 
data_sch-3-56_sq 
  
_audit_creation_method            'SHELXL-2014/7' 
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C58 H86 O2 P2 Pd' 
_chemical_formula_weight          983.60 
  
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' 
 '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' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    13.1404(4) 
_cell_length_b                    15.1572(5) 
_cell_length_c                    17.8921(6) 
_cell_angle_alpha                 66.287(2) 
_cell_angle_beta                  68.975(2) 
_cell_angle_gamma                 80.956(2) 
_cell_volume                      3045.16(18) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     9948 
_cell_measurement_theta_min       2.23 
_cell_measurement_theta_max       27.57 
  
_exptl_crystal_description        Plate 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.073 
_exptl_crystal_F_000              1052 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.399 
_exptl_crystal_size_mid           0.271 
_exptl_crystal_size_min           0.080 
_exptl_absorpt_coefficient_mu     0.392 
_shelx_estimated_absorpt_T_min    0.859 
_shelx_estimated_absorpt_T_max    0.969 
_exptl_absorpt_correction_type    Multi-scan 
_exptl_absorpt_correction_T_min   0.6615 
_exptl_absorpt_correction_T_max   0.7457 
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2014)' 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             85501 
_diffrn_reflns_av_unetI/netI      0.0481 
_diffrn_reflns_av_R_equivalents   0.0577 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          1.468 
_diffrn_reflns_theta_max          28.299 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.991 
_diffrn_measured_fraction_theta_full  0.999 
_diffrn_reflns_Laue_measured_fraction_max    0.991 
_diffrn_reflns_Laue_measured_fraction_full   0.999 
_diffrn_reflns_point_group_measured_fraction_max   0.991 
_diffrn_reflns_point_group_measured_fraction_full  0.999 
_reflns_number_total              15023 
_reflns_number_gt                 12471 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0443P)²+1.6512P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          15023 
_refine_ls_number_parameters      568 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0516 
_refine_ls_R_factor_gt            0.0401 
_refine_ls_wR_factor_ref          0.1015 
_refine_ls_wR_factor_gt           0.0958 
_refine_ls_goodness_of_fit_ref    1.026 
_refine_ls_restrained_S_all       1.026 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
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 0.46507(2) 0.35911(2) 0.32094(2) 0.02065(5) Uani 1 1 d . . . . . 
P1 P 0.28490(4) 0.42191(4) 0.33675(4) 0.02305(12) Uani 1 1 d . . . . . 
P2 P 0.63269(4) 0.27477(4) 0.28920(4) 0.02309(12) Uani 1 1 d . . . . . 
O1 O 0.39582(12) 0.22876(10) 0.42427(9) 0.0261(3) Uani 1 1 d . . . . . 
O2 O 0.42636(14) 0.29116(12) 0.50713(11) 0.0373(4) Uani 1 1 d . . . . . 
C1 C 0.21035(17) 0.46217(16) 0.42790(14) 0.0275(5) Uani 1 1 d . . . . . 
H1A H 0.1410 0.4937 0.4181 0.033 Uiso 1 1 calc R U . . . 
C2 C 0.1781(2) 0.38174(18) 0.51780(15) 0.0392(6) Uani 1 1 d . . . . . 
H2A H 0.1353 0.3329 0.5186 0.047 Uiso 1 1 calc R U . . . 
H2B H 0.2446 0.3497 0.5312 0.047 Uiso 1 1 calc R U . . . 
C3 C 0.1104(2) 0.42304(19) 0.58622(16) 0.0417(6) Uani 1 1 d . . . . . 
H3A H 0.0410 0.4501 0.5755 0.050 Uiso 1 1 calc R U . . . 
H3B H 0.0925 0.3706 0.6440 0.050 Uiso 1 1 calc R U . . . 
C4 C 0.1708(2) 0.5011(2) 0.58501(19) 0.0499(7) Uani 1 1 d . . . . . 
H4A H 0.1228 0.5292 0.6271 0.060 Uiso 1 1 calc R U . . . 
H4B H 0.2356 0.4724 0.6027 0.060 Uiso 1 1 calc R U . . . 
C5 C 0.2064(2) 0.5793(2) 0.49688(19) 0.0540(8) Uani 1 1 d . . . . . 
H5A H 0.2505 0.6264 0.4972 0.065 Uiso 1 1 calc R U . . . 
H5B H 0.1412 0.6138 0.4825 0.065 Uiso 1 1 calc R U . . . 
C6 C 0.2738(2) 0.5389(2) 0.42752(18) 0.0442(7) Uani 1 1 d . . . . . 
H6A H 0.2924 0.5920 0.3700 0.053 Uiso 1 1 calc R U . . . 
H6B H 0.3426 0.5103 0.4384 0.053 Uiso 1 1 calc R U . . . 
C7 C 0.19923(17) 0.32178(15) 0.36074(14) 0.0258(4) Uani 1 1 d . . . . . 
H7A H 0.1990 0.2748 0.4192 0.031 Uiso 1 1 calc R U . . . 
C8 C 0.24629(18) 0.26521(16) 0.30123(15) 0.0301(5) Uani 1 1 d . . . . . 
H8A H 0.2406 0.3048 0.2434 0.036 Uiso 1 1 calc R U . . . 
