#------------------------------------------------------------------------------
#$Date: 2020-12-04 04:21:24 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259521 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/53/4135366.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_4135366
loop_
_publ_author_name
'Li, Yan-Bo'
'Tian, Hu'
'Yin, Liang'
_publ_section_title
;
 Copper(I)-Catalyzed Asymmetric 1,4-Conjugate Hydrophosphination of
 α,β-Unsaturated Amides.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20098
_journal_page_last               20106
_journal_paper_doi               10.1021/jacs.0c09654
_journal_volume                  142
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C40 H41 Cl N2 O4 P2 Pd'
_chemical_formula_sum            'C40 H41 Cl N2 O4 P2 Pd'
_chemical_formula_weight         817.54
_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             2020-08-12
_audit_creation_method
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6291(3)
_cell_length_b                   31.7456(8)
_cell_length_c                   11.4376(3)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    193
_cell_measurement_theta_max      54.848
_cell_measurement_theta_min      5.133
_cell_volume                     3854.20(18)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            55217
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         1.895
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6240
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
; 
 Flack x determined using 7608 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.017(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         17640
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                16600
_reflns_number_total             17640
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c09654_si_004.cif
_cod_data_source_block           mo_d8v20429_0m
_cod_depositor_comments
'Adding full bibliography for 4135364--4135366.cif.'
_cod_database_code               4135366
_shelxl_version_number           2013-4
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_max   0.929
_shelx_estimated_absorpt_t_min   0.894
_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.a Ternary CH refined with riding coordinates: 
 C7(H7), C12(H12), C47(H47), C52(H52) 
2.b Secondary CH2 refined with riding coordinates: 
 C8(H8A,H8B), C13(H13A,H13B), C48(H48A,H48B), C53(H53A,H53B) 
2.c Aromatic/amide H refined with riding coordinates: 
 C3(H3), C4(H4), C5(H5), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), 
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), 
  C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), 
 C43(H43), C44(H44), C45(H45), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), 
  C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C70(H70), C71(H71), 
 C72(H72), C73(H73), C74(H74), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80) 
2.d Idealised Me refined as rotating group: 
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B, 
 H16C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C55(H55A,H55B,H55C), C56(H56A, 
 H56B,H56C) 
;
_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
Pd1 Pd -0.07451(3) 0.34484(2) 0.46715(2) 0.02196(8) Uani 1 1 d . . . . .
Cl1 Cl -0.20092(14) 0.28482(5) 0.50734(13) 0.0464(3) Uani 1 1 d . . . . .
P1 P -0.19374(10) 0.37106(4) 0.31255(9) 0.0223(2) Uani 1 1 d . . . . .
P2 P 0.08368(11) 0.33621(3) 0.60804(9) 0.0229(2) Uani 1 1 d . . . . .
O1 O 0.0366(4) 0.42020(15) 0.0083(3) 0.0435(10) Uani 1 1 d . . . . .
O2 O 0.2507(4) 0.35223(14) 0.1524(3) 0.0432(9) Uani 1 1 d . . . . .
O3 O 0.1905(4) 0.46756(13) 0.7726(3) 0.0397(9) Uani 1 1 d . . . . .
O4 O -0.1329(4) 0.47451(15) 0.6978(4) 0.0497(10) Uani 1 1 d . . . . .
N1 N 0.2058(4) 0.38738(17) 0.0896(4) 0.0385(10) Uani 1 1 d . . . . .
N2 N -0.0094(5) 0.48644(15) 0.7303(4) 0.0406(10) Uani 1 1 d . . . . .
C1 C 0.0292(4) 0.39653(13) 0.4329(4) 0.0217(8) Uani 1 1 d . . . . .
C2 C 0.1194(4) 0.41247(14) 0.5153(3) 0.0212(8) Uani 1 1 d . . . . .
C3 C 0.1875(4) 0.44846(15) 0.4929(4) 0.0269(9) Uani 1 1 d . . . . .
H3 H 0.2495 0.4583 0.5491 0.032 Uiso 1 1 calc R . . . .
C4 C 0.1659(5) 0.47015(16) 0.3895(4) 0.0332(10) Uani 1 1 d . . . . .
H4 H 0.2116 0.4952 0.3752 0.040 Uiso 1 1 calc R . . . .
C5 C 0.0771(5) 0.45533(16) 0.3060(4) 0.0313(10) Uani 1 1 d . . . . .
H5 H 0.0615 0.4704 0.2350 0.038 Uiso 1 1 calc R . . . .
