#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/73/7117377.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_7117377
loop_
_publ_author_name
'S. Chantal E. Stieber'
'Nuria Huguet'
'Takeharu Kageyama'
'Ivana Jevtovikj'
'Piyal Ariyananda'
'Alvaro Gordillo'
'Stephan A. Schunk'
'Frank Rominger'
'Peter Hofmann'
'Michael Limbach'
_publ_section_title
;
 Acrylate formation from CO2 and ethylene: catalysis with palladium and
 mechanistic insight
;
_journal_name_full               Chem.Commun.
_journal_page_first              10907
_journal_paper_doi               10.1039/C5cc01932J
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C31.5 H56 O2 P2 Pd'
_chemical_formula_weight         635.10
_chemical_name_common            '5 in manuscript'
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-02-20 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.016(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.266(2)
_cell_length_b                   13.8216(11)
_cell_length_c                   18.2436(14)
_cell_measurement_reflns_used    2712
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      2.28
_cell_volume                     6292.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24383
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.908
_diffrn_reflns_theta_min         1.862
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.9437
_exptl_absorpt_correction_T_min  0.8593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0515
_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)+(0.0135P)²+27.2464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3960
_reflns_number_total             5417
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc01932j2.cif
_cod_data_source_block           cst23
_cod_original_cell_volume        6292.2(9)
_cod_original_formula_sum        'C31.50 H56 O2 P2 Pd'
_cod_database_code               7117377
#BEGIN Tags that were not found in dictionaries:
_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_min   0.888
_shelx_estimated_absorpt_t_max   0.932
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.30661(2) 0.41920(3) 0.31617(2) 0.02336(12) Uani 1 1 d . . . . .
P1 P 0.35728(5) 0.35725(10) 0.44144(8) 0.0227(3) Uani 1 1 d . . . . .
P2 P 0.23631(5) 0.41089(10) 0.34852(8) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.2903(2) 0.5134(5) 0.1672(3) 0.0420(15) Uani 1 1 d . . . . .
O1 O 0.27108(19) 0.5652(4) 0.1044(3) 0.0857(18) Uani 1 1 d . . . . .
O2 O 0.26330(15) 0.4887(3) 0.2043(2) 0.0441(11) Uani 1 1 d . . . . .
C2 C 0.3463(2) 0.4762(4) 0.2025(3) 0.0415(15) Uani 1 1 d . . . . .
H2A H 0.3479 0.4291 0.1628 0.050 Uiso 1 1 calc R U . . .
H2B H 0.3701 0.5309 0.2069 0.050 Uiso 1 1 calc R U . . .
C3 C 0.3678(2) 0.4290(5) 0.2847(3) 0.0483(17) Uani 1 1 d . . . . .
H3A H 0.3978 0.4675 0.3268 0.058 Uiso 1 1 calc R U . . .
H3B H 0.3814 0.3636 0.2824 0.058 Uiso 1 1 calc R U . . .
C9 C 0.31655(19) 0.3428(4) 0.4955(3) 0.0258(12) Uani 1 1 d . . . . .
H9A H 0.3303 0.2873 0.5341 0.031 Uiso 1 1 calc R U . . .
H9B H 0.3201 0.4016 0.5287 0.031 Uiso 1 1 calc R U . . .
C10 C 0.25749(19) 0.3261(3) 0.4347(3) 0.0230(11) Uani 1 1 d . . . . .
H10A H 0.2356 0.3355 0.4634 0.028 Uiso 1 1 calc R U . . .
H10B H 0.2522 0.2589 0.4135 0.028 Uiso 1 1 calc R U . . .
C11 C 0.41205(19) 0.4395(3) 0.5068(3) 0.0256(12) Uani 1 1 d . . . . .
H11 H 0.4363 0.4433 0.4810 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3915(2) 0.5418(3) 0.5051(3) 0.0314(13) Uani 1 1 d . . . . .
H12A H 0.3674 0.5420 0.5307 0.038 Uiso 1 1 calc R U . . .
