#------------------------------------------------------------------------------
#$Date: 2025-05-14 13:17:04 +0300 (Wed, 14 May 2025) $
#$Revision: 299663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/76/1567672.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_1567672
loop_
_publ_author_name
'Zhou, Tongliang'
'Gao, Pengcheng'
'Bisz, Elwira'
'Dziuk, Błażej'
'Lalancette, Roger'
'Szostak, Roman'
'Szostak, Michal'
_publ_section_title
;
 Well-defined, air- and moisture-stable
 palladium--imidazo[1,5-a]pyridin-3-ylidene complexes: a versatile
 catalyst platform for cross-coupling reactions by L-shaped NHC ligands
;
_journal_issue                   21
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              6581
_journal_page_last               6589
_journal_paper_doi               10.1039/D2CY01136K
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C37 H40 Cl N2 Pd'
_chemical_formula_weight         654.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-05-23 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.10(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.260(8)
_cell_length_b                   14.479(6)
_cell_length_c                   22.541(8)
_cell_measurement_reflns_used    30836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      2.276
_cell_volume                     6980(5)
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       ω--scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2734
_diffrn_reflns_av_unetI/netI     0.7438
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30836
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.276
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         13715
_refine_ls_number_restraints     1050
_refine_ls_restrained_S_all      0.810
_refine_ls_R_factor_all          0.4374
_refine_ls_R_factor_gt           0.1364
_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)+(0.0978P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2642
_refine_ls_wR_factor_ref         0.3906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2194
_reflns_number_total             13715
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cy01136k2.cif
_cod_data_source_block           B4_a
_cod_depositor_comments
;
Adding full bibliography for 1567672--1567675.cif.

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C74 H80 Cl2 N4 Pd2'
_cod_original_formula_weight         1309.12
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               1567672
_shelx_shelxl_version_number     2014/7
_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.
;
_exptl_absorpt_special_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1A C 1.0304(10) 0.7156(16) 0.7607(10) 0.047(7) Uani 1 1 d . U . . .
C1B C 0.6439(10) 0.7780(16) 0.4125(11) 0.048(7) Uani 1 1 d . U . . .
C2A C 1.0380(9) 0.6256(15) 0.8480(10) 0.046(4) Uani 1 1 d . U . . .
H2A H 1.0262 0.5882 0.8764 0.055 Uiso 1 1 calc R U . . .
C2B C 0.5652(10) 0.8760(16) 0.3573(10) 0.053(4) Uani 1 1 d . U . . .
H2B H 0.5339 0.9206 0.3495 0.064 Uiso 1 1 calc R U . . .
C3A C 1.0951(10) 0.6638(16) 0.8536(10) 0.045(3) Uani 1 1 d . U . . .
C3B C 0.5900(11) 0.8337(17) 0.3157(11) 0.054(3) Uani 1 1 d . U . . .
C4A C 1.1530(9) 0.6627(15) 0.9008(10) 0.046(3) Uani 1 1 d . U . . .
H4A H 1.1563 0.6330 0.9382 0.056 Uiso 1 1 calc R U . . .
C4B C 0.5759(10) 0.8364(15) 0.2502(10) 0.054(3) Uani 1 1 d . U . . .
H4B H 0.5409 0.8675 0.2265 0.065 Uiso 1 1 calc R U . . .
C5A C 1.2031(10) 0.7056(15) 0.8902(10) 0.048(3) Uani 1 1 d . U . . .
H5A H 1.2416 0.7049 0.9200 0.058 Uiso 1 1 calc R U . . .
C5B C 0.6130(10) 0.7947(16) 0.2250(10) 0.054(3) Uani 1 1 d . U . . .
H5B H 0.6062 0.8014 0.1826 0.064 Uiso 1 1 calc R U . . .
C6A C 1.1962(10) 0.7502(15) 0.8350(10) 0.049(3) Uani 1 1 d . U . . .
H6A H 1.2316 0.7787 0.8291 0.059 Uiso 1 1 calc R U . . .
C6B C 0.6638(10) 0.7391(16) 0.2570(10) 0.053(3) Uani 1 1 d . U . . .
H6B H 0.6864 0.7087 0.2339 0.064 Uiso 1 1 calc R U . . .
C7A C 1.1417(11) 0.7569(16) 0.7872(11) 0.049(3) Uani 1 1 d . U . . .
C7B C 0.6831(11) 0.7261(17) 0.3234(11) 0.053(3) Uani 1 1 d . U . . .
C8A C 1.1411(9) 0.7949(17) 0.7264(10) 0.050(3) Uani 1 1 d . U . . .
C8B C 0.7412(11) 0.6875(19) 0.3580(10) 0.054(3) Uani 1 1 d . U . . .
C9A C 1.1334(10) 0.7411(18) 0.6745(11) 0.051(3) Uani 1 1 d . U . . .
C9B C 0.7439(11) 0.5936(19) 0.3533(11) 0.057(3) Uani 1 1 d . U . . .
C10A C 1.1312(9) 0.7718(17) 0.6175(11) 0.053(3) Uani 1 1 d . U . . .
H10A H 1.1203 0.7327 0.5834 0.064 Uiso 1 1 calc R U . . .
C10B C 0.8054(10) 0.5602(18) 0.3897(10) 0.058(3) Uani 1 1 d . U . . .
H10B H 0.8128 0.4970 0.3899 0.069 Uiso 1 1 calc R U . . .
C11A C 1.1460(10) 0.8643(18) 0.6113(11) 0.054(3) Uani 1 1 d . U . . .
C11B C 0.8516(11) 0.6142(19) 0.4227(11) 0.057(3) Uani 1 1 d . U . . .
C12A C 1.1541(9) 0.9206(17) 0.6635(10) 0.053(3) Uani 1 1 d . U . . .
H12A H 1.1611 0.9832 0.6588 0.063 Uiso 1 1 calc R U . . .
C12B C 0.8412(10) 0.7063(18) 0.4207(10) 0.057(3) Uani 1 1 d . U . . .
H12B H 0.8740 0.7434 0.4425 0.069 Uiso 1 1 calc R U . . .
