#------------------------------------------------------------------------------
#$Date: 2020-07-09 05:12:53 +0300 (Thu, 09 Jul 2020) $
#$Revision: 254118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517838.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_4517838
loop_
_publ_author_name
'Xiong, Wenfang'
'Shi, Fuxing'
'Cheng, Ruixiang'
'Zhu, Baiyao'
'Wang, Lu'
'Chen, Pengquan'
'Lou, Hongming'
'Wu, Wanqing'
'Qi, Chaorong'
'Lei, Ming'
'Jiang, Huanfeng'
_publ_section_title
;
 Palladium-Catalyzed Highly Regioselective Hydrocarboxylation of Alkynes
 with Carbon Dioxide
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              7968
_journal_paper_doi               10.1021/acscatal.0c01687
_journal_year                    2020
_chemical_formula_moiety         'C61 H46 O P2 Pd'
_chemical_formula_sum            'C61 H46 O P2 Pd'
_chemical_formula_weight         963.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-11
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.351(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3983(5)
_cell_length_b                   13.9556(3)
_cell_length_c                   20.8118(6)
_cell_measurement_reflns_used    6117
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.6480
_cell_measurement_theta_min      2.7510
_cell_volume                     5041.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -66.00 -24.00   1.00    1.00    --  -40.98  38.00 150.00   42
  2  ω   -115.00 -16.00   1.00    1.00    --  -40.98 -38.00 -30.00   99
  3  ω     26.00  53.00   1.00    1.00    --   40.98-125.00-180.00   27
  4  ω     26.00  62.00   1.00    1.00    --   40.98-125.00 -60.00   36
  5  ω     31.00 125.00   1.00    1.20    --  106.95 -77.00   0.00   94
  6  ω     71.00 100.00   1.00    1.20    --  106.95 -95.00-120.00   29
  7  ω     44.00 159.00   1.00    1.20    --  106.95 -15.00 -90.00  115
  8  ω     78.00 175.00   1.00    1.20    --  106.95  61.00 -60.00   97
  9  ω     76.00 132.00   1.00    1.20    --  106.95 -61.00 150.00   56
 10  ω     39.00 103.00   1.00    1.20    --  106.95 -95.00 150.00   64
 11  ω    -75.00 -38.00   1.00    1.00    --  -40.98 125.00-180.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0680932000
_diffrn_orient_matrix_UB_12      -0.0639534000
_diffrn_orient_matrix_UB_13      0.0003922000
_diffrn_orient_matrix_UB_21      0.0287814000
_diffrn_orient_matrix_UB_22      -0.0795939000
_diffrn_orient_matrix_UB_23      -0.0369172000
_diffrn_orient_matrix_UB_31      0.0490837000
_diffrn_orient_matrix_UB_32      -0.0420742000
_diffrn_orient_matrix_UB_33      0.0692092000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20529
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.695
_diffrn_reflns_theta_min         3.886
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0409P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7173
_reflns_number_total             9887
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c01687_si_003.cif
_cod_data_source_block           xwf-1210-2
_cod_database_code               4517838
_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.
;
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C55(H55), C54(H54)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C22(H22), C16(H16), C21(H21), C4(H4), C51(H51), C2(H2), C6(H6),
 C12(H12), C52(H52), C15(H15), C41(H41), C28(H28), C35(H35), C25(H25), C26(H26),
  C23(H23), C3(H3), C14(H14), C40(H40), C5(H5), C46(H46), C13(H13), C24(H24),
 C36(H36), C32(H32), C33(H33), C61(H61), C43(H43), C50(H50), C37(H37), C48(H48),
  C29(H29), C42(H42), C60(H60), C47(H47), C49(H49), C44(H44), C30(H30),
 C59(H59), C57(H57), C31(H31), C38(H38), C58(H58)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.096
_oxdiff_exptl_absorpt_empirical_full_min 0.696
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.69209(2) 0.30117(2) 0.44662(2) 0.04545(8) Uani 1 1 d . . . . .
P1 P 0.59305(5) 0.27805(6) 0.34497(5) 0.0426(2) Uani 1 1 d . . . . .
P2 P 0.74698(5) 0.42933(6) 0.41097(4) 0.04179(19) Uani 1 1 d . . . . .
C18 C 0.62524(18) 0.4836(2) 0.29193(17) 0.0397(7) Uani 1 1 d . . . . .
C8 C 0.64196(18) 0.3961(2) 0.25648(16) 0.0404(7) Uani 1 1 d . . . . .
C17 C 0.67194(18) 0.5098(2) 0.35616(17) 0.0417(7) Uani 1 1 d . . . . .