H12B H 0.3705 0.5633 0.4467 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4378(2) 0.6121(4) 0.5518(3) 0.0431(16) Uani 1 1 d . . . . .
H13A H 0.4593 0.6178 0.5221 0.052 Uiso 1 1 calc R U . . .
H13B H 0.4232 0.6769 0.5529 0.052 Uiso 1 1 calc R U . . .
C14 C 0.4737(2) 0.5784(4) 0.6405(3) 0.0426(15) Uani 1 1 d . . . . .
H14A H 0.5049 0.6223 0.6674 0.051 Uiso 1 1 calc R U . . .
H14B H 0.4536 0.5812 0.6726 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4932(2) 0.4759(4) 0.6416(3) 0.0399(15) Uani 1 1 d . . . . .
H15A H 0.5147 0.4545 0.6999 0.048 Uiso 1 1 calc R U . . .
H15B H 0.5166 0.4748 0.6149 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4468(2) 0.4064(4) 0.5966(3) 0.0330(13) Uani 1 1 d . . . . .
H16A H 0.4248 0.4035 0.6256 0.040 Uiso 1 1 calc R U . . .
H16B H 0.4609 0.3407 0.5969 0.040 Uiso 1 1 calc R U . . .
C21 C 0.38902(19) 0.2382(4) 0.4554(3) 0.0271(12) Uani 1 1 d . . . . .
H21 H 0.4038 0.2217 0.5156 0.033 Uiso 1 1 calc R U . . .
C22 C 0.4362(2) 0.2347(4) 0.4366(4) 0.0390(14) Uani 1 1 d . . . . .
H22A H 0.4235 0.2493 0.3772 0.047 Uiso 1 1 calc R U . . .
H22B H 0.4629 0.2844 0.4700 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4624(2) 0.1355(4) 0.4568(4) 0.0480(16) Uani 1 1 d . . . . .
H23A H 0.4776 0.1231 0.5171 0.058 Uiso 1 1 calc R U . . .
H23B H 0.4922 0.1341 0.4426 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4222(2) 0.0567(4) 0.4088(4) 0.0528(18) Uani 1 1 d . . . . .
H24A H 0.4098 0.0653 0.3487 0.063 Uiso 1 1 calc R U . . .
H24B H 0.4399 -0.0073 0.4252 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3745(2) 0.0593(4) 0.4253(4) 0.0497(17) Uani 1 1 d . . . . .
H25A H 0.3862 0.0423 0.4840 0.060 Uiso 1 1 calc R U . . .
H25B H 0.3478 0.0106 0.3900 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3484(2) 0.1591(4) 0.4072(3) 0.0357(14) Uani 1 1 d . . . . .
H26A H 0.3192 0.1598 0.4226 0.043 Uiso 1 1 calc R U . . .
H26B H 0.3325 0.1726 0.3470 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2251(2) 0.5248(4) 0.3893(3) 0.0278(12) Uani 1 1 d . . . . .
H31 H 0.2587 0.5380 0.4419 0.033 Uiso 1 1 calc R U . . .
C32 C 0.2187(2) 0.6092(4) 0.3310(3) 0.0393(15) Uani 1 1 d . . . . .
H32A H 0.2491 0.6092 0.3182 0.047 Uiso 1 1 calc R U . . .
H32B H 0.1852 0.6006 0.2782 0.047 Uiso 1 1 calc R U . . .
C33 C 0.2168(3) 0.7059(4) 0.3697(4) 0.0524(18) Uani 1 1 d . . . . .
H33A H 0.2517 0.7175 0.4194 0.063 Uiso 1 1 calc R U . . .
H33B H 0.2109 0.7585 0.3295 0.063 Uiso 1 1 calc R U . . .
C34 C 0.1726(3) 0.7079(4) 0.3945(4) 0.060(2) Uani 1 1 d . . . . .
H34A H 0.1374 0.7048 0.3441 0.072 Uiso 1 1 calc R U . . .
H34B H 0.1744 0.7694 0.4235 0.072 Uiso 1 1 calc R U . . .