C13A C 1.1527(10) 0.8912(17) 0.7206(11) 0.052(3) Uani 1 1 d . U . . .
C13B C 0.7871(11) 0.7502(19) 0.3900(11) 0.056(3) Uani 1 1 d . U . . .
C14A C 1.1260(9) 0.6378(15) 0.6838(10) 0.054(4) Uani 1 1 d . U . . .
H14A H 1.1070 0.6092 0.6447 0.081 Uiso 1 1 calc R U . . .
H14B H 1.1000 0.6285 0.7109 0.081 Uiso 1 1 calc R U . . .
H14C H 1.1663 0.6108 0.7017 0.081 Uiso 1 1 calc R U . . .
C14B C 0.6949(10) 0.5294(16) 0.3202(10) 0.063(4) Uani 1 1 d . U . . .
H14D H 0.6558 0.5518 0.2987 0.076 Uiso 1 1 calc R U . . .
H14E H 0.7031 0.4664 0.3207 0.076 Uiso 1 1 calc R U . . .
C15A C 1.1536(10) 0.8996(16) 0.5500(10) 0.062(4) Uani 1 1 d . U . . .
H15A H 1.1523 0.8485 0.5226 0.092 Uiso 1 1 calc R U . . .
H15B H 1.1930 0.9309 0.5570 0.092 Uiso 1 1 calc R U . . .
H15C H 1.1203 0.9417 0.5318 0.092 Uiso 1 1 calc R U . . .
C15B C 0.9184(9) 0.5689(16) 0.4573(10) 0.065(4) Uani 1 1 d . U . . .
H15D H 0.9417 0.6109 0.4881 0.097 Uiso 1 1 calc R U . . .
H15E H 0.9413 0.5569 0.4277 0.097 Uiso 1 1 calc R U . . .
H15F H 0.9120 0.5121 0.4766 0.097 Uiso 1 1 calc R U . . .
C16A C 1.1682(9) 0.9564(15) 0.7733(9) 0.053(4) Uani 1 1 d . U . . .
H16A H 1.2092 0.9428 0.7995 0.079 Uiso 1 1 calc R U . . .
H16B H 1.1382 0.9502 0.7965 0.079 Uiso 1 1 calc R U . . .
H16C H 1.1673 1.0185 0.7581 0.079 Uiso 1 1 calc R U . . .
C16B C 0.7818(10) 0.8491(15) 0.3902(10) 0.059(4) Uani 1 1 d . U . . .
H16D H 0.7470 0.8682 0.3567 0.089 Uiso 1 1 calc R U . . .
H16E H 0.8195 0.8764 0.3855 0.089 Uiso 1 1 calc R U . . .
H16F H 0.7753 0.8689 0.4286 0.089 Uiso 1 1 calc R U . . .
C17A C 0.9362(13) 0.613(2) 0.7615(12) 0.075(3) Uani 1 1 d . U . . .
C17B C 0.5802(11) 0.8624(19) 0.4711(12) 0.065(3) Uani 1 1 d . U . . .
C18A C 0.9400(13) 0.531(2) 0.7364(12) 0.076(3) Uani 1 1 d . U . . .
C18B C 0.5319(11) 0.8098(19) 0.4871(11) 0.066(3) Uani 1 1 d . U . . .
C19A C 0.8789(12) 0.4872(19) 0.7144(11) 0.077(3) Uani 1 1 d . U . . .
H19A H 0.8756 0.4254 0.7027 0.092 Uiso 1 1 calc R U . . .
C19B C 0.5171(11) 0.8488(17) 0.5389(11) 0.064(3) Uani 1 1 d . U . . .
H19B H 0.4850 0.8218 0.5520 0.077 Uiso 1 1 calc R U . . .
C20A C 0.8276(12) 0.537(2) 0.7113(11) 0.077(3) Uani 1 1 d . U . . .
H20A H 0.7891 0.5105 0.6924 0.093 Uiso 1 1 calc R U . . .
C20B C 0.5459(11) 0.9211(18) 0.5699(11) 0.065(3) Uani 1 1 d . U . . .
H20B H 0.5324 0.9408 0.6033 0.078 Uiso 1 1 calc R U . . .
C21A C 0.8275(12) 0.624(2) 0.7335(11) 0.077(3) Uani 1 1 d . U . . .
H21A H 0.7902 0.6550 0.7310 0.093 Uiso 1 1 calc R U . . .
C21B C 0.5926(10) 0.9686(17) 0.5579(11) 0.065(3) Uani 1 1 d . U . . .
H21B H 0.6109 1.0201 0.5804 0.078 Uiso 1 1 calc R U . . .
C22A C 0.8842(13) 0.666(2) 0.7599(12) 0.077(3) Uani 1 1 d . U . . .
C22B C 0.6125(11) 0.9307(19) 0.5047(11) 0.066(3) Uani 1 1 d . U . . .
C23A C 0.9981(12) 0.4717(19) 0.7381(12) 0.076(3) Uani 1 1 d . U . . .
H23A H 1.0356 0.5088 0.7558 0.091 Uiso 1 1 calc R U . . .
C23B C 0.4942(11) 0.7337(18) 0.4441(11) 0.069(3) Uani 1 1 d . U . . .
H23B H 0.5201 0.7117 0.4183 0.082 Uiso 1 1 calc R U . . .
C24A C 1.0004(11) 0.3864(18) 0.7779(11) 0.083(5) Uani 1 1 d . U . . .
H24A H 0.9590 0.3616 0.7708 0.125 Uiso 1 1 calc R U . . .
H24B H 1.0166 0.4027 0.8206 0.125 Uiso 1 1 calc R U . . .
H24C H 1.0271 0.3409 0.7673 0.125 Uiso 1 1 calc R U . . .
C24B C 0.4324(10) 0.7661(17) 0.4009(11) 0.080(5) Uani 1 1 d . U . . .
H24D H 0.4402 0.8129 0.3738 0.119 Uiso 1 1 calc R U . . .
H24E H 0.4065 0.7909 0.4247 0.119 Uiso 1 1 calc R U . . .