C6 C 0.0111(4) 0.41857(14) 0.3263(4) 0.0231(8) Uani 1 1 d . . . . .
C7 C -0.0768(4) 0.40024(15) 0.2319(4) 0.0252(9) Uani 1 1 d . . . . .
H7 H -0.1182 0.4231 0.1836 0.030 Uiso 1 1 calc R . . . .
C8 C -0.0058(5) 0.36961(16) 0.1542(4) 0.0309(10) Uani 1 1 d . . . . .
H8A H 0.0451 0.3498 0.2040 0.037 Uiso 1 1 calc R . . . .
H8B H -0.0669 0.3530 0.1049 0.037 Uiso 1 1 calc R . . . .
C9 C 0.0790(5) 0.39425(17) 0.0774(4) 0.0302(10) Uani 1 1 d . . . . .
C10 C 0.2929(6) 0.4044(2) 0.0091(5) 0.0512(15) Uani 1 1 d . . . . .
H10A H 0.3649 0.4170 0.0533 0.077 Uiso 1 1 calc GR . . . .
H10B H 0.2504 0.4260 -0.0397 0.077 Uiso 1 1 calc GR . . . .
H10C H 0.3225 0.3818 -0.0408 0.077 Uiso 1 1 calc GR . . . .
C11 C 0.3123(6) 0.3661(3) 0.2612(5) 0.0579(19) Uani 1 1 d . . . . .
H11A H 0.3808 0.3855 0.2446 0.087 Uiso 1 1 calc GR . . . .
H11B H 0.3469 0.3417 0.3043 0.087 Uiso 1 1 calc GR . . . .
H11C H 0.2512 0.3805 0.3085 0.087 Uiso 1 1 calc GR . . . .
C12 C 0.1336(4) 0.39098(13) 0.6354(3) 0.0223(8) Uani 1 1 d . . . . .
H12 H 0.2231 0.3921 0.6669 0.027 Uiso 1 1 calc R . . . .
C13 C 0.0450(5) 0.41191(15) 0.7215(4) 0.0279(9) Uani 1 1 d . . . . .
H13A H -0.0429 0.4105 0.6886 0.033 Uiso 1 1 calc R . . . .
H13B H 0.0495 0.3963 0.7966 0.033 Uiso 1 1 calc R . . . .
C14 C 0.0813(5) 0.45728(15) 0.7434(4) 0.0296(10) Uani 1 1 d . . . . .
C15 C 0.0012(8) 0.5296(2) 0.7710(7) 0.066(2) Uani 1 1 d . . . . .
H15A H -0.0177 0.5489 0.7054 0.099 Uiso 1 1 calc GR . . . .
H15B H 0.0871 0.5348 0.8031 0.099 Uiso 1 1 calc GR . . . .
H15C H -0.0586 0.5345 0.8320 0.099 Uiso 1 1 calc GR . . . .
C16 C -0.1566(7) 0.4806(2) 0.5739(6) 0.062(2) Uani 1 1 d . . . . .
H16A H -0.0943 0.4648 0.5312 0.093 Uiso 1 1 calc GR . . . .
H16B H -0.1505 0.5106 0.5553 0.093 Uiso 1 1 calc GR . . . .
H16C H -0.2414 0.4704 0.5508 0.093 Uiso 1 1 calc GR . . . .
C17 C -0.3088(4) 0.40938(15) 0.3554(4) 0.0267(9) Uani 1 1 d . . . . .
C18 C -0.3152(7) 0.4504(2) 0.3152(6) 0.0513(16) Uani 1 1 d . . . . .
H18 H -0.2569 0.4601 0.2609 0.062 Uiso 1 1 calc R . . . .
C19 C -0.4051(7) 0.4773(2) 0.3532(8) 0.067(2) Uani 1 1 d . . . . .
H19 H -0.4091 0.5051 0.3230 0.081 Uiso 1 1 calc R . . . .
C20 C -0.4877(6) 0.46553(19) 0.4316(6) 0.0465(14) Uani 1 1 d . . . . .
H20 H -0.5486 0.4848 0.4575 0.056 Uiso 1 1 calc R . . . .
C21 C -0.4827(7) 0.4252(2) 0.4735(7) 0.0562(17) Uani 1 1 d . . . . .
H21 H -0.5403 0.4164 0.5295 0.067 Uiso 1 1 calc R . . . .
C22 C -0.3941(6) 0.3969(2) 0.4350(5) 0.0465(14) Uani 1 1 d . . . . .
H22 H -0.3924 0.3688 0.4636 0.056 Uiso 1 1 calc R . . . .