C35 C 0.1780(3) 0.6228(4) 0.4515(4) 0.0547(19) Uani 1 1 d . . . . .
H35A H 0.2111 0.6306 0.5049 0.066 Uiso 1 1 calc R U . . .
H35B H 0.1472 0.6230 0.4634 0.066 Uiso 1 1 calc R U . . .
C36 C 0.1798(2) 0.5263(4) 0.4121(4) 0.0386(15) Uani 1 1 d . . . . .
H36A H 0.1850 0.4731 0.4516 0.046 Uiso 1 1 calc R U . . .
H36B H 0.1452 0.5155 0.3616 0.046 Uiso 1 1 calc R U . . .
C41 C 0.17156(19) 0.3670(4) 0.2658(3) 0.0258(12) Uani 1 1 d . . . . .
H41 H 0.1504 0.4251 0.2353 0.031 Uiso 1 1 calc R U . . .
C42 C 0.1812(2) 0.3066(4) 0.2040(3) 0.0327(13) Uani 1 1 d . . . . .
H42A H 0.2022 0.3452 0.1835 0.039 Uiso 1 1 calc R U . . .
H42B H 0.2026 0.2488 0.2325 0.039 Uiso 1 1 calc R U . . .
C43 C 0.1290(2) 0.2749(4) 0.1307(3) 0.0438(16) Uani 1 1 d . . . . .
H43A H 0.1096 0.3325 0.0983 0.053 Uiso 1 1 calc R U . . .
H43B H 0.1370 0.2327 0.0940 0.053 Uiso 1 1 calc R U . . .
C44 C 0.0938(2) 0.2208(4) 0.1583(4) 0.0521(18) Uani 1 1 d . . . . .
H44A H 0.1111 0.1587 0.1841 0.063 Uiso 1 1 calc R U . . .
H44B H 0.0590 0.2060 0.1093 0.063 Uiso 1 1 calc R U . . .
C45 C 0.0841(2) 0.2797(5) 0.2201(4) 0.0508(17) Uani 1 1 d . . . . .
H45A H 0.0628 0.2409 0.2399 0.061 Uiso 1 1 calc R U . . .
H45B H 0.0632 0.3383 0.1925 0.061 Uiso 1 1 calc R U . . .
C46 C 0.1370(2) 0.3093(4) 0.2941(3) 0.0392(15) Uani 1 1 d . . . . .
H46A H 0.1566 0.2508 0.3243 0.047 Uiso 1 1 calc R U . . .
H46B H 0.1296 0.3491 0.3328 0.047 Uiso 1 1 calc R U . . .
C51 C 0.5201(10) -0.0077(11) 0.2725(12) 0.133(11) Uani 0.5 1 d D U P A -1
H51A H 0.5545 -0.0348 0.2798 0.159 Uiso 0.4 1 calc R U P A -1
H51B H 0.5006 -0.0595 0.2847 0.159 Uiso 0.4 1 calc R U P A -1
C52 C 0.5300(9) 0.0695(11) 0.3271(11) 0.102(7) Uani 0.5 1 d D U P A -1
H52A H 0.5688 0.0838 0.3570 0.123 Uiso 0.4 1 calc R U P A -1
H52B H 0.5178 0.0532 0.3684 0.123 Uiso 0.4 1 calc R U P A -1
C53 C 0.5013(14) 0.1511(12) 0.2794(12) 0.139(11) Uani 0.5 1 d D U P A -1
H53A H 0.4733 0.1707 0.2945 0.167 Uiso 0.4 1 calc R U P A -1
H53B H 0.5259 0.2063 0.2897 0.167 Uiso 0.4 1 calc R U P A -1
C54 C 0.4781(15) 0.1240(13) 0.1966(14) 0.19(2) Uani 0.5 1 d D U P A -1
H54A H 0.4924 0.1643 0.1667 0.224 Uiso 0.4 1 calc R U P A -1
H54B H 0.4388 0.1336 0.1703 0.224 Uiso 0.4 1 calc R U P A -1
C55 C 0.4900(9) 0.0237(12) 0.1919(11) 0.100(6) Uani 0.5 1 d D U P A -1
H55A H 0.4565 -0.0143 0.1637 0.120 Uiso 0.4 1 calc R U P A -1
H55B H 0.5104 0.0164 0.1606 0.120 Uiso 0.4 1 calc R U P A -1
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'
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
O2 Pd1 C3 83.08(19) . .