H24F H 0.4115 0.7147 0.3768 0.119 Uiso 1 1 calc R U . . .
C25A C 0.9983(11) 0.4438(17) 0.6778(11) 0.080(5) Uani 1 1 d . U . . .
H25A H 0.9650 0.4005 0.6621 0.120 Uiso 1 1 calc R U . . .
H25B H 1.0376 0.4153 0.6792 0.120 Uiso 1 1 calc R U . . .
H25C H 0.9923 0.4968 0.6512 0.120 Uiso 1 1 calc R U . . .
C25B C 0.4909(10) 0.6535(17) 0.4903(11) 0.077(5) Uani 1 1 d . U . . .
H25D H 0.4648 0.6721 0.5157 0.115 Uiso 1 1 calc R U . . .
H25E H 0.5322 0.6403 0.5160 0.115 Uiso 1 1 calc R U . . .
H25F H 0.4737 0.5992 0.4674 0.115 Uiso 1 1 calc R U . . .
C26A C 0.8831(12) 0.762(2) 0.7938(12) 0.079(3) Uani 1 1 d . U . . .
H26A H 0.9266 0.7822 0.8086 0.095 Uiso 1 1 calc R U . . .
C26B C 0.6638(11) 0.9885(18) 0.4899(11) 0.069(3) Uani 1 1 d . U . . .
H26B H 0.6834 0.9455 0.4672 0.083 Uiso 1 1 calc R U . . .
C27A C 0.8603(11) 0.7458(18) 0.8519(11) 0.083(5) Uani 1 1 d . U . . .
H27A H 0.8196 0.7176 0.8400 0.125 Uiso 1 1 calc R U . . .
H27B H 0.8579 0.8040 0.8715 0.125 Uiso 1 1 calc R U . . .
H27C H 0.8891 0.7060 0.8801 0.125 Uiso 1 1 calc R U . . .
C27B C 0.7211(10) 1.0157(17) 0.5504(11) 0.077(5) Uani 1 1 d . U . . .
H27D H 0.7597 1.0169 0.5393 0.115 Uiso 1 1 calc R U . . .
H27E H 0.7238 0.9707 0.5823 0.115 Uiso 1 1 calc R U . . .
H27F H 0.7134 1.0755 0.5651 0.115 Uiso 1 1 calc R U . . .
C28A C 0.8479(11) 0.8378(17) 0.7544(11) 0.088(5) Uani 1 1 d . U . . .
H28A H 0.8561 0.8364 0.7148 0.132 Uiso 1 1 calc R U . . .
H28B H 0.8610 0.8961 0.7740 0.132 Uiso 1 1 calc R U . . .
H28C H 0.8039 0.8298 0.7492 0.132 Uiso 1 1 calc R U . . .
C28B C 0.6412(10) 1.0619(17) 0.4459(11) 0.076(5) Uani 1 1 d . U . . .
H28D H 0.6750 1.0847 0.4312 0.114 Uiso 1 1 calc R U . . .
H28E H 0.6251 1.1111 0.4656 0.114 Uiso 1 1 calc R U . . .
H28F H 0.6086 1.0387 0.4118 0.114 Uiso 1 1 calc R U . . .
C29A C 0.9559(11) 0.7219(19) 0.6152(10) 0.082(4) Uani 1 1 d . U . . .
H29A H 0.9834 0.6731 0.6090 0.098 Uiso 1 1 calc R U . . .
H29B H 0.9128 0.7022 0.6073 0.098 Uiso 1 1 calc R U . . .
C29B C 0.7500(10) 0.7667(18) 0.5387(11) 0.076(4) Uani 1 1 d . U . . .
H29C H 0.7732 0.8108 0.5213 0.091 Uiso 1 1 calc R U . . .
H29D H 0.7360 0.7914 0.5727 0.091 Uiso 1 1 calc R U . . .
C30A C 0.9656(12) 0.810(2) 0.5923(12) 0.083(4) Uani 1 1 d . U . . .
C30B C 0.7737(12) 0.669(2) 0.5454(11) 0.076(4) Uani 1 1 d . U . . .
C31A C 0.9413(13) 0.884(2) 0.6124(12) 0.084(4) Uani 1 1 d . U . . .
H31A H 0.8967 0.8706 0.6058 0.101 Uiso 1 1 calc R U . . .
C31B C 0.7399(11) 0.601(2) 0.5564(12) 0.076(4) Uani 1 1 d . U . . .
H31B H 0.7251 0.6165 0.5923 0.091 Uiso 1 1 calc R U . . .
C32A C 0.9469(14) 0.983(2) 0.6071(13) 0.085(4) Uani 1 1 d . U . . .
C32B C 0.7524(13) 0.505(2) 0.5559(12) 0.078(3) Uani 1 1 d . U . . .
C33A C 0.9926(13) 1.001(2) 0.5836(12) 0.087(4) Uani 1 1 d . U . . .
H33A H 1.0153 0.9531 0.5724 0.104 Uiso 1 1 calc R U . . .
C33B C 0.7109(12) 0.445(2) 0.5705(11) 0.079(4) Uani 1 1 d . U . . .
H33B H 0.6746 0.4660 0.5787 0.095 Uiso 1 1 calc R U . . .
C34A C 1.0073(12) 1.095(2) 0.5754(12) 0.089(4) Uani 1 1 d . U . . .
H34A H 1.0386 1.1102 0.5571 0.107 Uiso 1 1 calc R U . . .
C34B C 0.7264(12) 0.343(2) 0.5726(11) 0.081(4) Uani 1 1 d . U . . .
H34B H 0.6980 0.3024 0.5821 0.097 Uiso 1 1 calc R U . . .
C35A C 0.9741(12) 1.163(2) 0.5953(12) 0.090(4) Uani 1 1 d . U . . .
H35A H 0.9847 1.2235 0.5897 0.108 Uiso 1 1 calc R U . . .
C35B C 0.7758(12) 0.308(2) 0.5623(11) 0.081(4) Uani 1 1 d . U . . .