C23 C -0.2780(4) 0.33639(16) 0.2097(4) 0.0298(10) Uani 1 1 d . . . . .
C24 C -0.3735(5) 0.35171(19) 0.1334(5) 0.0386(12) Uani 1 1 d . . . . .
H24 H -0.3978 0.3805 0.1356 0.046 Uiso 1 1 calc R . . . .
C25 C -0.4328(6) 0.3241(2) 0.0539(5) 0.0477(15) Uani 1 1 d . . . . .
H25 H -0.4980 0.3342 0.0013 0.057 Uiso 1 1 calc R . . . .
C26 C -0.3989(6) 0.2828(2) 0.0504(5) 0.0448(14) Uani 1 1 d . . . . .
H26 H -0.4408 0.2644 -0.0044 0.054 Uiso 1 1 calc R . . . .
C27 C -0.3043(6) 0.26726(19) 0.1258(5) 0.0456(14) Uani 1 1 d . . . . .
H27 H -0.2806 0.2384 0.1226 0.055 Uiso 1 1 calc R . . . .
C28 C -0.2442(6) 0.29428(17) 0.2062(5) 0.0357(11) Uani 1 1 d . . . . .
H28 H -0.1797 0.2838 0.2590 0.043 Uiso 1 1 calc R . . . .
C29 C 0.0589(5) 0.31389(14) 0.7518(4) 0.0263(9) Uani 1 1 d . . . . .
C30 C -0.0631(5) 0.31155(18) 0.7891(4) 0.0355(11) Uani 1 1 d . . . . .
H30 H -0.1322 0.3190 0.7374 0.043 Uiso 1 1 calc R . . . .
C31 C -0.0841(7) 0.29825(19) 0.9023(5) 0.0439(13) Uani 1 1 d . . . . .
H31 H -0.1675 0.2967 0.9281 0.053 Uiso 1 1 calc R . . . .
C32 C 0.0166(7) 0.28734(17) 0.9770(4) 0.0427(14) Uani 1 1 d . . . . .
H32 H 0.0023 0.2780 1.0541 0.051 Uiso 1 1 calc R . . . .
C33 C 0.1382(6) 0.28989(17) 0.9404(4) 0.0413(13) Uani 1 1 d . . . . .
H33 H 0.2071 0.2828 0.9930 0.050 Uiso 1 1 calc R . . . .
C34 C 0.1604(5) 0.30270(16) 0.8273(4) 0.0333(10) Uani 1 1 d . . . . .
H34 H 0.2439 0.3038 0.8016 0.040 Uiso 1 1 calc R . . . .
C35 C 0.2180(5) 0.30850(15) 0.5526(4) 0.0291(9) Uani 1 1 d . . . . .
C36 C 0.1920(8) 0.2744(3) 0.4779(8) 0.069(2) Uani 1 1 d . . . . .
H36 H 0.1073 0.2664 0.4586 0.083 Uiso 1 1 calc R . . . .
C37 C 0.2908(9) 0.2522(3) 0.4319(11) 0.096(4) Uani 1 1 d . . . . .
H37 H 0.2736 0.2290 0.3810 0.115 Uiso 1 1 calc R . . . .
C38 C 0.4151(8) 0.2638(3) 0.4605(7) 0.070(2) Uani 1 1 d . . . . .
H38 H 0.4825 0.2482 0.4306 0.084 Uiso 1 1 calc R . . . .
C39 C 0.4389(6) 0.2965(2) 0.5291(6) 0.0489(15) Uani 1 1 d . . . . .
H39 H 0.5237 0.3047 0.5468 0.059 Uiso 1 1 calc R . . . .
C40 C 0.3413(5) 0.31917(19) 0.5759(5) 0.0398(12) Uani 1 1 d . . . . .
H40 H 0.3609 0.3426 0.6252 0.048 Uiso 1 1 calc R . . . .
Pd2 Pd -0.26604(3) 0.57566(2) 0.01373(3) 0.02392(9) Uani 1 1 d . . . . .
Cl2 Cl -0.14090(15) 0.52645(4) 0.12520(14) 0.0479(4) Uani 1 1 d . . . . .
P3 P -0.42176(11) 0.53204(4) -0.06255(10) 0.0237(2) Uani 1 1 d . . . . .
P4 P -0.15412(11) 0.63596(4) 0.05990(11) 0.0267(2) Uani 1 1 d . . . . .
O5 O -0.5290(4) 0.56261(15) -0.4576(3) 0.0479(10) Uani 1 1 d . . . . .