O1 O 0.62212(19) 0.3353(2) 0.56661(16) 0.0790(9) Uani 1 1 d . . . . .
C7 C 0.62708(18) 0.3035(2) 0.27307(17) 0.0414(7) Uani 1 1 d . . . . .
C11 C 0.6491(2) 0.2254(2) 0.24006(19) 0.0503(9) Uani 1 1 d . . . . .
H11 H 0.640424 0.163255 0.251891 0.060 Uiso 1 1 calc R U . . .
C19 C 0.56067(19) 0.5409(2) 0.25535(18) 0.0438(8) Uani 1 1 d . . . . .
C22 C 0.6541(2) 0.5947(2) 0.38552(19) 0.0518(9) Uani 1 1 d . . . . .
H22 H 0.686373 0.614295 0.428157 0.062 Uiso 1 1 calc R U . . .
C20 C 0.5415(2) 0.6217(2) 0.2882(2) 0.0489(9) Uani 1 1 d . . . . .
C1 C 0.81190(18) 0.4005(2) 0.36423(18) 0.0432(8) Uani 1 1 d . . . . .
C9 C 0.67496(19) 0.4117(2) 0.20402(17) 0.0441(8) Uani 1 1 d . . . . .
C39 C 0.5523(2) 0.1563(2) 0.3283(2) 0.0499(9) Uani 1 1 d . . . . .
C16 C 0.6898(2) 0.5046(3) 0.1835(2) 0.0562(9) Uani 1 1 d . . . . .
H16 H 0.678529 0.558010 0.205248 0.067 Uiso 1 1 calc R U . . .
C34 C 0.5102(2) 0.3544(2) 0.3347(2) 0.0516(9) Uani 1 1 d . . . . .
C21 C 0.5907(2) 0.6481(2) 0.3524(2) 0.0559(10) Uani 1 1 d . . . . .
H21 H 0.580125 0.703010 0.372988 0.067 Uiso 1 1 calc R U . . .
C4 C 0.9097(2) 0.3486(3) 0.2936(2) 0.0668(11) Uani 1 1 d . . . . .
H4 H 0.941902 0.330846 0.269366 0.080 Uiso 1 1 calc R U . . .
C51 C 0.4868(3) 0.2260(3) 0.5074(2) 0.0633(11) Uani 1 1 d . . . . .
H51 H 0.483358 0.287186 0.523839 0.076 Uiso 1 1 calc R U . . .
C2 C 0.8321(2) 0.4650(3) 0.3232(2) 0.0551(9) Uani 1 1 d . . . . .
H2 H 0.812521 0.526942 0.319145 0.066 Uiso 1 1 calc R U . . .
C27 C 0.8034(2) 0.5063(3) 0.4809(2) 0.0545(9) Uani 1 1 d . . . . .
C55 C 0.7639(2) 0.2763(3) 0.54957(19) 0.0575(10) Uani 1 1 d . . . . .
H55 H 0.765093 0.329720 0.580477 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8421(2) 0.3085(3) 0.3703(2) 0.0566(10) Uani 1 1 d . . . . .
H6 H 0.829388 0.263829 0.397960 0.068 Uiso 1 1 calc R U . . .
C10 C 0.6952(2) 0.3322(3) 0.1712(2) 0.0522(9) Uani 1 1 d . . . . .
C12 C 0.6824(2) 0.2392(3) 0.1917(2) 0.0580(10) Uani 1 1 d . . . . .
H12 H 0.697077 0.186332 0.171667 0.070 Uiso 1 1 calc R U . . .
C54 C 0.6968(2) 0.2177(3) 0.53496(19) 0.0548(9) Uani 1 1 d . . . . .
H54 H 0.702645 0.148010 0.533223 0.066 Uiso 1 1 calc R U . . .
C52 C 0.5558(2) 0.1957(3) 0.5138(2) 0.0620(10) Uani 1 1 d . . . . .
H52 H 0.561652 0.133432 0.500298 0.074 Uiso 1 1 calc R U . . .
C15 C 0.7201(3) 0.5170(3) 0.1331(2) 0.0703(12) Uani 1 1 d . . . . .
H15 H 0.729263 0.578696 0.120612 0.084 Uiso 1 1 calc R U . . .
C45 C 0.4136(2) 0.1746(3) 0.4772(2) 0.0602(10) Uani 1 1 d . . . . .
C41 C 0.4859(3) 0.1332(3) 0.2767(3) 0.0839(16) Uani 1 1 d . . . . .
H41 H 0.460051 0.179944 0.245729 0.101 Uiso 1 1 calc R U . . .