H35B H 0.7844 0.2455 0.5638 0.097 Uiso 1 1 calc R U . . .
C36A C 0.9250(12) 1.148(2) 0.6236(12) 0.090(4) Uani 1 1 d . U . . .
H36A H 0.9035 1.1936 0.6386 0.108 Uiso 1 1 calc R U . . .
C36B C 0.8148(12) 0.375(2) 0.5488(11) 0.081(4) Uani 1 1 d . U . . .
H36B H 0.8522 0.3550 0.5422 0.097 Uiso 1 1 calc R U . . .
C37B C 0.8025(12) 0.467(2) 0.5444(11) 0.079(4) Uani 1 1 d . U . . .
H37B H 0.8305 0.5062 0.5328 0.095 Uiso 1 1 calc R U . . .
C38A C 0.9152(12) 1.053(2) 0.6245(13) 0.088(4) Uani 1 1 d . U . . .
H38A H 0.9164 1.0390 0.6669 0.105 Uiso 1 1 calc R U . . .
H38B H 0.8721 1.0440 0.6006 0.105 Uiso 1 1 calc R U . . .
N1A N 1.0015(7) 0.6546(11) 0.7910(7) 0.034(5) Uani 1 1 d . U . . .
N1B N 0.5967(8) 0.8385(12) 0.4137(8) 0.044(5) Uani 1 1 d . U . . .
N2A N 1.0912(8) 0.7181(13) 0.7998(8) 0.054(6) Uani 1 1 d . . . . .
N2B N 0.6419(9) 0.7728(14) 0.3485(8) 0.061(6) Uani 1 1 d . . . . .
Cl1A Cl 1.0043(3) 0.9273(5) 0.7692(3) 0.062(2) Uani 1 1 d . . . . .
Cl1B Cl 0.6152(3) 0.5641(5) 0.4341(3) 0.073(2) Uani 1 1 d . . . . .
Pd1A Pd 0.99120(8) 0.80638(14) 0.69448(8) 0.0496(7) Uani 1 1 d . . . . .
Pd1B Pd 0.68766(8) 0.68250(14) 0.47687(8) 0.0472(6) Uani 1 1 d . . . . .
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'
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
N1A C1A N2A 102.1(18) . . ?
N1A C1A Pd1A 128.5(16) . . ?
N2A C1A Pd1A 126.9(17) . . ?
N1B C1B N2B 104.2(19) . . ?
N1B C1B Pd1B 129.2(17) . . ?
N2B C1B Pd1B 123.7(16) . . ?
C3A C2A N1A 105(2) . . ?
C3A C2A H2A 127.5 . . ?
N1A C2A H2A 127.5 . . ?
C3B C2B N1B 105(2) . . ?
C3B C2B H2B 127.5 . . ?
N1B C2B H2B 127.5 . . ?
C2A C3A C4A 134(2) . . ?
C2A C3A N2A 108(2) . . ?
C4A C3A N2A 118(2) . . ?
C2B C3B C4B 134(2) . . ?
C2B C3B N2B 110(2) . . ?
C4B C3B N2B 117(2) . . ?
C5A C4A C3A 119(2) . . ?
C5A C4A H4A 120.6 . . ?
C3A C4A H4A 120.6 . . ?
C5B C4B C3B 118(2) . . ?
C5B C4B H4B 121.1 . . ?
C3B C4B H4B 121.1 . . ?
C4A C5A C6A 119(2) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
C4B C5B C6B 124(2) . . ?
C4B C5B H5B 117.8 . . ?
C6B C5B H5B 117.8 . . ?
C5A C6A C7A 126(2) . . ?
C5A C6A H6A 116.9 . . ?
C7A C6A H6A 116.9 . . ?
C5B C6B C7B 125(2) . . ?
C5B C6B H6B 117.6 . . ?
C7B C6B H6B 117.6 . . ?
N2A C7A C6A 114(2) . . ?
N2A C7A C8A 124(2) . . ?
C6A C7A C8A 122(2) . . ?
N2B C7B C8B 125(2) . . ?
N2B C7B C6B 109(2) . . ?
C8B C7B C6B 126(2) . . ?
C9A C8A C13A 117(2) . . ?
C9A C8A C7A 123(2) . . ?
C13A C8A C7A 120(2) . . ?
C9B C8B C13B 130(2) . . ?
C9B C8B C7B 114(2) . . ?
C13B C8B C7B 117(3) . . ?
C10A C9A C8A 126(3) . . ?
C10A C9A C14A 119(2) . . ?
C8A C9A C14A 115(2) . . ?
C8B C9B C14B 129(2) . . ?
C8B C9B C10B 110(2) . . ?
C14B C9B C10B 121(2) . . ?
C9A C10A C11A 118(2) . . ?
C9A C10A H10A 121.2 . . ?
C11A C10A H10A 121.2 . . ?
C11B C10B C9B 125(3) . . ?
C11B C10B H10B 117.6 . . ?
C9B C10B H10B 117.6 . . ?
C10A C11A C12A 117(2) . . ?
C10A C11A C15A 120(2) . . ?
C12A C11A C15A 123(2) . . ?
C10B C11B C12B 117(2) . . ?
C10B C11B C15B 120(2) . . ?
C12B C11B C15B 123(2) . . ?
C13A C12A C11A 125(3) . . ?
C13A C12A H12A 117.3 . . ?
C11A C12A H12A 117.3 . . ?
C11B C12B C13B 126(3) . . ?
C11B C12B H12B 116.8 . . ?
C13B C12B H12B 116.8 . . ?
C12A C13A C8A 116(2) . . ?
C12A C13A C16A 120(2) . . ?
C8A C13A C16A 124(2) . . ?
C12B C13B C8B 112(3) . . ?
C12B C13B C16B 122(3) . . ?
C8B C13B C16B 127(2) . . ?
C9A C14A H14A 109.5 . . ?
C9A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C9A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C9B C14B H14D 120.0 . . ?
C9B C14B H14E 120.0 . . ?
H14D C14B H14E 120.0 . . ?
C11A C15A H15A 109.5 . . ?