O6 O -0.2087(4) 0.58858(14) -0.4259(4) 0.0466(10) Uani 1 1 d . . . . .
O7 O -0.3995(4) 0.74628(12) 0.1602(4) 0.0431(9) Uani 1 1 d . . . . .
O8 O -0.6066(4) 0.66442(16) 0.2120(5) 0.0601(13) Uani 1 1 d . . . . .
N3 N -0.3363(6) 0.58884(18) -0.4683(4) 0.0484(13) Uani 1 1 d . . . . .
N4 N -0.5590(5) 0.70566(15) 0.2022(5) 0.0451(11) Uani 1 1 d . . . . .
C41 C -0.3732(4) 0.61797(15) -0.0803(4) 0.0266(9) Uani 1 1 d . . . . .
C42 C -0.4579(4) 0.60520(15) -0.1721(4) 0.0267(9) Uani 1 1 d . . . . .
C43 C -0.5262(5) 0.63519(17) -0.2386(4) 0.0324(10) Uani 1 1 d . . . . .
H43 H -0.5841 0.6262 -0.2996 0.039 Uiso 1 1 calc R . . . .
C44 C -0.5104(5) 0.67789(16) -0.2165(4) 0.0332(10) Uani 1 1 d . . . . .
H44 H -0.5560 0.6980 -0.2633 0.040 Uiso 1 1 calc R . . . .
C45 C -0.4273(5) 0.69124(15) -0.1251(4) 0.0328(10) Uani 1 1 d . . . . .
H45 H -0.4153 0.7205 -0.1104 0.039 Uiso 1 1 calc R . . . .
C46 C -0.3624(4) 0.66162(14) -0.0559(4) 0.0260(9) Uani 1 1 d . . . . .
C47 C -0.2812(5) 0.67498(15) 0.0505(4) 0.0286(9) Uani 1 1 d . . . . .
H47 H -0.2468 0.7040 0.0398 0.034 Uiso 1 1 calc R . . . .
C48 C -0.3567(5) 0.67265(16) 0.1616(4) 0.0317(10) Uani 1 1 d . . . . .
H48A H -0.4104 0.6472 0.1581 0.038 Uiso 1 1 calc R . . . .
H48B H -0.2976 0.6702 0.2310 0.038 Uiso 1 1 calc R . . . .
C49 C -0.4390(5) 0.71120(15) 0.1749(4) 0.0287(9) Uani 1 1 d . . . . .
C50 C -0.6404(6) 0.7375(2) 0.2456(6) 0.0567(17) Uani 1 1 d . . . . .
H50A H -0.7166 0.7396 0.1940 0.085 Uiso 1 1 calc GR . . . .
H50B H -0.5964 0.7647 0.2478 0.085 Uiso 1 1 calc GR . . . .
H50C H -0.6636 0.7300 0.3248 0.085 Uiso 1 1 calc GR . . . .
C51 C -0.6848(9) 0.6546(3) 0.1066(9) 0.076(2) Uani 1 1 d . . . . .
H51A H -0.6306 0.6490 0.0415 0.113 Uiso 1 1 calc GR . . . .
H51B H -0.7401 0.6785 0.0868 0.113 Uiso 1 1 calc GR . . . .
H51C H -0.7360 0.6296 0.1207 0.113 Uiso 1 1 calc GR . . . .
C52 C -0.4701(5) 0.55878(15) -0.2014(4) 0.0266(9) Uani 1 1 d . . . . .
H52 H -0.5593 0.5516 -0.2257 0.032 Uiso 1 1 calc R . . . .
C53 C -0.3807(5) 0.54578(16) -0.2975(4) 0.0328(10) Uani 1 1 d . . . . .
H53A H -0.2937 0.5546 -0.2743 0.039 Uiso 1 1 calc R . . . .
H53B H -0.3814 0.5148 -0.3061 0.039 Uiso 1 1 calc R . . . .
C54 C -0.4219(6) 0.56621(17) -0.4142(4) 0.0382(12) Uani 1 1 d . . . . .
C55 C -0.3573(9) 0.6061(3) -0.5850(6) 0.080(3) Uani 1 1 d . . . . .
H55A H -0.3182 0.6340 -0.5884 0.120 Uiso 1 1 calc GR . . . .
H55B H -0.4481 0.6086 -0.6036 0.120 Uiso 1 1 calc GR . . . .
H55C H -0.3199 0.5874 -0.6418 0.120 Uiso 1 1 calc GR . . . .
