#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:32:31 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/04/1570476.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_1570476
loop_
_publ_author_name
'Liu, Yue'
'Yang, Gang'
'Li, Chao'
'Tan, Chen'
'Chen, Min'
_publ_section_title
;
 Ligand pre-inserted α-diimine palladium catalysts and mechanism studies
 in olefin polymerization
;
_journal_issue                   1
_journal_name_full               'Polymer Chemistry'
_journal_page_first              40
_journal_page_last               45
_journal_paper_doi               10.1039/D3PY01011B
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration S
_chemical_formula_moiety         'C26 H35 Cl N2 Pd'
_chemical_formula_sum            'C26 H35 Cl N2 Pd'
_chemical_formula_weight         517.41
_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     dual
_audit_creation_date             2023-05-05
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.06.11 svn.re2ff6fc5 for OlexSys, GUI svn.r6348)
;
_audit_update_record
;
2023-05-29 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.119(3)
_cell_length_b                   15.120(3)
_cell_length_c                   24.857(5)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      2.16
_cell_volume                     5516(2)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1292
_diffrn_reflns_av_unetI/netI     0.0983
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29396
_diffrn_reflns_point_group_measured_fraction_full 0.507
_diffrn_reflns_point_group_measured_fraction_max 0.507
_diffrn_reflns_theta_full        24.710
_diffrn_reflns_theta_max         24.710
_diffrn_reflns_theta_min         0.844
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         4.062
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.266
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.02(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         9542
_refine_ls_number_restraints     704
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.1223
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3000
_refine_ls_wR_factor_ref         0.3147
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                7948
_reflns_number_total             9542
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3py01011b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1570475--1570477.cif.'
_cod_database_code               1570476
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C01I-C01P
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4.a Ternary CH refined with riding coordinates:
 C00G(H00G), C00P(H00P), C00Q(H00Q), C00V(H00V), C013(H013), C01D(H01D),
 C01G(H01G), C01N(H01N), C02G(H02G), C02J(H8), C02U(H1), C02X(H02X)
4.b Secondary CH2 refined with riding coordinates:
 C01L(H01F,H01H), C022(H02V,H02W), C024(H5,HB), C027(H02K,H02L), C02I(H02D,
 H02E), C035(H03A,H03B), C03A(H12,HK), C03L(H3,HT)
4.c Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C010(H010), C011(H011), C012(H012), C014(H014), C01B(H01I),
 C01E(H01E), C01I(H01M), C01K(H01), C01P(H01P), C01R(H01R), C01S(H01S),
 C01T(H01T), C01Y(H01Y), C01Z(H01Z), C020(H020), C025(H025), C02B(H02M),
 C02D(H7), C02E(H02Z), C02F(H02F), C02N(H9), C02P(H02P), C02Q(H02Q), C02Y(H02Y),
  C030(H030), C033(H033), C03K(H03U)
4.d Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00C), C00Y(H00D,H00E,H00F), C015(H01O,H01Q,H01U), C016(H01A,
 H01B,H01C), C019(H01V,H01W,H01X), C01C(H01J,H01K,H01L), C023(H4,H,HA),
 C028(H02A,H02B,H02C), C02C(H6,HC,HD), C02H(H02N,H02O,H02R), C02R(H02,HE,HF),
 C02S(H10,HG,HH), C02T(H02H,H02I,H02J), C02V(H02S,H02T,H02U), C031(H11,HI,HJ),
 C038(H03V,H03W,H03X), C039(H03R,H03S,H03T), C03B(H03Y,HL,HM), C03C(H03Z,HN,HO),
  C03D(H03,HP,HQ), C03G(H03C,H03D,H03E), C03H(H2,HR,HS), C03I(H03F,H03G,H03H),
 C03J(H03I,H03J,H03K), C03M(H03L,H03M,H03N), C03R(H03O,H03P,H03Q), C040(H04A,
 H04B,H04C), C12(H12A,H12B,H12C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
Pd01 Pd 0.46853(10) 0.40075(10) 0.92872(6) 0.0272(4) Uani 1 1 d . U . . .
Pd02 Pd -0.52491(10) 0.64536(11) 0.56935(6) 0.0297(4) Uani 1 1 d . . . . .
Pd03 Pd -0.08115(9) 0.65183(11) 0.43051(6) 0.0274(4) Uani 1 1 d . . . . .
Pd04 Pd -0.02358(10) 1.00656(10) 0.93288(7) 0.0301(4) Uani 1 1 d . . . . .
Cl05 Cl -0.1223(4) 1.1099(4) 0.9551(3) 0.0473(14) Uani 1 1 d . . . . .
Cl06 Cl -0.1747(4) 0.5435(4) 0.4538(2) 0.0416(13) Uani 1 1 d . . . . .
Cl07 Cl 0.5834(4) 0.2976(4) 0.9503(3) 0.0482(15) Uani 1 1 d . . . . .
Cl08 Cl -0.6379(5) 0.7520(5) 0.5470(3) 0.0509(15) Uani 1 1 d . . . . .
N00D N -0.4997(12) 0.6289(12) 0.4885(8) 0.036(3) Uani 1 1 d . U . . .
N00F N 0.0116(12) 0.6729(12) 0.5109(7) 0.033(3) Uani 1 1 d . U . . .
C00G C -0.1183(16) 0.7358(15) 0.5717(10) 0.038(4) Uani 1 1 d . U . . .
H00G H -0.113830 0.753050 0.533581 0.046 Uiso 1 1 calc R U . . .
N00I N 0.4821(12) 0.4623(11) 1.0101(7) 0.030(3) Uani 1 1 d . U . . .
C00K C 0.0036(16) 0.9772(17) 1.0648(11) 0.042(3) Uani 1 1 d . U . . .
C00L C -0.3419(15) 0.777(2) 0.4244(11) 0.053(6) Uani 1 1 d . U . . .
H00A H -0.357875 0.819324 0.393863 0.079 Uiso 1 1 calc R U . . .
H00B H -0.339032 0.717212 0.409394 0.079 Uiso 1 1 calc R U . . .
H00C H -0.282460 0.792289 0.448388 0.079 Uiso 1 1 calc R U . . .
C00M C -0.5456(15) 0.6708(14) 0.4389(9) 0.033(3) Uani 1 1 d . U . . .
C00N C 0.0689(15) 0.5472(15) 0.5761(9) 0.035(3) Uani 1 1 d . U . . .
N00O N 0.3678(12) 0.4935(13) 0.9119(7) 0.035(3) Uani 1 1 d . U . . .
C00P C -0.6791(15) 0.5666(15) 0.4231(10) 0.037(4) Uani 1 1 d . U . . .
H00P H -0.645807 0.548935 0.461346 0.045 Uiso 1 1 calc R U . . .
C00Q C -0.1637(17) 0.6608(16) 0.3531(10) 0.042(4) Uani 1 1 d . U . . .
H00Q H -0.227194 0.652738 0.357489 0.051 Uiso 1 1 calc R U . . .
N00R N 0.0259(12) 0.9490(13) 1.0165(9) 0.040(3) Uani 1 1 d . U . . .
C00S C 0.0624(15) 0.7385(14) 0.5137(9) 0.034(3) Uani 1 1 d . U . . .
C00T C 0.0064(15) 0.6256(13) 0.5629(8) 0.032(3) Uani 1 1 d . U . . .
C00U C 0.0587(18) 0.9239(18) 0.7690(11) 0.050(4) Uani 1 1 d . U . . .
H00U H 0.061420 0.967385 0.741813 0.060 Uiso 1 1 calc R U . . .
C00V C 0.1165(17) 1.1056(17) 1.0772(12) 0.046(4) Uani 1 1 d . U . . .
H00V H 0.122711 1.082653 1.040568 0.056 Uiso 1 1 calc R U . . .
C00W C -0.3723(16) 0.5317(17) 0.6370(10) 0.043(3) Uani 1 1 d . U . . .
C00Y C -0.4229(17) 0.5269(17) 0.4350(10) 0.044(5) Uani 1 1 d . U . . .
H00D H -0.452935 0.561908 0.402550 0.065 Uiso 1 1 calc R U . . .
H00E H -0.441247 0.464798 0.428919 0.065 Uiso 1 1 calc R U . . .
H00F H -0.356670 0.531598 0.440603 0.065 Uiso 1 1 calc R U . . .
C00Z C 0.3004(18) 0.4570(18) 0.8173(11) 0.047(4) Uani 1 1 d . U . . .
C010 C -0.0985(17) 0.9524(16) 1.1227(12) 0.045(4) Uani 1 1 d . U . . .
H010 H -0.152039 0.925147 1.128494 0.054 Uiso 1 1 calc R U . . .
C011 C 0.0117(16) 1.0708(16) 1.1424(10) 0.042(4) Uani 1 1 d . U . . .
H011 H 0.035868 1.122836 1.161866 0.050 Uiso 1 1 calc R U . . .
C012 C -0.2778(15) 0.5205(16) 0.6561(10) 0.040(4) Uani 1 1 d . U . . .
H012 H -0.245334 0.524803 0.627858 0.048 Uiso 1 1 calc R U . . .
C013 C -0.0488(17) 1.0605(18) 0.8563(10) 0.047(4) Uani 1 1 d . U . . .
H013 H -0.056993 1.125586 0.860366 0.056 Uiso 1 1 calc R U . . .
C014 C 0.5930(14) 0.3379(17) 1.1368(9) 0.038(4) Uani 1 1 d . U . . .
H014 H 0.583663 0.288352 1.158331 0.046 Uiso 1 1 calc R U . . .
C015 C -0.2076(16) 0.855(2) 1.0178(12) 0.054(6) Uani 1 1 d . U . . .
H01O H -0.241472 0.864578 1.046386 0.082 Uiso 1 1 calc R U . . .
H01Q H -0.230974 0.802268 0.996248 0.082 Uiso 1 1 calc R U . . .
H01U H -0.215244 0.906635 0.993205 0.082 Uiso 1 1 calc R U . . .
C016 C -0.7744(16) 0.584(2) 0.4268(11) 0.052(6) Uani 1 1 d . U . . .
H01A H -0.773514 0.619960 0.459935 0.078 Uiso 1 1 calc R U . . .
H01B H -0.805589 0.528314 0.429193 0.078 Uiso 1 1 calc R U . . .