H8B H 0.3244 0.2505 0.2947 0.036 Uiso 1 1 calc R U . . . 
C9 C 0.1852(2) 0.17233(17) 0.33816(17) 0.0376(6) Uani 1 1 d . . . . . 
H9A H 0.1958 0.1307 0.3939 0.045 Uiso 1 1 calc R U . . . 
H9B H 0.2150 0.1376 0.2981 0.045 Uiso 1 1 calc R U . . . 
C10 C 0.0631(2) 0.1918(2) 0.3521(2) 0.0471(7) Uani 1 1 d . . . . . 
H10A H 0.0518 0.2252 0.2954 0.056 Uiso 1 1 calc R U . . . 
H10B H 0.0245 0.1297 0.3812 0.056 Uiso 1 1 calc R U . . . 
C11 C 0.0153(2) 0.25301(19) 0.4063(2) 0.0447(7) Uani 1 1 d . . . . . 
H11A H 0.0161 0.2152 0.4660 0.054 Uiso 1 1 calc R U . . . 
H11B H -0.0615 0.2695 0.4090 0.054 Uiso 1 1 calc R U . . . 
C12 C 0.07858(18) 0.34579(17) 0.36979(17) 0.0344(5) Uani 1 1 d . . . . . 
H12A H 0.0478 0.3817 0.4087 0.041 Uiso 1 1 calc R U . . . 
H12B H 0.0717 0.3871 0.3126 0.041 Uiso 1 1 calc R U . . . 
C13 C 0.27118(17) 0.52634(15) 0.24023(14) 0.0266(5) Uani 1 1 d . . . . . 
H13A H 0.3336 0.5689 0.2218 0.032 Uiso 1 1 calc R U . . . 
C14 C 0.16924(19) 0.59138(17) 0.25105(16) 0.0342(5) Uani 1 1 d . . . . . 
H14A H 0.1042 0.5548 0.2655 0.041 Uiso 1 1 calc R U . . . 
H14B H 0.1592 0.6121 0.2991 0.041 Uiso 1 1 calc R U . . . 
C15 C 0.1804(2) 0.68000(18) 0.16780(17) 0.0416(6) Uani 1 1 d . . . . . 
H15A H 0.1130 0.7199 0.1753 0.050 Uiso 1 1 calc R U . . . 
H15B H 0.2418 0.7193 0.1562 0.050 Uiso 1 1 calc R U . . . 
C16 C 0.2005(2) 0.65186(19) 0.09092(17) 0.0445(7) Uani 1 1 d . . . . . 
H16A H 0.2117 0.7106 0.0377 0.053 Uiso 1 1 calc R U . . . 
H16B H 0.1358 0.6186 0.0995 0.053 Uiso 1 1 calc R U . . . 
C17 C 0.3004(2) 0.58569(18) 0.08064(16) 0.0414(6) Uani 1 1 d . . . . . 
H17A H 0.3663 0.6215 0.0656 0.050 Uiso 1 1 calc R U . . . 
H17B H 0.3093 0.5647 0.0329 0.050 Uiso 1 1 calc R U . . . 
C18 C 0.28912(19) 0.49728(16) 0.16390(14) 0.0315(5) Uani 1 1 d . . . . . 
H18A H 0.3559 0.4567 0.1563 0.038 Uiso 1 1 calc R U . . . 
H18B H 0.2268 0.4586 0.1762 0.038 Uiso 1 1 calc R U . . . 
C19 C 0.75837(17) 0.34041(16) 0.20543(15) 0.0292(5) Uani 1 1 d . . . . . 
H19A H 0.7335 0.3895 0.1578 0.035 Uiso 1 1 calc R U . . . 
C20 C 0.80763(19) 0.39791(18) 0.23733(17) 0.0379(6) Uani 1 1 d . . . . . 
H20A H 0.8349 0.3528 0.2843 0.045 Uiso 1 1 calc R U . . . 
H20B H 0.7503 0.4393 0.2612 0.045 Uiso 1 1 calc R U . . . 
C21 C 0.9017(2) 0.46106(19) 0.16420(19) 0.0474(7) Uani 1 1 d . . . . . 
H21A H 0.8729 0.5108 0.1201 0.057 Uiso 1 1 calc R U . . . 
H21B H 0.9340 0.4944 0.1878 0.057 Uiso 1 1 calc R U . . . 
C22 C 0.9890(2) 0.4019(2) 0.12225(19) 0.0502(7) Uani 1 1 d . . . . . 
H22A H 1.0237 0.3570 0.1646 0.060 Uiso 1 1 calc R U . . . 
H22B H 1.0459 0.4451 0.0731 0.060 Uiso 1 1 calc R U . . . 
C23 C 0.9406(2) 0.3452(2) 0.09028(18) 0.0496(7) Uani 1 1 d . . . . . 
H23A H 0.9985 0.3048 0.0655 0.060 Uiso 1 1 calc R U . . . 
H23B H 0.9127 0.3906 0.0438 0.060 Uiso 1 1 calc R U . . . 
C24 C 0.8477(2) 0.28060(19) 0.16273(17) 0.0409(6) Uani 1 1 d . . . . . 
H24A H 0.8768 0.2310 0.2067 0.049 Uiso 1 1 calc R U . . . 