C56 C -0.1801(8) 0.6276(2) -0.3674(7) 0.0601(18) Uani 1 1 d . . . . .
H56A H -0.1864 0.6507 -0.4242 0.090 Uiso 1 1 calc GR . . . .
H56B H -0.0944 0.6265 -0.3317 0.090 Uiso 1 1 calc GR . . . .
H56C H -0.2401 0.6323 -0.3065 0.090 Uiso 1 1 calc GR . . . .
C57 C -0.5602(4) 0.53517(14) 0.0259(4) 0.0252(9) Uani 1 1 d . . . . .
C58 C -0.5432(6) 0.5491(2) 0.1396(5) 0.0445(14) Uani 1 1 d . . . . .
H58 H -0.4618 0.5575 0.1691 0.053 Uiso 1 1 calc R . . . .
C59 C -0.6445(6) 0.5510(2) 0.2113(5) 0.0504(15) Uani 1 1 d . . . . .
H59 H -0.6315 0.5592 0.2909 0.060 Uiso 1 1 calc R . . . .
C60 C -0.7651(6) 0.54089(18) 0.1666(5) 0.0394(12) Uani 1 1 d . . . . .
H60 H -0.8351 0.5439 0.2143 0.047 Uiso 1 1 calc R . . . .
C61 C -0.7824(5) 0.52691(19) 0.0559(5) 0.0391(12) Uani 1 1 d . . . . .
H61 H -0.8642 0.5190 0.0265 0.047 Uiso 1 1 calc R . . . .
C62 C -0.6795(5) 0.52406(19) -0.0161(5) 0.0381(12) Uani 1 1 d . . . . .
H62 H -0.6923 0.5144 -0.0944 0.046 Uiso 1 1 calc R . . . .
C63 C -0.4011(5) 0.47687(14) -0.1007(4) 0.0269(9) Uani 1 1 d . . . . .
C64 C -0.4946(5) 0.45464(17) -0.1652(5) 0.0375(11) Uani 1 1 d . . . . .
H64 H -0.5729 0.4679 -0.1851 0.045 Uiso 1 1 calc R . . . .
C65 C -0.4744(6) 0.41380(19) -0.2000(5) 0.0449(13) Uani 1 1 d . . . . .
H65 H -0.5389 0.3989 -0.2433 0.054 Uiso 1 1 calc R . . . .
C66 C -0.3582(6) 0.39401(17) -0.1717(5) 0.0448(13) Uani 1 1 d . . . . .
H66 H -0.3432 0.3660 -0.1969 0.054 Uiso 1 1 calc R . . . .
C67 C -0.2657(6) 0.41595(19) -0.1065(6) 0.0467(14) Uani 1 1 d . . . . .
H67 H -0.1879 0.4026 -0.0851 0.056 Uiso 1 1 calc R . . . .
C68 C -0.2864(6) 0.45739(18) -0.0724(5) 0.0396(12) Uani 1 1 d . . . . .
H68 H -0.2218 0.4724 -0.0297 0.048 Uiso 1 1 calc R . . . .
C69 C -0.0636(5) 0.64673(16) 0.1968(4) 0.0305(10) Uani 1 1 d . . . . .
C70 C -0.0338(7) 0.6144(2) 0.2757(5) 0.0492(15) Uani 1 1 d . . . . .
H70 H -0.0616 0.5865 0.2593 0.059 Uiso 1 1 calc R . . . .
C71 C 0.0374(9) 0.6232(3) 0.3792(6) 0.073(2) Uani 1 1 d . . . . .
H71 H 0.0612 0.6012 0.4320 0.088 Uiso 1 1 calc R . . . .
C72 C 0.0728(9) 0.6645(3) 0.4037(6) 0.066(2) Uani 1 1 d . . . . .
H72 H 0.1193 0.6707 0.4748 0.079 Uiso 1 1 calc R . . . .
C73 C 0.0411(7) 0.6971(2) 0.3257(6) 0.0523(16) Uani 1 1 d . . . . .
H73 H 0.0649 0.7253 0.3438 0.063 Uiso 1 1 calc R . . . .
C74 C -0.0246(6) 0.68793(18) 0.2227(6) 0.0442(13) Uani 1 1 d . . . . .
H74 H -0.0440 0.7098 0.1681 0.053 Uiso 1 1 calc R . . . .
C75 C -0.0484(5) 0.65083(16) -0.0534(4) 0.0316(10) Uani 1 1 d . . . . .
C76 C -0.0629(6) 0.68592(17) -0.1245(5) 0.0387(12) Uani 1 1 d . . . . .