H01C H -0.806758 0.616890 0.393786 0.078 Uiso 1 1 calc R U . . .
C017 C -0.4498(15) 0.5604(14) 0.4844(9) 0.035(3) Uani 1 1 d . U . . .
C018 C 0.6268(14) 0.4865(13) 1.0744(9) 0.030(3) Uani 1 1 d . U . . .
C019 C -0.0975(19) 0.754(2) 1.0795(14) 0.065(7) Uani 1 1 d . U . . .
H01V H -0.034410 0.749560 1.101384 0.098 Uiso 1 1 calc R U . . .
H01W H -0.111951 0.703749 1.054372 0.098 Uiso 1 1 calc R U . . .
H01X H -0.138781 0.755115 1.104466 0.098 Uiso 1 1 calc R U . . .
C01A C 0.0508(17) 0.9479(16) 0.8217(11) 0.041(3) Uani 1 1 d . U . . .
C01B C -0.0584(16) 0.6069(15) 0.6412(9) 0.037(4) Uani 1 1 d . U . . .
H01I H -0.095460 0.627652 0.664436 0.044 Uiso 1 1 calc R U . . .
C01C C 0.1284(13) 0.7736(15) 0.5667(8) 0.031(4) Uani 1 1 d . U . . .
H01J H 0.114863 0.835970 0.572066 0.047 Uiso 1 1 calc R U . . .
H01K H 0.191232 0.768051 0.563103 0.047 Uiso 1 1 calc R U . . .
H01L H 0.120858 0.739178 0.598750 0.047 Uiso 1 1 calc R U . . .
C01D C -0.5460(16) 0.6404(16) 0.6473(8) 0.038(4) Uani 1 1 d . U . . .
H01D H -0.611404 0.655288 0.644470 0.046 Uiso 1 1 calc R U . . .
C01E C -0.6713(16) 0.6928(14) 0.3611(10) 0.036(4) Uani 1 1 d . U . . .
H01E H -0.727467 0.670164 0.339889 0.043 Uiso 1 1 calc R U . . .
C01F C 0.3282(16) 0.5247(18) 0.8568(10) 0.043(3) Uani 1 1 d . U . . .
C01G C 0.4494(15) 0.3105(17) 1.0768(10) 0.040(4) Uani 1 1 d . U . . .
H01G H 0.415549 0.331255 1.039253 0.048 Uiso 1 1 calc R U . . .
C01H C -0.6269(13) 0.6522(15) 0.4092(8) 0.031(3) Uani 1 1 d . U . . .
C01I C 0.0970(16) 0.7717(16) 0.3416(9) 0.044(4) Uani 1 1 d D U . . .
H01M H 0.153778 0.762199 0.367358 0.053 Uiso 1 1 calc R U . . .
C01J C -0.0554(13) 0.6532(15) 0.5913(8) 0.032(3) Uani 1 1 d . U . . .
C01K C -0.0506(15) 1.0231(16) 1.1613(11) 0.041(4) Uani 1 1 d . U . . .
H01 H -0.063011 1.033615 1.196484 0.050 Uiso 1 1 calc R U . . .
C01L C -0.4926(19) 0.6992(17) 0.6856(10) 0.047(4) Uani 1 1 d . U . . .
H01F H -0.504570 0.759973 0.670761 0.056 Uiso 1 1 calc R U . . .
H01H H -0.427698 0.686062 0.687905 0.056 Uiso 1 1 calc R U . . .
C01M C 0.5451(15) 0.4341(13) 1.0612(9) 0.029(3) Uani 1 1 d . U . . .
C01N C 0.4371(14) 0.3497(17) 0.8549(9) 0.036(3) Uani 1 1 d . U . . .
H01N H 0.449401 0.284907 0.860381 0.043 Uiso 1 1 calc R U . . .
C01O C 0.0960(14) 0.8981(16) 1.0168(10) 0.038(3) Uani 1 1 d . U . . .
C01P C 0.0988(18) 0.7909(18) 0.2852(9) 0.053(4) Uani 1 1 d D U . . .
H01P H 0.153591 0.795261 0.273049 0.063 Uiso 1 1 calc R U . . .
N01Q N -0.4207(13) 0.5561(15) 0.5852(8) 0.043(3) Uani 1 1 d . U . . .
C01R C 0.2544(15) 0.4842(16) 0.7645(10) 0.040(4) Uani 1 1 d . U . . .
H01R H 0.226250 0.439166 0.739557 0.048 Uiso 1 1 calc R U . . .
C01S C -0.0069(15) 0.5324(15) 0.6544(9) 0.037(4) Uani 1 1 d . U . . .
H01S H -0.015289 0.499285 0.685265 0.044 Uiso 1 1 calc R U . . .
C01T C -0.2274(16) 0.5055(17) 0.7044(10) 0.044(4) Uani 1 1 d . U . . .
H01T H -0.162684 0.503908 0.713909 0.053 Uiso 1 1 calc R U . . .
C01U C -0.4252(15) 0.5235(17) 0.6796(9) 0.040(3) Uani 1 1 d . U . . .
C01V C 0.0432(15) 1.0457(16) 1.0933(10) 0.039(3) Uani 1 1 d . U . . .
C01X C 0.0636(17) 0.8862(16) 0.8652(10) 0.042(3) Uani 1 1 d . U . . .
C01Y C 0.0096(16) 0.8029(17) 0.2487(11) 0.046(4) Uani 1 1 d . U . . .
H01Y H 0.005932 0.814629 0.210641 0.056 Uiso 1 1 calc R U . . .
C01Z C 0.3135(18) 0.6120(19) 0.8408(11) 0.050(4) Uani 1 1 d . U . . .
H01Z H 0.329755 0.655609 0.868980 0.060 Uiso 1 1 calc R U . . .
C020 C -0.6323(15) 0.7688(15) 0.3437(10) 0.037(4) Uani 1 1 d . U . . .
H020 H -0.660596 0.799939 0.310863 0.044 Uiso 1 1 calc R U . . .
N021 N 0.0637(13) 0.9111(13) 0.9189(8) 0.037(3) Uani 1 1 d . U . . .
C022 C -0.1576(16) 0.7550(16) 0.3355(11) 0.042(4) Uani 1 1 d . U . . .
H02V H -0.208851 0.767649 0.303303 0.050 Uiso 1 1 calc R U . . .
H02W H -0.163693 0.794598 0.366175 0.050 Uiso 1 1 calc R U . . .
C023 C 0.1886(15) 0.8091(17) 0.9612(9) 0.039(5) Uani 1 1 d . U . . .
H4 H 0.233149 0.814398 0.996900 0.058 Uiso 1 1 calc R U . . .
H H 0.217384 0.825256 0.931233 0.058 Uiso 1 1 calc R U . . .
HA H 0.166737 0.747898 0.956023 0.058 Uiso 1 1 calc R U . . .
C024 C 0.0392(15) 1.0466(15) 0.8328(10) 0.037(4) Uani 1 1 d . U . . .
H5 H 0.032708 1.080538 0.797954 0.044 Uiso 1 1 calc R U . . .
HB H 0.093727 1.068738 0.859930 0.044 Uiso 1 1 calc R U . . .
C025 C 0.2452(18) 0.5706(19) 0.7444(12) 0.051(4) Uani 1 1 d . U . . .
H025 H 0.220762 0.585775 0.706672 0.061 Uiso 1 1 calc R U . . .
C026 C 0.0125(16) 0.7654(17) 0.3629(11) 0.045(3) Uani 1 1 d . U . . .
C027 C -0.5305(16) 0.5416(16) 0.6684(10) 0.041(4) Uani 1 1 d . U . . .
H02K H -0.551636 0.533551 0.702772 0.049 Uiso 1 1 calc R U . . .
H02L H -0.564604 0.500335 0.639897 0.049 Uiso 1 1 calc R U . . .
C028 C 0.4028(14) 0.5588(15) 1.0629(9) 0.034(5) Uani 1 1 d . U . . .
H02A H 0.349775 0.534468 1.073973 0.052 Uiso 1 1 calc R U . . .
H02B H 0.393914 0.622298 1.055697 0.052 Uiso 1 1 calc R U . . .
H02C H 0.457617 0.549404 1.092660 0.052 Uiso 1 1 calc R U . . .
C029 C 0.4139(14) 0.5120(15) 1.0099(9) 0.032(3) Uani 1 1 d . U . . .
C02A C 0.0694(15) 0.7805(14) 0.4579(9) 0.033(3) Uani 1 1 d . U . . .
C02B C -0.3719(18) 0.512(2) 0.7362(11) 0.056(4) Uani 1 1 d . U . . .
H02M H -0.398334 0.520311 0.766892 0.067 Uiso 1 1 calc R U . . .
C02C C 0.1527(13) 0.8563(15) 1.0647(9) 0.034(5) Uani 1 1 d . U . . .
H6 H 0.150252 0.792023 1.059662 0.052 Uiso 1 1 calc R U . . .
HC H 0.130795 0.871759 1.097568 0.052 Uiso 1 1 calc R U . . .
HD H 0.215661 0.876708 1.069661 0.052 Uiso 1 1 calc R U . . .
C02D C 0.0623(18) 0.8340(18) 0.7574(11) 0.050(4) Uani 1 1 d . U . . .
H7 H 0.056587 0.816176 0.720115 0.060 Uiso 1 1 calc R U . . .
C02E C -0.0638(16) 0.7988(17) 0.2644(11) 0.044(4) Uani 1 1 d . U . . .
H02Z H -0.118678 0.812708 0.238008 0.053 Uiso 1 1 calc R U . . .
C02F C 0.6760(16) 0.3914(17) 1.1533(10) 0.044(4) Uani 1 1 d . U . . .
H02F H 0.717833 0.379517 1.187724 0.053 Uiso 1 1 calc R U . . .
C02G C 0.6442(15) 0.5655(12) 1.0404(9) 0.033(4) Uani 1 1 d . U . . .
H02G H 0.589149 0.571116 1.008910 0.040 Uiso 1 1 calc R U . . .
C02H C -0.6791(17) 0.4879(16) 0.3892(10) 0.044(5) Uani 1 1 d . U . . .
H02N H -0.697473 0.436514 0.407984 0.065 Uiso 1 1 calc R U . . .
H02O H -0.617797 0.478170 0.383716 0.065 Uiso 1 1 calc R U . . .