H24B H 0.8161 0.2473 0.1387 0.049 Uiso 1 1 calc R U . . . 
C25 C 0.61577(18) 0.18894(15) 0.24487(14) 0.0262(5) Uani 1 1 d . . . . . 
H25A H 0.6878 0.1555 0.2299 0.031 Uiso 1 1 calc R U . . . 
C26 C 0.5888(2) 0.24202(16) 0.16033(15) 0.0305(5) Uani 1 1 d . . . . . 
H26A H 0.5173 0.2755 0.1726 0.037 Uiso 1 1 calc R U . . . 
H26B H 0.6447 0.2912 0.1192 0.037 Uiso 1 1 calc R U . . . 
C27 C 0.5852(2) 0.17201(18) 0.11923(16) 0.0398(6) Uani 1 1 d . . . . . 
H27A H 0.5632 0.2075 0.0672 0.048 Uiso 1 1 calc R U . . . 
H27B H 0.6590 0.1442 0.1008 0.048 Uiso 1 1 calc R U . . . 
C28 C 0.5055(2) 0.09088(18) 0.18185(17) 0.0410(6) Uani 1 1 d . . . . . 
H28A H 0.4302 0.1176 0.1936 0.049 Uiso 1 1 calc R U . . . 
H28B H 0.5104 0.0438 0.1551 0.049 Uiso 1 1 calc R U . . . 
C29 C 0.5292(2) 0.03998(17) 0.26621(16) 0.0379(6) Uani 1 1 d . . . . . 
H29A H 0.6006 0.0061 0.2554 0.045 Uiso 1 1 calc R U . . . 
H29B H 0.4728 -0.0089 0.3068 0.045 Uiso 1 1 calc R U . . . 
C30 C 0.53127(19) 0.11009(15) 0.30746(15) 0.0300(5) Uani 1 1 d . . . . . 
H30A H 0.5497 0.0746 0.3611 0.036 Uiso 1 1 calc R U . . . 
H30B H 0.4582 0.1401 0.3229 0.036 Uiso 1 1 calc R U . . . 
C31 C 0.66297(17) 0.19435(15) 0.38906(14) 0.0253(4) Uani 1 1 d . . . . . 
H31A H 0.5952 0.1560 0.4264 0.030 Uiso 1 1 calc R U . . . 
C32 C 0.75344(19) 0.11872(16) 0.38118(15) 0.0321(5) Uani 1 1 d . . . . . 
H32A H 0.8251 0.1506 0.3506 0.039 Uiso 1 1 calc R U . . . 
H32B H 0.7438 0.0849 0.3470 0.039 Uiso 1 1 calc R U . . . 
C33 C 0.7506(2) 0.04545(17) 0.47116(17) 0.0398(6) Uani 1 1 d . . . . . 
H33A H 0.6820 0.0090 0.4990 0.048 Uiso 1 1 calc R U . . . 
H33B H 0.8121 -0.0010 0.4651 0.048 Uiso 1 1 calc R U . . . 
C34 C 0.7583(2) 0.09406(17) 0.52836(17) 0.0377(6) Uani 1 1 d . . . . . 
H34A H 0.7486 0.0454 0.5873 0.045 Uiso 1 1 calc R U . . . 
H34B H 0.8317 0.1218 0.5055 0.045 Uiso 1 1 calc R U . . . 
C35 C 0.6730(2) 0.17307(16) 0.53265(15) 0.0336(5) Uani 1 1 d . . . . . 
H35A H 0.6846 0.2068 0.5661 0.040 Uiso 1 1 calc R U . . . 
H35B H 0.5998 0.1440 0.5633 0.040 Uiso 1 1 calc R U . . . 
C36 C 0.67709(19) 0.24612(16) 0.44282(15) 0.0288(5) Uani 1 1 d . . . . . 
H36A H 0.7479 0.2795 0.4136 0.035 Uiso 1 1 calc R U . . . 
H36B H 0.6183 0.2951 0.4481 0.035 Uiso 1 1 calc R U . . . 
C37 C 0.39122(17) 0.22773(15) 0.49713(14) 0.0258(4) Uani 1 1 d . . . . . 
C38 C 0.3372(2) 0.14098(18) 0.57493(16) 0.0462(7) Uani 1 1 d . . . . . 
H38A H 0.3138 0.0975 0.5560 0.069 Uiso 1 1 calc R U . . . 
H38B H 0.3890 0.1071 0.6056 0.069 Uiso 1 1 calc R U . . . 
H38C H 0.2735 0.1621 0.6137 0.069 Uiso 1 1 calc R U . . . 
C39 C 0.52981(16) 0.48491(15) 0.23019(14) 0.0231(4) Uani 1 1 d . . . . . 
C40 C 0.52930(16) 0.55660(15) 0.26751(14) 0.0240(4) Uani 1 1 d . . . . . 
C41 C 0.55617(17) 0.53075(16) 0.34240(14) 0.0267(5) Uani 1 1 d . . . . . 
H41A H 0.5782 0.4663 0.3693 0.032 Uiso 1 1 calc R U . . . 
C42 C 0.55104(18) 0.59822(18) 0.37811(15) 0.0324(5) Uani 1 1 d . . . . . 