O2 Pd1 P1 174.65(12) . .
C3 Pd1 P1 95.25(16) . .
O2 Pd1 P2 95.38(11) . .
C3 Pd1 P2 178.44(17) . .
P1 Pd1 P2 86.26(5) . .
C21 P1 C11 104.9(2) . .
C21 P1 C9 102.5(2) . .
C11 P1 C9 105.5(2) . .
C21 P1 Pd1 121.74(17) . .
C11 P1 Pd1 111.64(16) . .
C9 P1 Pd1 109.19(16) . .
C10 P2 C31 104.6(2) . .
C10 P2 C41 107.0(2) . .
C31 P2 C41 108.7(2) . .
C10 P2 Pd1 106.08(16) . .
C31 P2 Pd1 113.08(17) . .
C41 P2 Pd1 116.51(16) . .
O1 C1 O2 122.1(6) . .
O1 C1 C2 120.9(5) . .
O2 C1 C2 117.0(5) . .
C1 O2 Pd1 115.1(4) . .
C3 C2 C1 115.9(5) . .
C3 C2 H2A 108.3 . .
C1 C2 H2A 108.3 . .
C3 C2 H2B 108.3 . .
C1 C2 H2B 108.3 . .
H2A C2 H2B 107.4 . .
C2 C3 Pd1 108.1(4) . .
C2 C3 H3A 110.1 . .
Pd1 C3 H3A 110.1 . .
C2 C3 H3B 110.1 . .
Pd1 C3 H3B 110.1 . .
H3A C3 H3B 108.4 . .
C10 C9 P1 111.8(3) . .
C10 C9 H9A 109.2 . .
P1 C9 H9A 109.2 . .
C10 C9 H9B 109.2 . .
P1 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C9 C10 P2 109.5(3) . .
C9 C10 H10A 109.8 . .
P2 C10 H10A 109.8 . .
C9 C10 H10B 109.8 . .
P2 C10 H10B 109.8 . .
H10A C10 H10B 108.2 . .
C12 C11 C16 110.3(4) . .
C12 C11 P1 111.3(3) . .
C16 C11 P1 115.5(3) . .
C12 C11 H11 106.4 . .
C16 C11 H11 106.4 . .
P1 C11 H11 106.4 . .
C11 C12 C13 111.1(4) . .
C11 C12 H12A 109.4 . .
C13 C12 H12A 109.4 . .
C11 C12 H12B 109.4 . .
C13 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C14 C13 C12 111.6(5) . .
C14 C13 H13A 109.3 . .
C12 C13 H13A 109.3 . .
C14 C13 H13B 109.3 . .
C12 C13 H13B 109.3 . .
H13A C13 H13B 108.0 . .
C15 C14 C13 110.8(5) . .
C15 C14 H14A 109.5 . .
C13 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
C14 C15 C16 111.7(5) . .
C14 C15 H15A 109.3 . .
C16 C15 H15A 109.3 . .
C14 C15 H15B 109.3 . .
C16 C15 H15B 109.3 . .
H15A C15 H15B 107.9 . .
C15 C16 C11 110.3(4) . .
C15 C16 H16A 109.6 . .
C11 C16 H16A 109.6 . .
C15 C16 H16B 109.6 . .
C11 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
C22 C21 C26 110.4(4) . .
C22 C21 P1 114.8(4) . .
C26 C21 P1 112.0(3) . .
C22 C21 H21 106.3 . .
C26 C21 H21 106.3 . .
P1 C21 H21 106.3 . .
C23 C22 C21 110.7(5) . .
C23 C22 H22A 109.5 . .