C28 C 0.7740(3) 0.5228(3) 0.5332(2) 0.0700(12) Uani 1 1 d . . . . .
H28 H 0.726320 0.497820 0.530789 0.084 Uiso 1 1 calc R U . . .
C53 C 0.6256(3) 0.2561(3) 0.5417(2) 0.0590(10) Uani 1 1 d . . . . .
C35 C 0.4517(2) 0.3679(3) 0.2732(3) 0.0674(12) Uani 1 1 d . . . . .
H35 H 0.453961 0.337559 0.234143 0.081 Uiso 1 1 calc R U . . .
C25 C 0.4498(2) 0.5749(3) 0.1560(2) 0.0678(12) Uani 1 1 d . . . . .
H25 H 0.420254 0.561107 0.111274 0.081 Uiso 1 1 calc R U . . .
C26 C 0.5127(2) 0.5203(3) 0.1883(2) 0.0564(9) Uani 1 1 d . . . . .
H26 H 0.524381 0.468173 0.165561 0.068 Uiso 1 1 calc R U . . .
C23 C 0.4740(2) 0.6743(3) 0.2536(2) 0.0632(11) Uani 1 1 d . . . . .
H23 H 0.460181 0.725794 0.275443 0.076 Uiso 1 1 calc R U . . .
C3 C 0.8810(2) 0.4399(3) 0.2879(2) 0.0650(11) Uani 1 1 d . . . . .
H3 H 0.894168 0.484539 0.260541 0.078 Uiso 1 1 calc R U . . .
C14 C 0.7377(3) 0.4386(3) 0.0996(2) 0.0782(14) Uani 1 1 d . . . . .
H14 H 0.756773 0.448214 0.063980 0.094 Uiso 1 1 calc R U . . .
C40 C 0.5888(3) 0.0843(3) 0.3715(2) 0.0637(11) Uani 1 1 d . . . . .
H40 H 0.634758 0.097494 0.406162 0.076 Uiso 1 1 calc R U . . .
C5 C 0.8913(3) 0.2834(3) 0.3350(3) 0.0702(12) Uani 1 1 d . . . . .
H5 H 0.911954 0.221952 0.339415 0.084 Uiso 1 1 calc R U . . .
C46 C 0.4097(3) 0.0847(3) 0.4469(2) 0.0701(12) Uani 1 1 d . . . . .
H46 H 0.454524 0.056136 0.444859 0.084 Uiso 1 1 calc R U . . .
C13 C 0.7271(3) 0.3480(3) 0.1188(2) 0.0708(12) Uani 1 1 d . . . . .
H13 H 0.740856 0.296064 0.097311 0.085 Uiso 1 1 calc R U . . .
C24 C 0.4294(2) 0.6514(3) 0.1898(3) 0.0713(13) Uani 1 1 d . . . . .
H24 H 0.385105 0.686589 0.168305 0.086 Uiso 1 1 calc R U . . .
C36 C 0.3889(3) 0.4272(4) 0.2697(3) 0.0887(17) Uani 1 1 d . . . . .
H36 H 0.349505 0.436523 0.228551 0.106 Uiso 1 1 calc R U . . .
C32 C 0.8759(2) 0.5408(3) 0.4871(2) 0.0766(13) Uani 1 1 d . . . . .
H32 H 0.897116 0.528501 0.453134 0.092 Uiso 1 1 calc R U . . .
C33 C 0.5060(3) 0.4013(3) 0.3922(2) 0.0697(12) Uani 1 1 d . . . . .
H33 H 0.545383 0.393231 0.433595 0.084 Uiso 1 1 calc R U . . .
C61 C 0.8529(3) 0.1520(4) 0.5293(2) 0.0764(13) Uani 1 1 d . . . . .
H61 H 0.811694 0.109976 0.512578 0.092 Uiso 1 1 calc R U . . .
C43 C 0.4931(3) -0.0284(3) 0.3154(3) 0.096(2) Uani 1 1 d . . . . .
H43 H 0.472083 -0.089527 0.312043 0.115 Uiso 1 1 calc R U . . .
C50 C 0.3448(3) 0.2151(4) 0.4776(2) 0.0757(13) Uani 1 1 d . . . . .
H50 H 0.345352 0.275920 0.496046 0.091 Uiso 1 1 calc R U . . .
C56 C 0.8403(2) 0.2407(3) 0.5538(2) 0.0648(11) Uani 1 1 d . . . . .
C37 C 0.3865(3) 0.4717(4) 0.3287(4) 0.108(2) Uani 1 1 d . . . . .
H37 H 0.344575 0.510171 0.326830 0.130 Uiso 1 1 calc R U . . .
