0477(9) Uani 1 1 d . . . . .
H54A H 0.848354 0.951259 0.187095 0.072 Uiso 1 1 calc R U . . .
H54B H 0.800651 0.915625 0.094700 0.072 Uiso 1 1 calc R U . . .
H54C H 0.928673 0.926891 0.123614 0.072 Uiso 1 1 calc R U . . .
Cl1A Cl 0.16763(12) 0.38491(10) 0.13830(9) 0.0550(3) Uani 0.893(3) 1 d D . P A 1
Cl2A Cl -0.03364(15) 0.46882(13) 0.05922(11) 0.0780(6) Uani 0.893(3) 1 d D . P A
1
C55A C 0.0240(4) 0.3904(4) 0.1311(3) 0.0552(12) Uani 0.893(3) 1 d D . P A 1
H55A H -0.007715 0.331435 0.114442 0.066 Uiso 0.893(3) 1 calc R U P A 1
H55B H 0.006810 0.405116 0.187033 0.066 Uiso 0.893(3) 1 calc R U P A 1
Cl1B Cl 0.1341(10) 0.4132(9) 0.1323(9) 0.0550(3) Uani 0.107(3) 1 d D . P A 2
Cl2B Cl -0.0737(13) 0.4191(11) 0.0391(9) 0.0780(6) Uani 0.107(3) 1 d D . P A 2
C55B C -0.0029(12) 0.441(3) 0.1385(13) 0.0552(12) Uani 0.107(3) 1 d D . P A 2
H55C H -0.029896 0.403189 0.180897 0.066 Uiso 0.107(3) 1 calc R U P A 2
H55D H -0.009450 0.503850 0.153476 0.066 Uiso 0.107(3) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
Pd2 I1 Pd1 86.662(6) . . ?
Pd1 I2 Pd2 86.388(6) . . ?
C1 Pd1 I3 88.39(6) . . ?
C1 Pd1 I2 96.79(6) . . ?
I3 Pd1 I2 173.611(8) . . ?
C1 Pd1 I1 177.61(6) . . ?
I3 Pd1 I1 90.116(7) . . ?
I2 Pd1 I1 84.579(6) . . ?
C28 Pd2 I4 91.92(6) . . ?
C28 Pd2 I1 93.43(6) . . ?
I4 Pd2 I1 174.534(8) . . ?
C28 Pd2 I2 177.70(6) . . ?
I4 Pd2 I2 90.134(7) . . ?
I1 Pd2 I2 84.496(6) . . ?
C1 N1 C3 110.45(17) . . ?
C1 N1 C4 126.35(17) . . ?
C3 N1 C4 122.96(17) . . ?
C1 N2 C2 110.88(17) . . ?
C1 N2 C16 124.70(17) . . ?
C2 N2 C16 123.11(17) . . ?
C28 N3 C30 110.68(18) . . ?
C28 N3 C31 126.97(18) . . ?
C30 N3 C31 122.34(18) . . ?
C28 N4 C29 111.06(18) . . ?
C28 N4 C43 126.89(18) . . ?
C29 N4 C43 121.94(18) . . ?
N2 C1 N1 104.72(17) . . ?
N2 C1 Pd1 125.08(14) . . ?
N1 C1 Pd1 129.57(14) . . ?
C3 C2 N2 106.53(18) . . ?
C3 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C2 C3 N1 107.37(18) . . ?
C2 C3 H3 126.3 . . ?
N1 C3 H3 126.3 . . ?
C9 C4 C5 122.88(19) . . ?
C9 C4 N1 119.1(2) . . ?
C5 C4 N1 117.81(18) . . ?
C6 C5 C4 117.0(2) . . ?
C6 C5 C10 119.9(2) . . ?
C4 C5 C10 122.99(19) . . ?
C7 C6 C5 121.4(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 121.4(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 116.8(2) . . ?
C8 C9 C13 119.0(2) . . ?
C4 C9 C13 124.0(2) . . ?
C5 C10 C11 113.4(2) . . ?
C5 C10 C12 109.8(2) . . ?
C11 C10 C12 110.7(2) . . ?
C5 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 112.7(2) . . ?
C9 C13 C15 109.0(2) . . ?
C14 C13 C15 109.2(2) . . ?
C9 C13 H13 108.6 . . ?
C14 C13 H13 108.6 . . ?
C15 C13 H13 108.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 122.96(19) . . ?
C21 C16 N2 119.82(19) . . ?
C17 C16 N2 117.23(19) . . ?
C18 C17 C16 117.0(2) . . ?
C18 C17 C22 119.5(2) . . ?
C16 C17 C22 123.40(19) . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.3(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 121.2(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 117.2(2) . . ?