H42A H 0.5712 0.5797 0.4284 0.039 Uiso 1 1 calc R U . . . 
C43 C 0.5173(2) 0.69136(18) 0.34163(17) 0.0368(6) Uani 1 1 d . . . . . 
H43A H 0.5133 0.7369 0.3667 0.044 Uiso 1 1 calc R U . . . 
C44 C 0.48897(19) 0.71817(17) 0.26781(16) 0.0339(5) Uani 1 1 d . . . . . 
H44A H 0.4653 0.7824 0.2423 0.041 Uiso 1 1 calc R U . . . 
C45 C 0.49500(18) 0.65248(15) 0.23125(15) 0.0289(5) Uani 1 1 d . . . . . 
H45A H 0.4756 0.6721 0.1805 0.035 Uiso 1 1 calc R U . . . 
C46 C 0.56689(17) 0.50414(15) 0.14465(14) 0.0260(4) Uani 1 1 d . . . . . 
H46A H 0.5534 0.4560 0.1281 0.031 Uiso 1 1 calc R U . . . 
C47 C 0.62573(17) 0.58976(15) 0.07277(14) 0.0261(5) Uani 1 1 d . . . . . 
C48 C 0.70071(19) 0.63942(17) 0.07973(15) 0.0323(5) Uani 1 1 d . . . . . 
H48A H 0.7141 0.6193 0.1330 0.039 Uiso 1 1 calc R U . . . 
C49 C 0.7559(2) 0.71780(18) 0.00976(17) 0.0410(6) Uani 1 1 d . . . . . 
H49A H 0.8071 0.7507 0.0153 0.049 Uiso 1 1 calc R U . . . 
C50 C 0.7366(2) 0.74804(18) -0.06787(17) 0.0459(7) Uani 1 1 d . . . . . 
H50A H 0.7742 0.8018 -0.1156 0.055 Uiso 1 1 calc R U . . . 
C51 C 0.6630(2) 0.70036(19) -0.07595(16) 0.0425(6) Uani 1 1 d . . . . . 
H51A H 0.6492 0.7215 -0.1292 0.051 Uiso 1 1 calc R U . . . 
C52 C 0.6087(2) 0.62135(17) -0.00643(15) 0.0333(5) Uani 1 1 d . . . . . 
H52A H 0.5590 0.5881 -0.0130 0.040 Uiso 1 1 calc R U . . . 
C53 C 0.7958(4) 0.7629(4) 0.1942(4) 0.1046(16) Uani 1 1 d . . . . . 
H53A H 0.7596 0.7135 0.2471 0.126 Uiso 1 1 calc R U . . . 
C54 C 0.8949(4) 0.7473(4) 0.1490(4) 0.1041(16) Uani 1 1 d . . . . . 
H54A H 0.9296 0.6867 0.1693 0.125 Uiso 1 1 calc R U . . . 
C55 C 0.9506(4) 0.8190(4) 0.0709(4) 0.1050(16) Uani 1 1 d . . . . . 
H55A H 1.0227 0.8076 0.0382 0.126 Uiso 1 1 calc R U . . . 
C56 C 0.8983(6) 0.9072(4) 0.0421(4) 0.137(2) Uani 1 1 d . . . . . 
H56A H 0.9334 0.9568 -0.0111 0.164 Uiso 1 1 calc R U . . . 
C57 C 0.7909(5) 0.9215(4) 0.0944(5) 0.133(2) Uani 1 1 d . . . . . 
H57A H 0.7539 0.9817 0.0779 0.160 Uiso 1 1 calc R U . . . 
C58 C 0.7437(4) 0.8487(4) 0.1665(4) 0.1118(18) Uani 1 1 d . . . . . 
H58A H 0.6708 0.8568 0.2001 0.134 Uiso 1 1 calc R U . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
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 C39 2.006(2) . ? 
Pd1 O1 2.1377(14) . ? 
Pd1 P2 2.3683(5) . ? 
Pd1 P1 2.3704(6) . ? 
P1 C7 1.850(2) . ? 
P1 C13 1.859(2) . ? 
P1 C1 1.860(2) . ? 
P2 C25 1.849(2) . ? 
P2 C31 1.856(2) . ? 
P2 C19 1.872(2) . ? 
O1 C37 1.277(3) . ? 
O2 C37 1.228(3) . ? 
C1 C6 1.530(3) . ? 
C1 C2 1.533(3) . ? 
C1 H1A 1.0000 . ? 
C2 C3 1.530(3) . ? 
C2 H2A 0.9900 . ? 
C2 H2B 0.9900 . ? 
C3 C4 1.515(4) . ? 
C3 H3A 0.9900 . ? 
C3 H3B 0.9900 . ? 
C4 C5 1.501(4) . ? 
C4 H4A 0.9900 . ? 
C4 H4B 0.9900 . ? 
C5 C6 1.534(3) . ? 
C5 H5A 0.9900 . ? 
C5 H5B 0.9900 . ? 
C6 H6A 0.9900 . ? 
C6 H6B 0.9900 . ? 
C7 C8 1.532(3) . ? 
C7 C12 1.534(3) . ? 
C7 H7A 1.0000 . ? 
C8 C9 1.513(3) . ? 
C8 H8A 0.9900 . ? 