C48 C 0.2738(3) 0.0784(4) 0.4226(3) 0.0891(16) Uani 1 1 d . . . . .
H48 H 0.227276 0.045970 0.404831 0.107 Uiso 1 1 calc R U . . .
C29 C 0.8164(3) 0.5773(4) 0.5899(3) 0.0911(17) Uani 1 1 d . . . . .
H29 H 0.796237 0.590017 0.624453 0.109 Uiso 1 1 calc R U . . .
C42 C 0.4570(3) 0.0404(4) 0.2703(3) 0.101(2) Uani 1 1 d . . . . .
H42 H 0.412351 0.025433 0.234678 0.121 Uiso 1 1 calc R U . . .
C60 C 0.9250(3) 0.1245(5) 0.5291(3) 0.0979(18) Uani 1 1 d . . . . .
H60 H 0.931617 0.065421 0.511178 0.118 Uiso 1 1 calc R U . . .
C47 C 0.3411(3) 0.0380(4) 0.4201(3) 0.0821(14) Uani 1 1 d . . . . .
H47 H 0.339815 -0.021829 0.400054 0.098 Uiso 1 1 calc R U . . .
C49 C 0.2764(3) 0.1674(5) 0.4516(3) 0.0919(17) Uani 1 1 d . . . . .
H49 H 0.231295 0.195363 0.453553 0.110 Uiso 1 1 calc R U . . .
C44 C 0.5593(4) -0.0078(3) 0.3650(3) 0.0861(16) Uani 1 1 d . . . . .
H44 H 0.585391 -0.055501 0.395050 0.103 Uiso 1 1 calc R U . . .
C30 C 0.8873(4) 0.6115(4) 0.5942(3) 0.110(2) Uani 1 1 d . . . . .
H30 H 0.915490 0.647271 0.631899 0.132 Uiso 1 1 calc R U . . .
C59 C 0.9874(3) 0.1855(6) 0.5559(4) 0.124(3) Uani 1 1 d . . . . .
H59 H 1.036507 0.167247 0.557089 0.149 Uiso 1 1 calc R U . . .
C57 C 0.9041(3) 0.3007(4) 0.5803(3) 0.0898(16) Uani 1 1 d . . . . .
H57 H 0.898283 0.360254 0.598112 0.108 Uiso 1 1 calc R U . . .
C31 C 0.9170(3) 0.5937(4) 0.5438(3) 0.107(2) Uani 1 1 d . . . . .
H31 H 0.965434 0.617328 0.547400 0.129 Uiso 1 1 calc R U . . .
C38 C 0.4441(3) 0.4600(4) 0.3890(3) 0.0974(18) Uani 1 1 d . . . . .
H38 H 0.442042 0.491245 0.427812 0.117 Uiso 1 1 calc R U . . .
C58 C 0.9754(3) 0.2719(6) 0.5801(4) 0.126(3) Uani 1 1 d . . . . .
H58 H 1.016988 0.313274 0.597240 0.151 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 0.0181 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'
O O 0.0492 0.0322 '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'
Pd Pd 0.1215 3.9337 '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
P2 Pd1 P1 96.36(3) . . ?
C55 Pd1 P1 158.64(11) . . ?
C55 Pd1 P2 104.97(11) . . ?
C55 Pd1 C54 38.82(14) . . ?
C54 Pd1 P1 120.14(11) . . ?
C54 Pd1 P2 143.14(11) . . ?
C7 P1 Pd1 109.89(11) . . ?
C7 P1 C39 104.62(16) . . ?
C39 P1 Pd1 116.67(13) . . ?
C34 P1 Pd1 113.76(13) . . ?
C34 P1 C7 106.84(16) . . ?
C34 P1 C39 104.23(16) . . ?
C17 P2 Pd1 110.73(11) . . ?
C1 P2 Pd1 115.99(11) . . ?
C1 P2 C17 107.01(15) . . ?
C1 P2 C27 104.76(17) . . ?
C27 P2 Pd1 113.29(14) . . ?
C27 P2 C17 104.15(16) . . ?
C17 C18 C8 121.8(3) . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 C8 117.5(3) . . ?
C7 C8 C18 122.8(3) . . ?
C7 C8 C9 120.0(3) . . ?
C9 C8 C18 117.1(3) . . ?
C18 C17 P2 122.3(2) . . ?
C18 C17 C22 118.7(3) . . ?
C22 C17 P2 118.2(3) . . ?
C8 C7 P1 122.1(3) . . ?
C8 C7 C11 118.9(3) . . ?
C11 C7 P1 118.4(2) . . ?
C7 C11 H11 119.2 . . ?