C20 C21 C25 119.7(2) . . ?
C16 C21 C25 122.99(19) . . ?
C17 C22 C23 113.6(2) . . ?
C17 C22 C24 109.77(19) . . ?
C23 C22 C24 109.0(2) . . ?
C17 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 110.5(2) . . ?
C21 C25 C26 111.9(2) . . ?
C27 C25 C26 110.5(2) . . ?
C21 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 104.48(17) . . ?
N3 C28 Pd2 128.88(15) . . ?
N4 C28 Pd2 126.60(15) . . ?
C30 C29 N4 106.50(19) . . ?
C30 C29 H29 126.7 . . ?
N4 C29 H29 126.7 . . ?
C29 C30 N3 107.27(19) . . ?
C29 C30 H30 126.4 . . ?
N3 C30 H30 126.4 . . ?
C36 C31 C32 123.1(2) . . ?
C36 C31 N3 118.26(19) . . ?
C32 C31 N3 118.6(2) . . ?
C33 C32 C31 117.0(2) . . ?
C33 C32 C37 119.9(2) . . ?
C31 C32 C37 123.1(2) . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.6(2) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 120.9(2) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 117.3(2) . . ?
C35 C36 C40 121.2(2) . . ?
C31 C36 C40 121.35(19) . . ?
C32 C37 C38 112.3(3) . . ?
C32 C37 C39 110.4(2) . . ?
C38 C37 C39 110.0(3) . . ?
C32 C37 H37 108.0 . . ?
C38 C37 H37 108.0 . . ?
C39 C37 H37 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C41 113.87(19) . . ?
C36 C40 C42 108.87(18) . . ?
C41 C40 C42 110.6(2) . . ?
C36 C40 H40 107.8 . . ?
C41 C40 H40 107.8 . . ?
C42 C40 H40 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 123.5(2) . . ?
C44 C43 N4 118.2(2) . . ?
C48 C43 N4 118.1(2) . . ?
C43 C44 C45 116.9(2) . . ?
C43 C44 C49 122.6(2) . . ?
C45 C44 C49 120.3(2) . . ?
C46 C45 C44 121.2(3) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 120.7(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C48 121.1(3) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C43 116.5(3) . . ?
C47 C48 C52 119.6(3) . . ?
C43 C48 C52 123.7(2) . . ?
C44 C49 C50 111.9(3) . . ?
C44 C49 C51 109.0(2) . . ?
C50 C49 C51 111.2(3) . . ?
C44 C49 H49 108.2 . . ?
C50 C49 H49 108.2 . . ?
C51 C49 H49 108.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C53 114.0(3) . . ?
C48 C52 C54 109.3(3) . . ?
C53 C52 C54 108.6(3) . . ?
C48 C52 H52 108.3 . . ?
C53 C52 H52 108.3 . . ?
C54 C52 H52 108.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Cl2A C55A Cl1A 112.0(3) . . ?
Cl2A C55A H55A 109.2 . . ?
Cl1A C55A H55A 109.2 . . ?
Cl2A C55A H55B 109.2 . . ?
Cl1A C55A H55B 109.2 . . ?
H55A C55A H55B 107.9 . . ?
Cl2B C55B Cl1B 104.4(11) . . ?
Cl2B C55B H55C 110.9 . . ?
Cl1B C55B H55C 110.9 . . ?
Cl2B C55B H55D 110.9 . . ?
Cl1B C55B H55D 110.9 . . ?
H55C C55B H55D 108.9 . . ?
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
I1 Pd2 2.6106(2) . ?
I1 Pd1 2.6442(2) . ?
I2 Pd1 2.6152(2) . ?
I2 Pd2 2.6530(2) . ?
I3 Pd1 2.5962(2) . ?
I4 Pd2 2.5778(2) . ?
Pd1 C1 1.994(2) . ?
Pd2 C28 1.999(2) . ?
N1 C1 1.365(3) . ?
N1 C3 1.390(3) . ?
N1 C4 1.449(3) . ?
N2 C1 1.364(3) . ?
N2 C2 1.393(3) . ?
N2 C16 1.447(3) . ?
N3 C28 1.362(3) . ?
N3 C30 1.384(3) . ?
N3 C31 1.441(3) . ?
N4 C28 1.364(3) . ?
N4 C29 1.385(3) . ?
N4 C43 1.441(3) . ?
C2 C3 1.350(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.407(3) . ?
C4 C5 1.413(3) . ?
C5 C6 1.393(3) . ?
C5 C10 1.518(3) . ?
C6 C7 1.380(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.518(4) . ?
C10 C11 1.532(3) . ?
C10 C12 1.535(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.534(4) . ?