H02R H -0.722112 0.496018 0.353163 0.065 Uiso 1 1 calc R U . . .
C02I C 0.4810(17) 0.3758(19) 0.8121(10) 0.048(4) Uani 1 1 d . U . . .
H02D H 0.547132 0.365760 0.826838 0.057 Uiso 1 1 calc R U . . .
H02E H 0.472440 0.440467 0.807324 0.057 Uiso 1 1 calc R U . . .
C02J C -0.1092(17) 0.8429(18) 1.0447(12) 0.051(4) Uani 1 1 d . U . . .
H8 H -0.077194 0.834046 1.014236 0.061 Uiso 1 1 calc R U . . .
C02K C -0.0708(15) 0.7742(16) 0.3205(10) 0.043(3) Uani 1 1 d . U . . .
C02L C 0.5307(15) 0.3601(14) 1.0909(9) 0.032(3) Uani 1 1 d . U . . .
C02N C 0.0744(18) 0.7678(19) 0.7993(11) 0.053(4) Uani 1 1 d . U . . .
H9 H 0.086130 0.708048 0.791462 0.063 Uiso 1 1 calc R U . . .
C02P C 0.2799(17) 0.639(2) 0.7916(11) 0.053(4) Uani 1 1 d . U . . .
H02P H 0.276119 0.700804 0.783760 0.064 Uiso 1 1 calc R U . . .
C02Q C 0.6959(15) 0.4622(15) 1.1183(10) 0.038(4) Uani 1 1 d . U . . .
H02Q H 0.753864 0.490066 1.125650 0.045 Uiso 1 1 calc R U . . .
C02R C 0.2320(15) 0.529(2) 0.5755(11) 0.054(6) Uani 1 1 d . U . . .
H02 H 0.246955 0.483016 0.603972 0.081 Uiso 1 1 calc R U . . .
HE H 0.246850 0.587260 0.592810 0.081 Uiso 1 1 calc R U . . .
HF H 0.267452 0.519667 0.547795 0.081 Uiso 1 1 calc R U . . .
C02S C 0.2060(15) 1.0951(17) 1.1142(11) 0.046(5) Uani 1 1 d . U . . .
H10 H 0.211092 1.133268 1.146654 0.069 Uiso 1 1 calc R U . . .
HG H 0.252795 1.111553 1.094750 0.069 Uiso 1 1 calc R U . . .
HH H 0.214680 1.033263 1.126200 0.069 Uiso 1 1 calc R U . . .
C02T C 0.7242(17) 0.5486(18) 1.0145(11) 0.050(6) Uani 1 1 d . U . . .
H02H H 0.779329 0.575800 1.037516 0.075 Uiso 1 1 calc R U . . .
H02I H 0.711239 0.574493 0.977278 0.075 Uiso 1 1 calc R U . . .
H02J H 0.733634 0.484789 1.012062 0.075 Uiso 1 1 calc R U . . .
C02U C 0.1280(15) 0.5252(16) 0.5469(11) 0.041(4) Uani 1 1 d . U . . .
H1 H 0.118914 0.569699 0.516278 0.050 Uiso 1 1 calc R U . . .
C02V C -0.4115(16) 0.8710(16) 0.4816(10) 0.042(5) Uani 1 1 d . U . . .
H02S H -0.451710 0.909777 0.454894 0.063 Uiso 1 1 calc R U . . .
H02T H -0.349208 0.894396 0.489758 0.063 Uiso 1 1 calc R U . . .
H02U H -0.432662 0.868416 0.515864 0.063 Uiso 1 1 calc R U . . .
C02X C -0.4127(13) 0.7791(15) 0.4574(10) 0.035(4) Uani 1 1 d . U . . .
H02X H -0.394651 0.736142 0.488693 0.042 Uiso 1 1 calc R U . . .
C02Y C -0.5430(15) 0.7974(16) 0.3803(10) 0.040(4) Uani 1 1 d . U . . .
H02Y H -0.516049 0.851718 0.373654 0.048 Uiso 1 1 calc R U . . .
N02Z N 0.0108(14) 0.7441(14) 0.4147(8) 0.043(3) Uani 1 1 d . U . . .
C030 C 0.0686(18) 0.7922(18) 0.8495(11) 0.048(4) Uani 1 1 d . U . . .
H030 H 0.067716 0.747799 0.876456 0.057 Uiso 1 1 calc R U . . .
C031 C -0.1497(17) 1.049(2) 0.7587(9) 0.054(6) Uani 1 1 d . U . . .
H11 H -0.142838 0.996359 0.737206 0.081 Uiso 1 1 calc R U . . .
HI H -0.103453 1.092896 0.755459 0.081 Uiso 1 1 calc R U . . .
HJ H -0.210548 1.074433 0.744379 0.081 Uiso 1 1 calc R U . . .
C033 C 0.0597(16) 0.4986(16) 0.6258(10) 0.042(4) Uani 1 1 d . U . . .
H033 H 0.095456 0.447783 0.638629 0.051 Uiso 1 1 calc R U . . .
C034 C -0.5042(16) 0.7487(16) 0.4201(10) 0.039(3) Uani 1 1 d . U . . .
C035 C 0.3315(16) 0.3573(17) 0.8283(10) 0.042(4) Uani 1 1 d . U . . .
H03A H 0.297614 0.329946 0.853527 0.050 Uiso 1 1 calc R U . . .
H03B H 0.316359 0.324273 0.792903 0.050 Uiso 1 1 calc R U . . .
C036 C -0.0638(16) 0.9283(17) 1.0794(12) 0.043(4) Uani 1 1 d . U . . .
C037 C -0.4028(15) 0.5189(16) 0.5380(10) 0.041(4) Uani 1 1 d . U . . .
C038 C 0.1289(16) 0.8527(15) 0.4625(9) 0.039(5) Uani 1 1 d . U . . .
H03V H 0.141596 0.876209 0.500302 0.058 Uiso 1 1 calc R U . . .
H03W H 0.100635 0.898921 0.436267 0.058 Uiso 1 1 calc R U . . .
H03X H 0.185965 0.833589 0.454001 0.058 Uiso 1 1 calc R U . . .
C039 C -0.507(2) 0.6983(17) 0.7452(10) 0.049(6) Uani 1 1 d . U . . .
H03R H -0.571934 0.707531 0.743729 0.074 Uiso 1 1 calc R U . . .
H03S H -0.471211 0.745582 0.766995 0.074 Uiso 1 1 calc R U . . .
H03T H -0.487829 0.641027 0.762572 0.074 Uiso 1 1 calc R U . . .
C03A C -0.1379(18) 1.024(2) 0.8196(11) 0.053(5) Uani 1 1 d . U . . .
H12 H -0.138027 0.958663 0.822877 0.063 Uiso 1 1 calc R U . . .
HK H -0.190036 1.047108 0.832886 0.063 Uiso 1 1 calc R U . . .
C03B C -0.087(2) 0.822(2) 0.6144(12) 0.058(6) Uani 1 1 d . U . . .
H03Y H -0.101442 0.808987 0.650036 0.086 Uiso 1 1 calc R U . . .
HL H -0.119806 0.874657 0.598038 0.086 Uiso 1 1 calc R U . . .
HM H -0.021247 0.831240 0.620290 0.086 Uiso 1 1 calc R U . . .
C03C C -0.2229(19) 0.5971(16) 0.2595(10) 0.048(6) Uani 1 1 d . U . . .
H03Z H -0.191615 0.606895 0.229766 0.072 Uiso 1 1 calc R U . . .
HN H -0.264998 0.646161 0.260235 0.072 Uiso 1 1 calc R U . . .
HO H -0.257108 0.541527 0.252881 0.072 Uiso 1 1 calc R U . . .
C03D C -0.223(2) 0.712(2) 0.5702(13) 0.057(6) Uani 1 1 d . U . . .
H03 H -0.244533 0.665872 0.542619 0.086 Uiso 1 1 calc R U . . .
HP H -0.260678 0.765222 0.560309 0.086 Uiso 1 1 calc R U . . .
HQ H -0.227206 0.691273 0.606810 0.086 Uiso 1 1 calc R U . . .
C03E C 0.3564(14) 0.5379(15) 0.9583(8) 0.033(3) Uani 1 1 d . U . . .
C03G C 0.6478(17) 0.6521(15) 1.0758(10) 0.044(5) Uani 1 1 d . U . . .
H03C H 0.627655 0.638797 1.109584 0.065 Uiso 1 1 calc R U . . .
H03D H 0.607661 0.696815 1.054123 0.065 Uiso 1 1 calc R U . . .
H03E H 0.710439 0.674544 1.085865 0.065 Uiso 1 1 calc R U . . .
C03H C 0.095(2) 0.431(2) 0.5161(14) 0.070(7) Uani 1 1 d . U . . .
H2 H 0.146570 0.402614 0.505473 0.105 Uiso 1 1 calc R U . . .
HR H 0.046087 0.441647 0.482922 0.105 Uiso 1 1 calc R U . . .
HS H 0.072588 0.392197 0.541528 0.105 Uiso 1 1 calc R U . . .
C03I C 0.3866(15) 0.3325(19) 1.1182(9) 0.040(5) Uani 1 1 d . U . . .
H03F H 0.386430 0.282001 1.142830 0.060 Uiso 1 1 calc R U . . .
H03G H 0.324298 0.344318 1.096834 0.060 Uiso 1 1 calc R U . . .
H03H H 0.410515 0.384741 1.140252 0.060 Uiso 1 1 calc R U . . .
C03J C 0.2746(14) 0.5955(17) 0.9559(8) 0.034(5) Uani 1 1 d . U . . .
H03I H 0.291361 0.657585 0.952776 0.051 Uiso 1 1 calc R U . . .
H03J H 0.253052 0.587389 0.989722 0.051 Uiso 1 1 calc R U . . .
H03K H 0.226135 0.579149 0.923599 0.051 Uiso 1 1 calc R U . . .
C03K C -0.2870(19) 0.4908(19) 0.7431(12) 0.059(4) Uani 1 1 d . U . . .
H03U H -0.259537 0.462298 0.777096 0.071 Uiso 1 1 calc R U . . .
C03L C -0.149(2) 0.5919(18) 0.3178(11) 0.055(5) Uani 1 1 d . U . . .