C12 C11 C7 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
C20 C19 C18 118.9(3) . . ?
C26 C19 C18 123.4(3) . . ?
C26 C19 C20 117.6(3) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 C23 122.2(3) . . ?
C23 C20 C19 118.8(4) . . ?
C2 C1 P2 123.3(3) . . ?
C2 C1 C6 118.6(3) . . ?
C6 C1 P2 118.1(3) . . ?
C16 C9 C8 122.7(3) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 C16 117.6(3) . . ?
C41 C39 P1 124.4(3) . . ?
C40 C39 P1 118.3(3) . . ?
C40 C39 C41 117.2(4) . . ?
C9 C16 H16 119.3 . . ?
C15 C16 C9 121.3(4) . . ?
C15 C16 H16 119.3 . . ?
C35 C34 P1 123.7(3) . . ?
C35 C34 C33 118.9(4) . . ?
C33 C34 P1 117.4(3) . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C52 C51 H51 116.3 . . ?
C52 C51 C45 127.5(4) . . ?
C45 C51 H51 116.3 . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C28 C27 P2 117.1(3) . . ?
C32 C27 P2 123.7(3) . . ?
C32 C27 C28 118.9(4) . . ?
Pd1 C55 H55 113.9 . . ?
C54 C55 Pd1 71.1(2) . . ?
C54 C55 H55 113.9 . . ?
C54 C55 C56 124.3(4) . . ?
C56 C55 Pd1 112.1(3) . . ?
C56 C55 H55 113.9 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
C9 C10 C13 119.4(3) . . ?
C12 C10 C9 118.6(3) . . ?
C12 C10 C13 122.0(4) . . ?
C11 C12 C10 121.1(3) . . ?
C11 C12 H12 119.4 . . ?
C10 C12 H12 119.4 . . ?
Pd1 C54 H54 118.6 . . ?
C55 C54 Pd1 70.1(2) . . ?
C55 C54 H54 118.6 . . ?
C55 C54 C53 120.5(4) . . ?
C53 C54 Pd1 95.7(2) . . ?
C53 C54 H54 118.6 . . ?
C51 C52 H52 118.6 . . ?
C51 C52 C53 122.9(4) . . ?
C53 C52 H52 118.6 . . ?
C16 C15 H15 119.6 . . ?
C16 C15 C14 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C46 C45 C51 122.4(4) . . ?
C50 C45 C51 120.3(4) . . ?
C50 C45 C46 117.3(4) . . ?
C39 C41 H41 119.7 . . ?
C39 C41 C42 120.5(5) . . ?
C42 C41 H41 119.7 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
O1 C53 C54 122.8(4) . . ?
O1 C53 C52 121.1(4) . . ?
C54 C53 C52 116.1(4) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C19 C26 H26 119.2 . . ?
C25 C26 C19 121.6(4) . . ?
C25 C26 H26 119.2 . . ?
C20 C23 H23 119.2 . . ?
C24 C23 C20 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C39 C40 H40 119.1 . . ?
C39 C40 C44 121.8(5) . . ?
C44 C40 H40 119.1 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.1(4) . . ?
C47 C46 H46 119.4 . . ?
C10 C13 H13 119.8 . . ?
C14 C13 C10 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(5) . . ?
C37 C36 H36 120.5 . . ?
C27 C32 H32 119.9 . . ?
C27 C32 C31 120.2(5) . . ?
C31 C32 H32 119.9 . . ?
C34 C33 H33 119.5 . . ?
C38 C33 C34 121.0(5) . . ?
C38 C33 H33 119.5 . . ?
C56 C61 H61 119.1 . . ?
C60 C61 H61 119.1 . . ?
C60 C61 C56 121.7(5) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C44 C43 C42 119.6(5) . . ?
C45 C50 H50 119.3 . . ?
C49 C50 C45 121.4(5) . . ?
C49 C50 H50 119.3 . . ?
C61 C56 C55 123.6(4) . . ?
C61 C56 C57 117.4(5) . . ?
C57 C56 C55 118.9(5) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.3(5) . . ?
C38 C37 H37 119.4 . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C49 C48 C47 119.1(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.0 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.7(5) . . ?
C43 C42 H42 119.7 . . ?
C61 C60 H60 120.1 . . ?
C61 C60 C59 119.7(6) . . ?
C59 C60 H60 120.1 . . ?
C46 C47 C48 120.7(5) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C50 C49 C48 120.5(5) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C40 C44 H44 120.0 . . ?
C43 C44 C40 120.0(5) . . ?
C43 C44 H44 120.0 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C60 C59 H59 120.7 . . ?
C58 C59 C60 118.6(6) . . ?
