#------------------------------------------------------------------------------
#$Date: 2022-09-08 00:04:13 +0200 (Thu 08 de Sep de 2022) $
#$Revision: 277716 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/06/7130694.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_7130694
loop_
_publ_author_name
'Abe, Tsukasa'
'Horiuchi, Shinnosuke'
'Hiraoka, Shuichi'
_publ_section_title
;
 Kinetically controlled narcissistic self-sorting of Pd(ii)-linked
 self-assemblies from structurally similar tritopic ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04496J
_journal_year                    2022
_chemical_formula_sum            'C60 H78 F41 N12 P7 Pd3'
_chemical_formula_weight         2282.33
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-22 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.6805(5)
_cell_length_b                   16.6805(5)
_cell_length_c                   24.1520(13)
_cell_measurement_reflns_used    4206
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.2650
_cell_measurement_theta_min      3.5480
_cell_volume                     5819.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.7.3, CCDC, 2008'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.1685
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13799
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.936
_diffrn_reflns_theta_min         3.059
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65063
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3643
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0830
_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)+(0.1826P)²+3.6478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2556
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                2815
_reflns_number_total             3643
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04496j2.cif
_cod_data_source_block           exp_6_auto_sq
_cod_original_cell_volume        5819.7(5)
_cod_database_code               7130694
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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 0.61616(8) 0.93910(9) 0.250000 0.0564(5) Uani 1 2 d DS T P . .
N1A N 0.6657(6) 0.8862(6) 0.3087(4) 0.049(2) Uani 1 1 d D . . . .
C2A C 0.7575(7) 0.9329(7) 0.3194(5) 0.047(3) Uani 1 1 d . . . . .
H2A H 0.794398 0.991906 0.302780 0.057 Uiso 1 1 calc R U . . .
C3A C 0.7995(8) 0.8992(8) 0.3528(5) 0.049(3) Uani 1 1 d . . . . .
C4A C 0.7460(10) 0.8152(9) 0.3792(6) 0.062(3) Uani 1 1 d . . . . .
H4A H 0.773306 0.792325 0.404608 0.074 Uiso 1 1 calc R U . . .
C5A C 0.6513(10) 0.7647(10) 0.3680(7) 0.068(4) Uani 1 1 d . . . . .
H5A H 0.613650 0.704708 0.383254 0.081 Uiso 1 1 calc R U . . .
C6A C 0.6125(9) 0.8057(9) 0.3327(8) 0.069(4) Uani 1 1 d . . . . .
H6A H 0.547531 0.774448 0.326645 0.083 Uiso 1 1 calc R U . . .
C7A C 0.9035(8) 0.9515(8) 0.3585(5) 0.042(2) Uani 1 1 d . . . . .
C8A C 0.9518(9) 0.9049(9) 0.3584(5) 0.050(3) Uani 1 1 d . . . . .
H8A H 0.918792 0.839118 0.358204 0.060 Uiso 1 1 calc R U . . .
N1B N 0.5690(12) 0.9966(13) 0.3060(7) 0.075(4) Uani 0.5 1 d D U P A -1
C1BA C 0.6386(17) 1.064(2) 0.3458(13) 0.065(5) Uani 0.5 1 d D U P A -1
H1BA H 0.695850 1.105652 0.325947 0.078 Uiso 0.5 1 calc R U P A -1