H3 H -0.154286 0.534113 0.335589 0.066 Uiso 1 1 calc R U . . .
HT H -0.087122 0.596733 0.311704 0.066 Uiso 1 1 calc R U . . .
C03M C 0.4568(16) 0.3370(18) 0.7574(9) 0.044(5) Uani 1 1 d . U . . .
H03L H 0.391843 0.346964 0.740897 0.066 Uiso 1 1 calc R U . . .
H03M H 0.469023 0.273324 0.760065 0.066 Uiso 1 1 calc R U . . .
H03N H 0.492965 0.364495 0.734076 0.066 Uiso 1 1 calc R U . . .
C03N C 0.1135(15) 0.8668(16) 0.9604(10) 0.038(3) Uani 1 1 d . U . . .
C03R C 0.473(2) 0.201(2) 1.0702(12) 0.066(7) Uani 1 1 d . U . . .
H03O H 0.485377 0.191046 1.033849 0.099 Uiso 1 1 calc R U . . .
H03P H 0.420194 0.165756 1.073586 0.099 Uiso 1 1 calc R U . . .
H03Q H 0.526076 0.184529 1.099398 0.099 Uiso 1 1 calc R U . . .
C040 C -0.338(2) 0.440(2) 0.5397(12) 0.059(6) Uani 1 1 d . U . . .
H04A H -0.281787 0.459624 0.530352 0.089 Uiso 1 1 calc R U . . .
H04B H -0.367594 0.394820 0.512840 0.089 Uiso 1 1 calc R U . . .
H04C H -0.323066 0.413775 0.576978 0.089 Uiso 1 1 calc R U . . .
C12 C 0.089(2) 1.207(2) 1.0666(14) 0.070(7) Uani 1 1 d . U . . .
H12A H 0.031615 1.210997 1.037855 0.106 Uiso 1 1 calc R U . . .
H12B H 0.136903 1.238487 1.054372 0.106 Uiso 1 1 calc R U . . .
H12C H 0.080168 1.233384 1.100971 0.106 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'
Cl Cl 0.1484 0.1585 '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
N00I Pd01 Cl07 100.1(5) . . ?
N00O Pd01 Cl07 178.3(5) . . ?
N00O Pd01 N00I 78.2(6) . . ?
C01N Pd01 Cl07 87.1(7) . . ?
C01N Pd01 N00I 171.4(8) . . ?
C01N Pd01 N00O 94.5(8) . . ?
N00D Pd02 Cl08 98.3(5) . . ?
C01D Pd02 Cl08 88.8(7) . . ?
C01D Pd02 N00D 171.1(9) . . ?
N01Q Pd02 Cl08 175.9(6) . . ?
N01Q Pd02 N00D 78.6(8) . . ?
N01Q Pd02 C01D 94.7(9) . . ?
N00F Pd03 Cl06 99.8(5) . . ?
C00Q Pd03 Cl06 90.7(6) . . ?
C00Q Pd03 N00F 167.5(8) . . ?
C00Q Pd03 N02Z 93.6(9) . . ?
N02Z Pd03 Cl06 175.3(6) . . ?
N02Z Pd03 N00F 76.2(7) . . ?
N00R Pd04 Cl05 97.6(5) . . ?
C013 Pd04 Cl05 88.1(8) . . ?
C013 Pd04 N00R 171.4(9) . . ?
C013 Pd04 N021 96.2(10) . . ?
N021 Pd04 Cl05 175.7(6) . . ?
N021 Pd04 N00R 78.2(8) . . ?
C00M N00D Pd02 127.2(14) . . ?
C017 N00D Pd02 113.8(15) . . ?
C017 N00D C00M 117.4(19) . . ?
C00S N00F Pd03 115.0(15) . . ?
C00S N00F C00T 119.4(18) . . ?
C00T N00F Pd03 124.7(13) . . ?
C01J C00G H00G 109.0 . . ?
C01J C00G C03B 111.1(19) . . ?
C01J C00G C03D 110.4(19) . . ?
C03B C00G H00G 109.0 . . ?
C03D C00G H00G 109.0 . . ?
C03D C00G C03B 108(2) . . ?
C01M N00I Pd01 125.3(13) . . ?
C029 N00I Pd01 110.6(14) . . ?
C029 N00I C01M 122.2(19) . . ?
C01V C00K N00R 122(2) . . ?
C01V C00K C036 123(2) . . ?
C036 C00K N00R 114(2) . . ?
H00A C00L H00B 109.5 . . ?
H00A C00L H00C 109.5 . . ?
H00B C00L H00C 109.5 . . ?
C02X C00L H00A 109.5 . . ?
C02X C00L H00B 109.5 . . ?
C02X C00L H00C 109.5 . . ?
N00D C00M C034 118.8(19) . . ?
C01H C00M N00D 126.7(19) . . ?
C01H C00M C034 114(2) . . ?
C02U C00N C00T 123(2) . . ?
C02U C00N C033 123(2) . . ?
C033 C00N C00T 113(2) . . ?
C01F N00O Pd01 122.8(15) . . ?
C03E N00O Pd01 113.6(14) . . ?
C03E N00O C01F 122.0(19) . . ?
C016 C00P H00P 105.1 . . ?
C016 C00P C01H 114(2) . . ?
C01H C00P H00P 105.1 . . ?
C02H C00P H00P 105.1 . . ?
C02H C00P C016 109(2) . . ?
C02H C00P C01H 118(2) . . ?
Pd03 C00Q H00Q 105.9 . . ?
C022 C00Q Pd03 105.8(16) . . ?
C022 C00Q H00Q 105.9 . . ?
C03L C00Q Pd03 112.8(19) . . ?
C03L C00Q H00Q 105.9 . . ?
C03L C00Q C022 119(2) . . ?
C00K N00R Pd04 126.4(15) . . ?
C01O N00R Pd04 109.1(16) . . ?
C01O N00R C00K 123(2) . . ?
N00F C00S C01C 126(2) . . ?
N00F C00S C02A 116.6(19) . . ?
C01C C00S C02A 117.0(18) . . ?
N00F C00T C00N 114.0(18) . . ?
C01J C00T N00F 119.0(18) . . ?
C01J C00T C00N 126.9(19) . . ?
C01A C00U H00U 121.2 . . ?
C01A C00U C02D 118(2) . . ?
C02D C00U H00U 121.2 . . ?
C01V C00V H00V 105.1 . . ?
C01V C00V C12 115(2) . . ?
C02S C00V H00V 105.1 . . ?
C02S C00V C01V 113(2) . . ?
C02S C00V C12 112(2) . . ?
C12 C00V H00V 105.1 . . ?
C012 C00W C01U 116(2) . . ?
N01Q C00W C012 128(2) . . ?
N01Q C00W C01U 116(2) . . ?
H00D C00Y H00E 109.5 . . ?
H00D C00Y H00F 109.5 . . ?
H00E C00Y H00F 109.5 . . ?
C017 C00Y H00D 109.5 . . ?
C017 C00Y H00E 109.5 . . ?
C017 C00Y H00F 109.5 . . ?
C01F C00Z C035 123(2) . . ?
C01R C00Z C01F 116(2) . . ?
C01R C00Z C035 120(2) . . ?
C01K C010 H010 120.6 . . ?
C036 C010 H010 120.6 . . ?
C036 C010 C01K 119(2) . . ?
C01K C011 H011 118.5 . . ?
C01K C011 C01V 123(2) . . ?
C01V C011 H011 118.5 . . ?
C00W C012 H012 114.1 . . ?
C01T C012 C00W 132(2) . . ?
C01T C012 H012 114.1 . . ?
Pd04 C013 H013 107.6 . . ?
C024 C013 Pd04 108.0(15) . . ?
C024 C013 H013 107.6 . . ?
C03A C013 Pd04 110.7(17) . . ?
C03A C013 H013 107.6 . . ?
C03A C013 C024 115(2) . . ?
C02F C014 H014 120.6 . . ?
C02L C014 H014 120.6 . . ?
C02L C014 C02F 119(2) . . ?
H01O C015 H01Q 109.5 . . ?
H01O C015 H01U 109.5 . . ?
H01Q C015 H01U 109.5 . . ?
C02J C015 H01O 109.5 . . ?
C02J C015 H01Q 109.5 . . ?
C02J C015 H01U 109.5 . . ?
C00P C016 H01A 109.5 . . ?
C00P C016 H01B 109.5 . . ?
C00P C016 H01C 109.5 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
N00D C017 C00Y 128(2) . . ?
N00D C017 C037 115(2) . . ?
C00Y C017 C037 116(2) . . ?
C01M C018 C02G 124.0(18) . . ?
C02Q C018 C01M 119(2) . . ?
C02Q C018 C02G 117(2) . . ?
H01V C019 H01W 109.5 . . ?
H01V C019 H01X 109.5 . . ?
H01W C019 H01X 109.5 . . ?
C02J C019 H01V 109.5 . . ?
C02J C019 H01W 109.5 . . ?
C02J C019 H01X 109.5 . . ?
C00U C01A C01X 122(2) . . ?
C00U C01A C024 117(2) . . ?
C01X C01A C024 120(2) . . ?
C01J C01B H01I 120.8 . . ?
C01S C01B H01I 120.8 . . ?
C01S C01B C01J 118(2) . . ?
C00S C01C H01J 109.5 . . ?
C00S C01C H01K 109.5 . . ?
C00S C01C H01L 109.5 . . ?
H01J C01C H01K 109.5 . . ?
H01J C01C H01L 109.5 . . ?
H01K C01C H01L 109.5 . . ?
Pd02 C01D H01D 107.6 . . ?
C01L C01D Pd02 115.1(17) . . ?
C01L C01D H01D 107.6 . . ?
C01L C01D C027 111.0(19) . . ?
C027 C01D Pd02 107.7(15) . . ?
C027 C01D H01D 107.6 . . ?
C01H C01E H01E 120.6 . . ?
C01H C01E C020 119(2) . . ?
C020 C01E H01E 120.6 . . ?
C00Z C01F N00O 114(2) . . ?
C01Z C01F N00O 126(2) . . ?
C01Z C01F C00Z 119(2) . . ?
C02L C01G H01G 106.6 . . ?
C02L C01G C03I 110(2) . . ?
C02L C01G C03R 111(2) . . ?