C11A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C11A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C11B C15B H15D 109.5 . . ?
C11B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C11B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18A C17A C22A 130(3) . . ?
C18A C17A N1A 112(3) . . ?
C22A C17A N1A 118(3) . . ?
C22B C17B C18B 125(3) . . ?
C22B C17B N1B 116(2) . . ?
C18B C17B N1B 118(2) . . ?
C17A C18A C19A 112(3) . . ?
C17A C18A C23A 130(3) . . ?
C19A C18A C23A 118(3) . . ?
C19B C18B C17B 111(2) . . ?
C19B C18B C23B 126(2) . . ?
C17B C18B C23B 122(2) . . ?
C20A C19A C18A 119(3) . . ?
C20A C19A H19A 120.5 . . ?
C18A C19A H19A 120.5 . . ?
C20B C19B C18B 124(3) . . ?
C20B C19B H19B 117.9 . . ?
C18B C19B H19B 117.9 . . ?
C19A C20A C21A 125(3) . . ?
C19A C20A H20A 117.5 . . ?
C21A C20A H20A 117.5 . . ?
C19B C20B C21B 126(3) . . ?
C19B C20B H20B 116.8 . . ?
C21B C20B H20B 116.8 . . ?
C20A C21A C22A 118(3) . . ?
C20A C21A H21A 120.9 . . ?
C22A C21A H21A 120.9 . . ?
C20B C21B C22B 113(2) . . ?
C20B C21B H21B 123.4 . . ?
C22B C21B H21B 123.4 . . ?
C21A C22A C17A 115(3) . . ?
C21A C22A C26A 117(3) . . ?
C17A C22A C26A 127(3) . . ?
C17B C22B C21B 120(2) . . ?
C17B C22B C26B 127(2) . . ?
C21B C22B C26B 112(2) . . ?
C25A C23A C24A 109(2) . . ?
C25A C23A C18A 111(2) . . ?
C24A C23A C18A 111(2) . . ?
C25A C23A H23A 108.6 . . ?
C24A C23A H23A 108.6 . . ?
C18A C23A H23A 108.6 . . ?
C24B C23B C18B 115(2) . . ?
C24B C23B C25B 117(2) . . ?
C18B C23B C25B 103(2) . . ?
C24B C23B H23B 107.2 . . ?
C18B C23B H23B 107.2 . . ?
C25B C23B H23B 107.2 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C28A C26A C27A 112(2) . . ?
C28A C26A C22A 116(2) . . ?
C27A C26A C22A 109(2) . . ?
C28A C26A H26A 106.5 . . ?
C27A C26A H26A 106.5 . . ?
C22A C26A H26A 106.5 . . ?
C28B C26B C22B 114(2) . . ?
C28B C26B C27B 116(2) . . ?
C22B C26B C27B 114(2) . . ?
C28B C26B H26B 103.4 . . ?
C22B C26B H26B 103.4 . . ?
C27B C26B H26B 103.4 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30A C29A Pd1A 74.3(16) . . ?
C30A C29A H29A 116.1 . . ?
Pd1A C29A H29A 116.1 . . ?
C30A C29A H29B 116.1 . . ?
Pd1A C29A H29B 116.1 . . ?
H29A C29A H29B 113.1 . . ?
C30B C29B Pd1B 70.4(14) . . ?
C30B C29B H29C 116.6 . . ?
Pd1B C29B H29C 116.6 . . ?
C30B C29B H29D 116.6 . . ?
Pd1B C29B H29D 116.6 . . ?
H29C C29B H29D 113.6 . . ?
C31A C30A C29A 119(3) . . ?
C31A C30A Pd1A 71.1(17) . . ?
C29A C30A Pd1A 67.6(15) . . ?
C31B C30B C29B 122(3) . . ?
C31B C30B Pd1B 75.7(17) . . ?
C29B C30B Pd1B 67.5(13) . . ?
C30A C31A C32A 135(3) . . ?
C30A C31A Pd1A 73.8(18) . . ?
C32A C31A Pd1A 123(2) . . ?
C30A C31A H31A 106.6 . . ?
C32A C31A H31A 106.6 . . ?
Pd1A C31A H31A 106.6 . . ?
C30B C31B C32B 128(3) . . ?
C30B C31B Pd1B 69.2(17) . . ?
C32B C31B Pd1B 125(2) . . ?
C30B C31B H31B 109.5 . . ?
C32B C31B H31B 109.5 . . ?
Pd1B C31B H31B 109.5 . . ?
C33A C32A C38A 120(4) . . ?
C33A C32A C31A 109(3) . . ?
C38A C32A C31A 131(3) . . ?
C37B C32B C33B 117(3) . . ?
C37B C32B C31B 125(3) . . ?
C33B C32B C31B 118(3) . . ?
C32A C33A C34A 118(3) . . ?
C32A C33A H33A 120.8 . . ?
C34A C33A H33A 120.8 . . ?
C32B C33B C34B 117(3) . . ?
C32B C33B H33B 121.3 . . ?
C34B C33B H33B 121.3 . . ?
C35A C34A C33A 119(3) . . ?
C35A C34A H34A 120.7 . . ?
C33A C34A H34A 120.7 . . ?
C35B C34B C33B 125(3) . . ?
C35B C34B H34B 117.5 . . ?
C33B C34B H34B 117.5 . . ?
C34A C35A C36A 126(3) . . ?
C34A C35A H35A 117.0 . . ?
C36A C35A H35A 117.0 . . ?
C34B C35B C36B 113(3) . . ?
C34B C35B H35B 123.6 . . ?
C36B C35B H35B 123.6 . . ?
C38A C36A C35A 107(3) . . ?
C38A C36A H36A 126.5 . . ?
C35A C36A H36A 126.5 . . ?
C37B C36B C35B 125(3) . . ?
C37B C36B H36B 117.6 . . ?
C35B C36B H36B 117.6 . . ?
C32B C37B C36B 123(3) . . ?
C32B C37B H37B 118.4 . . ?
C36B C37B H37B 118.4 . . ?
C32A C38A C36A 130(3) . . ?