C8 H8B 0.9900 . ? 
C9 C10 1.531(4) . ? 
C9 H9A 0.9900 . ? 
C9 H9B 0.9900 . ? 
C10 C11 1.517(4) . ? 
C10 H10A 0.9900 . ? 
C10 H10B 0.9900 . ? 
C11 C12 1.528(3) . ? 
C11 H11A 0.9900 . ? 
C11 H11B 0.9900 . ? 
C12 H12A 0.9900 . ? 
C12 H12B 0.9900 . ? 
C13 C18 1.528(3) . ? 
C13 C14 1.535(3) . ? 
C13 H13A 1.0000 . ? 
C14 C15 1.530(3) . ? 
C14 H14A 0.9900 . ? 
C14 H14B 0.9900 . ? 
C15 C16 1.523(4) . ? 
C15 H15A 0.9900 . ? 
C15 H15B 0.9900 . ? 
C16 C17 1.525(4) . ? 
C16 H16A 0.9900 . ? 
C16 H16B 0.9900 . ? 
C17 C18 1.528(3) . ? 
C17 H17A 0.9900 . ? 
C17 H17B 0.9900 . ? 
C18 H18A 0.9900 . ? 
C18 H18B 0.9900 . ? 
C19 C20 1.532(3) . ? 
C19 C24 1.537(3) . ? 
C19 H19A 1.0000 . ? 
C20 C21 1.536(3) . ? 
C20 H20A 0.9900 . ? 
C20 H20B 0.9900 . ? 
C21 C22 1.511(4) . ? 
C21 H21A 0.9900 . ? 
C21 H21B 0.9900 . ? 
C22 C23 1.516(4) . ? 
C22 H22A 0.9900 . ? 
C22 H22B 0.9900 . ? 
C23 C24 1.533(3) . ? 
C23 H23A 0.9900 . ? 
C23 H23B 0.9900 . ? 
C24 H24A 0.9900 . ? 
C24 H24B 0.9900 . ? 
C25 C30 1.537(3) . ? 
C25 C26 1.542(3) . ? 
C25 H25A 1.0000 . ? 
C26 C27 1.529(3) . ? 
C26 H26A 0.9900 . ? 
C26 H26B 0.9900 . ? 
C27 C28 1.523(3) . ? 
C27 H27A 0.9900 . ? 
C27 H27B 0.9900 . ? 
C28 C29 1.516(4) . ? 
C28 H28A 0.9900 . ? 
C28 H28B 0.9900 . ? 
C29 C30 1.526(3) . ? 
C29 H29A 0.9900 . ? 
C29 H29B 0.9900 . ? 
C30 H30A 0.9900 . ? 
C30 H30B 0.9900 . ? 
C31 C32 1.526(3) . ? 
C31 C36 1.535(3) . ? 
C31 H31A 1.0000 . ? 
C32 C33 1.536(3) . ? 
C32 H32A 0.9900 . ? 
C32 H32B 0.9900 . ? 
C33 C34 1.518(4) . ? 
C33 H33A 0.9900 . ? 
C33 H33B 0.9900 . ? 
C34 C35 1.512(3) . ? 
C34 H34A 0.9900 . ? 
C34 H34B 0.9900 . ? 
C35 C36 1.529(3) . ? 
C35 H35A 0.9900 . ? 
C35 H35B 0.9900 . ? 
C36 H36A 0.9900 . ? 
C36 H36B 0.9900 . ? 
C37 C38 1.511(3) . ? 
C38 H38A 0.9800 . ? 
C38 H38B 0.9800 . ? 
C38 H38C 0.9800 . ? 
C39 C46 1.347(3) . ? 
C39 C40 1.485(3) . ? 
C40 C41 1.396(3) . ? 
C40 C45 1.408(3) . ? 
C41 C42 1.390(3) . ? 
C41 H41A 0.9500 . ? 
C42 C43 1.373(3) . ? 
C42 H42A 0.9500 . ? 
C43 C44 1.386(4) . ? 
C43 H43A 0.9500 . ? 
C44 C45 1.374(3) . ? 
C44 H44A 0.9500 . ? 
C45 H45A 0.9500 . ? 
C46 C47 1.482(3) . ? 
C46 H46A 0.9500 . ? 
C47 C52 1.391(3) . ? 
C47 C48 1.396(3) . ? 
C48 C49 1.388(3) . ? 
C48 H48A 0.9500 . ? 
C49 C50 1.381(4) . ? 
C49 H49A 0.9500 . ? 
C50 C51 1.372(4) . ? 
C50 H50A 0.9500 . ? 
C51 C52 1.387(3) . ? 
C51 H51A 0.9500 . ? 
C52 H52A 0.9500 . ? 
C53 C54 1.306(6) . ? 
C53 C58 1.361(7) . ? 
C53 H53A 0.9500 . ? 
C54 C55 1.401(7) . ? 
C54 H54A 0.9500 . ? 
C55 C56 1.391(7) . ? 
C55 H55A 0.9500 . ? 
C56 C57 1.426(8) . ? 
C56 H56A 0.9500 . ? 
C57 C58 1.328(8) . ? 
C57 H57A 0.9500 . ? 
C58 H58A 0.9500 . ? 