C03I C01G H01G 106.6 . . ?
C03I C01G C03R 116(2) . . ?
C03R C01G H01G 106.6 . . ?
C00M C01H C00P 120.0(19) . . ?
C00M C01H C01E 127(2) . . ?
C01E C01H C00P 112.9(18) . . ?
C01P C01I H01M 117.5 . . ?
C01P C01I C026 125(2) . . ?
C026 C01I H01M 117.5 . . ?
C00T C01J C00G 121.4(18) . . ?
C00T C01J C01B 118(2) . . ?
C01B C01J C00G 120.8(19) . . ?
C010 C01K H01 122.5 . . ?
C011 C01K C010 115(2) . . ?
C011 C01K H01 122.5 . . ?
C01D C01L H01F 108.1 . . ?
C01D C01L H01H 108.1 . . ?
C01D C01L C039 117(2) . . ?
H01F C01L H01H 107.3 . . ?
C039 C01L H01F 108.1 . . ?
C039 C01L H01H 108.1 . . ?
C018 C01M N00I 112.6(18) . . ?
C02L C01M N00I 123.1(19) . . ?
C02L C01M C018 124.1(19) . . ?
Pd01 C01N H01N 105.4 . . ?
C02I C01N Pd01 122.5(18) . . ?
C02I C01N H01N 105.4 . . ?
C02I C01N C035 105.7(18) . . ?
C035 C01N Pd01 111.1(15) . . ?
C035 C01N H01N 105.4 . . ?
N00R C01O C02C 126(2) . . ?
N00R C01O C03N 119(2) . . ?
C02C C01O C03N 114.6(19) . . ?
C01I C01P H01P 123.1 . . ?
C01I C01P C01Y 114(2) . . ?
C01Y C01P H01P 123.1 . . ?
C00W N01Q Pd02 125.0(17) . . ?
C00W N01Q C037 121(2) . . ?
C037 N01Q Pd02 113.8(15) . . ?
C00Z C01R H01R 116.6 . . ?
C00Z C01R C025 127(3) . . ?
C025 C01R H01R 116.6 . . ?
C01B C01S H01S 116.8 . . ?
C01B C01S C033 126(2) . . ?
C033 C01S H01S 116.8 . . ?
C012 C01T H01T 125.7 . . ?
C012 C01T C03K 109(2) . . ?
C03K C01T H01T 125.7 . . ?
C00W C01U C027 124(2) . . ?
C02B C01U C00W 116(2) . . ?
C02B C01U C027 120(2) . . ?
C00K C01V C00V 125(2) . . ?
C00K C01V C011 117(2) . . ?
C011 C01V C00V 117(2) . . ?
C01A C01X C030 116(2) . . ?
N021 C01X C01A 122(2) . . ?
N021 C01X C030 122(2) . . ?
C01P C01Y H01Y 118.1 . . ?
C02E C01Y C01P 124(3) . . ?
C02E C01Y H01Y 118.1 . . ?
C01F C01Z H01Z 117.1 . . ?
C02P C01Z C01F 126(3) . . ?
C02P C01Z H01Z 117.1 . . ?
C01E C020 H020 122.2 . . ?
C01E C020 C02Y 116(2) . . ?
C02Y C020 H020 122.2 . . ?
C01X N021 Pd04 120.3(16) . . ?
C03N N021 Pd04 120.1(15) . . ?
C03N N021 C01X 119.2(19) . . ?
C00Q C022 H02V 109.1 . . ?
C00Q C022 H02W 109.1 . . ?
H02V C022 H02W 107.9 . . ?
C02K C022 C00Q 112(2) . . ?
C02K C022 H02V 109.1 . . ?
C02K C022 H02W 109.1 . . ?
H4 C023 H 109.5 . . ?
H4 C023 HA 109.5 . . ?
H C023 HA 109.5 . . ?
C03N C023 H4 109.5 . . ?
C03N C023 H 109.5 . . ?
C03N C023 HA 109.5 . . ?
C013 C024 H5 109.7 . . ?
C013 C024 HB 109.7 . . ?
C01A C024 C013 110(2) . . ?
C01A C024 H5 109.7 . . ?
C01A C024 HB 109.7 . . ?
H5 C024 HB 108.2 . . ?
C01R C025 H025 124.2 . . ?
C01R C025 C02P 112(2) . . ?
C02P C025 H025 124.2 . . ?
C02K C026 C01I 114(2) . . ?
N02Z C026 C01I 125(2) . . ?
N02Z C026 C02K 121(2) . . ?
C01D C027 H02K 110.4 . . ?
C01D C027 H02L 110.4 . . ?
C01U C027 C01D 106.6(19) . . ?
C01U C027 H02K 110.4 . . ?
C01U C027 H02L 110.4 . . ?
H02K C027 H02L 108.6 . . ?
H02A C028 H02B 109.5 . . ?
H02A C028 H02C 109.5 . . ?
H02B C028 H02C 109.5 . . ?
C029 C028 H02A 109.5 . . ?
C029 C028 H02B 109.5 . . ?
C029 C028 H02C 109.5 . . ?
N00I C029 C028 121.6(19) . . ?
N00I C029 C03E 118.9(19) . . ?
C03E C029 C028 118.5(18) . . ?
N02Z C02A C00S 112.1(18) . . ?
N02Z C02A C038 132(2) . . ?
C038 C02A C00S 115(2) . . ?
C01U C02B H02M 121.3 . . ?
C03K C02B C01U 117(3) . . ?
C03K C02B H02M 121.3 . . ?
C01O C02C H6 109.5 . . ?
C01O C02C HC 109.5 . . ?
C01O C02C HD 109.5 . . ?
H6 C02C HC 109.5 . . ?
H6 C02C HD 109.5 . . ?
HC C02C HD 109.5 . . ?
C00U C02D H7 118.7 . . ?
C00U C02D C02N 123(3) . . ?
C02N C02D H7 118.7 . . ?
C01Y C02E H02Z 117.5 . . ?
C01Y C02E C02K 125(2) . . ?
C02K C02E H02Z 117.5 . . ?
C014 C02F H02F 119.2 . . ?
C02Q C02F C014 122(2) . . ?
C02Q C02F H02F 119.2 . . ?
C018 C02G H02G 106.2 . . ?
C018 C02G C03G 109.3(17) . . ?
C02T C02G C018 111.3(18) . . ?
C02T C02G H02G 106.2 . . ?
C02T C02G C03G 116.9(19) . . ?
C03G C02G H02G 106.2 . . ?
C00P C02H H02N 109.5 . . ?
C00P C02H H02O 109.5 . . ?
C00P C02H H02R 109.5 . . ?
H02N C02H H02O 109.5 . . ?
H02N C02H H02R 109.5 . . ?
H02O C02H H02R 109.5 . . ?
C01N C02I H02D 106.9 . . ?
C01N C02I H02E 106.9 . . ?
C01N C02I C03M 122(2) . . ?
H02D C02I H02E 106.7 . . ?
C03M C02I H02D 106.9 . . ?
C03M C02I H02E 106.9 . . ?
C015 C02J C019 109(2) . . ?
C015 C02J H8 106.9 . . ?
C015 C02J C036 113(2) . . ?
C019 C02J H8 106.9 . . ?
C019 C02J C036 114(2) . . ?
C036 C02J H8 106.9 . . ?
C026 C02K C022 118(2) . . ?
C026 C02K C02E 118(2) . . ?
C02E C02K C022 124(2) . . ?
C014 C02L C01G 118(2) . . ?
C014 C02L C01M 119(2) . . ?
C01M C02L C01G 122(2) . . ?
C02D C02N H9 121.1 . . ?
C030 C02N C02D 118(3) . . ?
C030 C02N H9 121.1 . . ?
C01Z C02P C025 119(3) . . ?
C01Z C02P H02P 120.3 . . ?
C025 C02P H02P 120.3 . . ?
C018 C02Q C02F 117(2) . . ?
C018 C02Q H02Q 121.7 . . ?
C02F C02Q H02Q 121.7 . . ?
H02 C02R HE 109.5 . . ?
H02 C02R HF 109.5 . . ?
HE C02R HF 109.5 . . ?
C02U C02R H02 109.5 . . ?
C02U C02R HE 109.5 . . ?
C02U C02R HF 109.5 . . ?
C00V C02S H10 109.5 . . ?
C00V C02S HG 109.5 . . ?
C00V C02S HH 109.5 . . ?
H10 C02S HG 109.5 . . ?
H10 C02S HH 109.5 . . ?
HG C02S HH 109.5 . . ?
C02G C02T H02H 109.5 . . ?
C02G C02T H02I 109.5 . . ?
C02G C02T H02J 109.5 . . ?
H02H C02T H02I 109.5 . . ?
H02H C02T H02J 109.5 . . ?
H02I C02T H02J 109.5 . . ?
C00N C02U C02R 119(2) . . ?
C00N C02U H1 105.1 . . ?
C00N C02U C03H 108(2) . . ?
C02R C02U H1 105.1 . . ?
C02R C02U C03H 114(2) . . ?
C03H C02U H1 105.1 . . ?
H02S C02V H02T 109.5 . . ?
H02S C02V H02U 109.5 . . ?
H02T C02V H02U 109.5 . . ?
C02X C02V H02S 109.5 . . ?
C02X C02V H02T 109.5 . . ?
C02X C02V H02U 109.5 . . ?
C00L C02X C02V 107(2) . . ?
C00L C02X H02X 108.2 . . ?
C00L C02X C034 108.7(19) . . ?
C02V C02X H02X 108.2 . . ?
C02V C02X C034 116.0(19) . . ?
C034 C02X H02X 108.2 . . ?
C020 C02Y H02Y 120.3 . . ?
C034 C02Y C020 119(2) . . ?
C034 C02Y H02Y 120.3 . . ?
C026 N02Z Pd03 121.0(17) . . ?
C02A N02Z Pd03 118.1(15) . . ?
C02A N02Z C026 121(2) . . ?
C01X C030 H030 118.9 . . ?
C02N C030 C01X 122(3) . . ?
C02N C030 H030 118.9 . . ?
H11 C031 HI 109.5 . . ?
H11 C031 HJ 109.5 . . ?
HI C031 HJ 109.5 . . ?
C03A C031 H11 109.5 . . ?
C03A C031 HI 109.5 . . ?