C58 C59 H59 120.7 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0(6) . . ?
C58 C57 H57 120.0 . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.7(6) . . ?
C30 C31 H31 119.6 . . ?
C33 C38 H38 120.2 . . ?
C37 C38 C33 119.6(5) . . ?
C37 C38 H38 120.2 . . ?
C59 C58 C57 122.5(7) . . ?
C59 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
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
Pd1 P1 2.3120(9) . ?
Pd1 P2 2.2946(9) . ?
Pd1 C55 2.140(4) . ?
Pd1 C54 2.154(4) . ?
P1 C7 1.838(3) . ?
P1 C39 1.843(4) . ?
P1 C34 1.813(4) . ?
P2 C17 1.851(3) . ?
P2 C1 1.818(4) . ?
P2 C27 1.830(4) . ?
C18 C8 1.510(4) . ?
C18 C17 1.378(4) . ?
C18 C19 1.425(4) . ?
C8 C7 1.387(4) . ?
C8 C9 1.431(5) . ?
C17 C22 1.420(4) . ?
O1 C53 1.231(5) . ?
C7 C11 1.417(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.354(5) . ?
C19 C20 1.423(5) . ?
C19 C26 1.412(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.364(5) . ?
C20 C21 1.392(5) . ?
C20 C23 1.416(5) . ?
C1 C2 1.374(5) . ?
C1 C6 1.388(5) . ?
C9 C16 1.420(5) . ?
C9 C10 1.416(5) . ?
C39 C41 1.371(5) . ?
C39 C40 1.367(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.353(5) . ?
C34 C35 1.386(5) . ?
C34 C33 1.390(5) . ?
C21 H21 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.369(6) . ?
C4 C5 1.370(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.304(6) . ?
C51 C45 1.470(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(5) . ?
C27 C28 1.387(6) . ?
C27 C32 1.383(6) . ?
C55 H55 0.9800 . ?
C55 C54 1.427(5) . ?
C55 C56 1.467(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.387(6) . ?
C10 C12 1.410(5) . ?
C10 C13 1.417(5) . ?
C12 H12 0.9300 . ?
C54 H54 0.9800 . ?
C54 C53 1.465(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.484(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.392(6) . ?
C45 C46 1.395(6) . ?
C45 C50 1.389(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.389(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.402(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.402(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(5) . ?
C25 C24 1.397(6) . ?
C26 H26 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.348(6) . ?
C3 H3 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.358(6) . ?
C40 H40 0.9300 . ?
C40 C44 1.385(6) . ?
C5 H5 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.364(6) . ?
C13 H13 0.9300 . ?
C24 H24 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.389(8) . ?
C32 H32 0.9300 . ?
C32 C31 1.385(6) . ?
C33 H33 0.9300 . ?
C33 C38 1.387(6) . ?
C61 H61 0.9300 . ?
C61 C56 1.386(7) . ?
C61 C60 1.382(7) . ?
C43 H43 0.9300 . ?
C43 C42 1.353(8) . ?
C43 C44 1.341(7) . ?
C50 H50 0.9300 . ?
C50 C49 1.367(7) . ?
C56 C57 1.398(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.357(8) . ?
C48 H48 0.9300 . ?
C48 C47 1.377(7) . ?
C48 C49 1.375(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.364(8) . ?
C42 H42 0.9300 . ?
C60 H60 0.9300 . ?
C60 C59 1.390(8) . ?
C47 H47 0.9300 . ?
C49 H49 0.9300 . ?
C44 H44 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.355(9) . ?
C59 H59 0.9300 . ?
C59 C58 1.353(10) . ?
C57 H57 0.9300 . ?
C57 C58 1.374(8) . ?
C31 H31 0.9300 . ?
C38 H38 0.9300 . ?
C58 H58 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C7 C8 -72.2(3) . . . . ?
Pd1 P1 C7 C11 98.6(3) . . . . ?
Pd1 P1 C39 C41 168.9(4) . . . . ?
Pd1 P1 C39 C40 -8.7(4) . . . . ?
Pd1 P1 C34 C35 165.9(3) . . . . ?
Pd1 P1 C34 C33 -14.3(3) . . . . ?
Pd1 P2 C17 C18 -69.1(3) . . . . ?
Pd1 P2 C17 C22 100.8(3) . . . . ?
Pd1 P2 C1 C2 160.8(3) . . . . ?
Pd1 P2 C1 C6 -18.9(3) . . . . ?
Pd1 P2 C27 C28 -39.3(3) . . . . ?
Pd1 P2 C27 C32 134.5(3) . . . . ?
Pd1 C55 C54 C53 -84.7(3) . . . . ?