  
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 
C39 Pd1 O1 176.00(7) . . ? 
C39 Pd1 P2 92.53(6) . . ? 
O1 Pd1 P2 88.67(4) . . ? 
C39 Pd1 P1 92.17(6) . . ? 
O1 Pd1 P1 87.55(4) . . ? 
P2 Pd1 P1 165.85(2) . . ? 
C7 P1 C13 110.09(10) . . ? 
C7 P1 C1 101.70(10) . . ? 
C13 P1 C1 103.71(10) . . ? 
C7 P1 Pd1 106.58(7) . . ? 
C13 P1 Pd1 114.06(7) . . ? 
C1 P1 Pd1 119.89(7) . . ? 
C25 P2 C31 102.81(10) . . ? 
C25 P2 C19 102.16(10) . . ? 
C31 P2 C19 110.09(10) . . ? 
C25 P2 Pd1 107.84(7) . . ? 
C31 P2 Pd1 111.47(7) . . ? 
C19 P2 Pd1 120.52(7) . . ? 
C37 O1 Pd1 111.58(13) . . ? 
C6 C1 C2 109.5(2) . . ? 
C6 C1 P1 111.33(15) . . ? 
C2 C1 P1 115.42(15) . . ? 
C6 C1 H1A 106.7 . . ? 
C2 C1 H1A 106.7 . . ? 
P1 C1 H1A 106.7 . . ? 
C3 C2 C1 110.4(2) . . ? 
C3 C2 H2A 109.6 . . ? 
C1 C2 H2A 109.6 . . ? 
C3 C2 H2B 109.6 . . ? 
C1 C2 H2B 109.6 . . ? 
H2A C2 H2B 108.1 . . ? 
C4 C3 C2 111.6(2) . . ? 
C4 C3 H3A 109.3 . . ? 
C2 C3 H3A 109.3 . . ? 
C4 C3 H3B 109.3 . . ? 
C2 C3 H3B 109.3 . . ? 
H3A C3 H3B 108.0 . . ? 
C5 C4 C3 111.4(2) . . ? 
C5 C4 H4A 109.4 . . ? 
C3 C4 H4A 109.4 . . ? 
C5 C4 H4B 109.4 . . ? 
C3 C4 H4B 109.4 . . ? 
H4A C4 H4B 108.0 . . ? 
C4 C5 C6 111.7(2) . . ? 
C4 C5 H5A 109.3 . . ? 
C6 C5 H5A 109.3 . . ? 
C4 C5 H5B 109.3 . . ? 
C6 C5 H5B 109.3 . . ? 
H5A C5 H5B 107.9 . . ? 
C1 C6 C5 110.9(2) . . ? 
C1 C6 H6A 109.5 . . ? 
C5 C6 H6A 109.5 . . ? 
C1 C6 H6B 109.5 . . ? 
C5 C6 H6B 109.5 . . ? 
H6A C6 H6B 108.0 . . ? 
C8 C7 C12 109.54(19) . . ? 
C8 C7 P1 114.60(15) . . ? 
C12 C7 P1 116.59(15) . . ? 
C8 C7 H7A 104.9 . . ? 
C12 C7 H7A 104.9 . . ? 
P1 C7 H7A 104.9 . . ? 
C9 C8 C7 110.37(19) . . ? 
C9 C8 H8A 109.6 . . ? 
C7 C8 H8A 109.6 . . ? 
C9 C8 H8B 109.6 . . ? 
C7 C8 H8B 109.6 . . ? 
H8A C8 H8B 108.1 . . ? 
C8 C9 C10 111.3(2) . . ? 
C8 C9 H9A 109.4 . . ? 
C10 C9 H9A 109.4 . . ? 
C8 C9 H9B 109.4 . . ? 
C10 C9 H9B 109.4 . . ? 
H9A C9 H9B 108.0 . . ? 
C11 C10 C9 111.6(2) . . ? 
C11 C10 H10A 109.3 . . ? 
C9 C10 H10A 109.3 . . ? 
C11 C10 H10B 109.3 . . ? 
C9 C10 H10B 109.3 . . ? 
H10A C10 H10B 108.0 . . ? 
C10 C11 C12 112.1(2) . . ? 
C10 C11 H11A 109.2 . . ? 
C12 C11 H11A 109.2 . . ? 
C10 C11 H11B 109.2 . . ? 
C12 C11 H11B 109.2 . . ? 
H11A C11 H11B 107.9 . . ? 
C11 C12 C7 109.9(2) . . ? 
C11 C12 H12A 109.7 . . ? 
C7 C12 H12A 109.7 . . ? 
C11 C12 H12B 109.7 . . ? 
C7 C12 H12B 109.7 . . ? 
H12A C12 H12B 108.2 . . ? 
C18 C13 C14 109.63(19) . . ? 
C18 C13 P1 112.10(15) . . ? 
C14 C13 P1 118.53(15) . . ? 
C18 C13 H13A 105.1 . . ? 
C14 C13 H13A 105.1 . . ? 
P1 C13 H13A 105.1 . . ? 
C15 C14 C13 110.41(19) . . ? 
C15 C14 H14A 109.6 . . ? 
C13 C14 H14A 109.6 . . ? 
C15 C14 H14B 109.6 . . ? 