H76 H -0.1323 0.7043 -0.1151 0.046 Uiso 1 1 calc R . . . .
C77 C 0.0216(7) 0.6948(2) -0.2088(5) 0.0500(15) Uani 1 1 d . . . . .
H77 H 0.0098 0.7189 -0.2573 0.060 Uiso 1 1 calc R . . . .
C78 C 0.1251(6) 0.6681(2) -0.2229(6) 0.0551(18) Uani 1 1 d . . . . .
H78 H 0.1840 0.6743 -0.2801 0.066 Uiso 1 1 calc R . . . .
C79 C 0.1409(6) 0.6325(2) -0.1525(7) 0.0581(18) Uani 1 1 d . . . . .
H79 H 0.2108 0.6144 -0.1613 0.070 Uiso 1 1 calc R . . . .
C80 C 0.0539(5) 0.62375(19) -0.0691(5) 0.0435(13) Uani 1 1 d . . . . .
H80 H 0.0638 0.5991 -0.0223 0.052 Uiso 1 1 calc R . . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
P1 Pd1 Cl1 98.32(5) . . ?
P1 Pd1 P2 161.91(4) . . ?
P2 Pd1 Cl1 99.75(4) . . ?
C1 Pd1 Cl1 178.73(13) . . ?
C1 Pd1 P1 80.82(13) . . ?
C1 Pd1 P2 81.12(13) . . ?
C7 P1 Pd1 102.15(15) . . ?
C17 P1 Pd1 113.06(15) . . ?
C17 P1 C7 106.3(2) . . ?
C17 P1 C23 105.4(2) . . ?
C23 P1 Pd1 121.20(17) . . ?
C23 P1 C7 107.7(2) . . ?
C12 P2 Pd1 101.66(14) . . ?
C29 P2 Pd1 123.21(17) . . ?
C29 P2 C12 105.5(2) . . ?
C35 P2 Pd1 111.99(16) . . ?
C35 P2 C12 107.0(2) . . ?
C35 P2 C29 106.2(2) . . ?
N1 O2 C11 109.1(5) . . ?
N2 O4 C16 109.9(5) . . ?
O2 N1 C10 114.4(5) . . ?
C9 N1 O2 119.3(4) . . ?
C9 N1 C10 122.5(5) . . ?
O4 N2 C15 113.4(5) . . ?
C14 N2 O4 120.2(4) . . ?
C14 N2 C15 125.1(5) . . ?
C2 C1 Pd1 121.5(3) . . ?
C2 C1 C6 117.3(4) . . ?
C6 C1 Pd1 121.2(3) . . ?
C1 C2 C12 118.3(4) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 C12 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 118.6(4) . . ?
C5 C6 C1 121.0(4) . . ?
C5 C6 C7 120.3(4) . . ?
P1 C7 H7 110.7 . . ?
C6 C7 P1 104.2(3) . . ?
C6 C7 H7 110.7 . . ?
C6 C7 C8 110.6(4) . . ?
C8 C7 P1 109.6(3) . . ?
C8 C7 H7 110.7 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 C7 109.5(4) . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
O1 C9 N1 120.5(5) . . ?
O1 C9 C8 121.2(5) . . ?
N1 C9 C8 118.3(4) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12 110.8 . . ?
C2 C12 P2 104.7(3) . . ?
C2 C12 H12 110.8 . . ?
C2 C12 C13 110.1(3) . . ?
C13 C12 P2 109.5(3) . . ?
C13 C12 H12 110.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 110.9(4) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
O3 C14 N2 120.6(5) . . ?
O3 C14 C13 121.7(5) . . ?
N2 C14 C13 117.7(5) . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P1 124.5(4) . . ?
C22 C17 P1 117.6(4) . . ?
C22 C17 C18 118.0(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.2(6) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.7(6) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(6) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 120.3(6) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 P1 121.0(4) . . ?
C28 C23 P1 119.0(4) . . ?
C28 C23 C24 120.0(5) . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.7(6) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(6) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(5) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.3(6) . . ?
C28 C27 H27 120.4 . . ?
C23 C28 C27 120.3(5) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 P2 118.6(4) . . ?
C30 C29 C34 120.1(4) . . ?
C34 C29 P2 121.0(4) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.7(6) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 120.4 . . ?
C33 C34 C29 119.3(5) . . ?
C33 C34 H34 120.4 . . ?
C36 C35 P2 117.0(5) . . ?
C40 C35 P2 125.1(4) . . ?