C03A C031 HJ 109.5 . . ?
C00N C033 H033 121.6 . . ?
C01S C033 C00N 117(2) . . ?
C01S C033 H033 121.6 . . ?
C00M C034 C02X 116(2) . . ?
C02Y C034 C00M 125(2) . . ?
C02Y C034 C02X 119(2) . . ?
C00Z C035 H03A 109.3 . . ?
C00Z C035 H03B 109.3 . . ?
C01N C035 C00Z 112(2) . . ?
C01N C035 H03A 109.3 . . ?
C01N C035 H03B 109.3 . . ?
H03A C035 H03B 107.9 . . ?
C00K C036 C02J 122(2) . . ?
C010 C036 C00K 121(3) . . ?
C010 C036 C02J 116(2) . . ?
C017 C037 C040 121(2) . . ?
N01Q C037 C017 116(2) . . ?
N01Q C037 C040 123(2) . . ?
C02A C038 H03V 109.5 . . ?
C02A C038 H03W 109.5 . . ?
C02A C038 H03X 109.5 . . ?
H03V C038 H03W 109.5 . . ?
H03V C038 H03X 109.5 . . ?
H03W C038 H03X 109.5 . . ?
C01L C039 H03R 109.5 . . ?
C01L C039 H03S 109.5 . . ?
C01L C039 H03T 109.5 . . ?
H03R C039 H03S 109.5 . . ?
H03R C039 H03T 109.5 . . ?
H03S C039 H03T 109.5 . . ?
C013 C03A H12 109.2 . . ?
C013 C03A HK 109.2 . . ?
C031 C03A C013 112(2) . . ?
C031 C03A H12 109.2 . . ?
C031 C03A HK 109.2 . . ?
H12 C03A HK 107.9 . . ?
C00G C03B H03Y 109.5 . . ?
C00G C03B HL 109.5 . . ?
C00G C03B HM 109.5 . . ?
H03Y C03B HL 109.5 . . ?
H03Y C03B HM 109.5 . . ?
HL C03B HM 109.5 . . ?
H03Z C03C HN 109.5 . . ?
H03Z C03C HO 109.5 . . ?
HN C03C HO 109.5 . . ?
C03L C03C H03Z 109.5 . . ?
C03L C03C HN 109.5 . . ?
C03L C03C HO 109.5 . . ?
C00G C03D H03 109.5 . . ?
C00G C03D HP 109.5 . . ?
C00G C03D HQ 109.5 . . ?
H03 C03D HP 109.5 . . ?
H03 C03D HQ 109.5 . . ?
HP C03D HQ 109.5 . . ?
N00O C03E C029 116.7(18) . . ?
N00O C03E C03J 121.0(18) . . ?
C029 C03E C03J 121.0(18) . . ?
C02G C03G H03C 109.5 . . ?
C02G C03G H03D 109.5 . . ?
C02G C03G H03E 109.5 . . ?
H03C C03G H03D 109.5 . . ?
H03C C03G H03E 109.5 . . ?
H03D C03G H03E 109.5 . . ?
C02U C03H H2 109.5 . . ?
C02U C03H HR 109.5 . . ?
C02U C03H HS 109.5 . . ?
H2 C03H HR 109.5 . . ?
H2 C03H HS 109.5 . . ?
HR C03H HS 109.5 . . ?
C01G C03I H03F 109.5 . . ?
C01G C03I H03G 109.5 . . ?
C01G C03I H03H 109.5 . . ?
H03F C03I H03G 109.5 . . ?
H03F C03I H03H 109.5 . . ?
H03G C03I H03H 109.5 . . ?
C03E C03J H03I 109.5 . . ?
C03E C03J H03J 109.5 . . ?
C03E C03J H03K 109.5 . . ?
H03I C03J H03J 109.5 . . ?
H03I C03J H03K 109.5 . . ?
H03J C03J H03K 109.5 . . ?
C01T C03K H03U 116.1 . . ?
C02B C03K C01T 128(3) . . ?
C02B C03K H03U 116.1 . . ?
C00Q C03L C03C 110(2) . . ?
C00Q C03L H3 109.6 . . ?
C00Q C03L HT 109.6 . . ?
C03C C03L H3 109.6 . . ?
C03C C03L HT 109.6 . . ?
H3 C03L HT 108.1 . . ?
C02I C03M H03L 109.5 . . ?
C02I C03M H03M 109.5 . . ?
C02I C03M H03N 109.5 . . ?
H03L C03M H03M 109.5 . . ?
H03L C03M H03N 109.5 . . ?
H03M C03M H03N 109.5 . . ?
N021 C03N C01O 111.4(18) . . ?
N021 C03N C023 129(2) . . ?
C023 C03N C01O 119(2) . . ?
C01G C03R H03O 109.5 . . ?
C01G C03R H03P 109.5 . . ?
C01G C03R H03Q 109.5 . . ?
H03O C03R H03P 109.5 . . ?
H03O C03R H03Q 109.5 . . ?
H03P C03R H03Q 109.5 . . ?
C037 C040 H04A 109.5 . . ?
C037 C040 H04B 109.5 . . ?
C037 C040 H04C 109.5 . . ?
H04A C040 H04B 109.5 . . ?
H04A C040 H04C 109.5 . . ?
H04B C040 H04C 109.5 . . ?
C00V C12 H12A 109.5 . . ?
C00V C12 H12B 109.5 . . ?
C00V C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
Pd01 Cl07 2.299(6) . ?
Pd01 N00I 2.190(18) . ?
Pd01 N00O 2.038(19) . ?
Pd01 C01N 1.94(2) . ?
Pd02 Cl08 2.317(6) . ?
Pd02 N00D 2.148(18) . ?
Pd02 C01D 2.04(2) . ?
Pd02 N01Q 2.04(2) . ?
Pd03 Cl06 2.327(6) . ?
Pd03 N00F 2.170(17) . ?
Pd03 C00Q 2.03(2) . ?
Pd03 N02Z 2.07(2) . ?
Pd04 Cl05 2.318(6) . ?
Pd04 N00R 2.21(2) . ?
Pd04 C013 2.02(2) . ?
Pd04 N021 2.041(18) . ?
N00D C00M 1.41(3) . ?
N00D C017 1.30(3) . ?
N00F C00S 1.25(3) . ?
N00F C00T 1.50(3) . ?
C00G H00G 1.0000 . ?
C00G C01J 1.58(3) . ?
C00G C03B 1.67(4) . ?
C00G C03D 1.61(4) . ?
N00I C01M 1.46(3) . ?
N00I C029 1.28(3) . ?
C00K N00R 1.39(3) . ?
C00K C01V 1.32(4) . ?
C00K C036 1.38(4) . ?
C00L H00A 0.9800 . ?
C00L H00B 0.9800 . ?
C00L H00C 0.9800 . ?
C00L C02X 1.50(3) . ?
C00M C01H 1.30(3) . ?
C00M C034 1.46(3) . ?
C00N C00T 1.50(3) . ?
C00N C02U 1.32(3) . ?
C00N C033 1.47(3) . ?
N00O C01F 1.44(3) . ?
N00O C03E 1.38(3) . ?
C00P H00P 1.0000 . ?
C00P C016 1.49(3) . ?
C00P C01H 1.60(3) . ?
C00P C02H 1.46(3) . ?
C00Q H00Q 1.0000 . ?
C00Q C022 1.50(3) . ?
C00Q C03L 1.41(4) . ?
N00R C01O 1.31(3) . ?
C00S C01C 1.54(3) . ?
C00S C02A 1.55(3) . ?
C00T C01J 1.36(3) . ?
C00U H00U 0.9500 . ?
C00U C01A 1.39(4) . ?
C00U C02D 1.39(4) . ?
C00V H00V 1.0000 . ?
C00V C01V 1.56(3) . ?
C00V C02S 1.45(3) . ?
C00V C12 1.59(4) . ?
C00W C012 1.40(3) . ?
C00W N01Q 1.37(3) . ?
C00W C01U 1.48(3) . ?
C00Y H00D 0.9800 . ?
C00Y H00E 0.9800 . ?
C00Y H00F 0.9800 . ?
C00Y C017 1.47(3) . ?
C00Z C01F 1.41(4) . ?
C00Z C01R 1.39(3) . ?
C00Z C035 1.58(4) . ?
C010 H010 0.9500 . ?
C010 C01K 1.50(4) . ?
C010 C036 1.36(4) . ?
C011 H011 0.9500 . ?
C011 C01K 1.36(3) . ?
C011 C01V 1.46(3) . ?
C012 H012 0.9500 . ?
C012 C01T 1.28(3) . ?
C013 H013 1.0000 . ?
C013 C024 1.59(3) . ?
C013 C03A 1.54(4) . ?
C014 H014 0.9500 . ?
C014 C02F 1.47(3) . ?
C014 C02L 1.34(3) . ?
C015 H01O 0.9800 . ?
C015 H01Q 0.9800 . ?
C015 H01U 0.9800 . ?
C015 C02J 1.49(3) . ?
C016 H01A 0.9800 . ?
C016 H01B 0.9800 . ?
C016 H01C 0.9800 . ?
C017 C037 1.49(3) . ?
C018 C01M 1.44(3) . ?
C018 C02G 1.52(3) . ?
C018 C02Q 1.37(3) . ?
C019 H01V 0.9800 . ?
C019 H01W 0.9800 . ?
C019 H01X 0.9800 . ?
C019 C02J 1.58(4) . ?
C01A C01X 1.41(3) . ?
C01A C024 1.54(3) . ?
C01B H01I 0.9500 . ?
C01B C01J 1.43(3) . ?
C01B C01S 1.36(3) . ?
C01C H01J 0.9800 . ?
C01C H01K 0.9800 . ?
C01C H01L 0.9800 . ?
C01D H01D 1.0000 . ?
C01D C01L 1.41(3) . ?
C01D C027 1.58(3) . ?
C01E H01E 0.9500 . ?
C01E C01H 1.37(3) . ?
C01E C020 1.41(3) . ?
C01F C01Z 1.38(4) . ?
C01G H01G 1.0000 . ?
C01G C02L 1.41(3) . ?
C01G C03I 1.59(3) . ?
C01G C03R 1.70(4) . ?
C01I H01M 0.9500 . ?
C01I C01P 1.439(10) . ?
C01I C026 1.50(3) . ?