C13 C14 H14B 109.6 . . ? 
H14A C14 H14B 108.1 . . ? 
C16 C15 C14 111.7(2) . . ? 
C16 C15 H15A 109.3 . . ? 
C14 C15 H15A 109.3 . . ? 
C16 C15 H15B 109.3 . . ? 
C14 C15 H15B 109.3 . . ? 
H15A C15 H15B 108.0 . . ? 
C15 C16 C17 110.6(2) . . ? 
C15 C16 H16A 109.5 . . ? 
C17 C16 H16A 109.5 . . ? 
C15 C16 H16B 109.5 . . ? 
C17 C16 H16B 109.5 . . ? 
H16A C16 H16B 108.1 . . ? 
C16 C17 C18 110.9(2) . . ? 
C16 C17 H17A 109.5 . . ? 
C18 C17 H17A 109.5 . . ? 
C16 C17 H17B 109.5 . . ? 
C18 C17 H17B 109.5 . . ? 
H17A C17 H17B 108.0 . . ? 
C17 C18 C13 111.3(2) . . ? 
C17 C18 H18A 109.4 . . ? 
C13 C18 H18A 109.4 . . ? 
C17 C18 H18B 109.4 . . ? 
C13 C18 H18B 109.4 . . ? 
H18A C18 H18B 108.0 . . ? 
C20 C19 C24 110.1(2) . . ? 
C20 C19 P2 112.58(16) . . ? 
C24 C19 P2 116.57(16) . . ? 
C20 C19 H19A 105.5 . . ? 
C24 C19 H19A 105.5 . . ? 
P2 C19 H19A 105.5 . . ? 
C19 C20 C21 111.5(2) . . ? 
C19 C20 H20A 109.3 . . ? 
C21 C20 H20A 109.3 . . ? 
C19 C20 H20B 109.3 . . ? 
C21 C20 H20B 109.3 . . ? 
H20A C20 H20B 108.0 . . ? 
C22 C21 C20 111.5(2) . . ? 
C22 C21 H21A 109.3 . . ? 
C20 C21 H21A 109.3 . . ? 
C22 C21 H21B 109.3 . . ? 
C20 C21 H21B 109.3 . . ? 
H21A C21 H21B 108.0 . . ? 
C21 C22 C23 110.6(2) . . ? 
C21 C22 H22A 109.5 . . ? 
C23 C22 H22A 109.5 . . ? 
C21 C22 H22B 109.5 . . ? 
C23 C22 H22B 109.5 . . ? 
H22A C22 H22B 108.1 . . ? 
C22 C23 C24 112.0(2) . . ? 
C22 C23 H23A 109.2 . . ? 
C24 C23 H23A 109.2 . . ? 
C22 C23 H23B 109.2 . . ? 
C24 C23 H23B 109.2 . . ? 
H23A C23 H23B 107.9 . . ? 
C23 C24 C19 110.7(2) . . ? 
C23 C24 H24A 109.5 . . ? 
C19 C24 H24A 109.5 . . ? 
C23 C24 H24B 109.5 . . ? 
C19 C24 H24B 109.5 . . ? 
H24A C24 H24B 108.1 . . ? 
C30 C25 C26 109.38(18) . . ? 
C30 C25 P2 115.07(15) . . ? 
C26 C25 P2 111.24(14) . . ? 
C30 C25 H25A 106.9 . . ? 
C26 C25 H25A 106.9 . . ? 
P2 C25 H25A 106.9 . . ? 
C27 C26 C25 111.28(19) . . ? 
C27 C26 H26A 109.4 . . ? 
C25 C26 H26A 109.4 . . ? 
C27 C26 H26B 109.4 . . ? 
C25 C26 H26B 109.4 . . ? 
H26A C26 H26B 108.0 . . ? 
C28 C27 C26 111.6(2) . . ? 
C28 C27 H27A 109.3 . . ? 
C26 C27 H27A 109.3 . . ? 
C28 C27 H27B 109.3 . . ? 
C26 C27 H27B 109.3 . . ? 
H27A C27 H27B 108.0 . . ? 
C29 C28 C27 111.4(2) . . ? 
C29 C28 H28A 109.3 . . ? 
C27 C28 H28A 109.3 . . ? 
C29 C28 H28B 109.3 . . ? 
C27 C28 H28B 109.3 . . ? 
H28A C28 H28B 108.0 . . ? 
C28 C29 C30 112.0(2) . . ? 
C28 C29 H29A 109.2 . . ? 
C30 C29 H29A 109.2 . . ? 
C28 C29 H29B 109.2 . . ? 
C30 C29 H29B 109.2 . . ? 
H29A C29 H29B 107.9 . . ? 
C29 C30 C25 110.54(19) . . ? 
C29 C30 H30A 109.5 . . ? 
C25 C30 H30A 109.5 . . ? 
C29 C30 H30B 109.5 . . ? 
C25 C30 H30B 109.5 . . ? 
H30A C30 H30B 108.1 . . ? 
C32 C31 C36 109.68(18) . . ? 
C32 C31 P2 117.47(15) . . ? 
C36 C31 P2 114.88(14) . . ? 
C32 C31 H31A 104.4 . . ? 
C36 C31 H31A 104.4 . . ? 
P2 C31 H31A 104.4 . . ? 