C13 C15 1.538(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.402(3) . ?
C16 C17 1.409(3) . ?
C17 C18 1.396(3) . ?
C17 C22 1.526(3) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.520(3) . ?
C22 C23 1.531(4) . ?
C22 C24 1.533(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.529(4) . ?
C25 C26 1.533(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.351(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.399(3) . ?
C31 C32 1.406(3) . ?
C32 C33 1.401(4) . ?
C32 C37 1.519(4) . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(3) . ?
C35 H35 0.9500 . ?
C36 C40 1.516(3) . ?
C37 C38 1.531(5) . ?
C37 C39 1.551(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.524(3) . ?
C40 C42 1.533(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.397(3) . ?
C43 C48 1.411(3) . ?
C44 C45 1.399(4) . ?
C44 C49 1.514(4) . ?
C45 C46 1.379(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.403(4) . ?
C47 H47 0.9500 . ?
C48 C52 1.518(4) . ?
C49 C50 1.525(4) . ?
C49 C51 1.534(4) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.535(5) . ?
C52 C54 1.536(5) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Cl1A C55A 1.786(5) . ?
Cl2A C55A 1.724(4) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
Cl1B C55B 1.786(6) . ?
Cl2B C55B 1.724(5) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
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
C2 N2 C1 N1 -2.3(2) . . . . ?
C16 N2 C1 N1 164.91(19) . . . . ?
C2 N2 C1 Pd1 169.33(15) . . . . ?
C16 N2 C1 Pd1 -23.4(3) . . . . ?
C3 N1 C1 N2 2.0(2) . . . . ?
C4 N1 C1 N2 -172.53(19) . . . . ?
C3 N1 C1 Pd1 -169.14(16) . . . . ?
C4 N1 C1 Pd1 16.3(3) . . . . ?
C1 N2 C2 C3 1.8(2) . . . . ?
C16 N2 C2 C3 -165.7(2) . . . . ?
N2 C2 C3 N1 -0.5(2) . . . . ?
C1 N1 C3 C2 -1.0(2) . . . . ?
C4 N1 C3 C2 173.79(19) . . . . ?
C1 N1 C4 C9 -117.0(2) . . . . ?
C3 N1 C4 C9 69.1(3) . . . . ?
C1 N1 C4 C5 67.5(3) . . . . ?
C3 N1 C4 C5 -106.4(2) . . . . ?
C9 C4 C5 C6 3.4(3) . . . . ?
N1 C4 C5 C6 178.73(19) . . . . ?
C9 C4 C5 C10 -172.7(2) . . . . ?
N1 C4 C5 C10 2.7(3) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C10 C5 C6 C7 176.3(2) . . . . ?
C5 C6 C7 C8 -2.7(4) . . . . ?
C6 C7 C8 C9 1.9(4) . . . . ?
C7 C8 C9 C4 1.3(3) . . . . ?
C7 C8 C9 C13 -174.3(2) . . . . ?
C5 C4 C9 C8 -4.1(3) . . . . ?
N1 C4 C9 C8 -179.35(19) . . . . ?
C5 C4 C9 C13 171.4(2) . . . . ?
N1 C4 C9 C13 -3.9(3) . . . . ?
C6 C5 C10 C11 33.7(3) . . . . ?
C4 C5 C10 C11 -150.4(2) . . . . ?
C6 C5 C10 C12 -90.7(3) . . . . ?
C4 C5 C10 C12 85.3(3) . . . . ?
C8 C9 C13 C14 -48.9(3) . . . . ?
C4 C9 C13 C14 135.8(2) . . . . ?
C8 C9 C13 C15 72.6(3) . . . . ?
C4 C9 C13 C15 -102.7(2) . . . . ?
C1 N2 C16 C21 82.7(3) . . . . ?
C2 N2 C16 C21 -111.5(2) . . . . ?
C1 N2 C16 C17 -97.0(2) . . . . ?
C2 N2 C16 C17 68.7(3) . . . . ?
C21 C16 C17 C18 -1.7(3) . . . . ?
N2 C16 C17 C18 178.05(19) . . . . ?
C21 C16 C17 C22 175.6(2) . . . . ?
N2 C16 C17 C22 -4.6(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C22 C17 C18 C19 -176.6(2) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 C21 -1.4(4) . . . . ?
C19 C20 C21 C16 0.5(3) . . . . ?
C19 C20 C21 C25 178.5(2) . . . . ?
C17 C16 C21 C20 1.0(3) . . . . ?
N2 C16 C21 C20 -178.68(19) . . . . ?
C17 C16 C21 C25 -176.8(2) . . . . ?
N2 C16 C21 C25 3.4(3) . . . . ?