C32A C38A H38A 104.9 . . ?
C36A C38A H38A 104.9 . . ?
C32A C38A H38B 104.9 . . ?
C36A C38A H38B 104.9 . . ?
H38A C38A H38B 105.8 . . ?
C1A N1A C2A 114.7(18) . . ?
C1A N1A C17A 123.5(18) . . ?
C2A N1A C17A 121.5(18) . . ?
C1B N1B C2B 115.3(19) . . ?
C1B N1B C17B 123(2) . . ?
C2B N1B C17B 121.8(19) . . ?
C7A N2A C1A 126(2) . . ?
C7A N2A C3A 123.2(19) . . ?
C1A N2A C3A 110.0(19) . . ?
C7B N2B C1B 127(2) . . ?
C7B N2B C3B 127(2) . . ?
C1B N2B C3B 106(2) . . ?
C1A Pd1A C29A 103.4(10) . . ?
C1A Pd1A C31A 169.7(11) . . ?
C29A Pd1A C31A 66.5(10) . . ?
C1A Pd1A C30A 136.7(11) . . ?
C29A Pd1A C30A 38.1(8) . . ?
C31A Pd1A C30A 35.1(9) . . ?
C1A Pd1A Cl1A 90.7(7) . . ?
C29A Pd1A Cl1A 163.2(7) . . ?
C31A Pd1A Cl1A 98.9(8) . . ?
C30A Pd1A Cl1A 131.2(9) . . ?
C1B Pd1B C29B 100.2(9) . . ?
C1B Pd1B C30B 137.7(10) . . ?
C29B Pd1B C30B 42.1(8) . . ?
C1B Pd1B C31B 169.9(10) . . ?
C29B Pd1B C31B 70.1(10) . . ?
C30B Pd1B C31B 35.1(8) . . ?
C1B Pd1B Cl1B 93.7(6) . . ?
C29B Pd1B Cl1B 162.7(7) . . ?
C30B Pd1B Cl1B 127.5(8) . . ?
C31B Pd1B Cl1B 95.3(8) . . ?
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
C1A N1A 1.38(2) . ?
C1A N2A 1.39(2) . ?
C1A Pd1A 2.00(2) . ?
C1B N1B 1.37(2) . ?
C1B N2B 1.43(2) . ?
C1B Pd1B 2.05(2) . ?
C2A C3A 1.36(2) . ?
C2A N1A 1.38(2) . ?
C2A H2A 0.9300 . ?
C2B C3B 1.36(3) . ?
C2B N1B 1.38(2) . ?
C2B H2B 0.9300 . ?
C3A C4A 1.42(2) . ?
C3A N2A 1.43(2) . ?
C3B C4B 1.42(3) . ?
C3B N2B 1.48(3) . ?
C4A C5A 1.35(2) . ?
C4A H4A 0.9300 . ?
C4B C5B 1.28(3) . ?
C4B H4B 0.9300 . ?
C5A C6A 1.37(2) . ?
C5A H5A 0.9300 . ?
C5B C6B 1.41(2) . ?
C5B H5B 0.9300 . ?
C6A C7A 1.38(2) . ?
C6A H6A 0.9300 . ?
C6B C7B 1.45(3) . ?
C6B H6B 0.9300 . ?
C7A N2A 1.36(2) . ?
C7A C8A 1.47(3) . ?
C7B N2B 1.38(3) . ?
C7B C8B 1.43(3) . ?
C8A C9A 1.38(3) . ?
C8A C13A 1.43(3) . ?
C8B C9B 1.37(3) . ?
C8B C13B 1.41(3) . ?
C9A C10A 1.35(3) . ?
C9A C14A 1.53(3) . ?
C9B C14B 1.47(3) . ?
C9B C10B 1.47(3) . ?
C10A C11A 1.39(3) . ?
C10A H10A 0.9300 . ?
C10B C11B 1.34(3) . ?
C10B H10B 0.9300 . ?
C11A C12A 1.40(3) . ?
C11A C15A 1.53(3) . ?
C11B C12B 1.35(3) . ?
C11B C15B 1.61(3) . ?
C12A C13A 1.37(3) . ?
C12A H12A 0.9300 . ?
C12B C13B 1.37(3) . ?
C12B H12B 0.9300 . ?
C13A C16A 1.48(3) . ?
C13B C16B 1.44(3) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C14B H14D 0.9300 . ?
C14B H14E 0.9300 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17A C18A 1.33(3) . ?
C17A C22A 1.38(3) . ?
C17A N1A 1.55(3) . ?
C17B C22B 1.33(3) . ?
C17B C18B 1.44(3) . ?
C17B N1B 1.48(3) . ?
C18A C19A 1.46(3) . ?
C18A C23A 1.54(3) . ?
C18B C19B 1.42(3) . ?
C18B C23B 1.55(3) . ?
C19A C20A 1.34(3) . ?
C19A H19A 0.9300 . ?
C19B C20B 1.32(3) . ?
C19B H19B 0.9300 . ?
C20A C21A 1.35(3) . ?
C20A H20A 0.9300 . ?
C20B C21B 1.33(3) . ?
C20B H20B 0.9300 . ?
C21A C22A 1.38(3) . ?
C21A H21A 0.9300 . ?
C21B C22B 1.49(3) . ?
C21B H21B 0.9300 . ?
C22A C26A 1.58(3) . ?
C22B C26B 1.53(3) . ?
C23A C25A 1.42(3) . ?
C23A C24A 1.52(3) . ?
C23A H23A 0.9800 . ?
C23B C24B 1.52(3) . ?
C23B C25B 1.58(3) . ?
C23B H23B 0.9800 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26A C28A 1.50(3) . ?
C26A C27A 1.55(3) . ?
C26A H26A 0.9800 . ?
C26B C28B 1.44(3) . ?
C26B C27B 1.64(3) . ?
C26B H26B 0.9800 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29A C30A 1.42(3) . ?
C29A Pd1A 2.13(2) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C29B C30B 1.50(3) . ?
C29B Pd1B 2.07(2) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30A C31A 1.33(3) . ?