C31 C32 C33 110.24(19) . . ? 
C31 C32 H32A 109.6 . . ? 
C33 C32 H32A 109.6 . . ? 
C31 C32 H32B 109.6 . . ? 
C33 C32 H32B 109.6 . . ? 
H32A C32 H32B 108.1 . . ? 
C34 C33 C32 111.9(2) . . ? 
C34 C33 H33A 109.2 . . ? 
C32 C33 H33A 109.2 . . ? 
C34 C33 H33B 109.2 . . ? 
C32 C33 H33B 109.2 . . ? 
H33A C33 H33B 107.9 . . ? 
C35 C34 C33 111.6(2) . . ? 
C35 C34 H34A 109.3 . . ? 
C33 C34 H34A 109.3 . . ? 
C35 C34 H34B 109.3 . . ? 
C33 C34 H34B 109.3 . . ? 
H34A C34 H34B 108.0 . . ? 
C34 C35 C36 112.0(2) . . ? 
C34 C35 H35A 109.2 . . ? 
C36 C35 H35A 109.2 . . ? 
C34 C35 H35B 109.2 . . ? 
C36 C35 H35B 109.2 . . ? 
H35A C35 H35B 107.9 . . ? 
C35 C36 C31 109.81(18) . . ? 
C35 C36 H36A 109.7 . . ? 
C31 C36 H36A 109.7 . . ? 
C35 C36 H36B 109.7 . . ? 
C31 C36 H36B 109.7 . . ? 
H36A C36 H36B 108.2 . . ? 
O2 C37 O1 124.8(2) . . ? 
O2 C37 C38 119.6(2) . . ? 
O1 C37 C38 115.5(2) . . ? 
C37 C38 H38A 109.5 . . ? 
C37 C38 H38B 109.5 . . ? 
H38A C38 H38B 109.5 . . ? 
C37 C38 H38C 109.5 . . ? 
H38A C38 H38C 109.5 . . ? 
H38B C38 H38C 109.5 . . ? 
C46 C39 C40 123.21(19) . . ? 
C46 C39 Pd1 124.35(16) . . ? 
C40 C39 Pd1 112.41(14) . . ? 
C41 C40 C45 117.4(2) . . ? 
C41 C40 C39 121.71(19) . . ? 
C45 C40 C39 120.8(2) . . ? 
C42 C41 C40 120.7(2) . . ? 
C42 C41 H41A 119.6 . . ? 
C40 C41 H41A 119.6 . . ? 
C43 C42 C41 120.9(2) . . ? 
C43 C42 H42A 119.6 . . ? 
C41 C42 H42A 119.6 . . ? 
C42 C43 C44 119.3(2) . . ? 
C42 C43 H43A 120.4 . . ? 
C44 C43 H43A 120.4 . . ? 
C45 C44 C43 120.4(2) . . ? 
C45 C44 H44A 119.8 . . ? 
C43 C44 H44A 119.8 . . ? 
C44 C45 C40 121.3(2) . . ? 
C44 C45 H45A 119.3 . . ? 
C40 C45 H45A 119.3 . . ? 
C39 C46 C47 129.1(2) . . ? 
C39 C46 H46A 115.5 . . ? 
C47 C46 H46A 115.5 . . ? 
C52 C47 C48 117.7(2) . . ? 
C52 C47 C46 119.2(2) . . ? 
C48 C47 C46 123.0(2) . . ? 
C49 C48 C47 120.8(2) . . ? 
C49 C48 H48A 119.6 . . ? 
C47 C48 H48A 119.6 . . ? 
C50 C49 C48 120.1(3) . . ? 
C50 C49 H49A 119.9 . . ? 
C48 C49 H49A 119.9 . . ? 
C51 C50 C49 120.0(2) . . ? 
C51 C50 H50A 120.0 . . ? 
C49 C50 H50A 120.0 . . ? 
C50 C51 C52 120.0(3) . . ? 
C50 C51 H51A 120.0 . . ? 
C52 C51 H51A 120.0 . . ? 
C51 C52 C47 121.4(2) . . ? 
C51 C52 H52A 119.3 . . ? 
C47 C52 H52A 119.3 . . ? 
C54 C53 C58 121.0(6) . . ? 
C54 C53 H53A 119.5 . . ? 
C58 C53 H53A 119.5 . . ? 
C53 C54 C55 120.8(5) . . ? 
C53 C54 H54A 119.6 . . ? 
C55 C54 H54A 119.6 . . ? 
C56 C55 C54 118.8(5) . . ? 
C56 C55 H55A 120.6 . . ? 
C54 C55 H55A 120.6 . . ? 
C55 C56 C57 118.5(5) . . ? 
C55 C56 H56A 120.8 . . ? 
C57 C56 H56A 120.8 . . ? 
C58 C57 C56 118.5(5) . . ? 
C58 C57 H57A 120.8 . . ? 
C56 C57 H57A 120.8 . . ? 
C57 C58 C53 122.4(5) . . ? 
C57 C58 H58A 118.8 . . ? 
C53 C58 H58A 118.8 . . ? 
  
_refine_diff_density_max    0.540 
_refine_diff_density_min   -0.859 
_refine_diff_density_rms    0.067 
  
  
  
  