Pd1 C55 C56 C61 -66.4(5) . . . . ?
Pd1 C55 C56 C57 109.8(4) . . . . ?
Pd1 C54 C53 O1 -78.1(4) . . . . ?
Pd1 C54 C53 C52 99.4(3) . . . . ?
P1 C7 C11 C12 -172.8(3) . . . . ?
P1 C39 C41 C42 -176.3(4) . . . . ?
P1 C39 C40 C44 176.0(4) . . . . ?
P1 C34 C35 C36 179.1(3) . . . . ?
P1 C34 C33 C38 -179.1(4) . . . . ?
P2 C17 C22 C21 -167.9(3) . . . . ?
P2 C1 C2 C3 -179.2(3) . . . . ?
P2 C1 C6 C5 179.4(3) . . . . ?
P2 C27 C28 C29 176.8(4) . . . . ?
P2 C27 C32 C31 -175.9(4) . . . . ?
C18 C8 C7 P1 -5.3(5) . . . . ?
C18 C8 C7 C11 -176.1(3) . . . . ?
C18 C8 C9 C16 -1.9(5) . . . . ?
C18 C8 C9 C10 177.1(3) . . . . ?
C18 C17 C22 C21 2.3(5) . . . . ?
C18 C19 C20 C21 6.5(5) . . . . ?
C18 C19 C20 C23 -175.4(3) . . . . ?
C18 C19 C26 C25 177.5(4) . . . . ?
C8 C18 C17 P2 -12.2(4) . . . . ?
C8 C18 C17 C22 178.0(3) . . . . ?
C8 C18 C19 C20 177.5(3) . . . . ?
C8 C18 C19 C26 -0.5(5) . . . . ?
C8 C7 C11 C12 -1.7(6) . . . . ?
C8 C9 C16 C15 -179.1(4) . . . . ?
C8 C9 C10 C12 -0.3(5) . . . . ?
C8 C9 C10 C13 179.3(4) . . . . ?
C17 P2 C1 C2 36.7(3) . . . . ?
C17 P2 C1 C6 -143.0(3) . . . . ?
C17 P2 C27 C28 81.1(3) . . . . ?
C17 P2 C27 C32 -105.1(4) . . . . ?
C17 C18 C8 C7 76.4(4) . . . . ?
C17 C18 C8 C9 -103.3(4) . . . . ?
C17 C18 C19 C20 -4.9(5) . . . . ?
C17 C18 C19 C26 177.0(3) . . . . ?
C17 C22 C21 C20 -0.6(6) . . . . ?
C7 P1 C39 C41 -69.5(4) . . . . ?
C7 P1 C39 C40 112.9(3) . . . . ?
C7 P1 C34 C35 44.4(3) . . . . ?
C7 P1 C34 C33 -135.7(3) . . . . ?
C7 C8 C9 C16 178.4(3) . . . . ?
C7 C8 C9 C10 -2.6(5) . . . . ?
C7 C11 C12 C10 -1.3(6) . . . . ?
C19 C18 C8 C7 -106.1(4) . . . . ?
C19 C18 C8 C9 74.3(4) . . . . ?
C19 C18 C17 P2 170.4(2) . . . . ?
C19 C18 C17 C22 0.5(5) . . . . ?
C19 C20 C21 C22 -3.8(6) . . . . ?
C19 C20 C23 C24 -2.2(6) . . . . ?
C20 C19 C26 C25 -0.6(6) . . . . ?
C20 C23 C24 C25 -0.7(7) . . . . ?
C1 P2 C17 C18 58.2(3) . . . . ?
C1 P2 C17 C22 -131.9(3) . . . . ?
C1 P2 C27 C28 -166.6(3) . . . . ?
C1 P2 C27 C32 7.1(4) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C1 C6 C5 C4 -0.6(7) . . . . ?
C9 C8 C7 P1 174.3(2) . . . . ?
C9 C8 C7 C11 3.6(5) . . . . ?
C9 C16 C15 C14 0.0(7) . . . . ?
C9 C10 C12 C11 2.2(6) . . . . ?
C9 C10 C13 C14 -0.5(7) . . . . ?
C39 P1 C7 C8 161.8(3) . . . . ?
C39 P1 C7 C11 -27.4(3) . . . . ?
C39 P1 C34 C35 -66.0(3) . . . . ?
C39 P1 C34 C33 113.9(3) . . . . ?
C39 C41 C42 C43 1.0(9) . . . . ?
C39 C40 C44 C43 -0.1(7) . . . . ?
C16 C9 C10 C12 178.7(4) . . . . ?
C16 C9 C10 C13 -1.7(6) . . . . ?