C01K H01 0.9500 . ?
C01L H01F 0.9900 . ?
C01L H01H 0.9900 . ?
C01L C039 1.55(3) . ?
C01M C02L 1.39(3) . ?
C01N H01N 1.0000 . ?
C01N C02I 1.44(3) . ?
C01N C035 1.58(3) . ?
C01O C02C 1.44(3) . ?
C01O C03N 1.56(3) . ?
C01P H01P 0.9500 . ?
C01P C01Y 1.44(3) . ?
N01Q C037 1.39(3) . ?
C01R H01R 0.9500 . ?
C01R C025 1.39(4) . ?
C01S H01S 0.9500 . ?
C01S C033 1.46(3) . ?
C01T H01T 0.9500 . ?
C01T C03K 1.49(4) . ?
C01U C027 1.57(3) . ?
C01U C02B 1.45(3) . ?
C01X N021 1.39(3) . ?
C01X C030 1.48(4) . ?
C01Y H01Y 0.9500 . ?
C01Y C02E 1.26(3) . ?
C01Z H01Z 0.9500 . ?
C01Z C02P 1.27(4) . ?
C020 H020 0.9500 . ?
C020 C02Y 1.50(3) . ?
N021 C03N 1.31(3) . ?
C022 H02V 0.9900 . ?
C022 H02W 0.9900 . ?
C022 C02K 1.48(3) . ?
C023 H4 0.9800 . ?
C023 H 0.9800 . ?
C023 HA 0.9800 . ?
C023 C03N 1.43(3) . ?
C024 H5 0.9900 . ?
C024 HB 0.9900 . ?
C025 H025 0.9500 . ?
C025 C02P 1.56(4) . ?
C026 C02K 1.44(3) . ?
C026 N02Z 1.34(3) . ?
C027 H02K 0.9900 . ?
C027 H02L 0.9900 . ?
C028 H02A 0.9800 . ?
C028 H02B 0.9800 . ?
C028 H02C 0.9800 . ?
C028 C029 1.54(3) . ?
C029 C03E 1.42(3) . ?
C02A N02Z 1.34(3) . ?
C02A C038 1.40(3) . ?
C02B H02M 0.9500 . ?
C02B C03K 1.29(4) . ?
C02C H6 0.9800 . ?
C02C HC 0.9800 . ?
C02C HD 0.9800 . ?
C02D H7 0.9500 . ?
C02D C02N 1.42(4) . ?
C02E H02Z 0.9500 . ?
C02E C02K 1.47(4) . ?
C02F H02F 0.9500 . ?
C02F C02Q 1.46(4) . ?
C02G H02G 1.0000 . ?
C02G C02T 1.52(3) . ?
C02G C03G 1.57(3) . ?
C02H H02N 0.9800 . ?
C02H H02O 0.9800 . ?
C02H H02R 0.9800 . ?
C02I H02D 0.9900 . ?
C02I H02E 0.9900 . ?
C02I C03M 1.45(3) . ?
C02J H8 1.0000 . ?
C02J C036 1.61(4) . ?
C02N H9 0.9500 . ?
C02N C030 1.32(4) . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02R H02 0.9800 . ?
C02R HE 0.9800 . ?
C02R HF 0.9800 . ?
C02R C02U 1.56(3) . ?
C02S H10 0.9800 . ?
C02S HG 0.9800 . ?
C02S HH 0.9800 . ?
C02T H02H 0.9800 . ?
C02T H02I 0.9800 . ?
C02T H02J 0.9800 . ?
C02U H1 1.0000 . ?
C02U C03H 1.64(4) . ?
C02V H02S 0.9800 . ?
C02V H02T 0.9800 . ?
C02V H02U 0.9800 . ?
C02V C02X 1.51(3) . ?
C02X H02X 1.0000 . ?
C02X C034 1.54(3) . ?
C02Y H02Y 0.9500 . ?
C02Y C034 1.26(3) . ?
C030 H030 0.9500 . ?
C031 H11 0.9800 . ?
C031 HI 0.9800 . ?
C031 HJ 0.9800 . ?
C031 C03A 1.53(3) . ?
C033 H033 0.9500 . ?
C035 H03A 0.9900 . ?
C035 H03B 0.9900 . ?
C037 C040 1.55(3) . ?
C038 H03V 0.9800 . ?
C038 H03W 0.9800 . ?
C038 H03X 0.9800 . ?
C039 H03R 0.9800 . ?
C039 H03S 0.9800 . ?
C039 H03T 0.9800 . ?
C03A H12 0.9900 . ?
C03A HK 0.9900 . ?
C03B H03Y 0.9800 . ?
C03B HL 0.9800 . ?
C03B HM 0.9800 . ?
C03C H03Z 0.9800 . ?
C03C HN 0.9800 . ?
C03C HO 0.9800 . ?
C03C C03L 1.60(4) . ?
C03D H03 0.9800 . ?
C03D HP 0.9800 . ?
C03D HQ 0.9800 . ?
C03E C03J 1.50(3) . ?
C03G H03C 0.9800 . ?
C03G H03D 0.9800 . ?
C03G H03E 0.9800 . ?
C03H H2 0.9800 . ?
C03H HR 0.9800 . ?
C03H HS 0.9800 . ?
C03I H03F 0.9800 . ?
C03I H03G 0.9800 . ?
C03I H03H 0.9800 . ?
C03J H03I 0.9800 . ?
C03J H03J 0.9800 . ?
C03J H03K 0.9800 . ?
C03K H03U 0.9500 . ?
C03L H3 0.9900 . ?
C03L HT 0.9900 . ?
C03M H03L 0.9800 . ?
C03M H03M 0.9800 . ?
C03M H03N 0.9800 . ?
C03R H03O 0.9800 . ?
C03R H03P 0.9800 . ?
C03R H03Q 0.9800 . ?
C040 H04A 0.9800 . ?
C040 H04B 0.9800 . ?
C040 H04C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
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
Pd01 N00I C01M C018 98.2(19) . . . . ?
Pd01 N00I C01M C02L -77(3) . . . . ?
Pd01 N00I C029 C028 176.0(16) . . . . ?
Pd01 N00I C029 C03E -16(3) . . . . ?
Pd01 N00O C01F C00Z 50(3) . . . . ?
Pd01 N00O C01F C01Z -132(2) . . . . ?
Pd01 N00O C03E C029 -1(3) . . . . ?
Pd01 N00O C03E C03J -168.1(18) . . . . ?
Pd01 C01N C02I C03M 180.0(18) . . . . ?
Pd01 C01N C035 C00Z 66(2) . . . . ?
Pd02 N00D C00M C01H -75(3) . . . . ?
Pd02 N00D C00M C034 98(2) . . . . ?
Pd02 N00D C017 C00Y 176.8(19) . . . . ?
Pd02 N00D C017 C037 -13(2) . . . . ?
Pd02 C01D C01L C039 179.4(18) . . . . ?
Pd02 C01D C027 C01U 71.2(19) . . . . ?
Pd02 N01Q C037 C017 10(3) . . . . ?
Pd02 N01Q C037 C040 -170(2) . . . . ?
Pd03 N00F C00S C01C 174.2(17) . . . . ?
Pd03 N00F C00S C02A -15(3) . . . . ?
Pd03 N00F C00T C00N 97(2) . . . . ?
Pd03 N00F C00T C01J -80(2) . . . . ?
Pd03 C00Q C022 C02K 75(2) . . . . ?
Pd03 C00Q C03L C03C 174.3(16) . . . . ?
Pd04 N00R C01O C02C 173(2) . . . . ?
Pd04 N00R C01O C03N -17(3) . . . . ?
Pd04 C013 C024 C01A 68(2) . . . . ?
Pd04 C013 C03A C031 -169.0(19) . . . . ?
Pd04 N021 C03N C01O 0(3) . . . . ?
Pd04 N021 C03N C023 -168(2) . . . . ?
N00D C00M C01H C00P -9(3) . . . . ?
N00D C00M C01H C01E 180(2) . . . . ?
N00D C00M C034 C02X -1(3) . . . . ?
N00D C00M C034 C02Y -171(2) . . . . ?
N00D C017 C037 N01Q 2(3) . . . . ?
N00D C017 C037 C040 -177(2) . . . . ?
N00F C00S C02A N02Z 7(3) . . . . ?
N00F C00S C02A C038 -178(2) . . . . ?
N00F C00T C01J C00G -2(3) . . . . ?
N00F C00T C01J C01B -179.6(19) . . . . ?
N00I C01M C02L C014 179(2) . . . . ?
N00I C01M C02L C01G -6(3) . . . . ?
N00I C029 C03E N00O 12(3) . . . . ?
N00I C029 C03E C03J 179(2) . . . . ?
C00K N00R C01O C02C 8(4) . . . . ?
C00K N00R C01O C03N 178(2) . . . . ?
C00L C02X C034 C00M 121(2) . . . . ?
C00L C02X C034 C02Y -68(3) . . . . ?
C00M N00D C017 C00Y 10(3) . . . . ?
C00M N00D C017 C037 180.0(19) . . . . ?
C00N C00T C01J C00G -179(2) . . . . ?
C00N C00T C01J C01B 4(3) . . . . ?
N00O C01F C01Z C02P 179(3) . . . . ?
C00Q C022 C02K C026 -63(3) . . . . ?
C00Q C022 C02K C02E 115(3) . . . . ?
N00R C00K C01V C00V 2(4) . . . . ?
N00R C00K C01V C011 178(2) . . . . ?
N00R C00K C036 C010 -174(2) . . . . ?
N00R C00K C036 C02J 3(4) . . . . ?
N00R C01O C03N N021 13(3) . . . . ?
N00R C01O C03N C023 -178(2) . . . . ?
C00S N00F C00T C00N -95(2) . . . . ?
C00S N00F C00T C01J 88(3) . . . . ?
C00S C02A N02Z Pd03 5(3) . . . . ?
C00S C02A N02Z C026 -174(2) . . . . ?
C00T N00F C00S C01C 5(3) . . . . ?
C00T N00F C00S C02A 176.0(18) . . . . ?
C00T C00N C02U C02R 116(3) . . . . ?
C00T C00N C02U C03H -113(2) . . . . ?
C00T C00N C033 C01S 0(3) . . . . ?
C00U C01A C01X N021 174(2) . . . . ?