C40 C35 C36 117.9(5) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.7(7) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.1(7) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(6) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(7) . . ?
C40 C39 H39 119.6 . . ?
C35 C40 C39 121.6(6) . . ?
C35 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
P3 Pd2 Cl2 100.36(5) . . ?
P3 Pd2 P4 160.61(4) . . ?
P4 Pd2 Cl2 98.93(5) . . ?
C41 Pd2 Cl2 179.54(15) . . ?
C41 Pd2 P3 79.87(14) . . ?
C41 Pd2 P4 80.83(14) . . ?
C52 P3 Pd2 102.26(16) . . ?
C57 P3 Pd2 109.97(15) . . ?
C57 P3 C52 104.7(2) . . ?
C63 P3 Pd2 125.30(17) . . ?
C63 P3 C52 105.5(2) . . ?
C63 P3 C57 107.2(2) . . ?
C47 P4 Pd2 100.25(17) . . ?
C69 P4 Pd2 126.55(17) . . ?
C69 P4 C47 106.1(2) . . ?
C75 P4 Pd2 112.54(16) . . ?
C75 P4 C47 105.3(2) . . ?
C75 P4 C69 104.1(2) . . ?
N3 O6 C56 109.3(5) . . ?
N4 O8 C51 108.9(5) . . ?
O6 N3 C55 114.6(6) . . ?
C54 N3 O6 120.1(5) . . ?
C54 N3 C55 123.7(6) . . ?
O8 N4 C50 113.7(5) . . ?
C49 N4 O8 119.3(4) . . ?
C49 N4 C50 125.8(5) . . ?
C42 C41 Pd2 121.6(3) . . ?
C42 C41 C46 118.1(4) . . ?
C46 C41 Pd2 120.3(4) . . ?
C41 C42 C52 119.3(4) . . ?
C43 C42 C41 120.2(5) . . ?
C43 C42 C52 120.4(4) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(5) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.9(5) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(5) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C47 118.0(4) . . ?
C45 C46 C41 121.1(5) . . ?
C45 C46 C47 120.9(4) . . ?
P4 C47 H47 110.8 . . ?
C46 C47 P4 104.2(3) . . ?
C46 C47 H47 110.8 . . ?
C46 C47 C48 110.5(4) . . ?
C48 C47 P4 109.5(3) . . ?
C48 C47 H47 110.8 . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 C47 111.8(4) . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
O7 C49 N4 119.8(5) . . ?
O7 C49 C48 121.6(5) . . ?
N4 C49 C48 118.6(5) . . ?
N4 C50 H50A 109.5 . . ?
N4 C50 H50B 109.5 . . ?
N4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O8 C51 H51A 109.5 . . ?
O8 C51 H51B 109.5 . . ?
O8 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P3 C52 H52 110.6 . . ?
C42 C52 P3 103.9(3) . . ?
C42 C52 H52 110.6 . . ?
C42 C52 C53 111.6(4) . . ?
C53 C52 P3 109.5(3) . . ?
C53 C52 H52 110.6 . . ?
C52 C53 H53A 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 C52 110.4(4) . . ?
C54 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
O5 C54 N3 120.2(5) . . ?
O5 C54 C53 122.3(5) . . ?
N3 C54 C53 117.5(5) . . ?
N3 C55 H55A 109.5 . . ?
N3 C55 H55B 109.5 . . ?
N3 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O6 C56 H56A 109.5 . . ?
O6 C56 H56B 109.5 . . ?
O6 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 P3 118.0(4) . . ?
C58 C57 C62 119.0(5) . . ?
C62 C57 P3 123.0(4) . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.3(5) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0(5) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0(5) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0(5) . . ?
C62 C61 H61 120.0 . . ?
C57 C62 C61 120.6(5) . . ?
C57 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 P3 121.4(4) . . ?
C68 C63 P3 119.1(4) . . ?
C68 C63 C64 119.3(5) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.7(5) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 119.9 . . ?
C64 C65 C66 120.1(5) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 120.4 . . ?
C67 C66 C65 119.2(5) . . ?
C67 C66 H66 120.4 . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.4(6) . . ?
C68 C67 H67 119.8 . . ?
C63 C68 C67 120.3(5) . . ?
C63 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C70 C69 P4 120.6(4) . . ?
C70 C69 C74 119.8(5) . . ?
C74 C69 P4 119.6(4) . . ?
C69 C70 H70 120.1 . . ?
C69 C70 C71 119.7(6) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 120.4 . . ?
C72 C71 C70 119.2(7) . . ?