H1BB H 0.613964 1.100501 0.363105 0.078 Uiso 0.5 1 calc R U P A -1
H1BC H 0.651591 1.030587 0.374457 0.078 Uiso 0.5 1 calc R U P A -1
C1BB C 0.4806(19) 0.931(2) 0.3315(16) 0.080(6) Uani 0.5 1 d D U P A -1
H1BD H 0.487521 0.884398 0.352237 0.096 Uiso 0.5 1 calc R U P A -1
H1BE H 0.461204 0.964213 0.356657 0.096 Uiso 0.5 1 calc R U P A -1
H1BF H 0.433739 0.900546 0.302516 0.096 Uiso 0.5 1 calc R U P A -1
C2BA C 0.560(2) 1.0674(16) 0.2745(8) 0.083(4) Uani 0.5 1 d D U P A -1
H2BA H 0.524228 1.088876 0.296404 0.100 Uiso 0.5 1 calc R U P A -1
H2BB H 0.622267 1.121240 0.267468 0.100 Uiso 0.5 1 calc R U P A -1
C3BA C 0.5140(18) 1.029(2) 0.2227(7) 0.087(4) Uani 0.5 1 d D U P A -1
H3BA H 0.510173 1.078063 0.201387 0.105 Uiso 0.5 1 calc R U P A -1
H3BB H 0.450092 0.978784 0.230027 0.105 Uiso 0.5 1 calc R U P A -1
N4B N 0.5682(15) 0.9899(15) 0.1866(8) 0.090(5) Uani 0.5 1 d D U P A -1
C4BA C 0.503(2) 0.9047(19) 0.1449(11) 0.098(7) Uani 0.5 1 d D U P A -1
H4BA H 0.541904 0.885421 0.124822 0.118 Uiso 0.5 1 calc R U P A -1
H4BB H 0.456409 0.852468 0.166413 0.118 Uiso 0.5 1 calc R U P A -1
H4BC H 0.472746 0.925211 0.118393 0.118 Uiso 0.5 1 calc R U P A -1
C4BB C 0.6650(16) 1.072(2) 0.1567(12) 0.089(8) Uani 0.5 1 d D U P A -1
H4BD H 0.693874 1.042674 0.135621 0.107 Uiso 0.5 1 calc R U P A -1
H4BE H 0.649980 1.108626 0.131631 0.107 Uiso 0.5 1 calc R U P A -1
H4BF H 0.708053 1.112154 0.185238 0.107 Uiso 0.5 1 calc R U P A -1
P1 P 0.8931(4) 1.2204(4) 0.250000 0.0747(16) Uani 1 2 d S TU P . .
F1 F 0.8894(8) 1.2145(10) 0.3174(5) 0.118(4) Uani 1 1 d . U . . .
F2 F 0.8007(9) 1.1197(8) 0.250000 0.079(3) Uani 1 2 d S TU P . .
F3 F 0.9545(11) 1.1728(11) 0.250000 0.091(4) Uani 1 2 d S TU P . .
F4 F 0.9848(12) 1.3189(11) 0.250000 0.134(6) Uani 1 2 d S TU P . .
F5 F 0.8266(10) 1.2613(9) 0.250000 0.112(5) Uani 1 2 d S TU P . .
P2 P 0.5728(14) 0.5728(14) 0.500000 0.301(11) Uani 1 2 d DS TU P . .
F7 F 0.6302(17) 0.5241(18) 0.5325(12) 0.311(11) Uani 1 1 d D U . . .
F8 F 0.5483(19) 0.6075(17) 0.5612(8) 0.311(11) Uani 1 1 d D U . . .
F9 F 0.6709(14) 0.6709(14) 0.500000 0.325(15) Uani 1 2 d DS TU P . .
F10 F 0.4801(14) 0.4801(14) 0.500000 0.310(15) Uani 1 2 d DS TU P . .
P3 P 0.333333 0.666667 0.250000 0.066(2) Uani 1 6 d S TU P . .
F11 F 0.4235(16) 0.741(2) 0.250000 0.210(13) Uani 1 2 d S TU P . .
F12 F 0.333333 0.666667 0.3114(11) 0.142(8) Uani 1 3 d S TU P . .
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
N1B Pd1 N1B 83.6(8) . 4 ?
N1B Pd1 N1A 94.4(5) . . ?
N1B Pd1 N1A 177.5(5) 4 . ?
N1B Pd1 N1A 177.5(5) . 4 ?
N1B Pd1 N1A 94.4(5) 4 4 ?
N1A Pd1 N1A 87.5(5) . 4 ?
N1B Pd1 N4B 88.8(6) . . ?
N1B Pd1 N4B 5.4(8) 4 . ?
N1A Pd1 N4B 176.8(6) . . ?
N1A Pd1 N4B 89.3(7) 4 . ?
C6A N1A C2A 119.7(11) . . ?
C6A N1A Pd1 122.2(9) . . ?
C2A N1A Pd1 118.0(8) . . ?
N1A C2A C3A 123.0(11) . . ?
N1A C2A H2A 118.5 . . ?
C3A C2A H2A 118.5 . . ?
C2A C3A C4A 119.1(12) . . ?
C2A C3A C7A 119.8(10) . . ?
C4A C3A C7A 121.0(11) . . ?
C3A C4A C5A 118.9(13) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
C4A C5A C6A 118.2(12) . . ?
C4A C5A H5A 120.9 . . ?
C6A C5A H5A 120.9 . . ?
N1A C6A C5A 120.9(12) . . ?
N1A C6A H6A 119.6 . . ?
C5A C6A H6A 119.6 . . ?
C8A C7A C8A 118.6(13) . 3_675 ?
C8A C7A C3A 120.3(11) . . ?