C30A Pd1A 2.22(3) . ?
C30B C31B 1.30(3) . ?
C30B Pd1B 2.11(2) . ?
C31A C32A 1.45(3) . ?
C31A Pd1A 2.18(3) . ?
C31A H31A 0.9800 . ?
C31B C32B 1.43(3) . ?
C31B Pd1B 2.19(3) . ?
C31B H31B 0.9800 . ?
C32A C33A 1.30(3) . ?
C32A C38A 1.35(3) . ?
C32B C37B 1.33(3) . ?
C32B C33B 1.37(3) . ?
C33A C34A 1.43(3) . ?
C33A H33A 0.9300 . ?
C33B C34B 1.51(3) . ?
C33B H33B 0.9300 . ?
C34A C35A 1.37(3) . ?
C34A H34A 0.9300 . ?
C34B C35B 1.29(3) . ?
C34B H34B 0.9300 . ?
C35A C36A 1.43(3) . ?
C35A H35A 0.9300 . ?
C35B C36B 1.38(3) . ?
C35B H35B 0.9300 . ?
C36A C38A 1.40(3) . ?
C36A H36A 0.9300 . ?
C36B C37B 1.37(3) . ?
C36B H36B 0.9300 . ?
C37B H37B 0.9300 . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
Cl1A Pd1A 2.390(6) . ?
Cl1B Pd1B 2.369(7) . ?
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
N1A C2A C3A C4A 179(2) . . . . ?
N1A C2A C3A N2A 2(2) . . . . ?
N1B C2B C3B C4B 175(2) . . . . ?
N1B C2B C3B N2B -4(2) . . . . ?
C2A C3A C4A C5A 177(2) . . . . ?
N2A C3A C4A C5A -6(3) . . . . ?
C2B C3B C4B C5B 173(3) . . . . ?
N2B C3B C4B C5B -8(3) . . . . ?
C3A C4A C5A C6A 1(3) . . . . ?
C3B C4B C5B C6B 6(4) . . . . ?
C4A C5A C6A C7A 0(4) . . . . ?
C4B C5B C6B C7B -4(4) . . . . ?
C5A C6A C7A N2A 3(4) . . . . ?
C5A C6A C7A C8A -171(2) . . . . ?
C5B C6B C7B N2B 3(3) . . . . ?
C5B C6B C7B C8B -166(2) . . . . ?
N2A C7A C8A C9A -67(3) . . . . ?
C6A C7A C8A C9A 107(3) . . . . ?
N2A C7A C8A C13A 117(3) . . . . ?
C6A C7A C8A C13A -69(3) . . . . ?
N2B C7B C8B C9B 117(3) . . . . ?
C6B C7B C8B C9B -76(3) . . . . ?
N2B C7B C8B C13B -65(3) . . . . ?
C6B C7B C8B C13B 102(3) . . . . ?
C13A C8A C9A C10A -5(4) . . . . ?
C7A C8A C9A C10A 179(2) . . . . ?
C13A C8A C9A C14A 175.6(18) . . . . ?
C7A C8A C9A C14A 0(3) . . . . ?
C13B C8B C9B C14B 179(2) . . . . ?
C7B C8B C9B C14B -3(4) . . . . ?
C13B C8B C9B C10B 1(3) . . . . ?
C7B C8B C9B C10B 179.3(19) . . . . ?
C8A C9A C10A C11A 9(4) . . . . ?
C14A C9A C10A C11A -172.0(19) . . . . ?
C8B C9B C10B C11B 0(3) . . . . ?
C14B C9B C10B C11B -178(2) . . . . ?
C9A C10A C11A C12A -8(3) . . . . ?
C9A C10A C11A C15A 171(2) . . . . ?
C9B C10B C11B C12B -2(4) . . . . ?
C9B C10B C11B C15B -176.3(19) . . . . ?
C10A C11A C12A C13A 4(3) . . . . ?
C15A C11A C12A C13A -175(2) . . . . ?
C10B C11B C12B C13B 2(4) . . . . ?
C15B C11B C12B C13B 177(2) . . . . ?
C11A C12A C13A C8A -1(3) . . . . ?
C11A C12A C13A C16A 174(2) . . . . ?
C9A C8A C13A C12A 1(3) . . . . ?
C7A C8A C13A C12A 177(2) . . . . ?
C9A C8A C13A C16A -173.6(19) . . . . ?
C7A C8A C13A C16A 3(3) . . . . ?
C11B C12B C13B C8B -1(3) . . . . ?
C11B C12B C13B C16B -179(2) . . . . ?
C9B C8B C13B C12B -1(4) . . . . ?
C7B C8B C13B C12B -179(2) . . . . ?
C9B C8B C13B C16B 177(2) . . . . ?
C7B C8B C13B C16B -1(4) . . . . ?
C22A C17A C18A C19A -12(4) . . . . ?
N1A C17A C18A C19A 174.0(19) . . . . ?
C22A C17A C18A C23A 180(3) . . . . ?
N1A C17A C18A C23A 6(4) . . . . ?
C22B C17B C18B C19B 8(4) . . . . ?
N1B C17B C18B C19B -173(2) . . . . ?
C22B C17B C18B C23B 177(2) . . . . ?
N1B C17B C18B C23B -4(4) . . . . ?
C17A C18A C19A C20A 12(4) . . . . ?
C23A C18A C19A C20A -179(2) . . . . ?
C17B C18B C19B C20B -3(4) . . . . ?
C23B C18B C19B C20B -171(2) . . . . ?
C18A C19A C20A C21A -8(4) . . . . ?
C18B C19B C20B C21B 0(4) . . . . ?
C19A C20A C21A C22A 2(4) . . . . ?
C19B C20B C21B C22B -2(4) . . . . ?
C20A C21A C22A C17A -1(4) . . . . ?
C20A C21A C22A C26A -172(2) . . . . ?
C18A C17A C22A C21A 7(5) . . . . ?
N1A C17A C22A C21A -179(2) . . . . ?
C18A C17A C22A C26A 177(3) . . . . ?