C18 C17 C22 C23 -46.7(3) . . . . ?
C16 C17 C22 C23 136.0(2) . . . . ?
C18 C17 C22 C24 75.6(3) . . . . ?
C16 C17 C22 C24 -101.6(2) . . . . ?
C20 C21 C25 C27 -76.2(3) . . . . ?
C16 C21 C25 C27 101.7(3) . . . . ?
C20 C21 C25 C26 47.4(3) . . . . ?
C16 C21 C25 C26 -134.7(2) . . . . ?
C30 N3 C28 N4 0.1(2) . . . . ?
C31 N3 C28 N4 178.84(19) . . . . ?
C30 N3 C28 Pd2 177.92(17) . . . . ?
C31 N3 C28 Pd2 -3.4(3) . . . . ?
C29 N4 C28 N3 -0.7(2) . . . . ?
C43 N4 C28 N3 -176.8(2) . . . . ?
C29 N4 C28 Pd2 -178.55(16) . . . . ?
C43 N4 C28 Pd2 5.3(3) . . . . ?
C28 N4 C29 C30 1.0(3) . . . . ?
C43 N4 C29 C30 177.3(2) . . . . ?
N4 C29 C30 N3 -0.9(3) . . . . ?
C28 N3 C30 C29 0.5(3) . . . . ?
C31 N3 C30 C29 -178.3(2) . . . . ?
C28 N3 C31 C36 73.2(3) . . . . ?
C30 N3 C31 C36 -108.2(3) . . . . ?
C28 N3 C31 C32 -109.6(3) . . . . ?
C30 N3 C31 C32 69.0(3) . . . . ?
C36 C31 C32 C33 -1.8(4) . . . . ?
N3 C31 C32 C33 -178.9(2) . . . . ?
C36 C31 C32 C37 177.1(2) . . . . ?
N3 C31 C32 C37 0.0(4) . . . . ?
C31 C32 C33 C34 -1.0(4) . . . . ?
C37 C32 C33 C34 -179.9(3) . . . . ?
C32 C33 C34 C35 2.0(4) . . . . ?
C33 C34 C35 C36 -0.3(4) . . . . ?
C34 C35 C36 C31 -2.3(3) . . . . ?
C34 C35 C36 C40 172.5(2) . . . . ?
C32 C31 C36 C35 3.4(3) . . . . ?
N3 C31 C36 C35 -179.55(19) . . . . ?
C32 C31 C36 C40 -171.4(2) . . . . ?
N3 C31 C36 C40 5.7(3) . . . . ?
C33 C32 C37 C38 -42.9(4) . . . . ?
C31 C32 C37 C38 138.3(3) . . . . ?
C33 C32 C37 C39 80.3(3) . . . . ?
C31 C32 C37 C39 -98.5(3) . . . . ?
C35 C36 C40 C41 36.2(3) . . . . ?
C31 C36 C40 C41 -149.3(2) . . . . ?
C35 C36 C40 C42 -87.7(3) . . . . ?
C31 C36 C40 C42 86.9(3) . . . . ?
C28 N4 C43 C44 73.6(3) . . . . ?
C29 N4 C43 C44 -102.1(3) . . . . ?
C28 N4 C43 C48 -111.4(3) . . . . ?
C29 N4 C43 C48 72.9(3) . . . . ?
C48 C43 C44 C45 2.9(4) . . . . ?
N4 C43 C44 C45 177.6(2) . . . . ?
C48 C43 C44 C49 -171.4(2) . . . . ?
N4 C43 C44 C49 3.4(3) . . . . ?
C43 C44 C45 C46 -1.4(4) . . . . ?
C49 C44 C45 C46 172.9(3) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
C45 C46 C47 C48 0.3(5) . . . . ?
C46 C47 C48 C43 1.0(4) . . . . ?
C46 C47 C48 C52 -174.9(3) . . . . ?
C44 C43 C48 C47 -2.7(4) . . . . ?
N4 C43 C48 C47 -177.4(2) . . . . ?
C44 C43 C48 C52 173.0(2) . . . . ?
N4 C43 C48 C52 -1.7(3) . . . . ?
C43 C44 C49 C50 -139.6(3) . . . . ?
C45 C44 C49 C50 46.4(3) . . . . ?
C43 C44 C49 C51 97.0(3) . . . . ?
C45 C44 C49 C51 -77.1(4) . . . . ?
C47 C48 C52 C53 -43.8(4) . . . . ?
C43 C48 C52 C53 140.7(3) . . . . ?
C47 C48 C52 C54 78.0(4) . . . . ?
C43 C48 C52 C54 -97.6(3) . . . . ?