C8A C7A C3A 120.8(10) 3_675 . ?
C7A C8A C7A 121.4(13) . 2_765 ?
C7A C8A H8A 119.3 . . ?
C7A C8A H8A 119.3 2_765 . ?
C1BB N1B C2BA 110(2) . . ?
C1BB N1B C1BA 114(2) . . ?
C2BA N1B C1BA 95(2) . . ?
C1BB N1B Pd1 114.3(16) . . ?
C2BA N1B Pd1 104.6(10) . . ?
C1BA N1B Pd1 116.5(14) . . ?
N1B C1BA H1BA 109.5 . . ?
N1B C1BA H1BB 109.5 . . ?
H1BA C1BA H1BB 109.5 . . ?
N1B C1BA H1BC 109.5 . . ?
H1BA C1BA H1BC 109.5 . . ?
H1BB C1BA H1BC 109.5 . . ?
N1B C1BB H1BD 109.5 . . ?
N1B C1BB H1BE 109.5 . . ?
H1BD C1BB H1BE 109.5 . . ?
N1B C1BB H1BF 109.5 . . ?
H1BD C1BB H1BF 109.5 . . ?
H1BE C1BB H1BF 109.5 . . ?
C3BA C2BA N1B 110.0(14) . . ?
C3BA C2BA H2BA 109.7 . . ?
N1B C2BA H2BA 109.7 . . ?
C3BA C2BA H2BB 109.7 . . ?
N1B C2BA H2BB 109.7 . . ?
H2BA C2BA H2BB 108.2 . . ?
C2BA C3BA N4B 111.4(13) . . ?
C2BA C3BA H3BA 109.4 . . ?
N4B C3BA H3BA 109.4 . . ?
C2BA C3BA H3BB 109.4 . . ?
N4B C3BA H3BB 109.4 . . ?
H3BA C3BA H3BB 108.0 . . ?
C3BA N4B C4BA 115.2(15) . . ?
C3BA N4B C4BB 114.2(15) . . ?
C4BA N4B C4BB 113.1(14) . . ?
C3BA N4B Pd1 100.1(10) . . ?
C4BA N4B Pd1 108.6(16) . . ?
C4BB N4B Pd1 103.8(15) . . ?
N4B C4BA H4BA 109.5 . . ?
N4B C4BA H4BB 109.5 . . ?
H4BA C4BA H4BB 109.5 . . ?
N4B C4BA H4BC 109.5 . . ?
H4BA C4BA H4BC 109.5 . . ?
H4BB C4BA H4BC 109.5 . . ?
N4B C4BB H4BD 109.5 . . ?
N4B C4BB H4BE 109.5 . . ?
H4BD C4BB H4BE 109.5 . . ?
N4B C4BB H4BF 109.5 . . ?
H4BD C4BB H4BF 109.5 . . ?
H4BE C4BB H4BF 109.5 . . ?
F5 P1 F3 176.4(10) . . ?
F5 P1 F4 94.4(10) . . ?
F3 P1 F4 89.3(10) . . ?
F5 P1 F2 86.5(8) . . ?
F3 P1 F2 89.9(8) . . ?
F4 P1 F2 179.2(10) . . ?
F5 P1 F1 90.7(5) . . ?
F3 P1 F1 89.1(5) . . ?
F4 P1 F1 92.9(5) . . ?
F2 P1 F1 87.1(5) . . ?
F5 P1 F1 90.7(5) . 4 ?
F3 P1 F1 89.1(5) . 4 ?
F4 P1 F1 92.9(5) . 4 ?
F2 P1 F1 87.1(5) . 4 ?
F1 P1 F1 173.9(11) . 4 ?
F10 P2 F9 180.0(15) . . ?
F10 P2 F8 92.9(10) . 7_556 ?
F9 P2 F8 87.1(10) . 7_556 ?
F10 P2 F8 92.9(10) . . ?
F9 P2 F8 87.1(10) . . ?
F8 P2 F8 174(2) 7_556 . ?
F10 P2 F7 92.4(10) . . ?
F9 P2 F7 87.6(10) . . ?
F8 P2 F7 87.0(14) 7_556 . ?
F8 P2 F7 92.8(14) . . ?
F10 P2 F7 92.4(10) . 7_556 ?
F9 P2 F7 87.6(10) . 7_556 ?
F8 P2 F7 92.8(14) 7_556 7_556 ?
F8 P2 F7 87.0(14) . 7_556 ?
F7 P2 F7 175(2) . 7_556 ?