N1A C17A C22A C26A -10(4) . . . . ?
C18B C17B C22B C21B -10(4) . . . . ?
N1B C17B C22B C21B 170.8(19) . . . . ?
C18B C17B C22B C26B -180(2) . . . . ?
N1B C17B C22B C26B 1(4) . . . . ?
C20B C21B C22B C17B 7(4) . . . . ?
C20B C21B C22B C26B 177(2) . . . . ?
C17A C18A C23A C25A -129(3) . . . . ?
C19A C18A C23A C25A 64(3) . . . . ?
C17A C18A C23A C24A 110(3) . . . . ?
C19A C18A C23A C24A -58(3) . . . . ?
C19B C18B C23B C24B 73(3) . . . . ?
C17B C18B C23B C24B -94(3) . . . . ?
C19B C18B C23B C25B -55(3) . . . . ?
C17B C18B C23B C25B 137(2) . . . . ?
C21A C22A C26A C28A -60(3) . . . . ?
C17A C22A C26A C28A 130(3) . . . . ?
C21A C22A C26A C27A 67(3) . . . . ?
C17A C22A C26A C27A -103(3) . . . . ?
C17B C22B C26B C28B 80(4) . . . . ?
C21B C22B C26B C28B -90(3) . . . . ?
C17B C22B C26B C27B -143(3) . . . . ?
C21B C22B C26B C27B 47(3) . . . . ?
Pd1A C29A C30A C31A -51(3) . . . . ?
Pd1B C29B C30B C31B -55(2) . . . . ?
C29A C30A C31A C32A 170(3) . . . . ?
Pd1A C30A C31A C32A 121(4) . . . . ?
C29A C30A C31A Pd1A 50(2) . . . . ?
C29B C30B C31B C32B 171(2) . . . . ?
Pd1B C30B C31B C32B 119(3) . . . . ?
C29B C30B C31B Pd1B 52(2) . . . . ?
C30A C31A C32A C33A -11(5) . . . . ?
Pd1A C31A C32A C33A 90(3) . . . . ?
C30A C31A C32A C38A 173(3) . . . . ?
Pd1A C31A C32A C38A -87(4) . . . . ?
C30B C31B C32B C37B 1(5) . . . . ?
Pd1B C31B C32B C37B 91(3) . . . . ?
C30B C31B C32B C33B 178(3) . . . . ?
Pd1B C31B C32B C33B -92(3) . . . . ?
C38A C32A C33A C34A -1(4) . . . . ?
C31A C32A C33A C34A -179(2) . . . . ?
C37B C32B C33B C34B 1(4) . . . . ?
C31B C32B C33B C34B -177(2) . . . . ?
C32A C33A C34A C35A 3(4) . . . . ?
C32B C33B C34B C35B 1(4) . . . . ?
C33A C34A C35A C36A 0(4) . . . . ?
C33B C34B C35B C36B 0(4) . . . . ?
C34A C35A C36A C38A -3(4) . . . . ?
C34B C35B C36B C37B -2(4) . . . . ?
C33B C32B C37B C36B -3(4) . . . . ?
C31B C32B C37B C36B 175(3) . . . . ?
C35B C36B C37B C32B 4(5) . . . . ?
C33A C32A C38A C36A -3(5) . . . . ?
C31A C32A C38A C36A 174(3) . . . . ?
C35A C36A C38A C32A 4(4) . . . . ?
N2A C1A N1A C2A 5(2) . . . . ?
Pd1A C1A N1A C2A -157.4(16) . . . . ?
N2A C1A N1A C17A -168(2) . . . . ?
Pd1A C1A N1A C17A 29(3) . . . . ?
C3A C2A N1A C1A -5(2) . . . . ?
C3A C2A N1A C17A 169(2) . . . . ?
C18A C17A N1A C1A 95(3) . . . . ?
C22A C17A N1A C1A -80(3) . . . . ?
C18A C17A N1A C2A -78(3) . . . . ?
C22A C17A N1A C2A 107(3) . . . . ?
N2B C1B N1B C2B -2(3) . . . . ?
Pd1B C1B N1B C2B -162.8(16) . . . . ?
N2B C1B N1B C17B 177.9(19) . . . . ?
Pd1B C1B N1B C17B 17(3) . . . . ?
C3B C2B N1B C1B 4(3) . . . . ?
C3B C2B N1B C17B -176(2) . . . . ?
C22B C17B N1B C1B 86(3) . . . . ?
C18B C17B N1B C1B -93(3) . . . . ?
C22B C17B N1B C2B -94(3) . . . . ?
C18B C17B N1B C2B 87(3) . . . . ?
C6A C7A N2A C1A 179(2) . . . . ?
C8A C7A N2A C1A -7(4) . . . . ?
C6A C7A N2A C3A -9(3) . . . . ?
C8A C7A N2A C3A 166(2) . . . . ?
N1A C1A N2A C7A 169(2) . . . . ?
Pd1A C1A N2A C7A -28(3) . . . . ?
N1A C1A N2A C3A -4(2) . . . . ?
Pd1A C1A N2A C3A 159.2(16) . . . . ?
C2A C3A N2A C7A -172(2) . . . . ?
C4A C3A N2A C7A 10(3) . . . . ?
C2A C3A N2A C1A 1(3) . . . . ?
C4A C3A N2A C1A -176.3(19) . . . . ?
C8B C7B N2B C1B -11(4) . . . . ?
C6B C7B N2B C1B -180(2) . . . . ?
C8B C7B N2B C3B 163(2) . . . . ?
C6B C7B N2B C3B -5(3) . . . . ?
N1B C1B N2B C7B 175(2) . . . . ?
Pd1B C1B N2B C7B -23(3) . . . . ?
N1B C1B N2B C3B -1(2) . . . . ?
Pd1B C1B N2B C3B 161.4(15) . . . . ?
C2B C3B N2B C7B -172(2) . . . . ?
C4B C3B N2B C7B 8(3) . . . . ?
C2B C3B N2B C1B 3(2) . . . . ?
C4B C3B N2B C1B -176.5(19) . . . . ?