C16 C15 C14 C13 -2.2(8) . . . . ?
C34 P1 C7 C8 51.7(3) . . . . ?
C34 P1 C7 C11 -137.5(3) . . . . ?
C34 P1 C39 C41 42.6(4) . . . . ?
C34 P1 C39 C40 -135.1(3) . . . . ?
C34 C35 C36 C37 -0.1(7) . . . . ?
C34 C33 C38 C37 0.2(8) . . . . ?
C21 C20 C23 C24 175.8(4) . . . . ?
C51 C52 C53 O1 7.4(7) . . . . ?
C51 C52 C53 C54 -170.1(4) . . . . ?
C51 C45 C46 C47 179.0(4) . . . . ?
C51 C45 C50 C49 -178.1(5) . . . . ?
C2 C1 C6 C5 -0.3(6) . . . . ?
C27 P2 C17 C18 168.8(3) . . . . ?
C27 P2 C17 C22 -21.3(3) . . . . ?
C27 P2 C1 C2 -73.5(3) . . . . ?
C27 P2 C1 C6 106.8(3) . . . . ?
C27 C28 C29 C30 -1.9(8) . . . . ?
C27 C32 C31 C30 0.7(9) . . . . ?
C55 C54 C53 O1 -7.9(6) . . . . ?
C55 C54 C53 C52 169.5(3) . . . . ?
C55 C56 C57 C58 -175.1(5) . . . . ?
C6 C1 C2 C3 0.5(6) . . . . ?
C10 C9 C16 C15 1.9(6) . . . . ?
C12 C10 C13 C14 179.1(4) . . . . ?
C54 C55 C56 C61 15.2(6) . . . . ?
C54 C55 C56 C57 -168.6(4) . . . . ?
C52 C51 C45 C46 -3.9(7) . . . . ?
C52 C51 C45 C50 176.4(4) . . . . ?
C15 C14 C13 C10 2.5(8) . . . . ?
C45 C51 C52 C53 176.3(4) . . . . ?
C45 C46 C47 C48 -0.2(8) . . . . ?
C45 C50 C49 C48 -1.6(8) . . . . ?
C41 C39 C40 C44 -1.9(7) . . . . ?
C28 C27 C32 C31 -2.2(7) . . . . ?
C28 C29 C30 C31 0.4(9) . . . . ?
C35 C34 C33 C38 0.7(6) . . . . ?
C35 C36 C37 C38 1.1(8) . . . . ?
C26 C19 C20 C21 -175.3(3) . . . . ?
C26 C19 C20 C23 2.8(5) . . . . ?
C26 C25 C24 C23 3.0(7) . . . . ?
C23 C20 C21 C22 178.1(4) . . . . ?
C3 C4 C5 C6 1.4(7) . . . . ?
C40 C39 C41 C42 1.4(7) . . . . ?
C5 C4 C3 C2 -1.2(7) . . . . ?
C46 C45 C50 C49 2.2(7) . . . . ?
C13 C10 C12 C11 -177.4(4) . . . . ?
C24 C25 C26 C19 -2.3(6) . . . . ?
C36 C37 C38 C33 -1.1(9) . . . . ?
C32 C27 C28 C29 2.7(6) . . . . ?
C33 C34 C35 C36 -0.8(6) . . . . ?
C61 C56 C57 C58 1.4(8) . . . . ?
C61 C60 C59 C58 -1.6(10) . . . . ?
C50 C45 C46 C47 -1.3(7) . . . . ?
C56 C55 C54 Pd1 -104.4(4) . . . . ?
C56 C55 C54 C53 170.9(4) . . . . ?
C56 C61 C60 C59 1.9(8) . . . . ?
C56 C57 C58 C59 -1.1(10) . . . . ?
C29 C30 C31 C32 0.2(10) . . . . ?
C42 C43 C44 C40 2.5(8) . . . . ?
C60 C61 C56 C55 174.5(4) . . . . ?
C60 C61 C56 C57 -1.8(7) . . . . ?
C60 C59 C58 C57 1.2(12) . . . . ?
C47 C48 C49 C50 0.0(9) . . . . ?
C49 C48 C47 C46 0.9(8) . . . . ?
C44 C43 C42 C41 -3.0(9) . . . . ?
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 0.106 0.183 0.477 11.3 0.0 ?
2 0.250 0.098 0.250 247.5 83.8 ?
3 0.394 0.683 0.023 11.3 0.0 ?
4 0.606 0.317 0.977 11.3 0.0 ?
5 0.750 -0.584 0.750 247.5 83.8 ?
6 0.894 0.817 0.523 11.3 0.0 ?