C72 C71 H71 120.4 . . ?
C71 C72 H72 119.5 . . ?
C71 C72 C73 121.1(6) . . ?
C73 C72 H72 119.5 . . ?
C72 C73 H73 120.4 . . ?
C74 C73 C72 119.3(6) . . ?
C74 C73 H73 120.4 . . ?
C69 C74 H74 119.6 . . ?
C73 C74 C69 120.8(6) . . ?
C73 C74 H74 119.6 . . ?
C76 C75 P4 125.0(4) . . ?
C76 C75 C80 118.7(5) . . ?
C80 C75 P4 116.3(4) . . ?
C75 C76 H76 119.4 . . ?
C77 C76 C75 121.2(6) . . ?
C77 C76 H76 119.4 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.0(6) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.2 . . ?
C79 C78 C77 119.7(6) . . ?
C79 C78 H78 120.2 . . ?
C78 C79 H79 120.2 . . ?
C80 C79 C78 119.6(6) . . ?
C80 C79 H79 120.2 . . ?
C75 C80 H80 119.6 . . ?
C79 C80 C75 120.8(6) . . ?
C79 C80 H80 119.6 . . ?
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 Cl1 2.3897(13) . ?
Pd1 P1 2.2790(11) . ?
Pd1 P2 2.2845(11) . ?
Pd1 C1 2.026(4) . ?
P1 C7 1.836(5) . ?
P1 C17 1.810(5) . ?
P1 C23 1.813(5) . ?
P2 C12 1.840(5) . ?
P2 C29 1.822(4) . ?
P2 C35 1.818(5) . ?
O1 C9 1.212(7) . ?
O2 N1 1.398(6) . ?
O2 C11 1.445(7) . ?
O3 C14 1.236(7) . ?
O4 N2 1.398(6) . ?
O4 C16 1.440(9) . ?
N1 C9 1.365(7) . ?
N1 C10 1.444(7) . ?
N2 C14 1.339(7) . ?
N2 C15 1.451(8) . ?
C1 C2 1.404(6) . ?
C1 C6 1.410(6) . ?
C2 C3 1.384(6) . ?
C2 C12 1.534(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(7) . ?
C6 C7 1.508(6) . ?
C7 H7 1.0000 . ?
C7 C8 1.541(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.510(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.547(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.508(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.383(7) . ?
C17 C22 1.376(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.341(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.367(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(7) . ?
C23 C28 1.386(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.361(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(7) . ?
C29 C34 1.392(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(8) . ?
C35 C40 1.367(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.318(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(8) . ?
C40 H40 0.9500 . ?
Pd2 Cl2 2.3792(13) . ?
Pd2 P3 2.2955(12) . ?
Pd2 P4 2.3008(12) . ?
Pd2 C41 2.033(4) . ?
P3 C52 1.850(5) . ?
P3 C57 1.831(5) . ?
P3 C63 1.821(5) . ?
P4 C47 1.832(5) . ?
P4 C69 1.827(5) . ?
P4 C75 1.821(5) . ?
O5 C54 1.224(7) . ?
O6 N3 1.417(7) . ?
O6 C56 1.433(8) . ?
O7 C49 1.205(6) . ?
O8 N4 1.410(7) . ?
O8 C51 1.463(10) . ?
N3 C54 1.336(8) . ?
N3 C55 1.450(8) . ?
N4 C49 1.341(7) . ?
N4 C50 1.436(7) . ?
C41 C42 1.407(7) . ?
C41 C46 1.417(7) . ?
C42 C43 1.398(6) . ?
C42 C52 1.515(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.399(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(7) . ?
C46 C47 1.516(7) . ?
C47 H47 1.0000 . ?
C47 C48 1.539(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.516(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.545(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.527(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.377(7) . ?
C57 C62 1.379(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.387(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.393(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.345(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.406(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.397(7) . ?
C63 C68 1.391(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.376(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.408(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.390(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.393(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.393(8) . ?
C69 C74 1.399(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.399(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.390(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.394(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.369(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.383(8) . ?
C75 C80 1.405(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.381(8) . ?
C77 H77 0.9500 . ?
C77 C78 1.403(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.392(11) . ?
C79 H79 0.9500 . ?
C79 C80 1.390(9) . ?
C80 H80 0.9500 . ?
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 -0.268 0.112 0.473 87.0 52.7 ?
2 0.268 0.612 0.527 87.0 52.6 ?
3 0.167 0.272 0.200 7.3 0.0 ?
4 0.833 0.772 0.800 7.3 0.0 ?