F11 P3 F11 120.002(6) 3_565 . ?
F11 P3 F11 120.00(2) 3_565 2_665 ?
F11 P3 F11 119.999(8) . 2_665 ?
F11 P3 F12 90.000(2) 3_565 . ?
F11 P3 F12 90.000(4) . . ?
F11 P3 F12 90.000(2) 2_665 . ?
F11 P3 F12 89.997(2) 3_565 4 ?
F11 P3 F12 90.000(4) . 4 ?
F11 P3 F12 90.003(2) 2_665 4 ?
F12 P3 F12 180.0 . 4 ?
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 N1B 2.030(17) . ?
Pd1 N1B 2.030(17) 4 ?
Pd1 N1A 2.049(10) . ?
Pd1 N1A 2.049(10) 4 ?
Pd1 N4B 2.09(2) . ?
N1A C6A 1.318(17) . ?
N1A C2A 1.351(14) . ?
C2A C3A 1.361(17) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.385(17) . ?
C3A C7A 1.509(16) . ?
C4A C5A 1.40(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.43(2) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.371(17) . ?
C7A C8A 1.397(16) 3_675 ?
C8A H8A 0.9500 . ?
N1B C1BB 1.46(2) . ?
N1B C2BA 1.474(13) . ?
N1B C1BA 1.49(2) . ?
C1BA H1BA 0.9800 . ?
C1BA H1BB 0.9800 . ?
C1BA H1BC 0.9800 . ?
C1BB H1BD 0.9800 . ?
C1BB H1BE 0.9800 . ?
C1BB H1BF 0.9800 . ?
C2BA C3BA 1.44(2) . ?
C2BA H2BA 0.9900 . ?
C2BA H2BB 0.9900 . ?
C3BA N4B 1.61(3) . ?
C3BA H3BA 0.9900 . ?
C3BA H3BB 0.9900 . ?
N4B C4BA 1.63(2) . ?
N4B C4BB 1.67(2) . ?
C4BA H4BA 0.9800 . ?
C4BA H4BB 0.9800 . ?
C4BA H4BC 0.9800 . ?
C4BB H4BD 0.9800 . ?
C4BB H4BE 0.9800 . ?
C4BB H4BF 0.9800 . ?
P1 F5 1.566(14) . ?
P1 F3 1.580(12) . ?
P1 F4 1.589(16) . ?
P1 F2 1.615(13) . ?
P1 F1 1.631(13) . ?
P1 F1 1.631(13) 4 ?
P2 F10 1.55(2) . ?
P2 F9 1.64(2) . ?
P2 F8 1.71(2) 7_556 ?
P2 F8 1.71(2) . ?
P2 F7 1.72(2) . ?
P2 F7 1.72(2) 7_556 ?
P3 F11 1.39(2) 3_565 ?
P3 F11 1.39(2) . ?
P3 F11 1.39(2) 2_665 ?
P3 F12 1.48(3) . ?
P3 F12 1.48(3) 4 ?
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
C6A N1A C2A C3A 2.4(19) . . . . ?
Pd1 N1A C2A C3A -172.5(9) . . . . ?
N1A C2A C3A C4A -2.9(19) . . . . ?
N1A C2A C3A C7A 174.4(11) . . . . ?
C2A C3A C4A C5A 4(2) . . . . ?
C7A C3A C4A C5A -173.1(12) . . . . ?
C3A C4A C5A C6A -5(2) . . . . ?
C2A N1A C6A C5A -3(2) . . . . ?
Pd1 N1A C6A C5A 171.5(12) . . . . ?
C4A C5A C6A N1A 4(3) . . . . ?
C2A C3A C7A C8A -137.4(12) . . . . ?
C4A C3A C7A C8A 39.8(19) . . . . ?
C2A C3A C7A C8A 36.1(17) . . . 3_675 ?
C4A C3A C7A C8A -146.8(12) . . . 3_675 ?
C8A C7A C8A C7A 0(2) 3_675 . . 2_765 ?
C3A C7A C8A C7A 174.1(8) . . . 2_765 ?
C1BB N1B C2BA C3BA -77(2) . . . . ?
C1BA N1B C2BA C3BA 165(2) . . . . ?
Pd1 N1B C2BA C3BA 47(2) . . . . ?
N1B C2BA C3BA N4B -57(2) . . . . ?
C2BA C3BA N4B C4BA 151(2) . . . . ?
C2BA C3BA N4B C4BB -75(2) . . . . ?
C2BA C3BA N4B Pd1 35.1(19) . . . . ?