C00U C01A C01X C030 -11(4) . . . . ?
C00U C01A C024 C013 126(2) . . . . ?
C00U C02D C02N C030 10(4) . . . . ?
C00W C012 C01T C03K 6(4) . . . . ?
C00W N01Q C037 C017 -171(2) . . . . ?
C00W N01Q C037 C040 9(4) . . . . ?
C00W C01U C027 C01D -59(3) . . . . ?
C00W C01U C02B C03K -15(4) . . . . ?
C00Y C017 C037 N01Q 174(2) . . . . ?
C00Y C017 C037 C040 -6(3) . . . . ?
C00Z C01F C01Z C02P -4(5) . . . . ?
C00Z C01R C025 C02P -9(4) . . . . ?
C012 C00W N01Q Pd02 -137(2) . . . . ?
C012 C00W N01Q C037 45(4) . . . . ?
C012 C00W C01U C027 175(2) . . . . ?
C012 C00W C01U C02B 5(3) . . . . ?
C012 C01T C03K C02B -18(4) . . . . ?
C014 C02F C02Q C018 11(3) . . . . ?
C015 C02J C036 C00K -115(3) . . . . ?
C015 C02J C036 C010 62(3) . . . . ?
C016 C00P C01H C00M 131(2) . . . . ?
C016 C00P C01H C01E -57(3) . . . . ?
C017 N00D C00M C01H 90(3) . . . . ?
C017 N00D C00M C034 -97(2) . . . . ?
C018 C01M C02L C014 4(3) . . . . ?
C018 C01M C02L C01G 180(2) . . . . ?
C019 C02J C036 C00K 120(3) . . . . ?
C019 C02J C036 C010 -63(3) . . . . ?
C01A C00U C02D C02N -11(4) . . . . ?
C01A C01X N021 Pd04 38(3) . . . . ?
C01A C01X N021 C03N -149(2) . . . . ?
C01A C01X C030 C02N 10(4) . . . . ?
C01B C01S C033 C00N -3(4) . . . . ?
C01C C00S C02A N02Z 178.6(19) . . . . ?
C01C C00S C02A C038 -6(3) . . . . ?
C01E C020 C02Y C034 7(3) . . . . ?
C01F N00O C03E C029 -167(2) . . . . ?
C01F N00O C03E C03J 26(3) . . . . ?
C01F C00Z C01R C025 11(4) . . . . ?
C01F C00Z C035 C01N -46(3) . . . . ?
C01F C01Z C02P C025 5(4) . . . . ?
C01H C00M C034 C02X 174(2) . . . . ?
C01H C00M C034 C02Y 3(4) . . . . ?
C01H C01E C020 C02Y 1(3) . . . . ?
C01I C01P C01Y C02E 1(4) . . . . ?
C01I C026 C02K C022 170(2) . . . . ?
C01I C026 C02K C02E -7(3) . . . . ?
C01I C026 N02Z Pd03 -133(2) . . . . ?
C01I C026 N02Z C02A 46(4) . . . . ?
C01J C01B C01S C033 7(4) . . . . ?
C01K C010 C036 C00K -12(4) . . . . ?
C01K C010 C036 C02J 171(2) . . . . ?
C01K C011 C01V C00K 5(4) . . . . ?
C01K C011 C01V C00V -179(2) . . . . ?
C01L C01D C027 C01U -56(3) . . . . ?
C01M N00I C029 C028 11(3) . . . . ?
C01M N00I C029 C03E 179(2) . . . . ?
C01M C018 C02G C02T -116(2) . . . . ?
C01M C018 C02G C03G 114(2) . . . . ?
C01M C018 C02Q C02F -8(3) . . . . ?
C01P C01I C026 C02K 4(4) . . . . ?
C01P C01I C026 N02Z 177(3) . . . . ?
C01P C01Y C02E C02K -5(5) . . . . ?
N01Q C00W C012 C01T 173(3) . . . . ?
N01Q C00W C01U C027 0(4) . . . . ?
N01Q C00W C01U C02B -170(2) . . . . ?
C01R C00Z C01F N00O 174(2) . . . . ?
C01R C00Z C01F C01Z -4(4) . . . . ?
C01R C00Z C035 C01N 125(2) . . . . ?
C01R C025 C02P C01Z 2(4) . . . . ?
C01S C01B C01J C00G 176(2) . . . . ?
C01S C01B C01J C00T -7(3) . . . . ?
C01U C00W C012 C01T -1(4) . . . . ?
C01U C00W N01Q Pd02 38(3) . . . . ?
C01U C00W N01Q C037 -141(2) . . . . ?
C01U C02B C03K C01T 23(5) . . . . ?
C01V C00K N00R Pd04 -81(3) . . . . ?
C01V C00K N00R C01O 83(3) . . . . ?
C01V C00K C036 C010 5(4) . . . . ?
C01V C00K C036 C02J -178(2) . . . . ?
C01V C011 C01K C010 -11(3) . . . . ?
C01X C01A C024 C013 -61(3) . . . . ?
C01X N021 C03N C01O -174(2) . . . . ?
C01X N021 C03N C023 19(4) . . . . ?
C01Y C02E C02K C022 -169(3) . . . . ?
C01Y C02E C02K C026 9(4) . . . . ?
C020 C01E C01H C00M -8(4) . . . . ?
C020 C01E C01H C00P -179(2) . . . . ?
C020 C02Y C034 C00M -9(4) . . . . ?
C020 C02Y C034 C02X -180(2) . . . . ?
N021 C01X C030 C02N -176(2) . . . . ?
C022 C00Q C03L C03C -60(3) . . . . ?
C024 C013 C03A C031 -46(3) . . . . ?
C024 C01A C01X N021 2(4) . . . . ?
C024 C01A C01X C030 176(2) . . . . ?
C026 C01I C01P C01Y -1(4) . . . . ?
C027 C01D C01L C039 -58(3) . . . . ?
C027 C01U C02B C03K 175(3) . . . . ?
C028 C029 C03E N00O -179(2) . . . . ?
C028 C029 C03E C03J -12(3) . . . . ?
C029 N00I C01M C018 -99(2) . . . . ?
C029 N00I C01M C02L 86(3) . . . . ?
C02B C01U C027 C01D 111(2) . . . . ?
C02C C01O C03N N021 -176(2) . . . . ?
C02C C01O C03N C023 -7(3) . . . . ?
C02D C00U C01A C01X 12(4) . . . . ?
C02D C00U C01A C024 -175(2) . . . . ?
C02D C02N C030 C01X -9(4) . . . . ?
C02F C014 C02L C01G -177(2) . . . . ?
C02F C014 C02L C01M -2(3) . . . . ?
C02G C018 C01M N00I 3(3) . . . . ?
C02G C018 C01M C02L 177(2) . . . . ?
C02G C018 C02Q C02F 175(2) . . . . ?
C02H C00P C01H C00M -100(3) . . . . ?
C02H C00P C01H C01E 72(3) . . . . ?
C02I C01N C035 C00Z -69(3) . . . . ?
C02K C026 N02Z Pd03 39(3) . . . . ?
C02K C026 N02Z C02A -142(2) . . . . ?
C02L C014 C02F C02Q -6(4) . . . . ?
C02Q C018 C01M N00I -173.7(19) . . . . ?
C02Q C018 C01M C02L 1(3) . . . . ?
C02Q C018 C02G C02T 61(3) . . . . ?
C02Q C018 C02G C03G -70(3) . . . . ?
C02S C00V C01V C00K -111(3) . . . . ?
C02S C00V C01V C011 73(3) . . . . ?
C02U C00N C00T N00F 5(3) . . . . ?
C02U C00N C00T C01J -179(2) . . . . ?
C02U C00N C033 C01S 178(2) . . . . ?
C02V C02X C034 C00M -119(2) . . . . ?
C02V C02X C034 C02Y 53(3) . . . . ?
N02Z C026 C02K C022 -3(4) . . . . ?
N02Z C026 C02K C02E 179(2) . . . . ?
C030 C01X N021 Pd04 -137(2) . . . . ?
C030 C01X N021 C03N 36(3) . . . . ?
C033 C00N C00T N00F -177.1(18) . . . . ?
C033 C00N C00T C01J -1(3) . . . . ?
C033 C00N C02U C02R -63(3) . . . . ?
C033 C00N C02U C03H 69(3) . . . . ?
C034 C00M C01H C00P 177.4(19) . . . . ?
C034 C00M C01H C01E 6(3) . . . . ?
C035 C00Z C01F N00O -15(4) . . . . ?
C035 C00Z C01F C01Z 167(2) . . . . ?
C035 C00Z C01R C025 -161(2) . . . . ?
C035 C01N C02I C03M -51(3) . . . . ?
C036 C00K N00R Pd04 99(2) . . . . ?
C036 C00K N00R C01O -98(3) . . . . ?
C036 C00K C01V C00V -177(2) . . . . ?
C036 C00K C01V C011 -1(4) . . . . ?
C036 C010 C01K C011 14(3) . . . . ?
C038 C02A N02Z Pd03 -168(2) . . . . ?
C038 C02A N02Z C026 13(4) . . . . ?
C03A C013 C024 C01A -56(3) . . . . ?
C03B C00G C01J C00T -109(2) . . . . ?
C03B C00G C01J C01B 69(3) . . . . ?
C03D C00G C01J C00T 131(2) . . . . ?
C03D C00G C01J C01B -52(3) . . . . ?
C03E N00O C01F C00Z -146(2) . . . . ?
C03E N00O C01F C01Z 32(4) . . . . ?
C03I C01G C02L C014 72(3) . . . . ?
C03I C01G C02L C01M -103(2) . . . . ?
C03L C00Q C022 C02K -54(3) . . . . ?
C03R C01G C02L C014 -57(3) . . . . ?
C03R C01G C02L C01M 127(2) . . . . ?
C12 C00V C01V C00K 119(3) . . . . ?
C12 C00V C01V C011 -57(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.552 0.009 0.752 554.8 183.8 ?
2 -0.552 0.509 0.248 554.8 184.1 ?
3 0.184 0.206 0.837 11.2 1.4 ?
4 0.307 0.398 0.666 9.7 1.0 ?
5 0.693 0.898 0.334 9.7 1.0 ?
6 0.816 0.706 0.163 11.2 1.4 ?