C21 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
C22 C23 C24 111.1(5) . .
C22 C23 H23A 109.4 . .
C24 C23 H23A 109.4 . .
C22 C23 H23B 109.4 . .
C24 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
C25 C24 C23 111.3(5) . .
C25 C24 H24A 109.4 . .
C23 C24 H24A 109.4 . .
C25 C24 H24B 109.4 . .
C23 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C24 C25 C26 111.4(5) . .
C24 C25 H25A 109.4 . .
C26 C25 H25A 109.4 . .
C24 C25 H25B 109.4 . .
C26 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
C25 C26 C21 111.5(4) . .
C25 C26 H26A 109.3 . .
C21 C26 H26A 109.3 . .
C25 C26 H26B 109.3 . .
C21 C26 H26B 109.3 . .
H26A C26 H26B 108.0 . .
C36 C31 C32 109.9(4) . .
C36 C31 P2 116.8(4) . .
C32 C31 P2 111.0(3) . .
C36 C31 H31 106.1 . .
C32 C31 H31 106.1 . .
P2 C31 H31 106.1 . .
C33 C32 C31 111.3(4) . .
C33 C32 H32A 109.4 . .
C31 C32 H32A 109.4 . .
C33 C32 H32B 109.4 . .
C31 C32 H32B 109.4 . .
H32A C32 H32B 108.0 . .
C34 C33 C32 111.6(5) . .
C34 C33 H33A 109.3 . .
C32 C33 H33A 109.3 . .
C34 C33 H33B 109.3 . .
C32 C33 H33B 109.3 . .
H33A C33 H33B 108.0 . .
C33 C34 C35 110.9(5) . .
C33 C34 H34A 109.5 . .
C35 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C35 C34 H34B 109.5 . .
H34A C34 H34B 108.0 . .
C36 C35 C34 111.5(5) . .
C36 C35 H35A 109.3 . .
C34 C35 H35A 109.3 . .
C36 C35 H35B 109.3 . .
C34 C35 H35B 109.3 . .
H35A C35 H35B 108.0 . .
C31 C36 C35 111.0(5) . .
C31 C36 H36A 109.4 . .
C35 C36 H36A 109.4 . .
C31 C36 H36B 109.4 . .
C35 C36 H36B 109.4 . .
H36A C36 H36B 108.0 . .
C42 C41 C46 109.3(4) . .
C42 C41 P2 109.3(3) . .
C46 C41 P2 116.2(3) . .
C42 C41 H41 107.2 . .
C46 C41 H41 107.2 . .
P2 C41 H41 107.2 . .
C43 C42 C41 111.8(4) . .
C43 C42 H42A 109.3 . .
C41 C42 H42A 109.3 . .
C43 C42 H42B 109.3 . .
C41 C42 H42B 109.3 . .
H42A C42 H42B 107.9 . .
C44 C43 C42 111.7(5) . .
C44 C43 H43A 109.3 . .
C42 C43 H43A 109.3 . .
C44 C43 H43B 109.3 . .
C42 C43 H43B 109.3 . .
H43A C43 H43B 107.9 . .
C43 C44 C45 111.2(5) . .
C43 C44 H44A 109.4 . .
C45 C44 H44A 109.4 . .
C43 C44 H44B 109.4 . .
C45 C44 H44B 109.4 . .
H44A C44 H44B 108.0 . .
C44 C45 C46 111.0(5) . .
C44 C45 H45A 109.4 . .
C46 C45 H45A 109.4 . .
C44 C45 H45B 109.4 . .
C46 C45 H45B 109.4 . .
H45A C45 H45B 108.0 . .
C45 C46 C41 110.9(4) . .
C45 C46 H46A 109.5 . .
C41 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
C41 C46 H46B 109.5 . .
H46A C46 H46B 108.0 . .
C55 C51 C52 109.7(12) . .
C55 C51 H51A 109.7 . .
C52 C51 H51A 109.7 . .
C55 C51 H51B 109.7 . .
C52 C51 H51B 109.7 . .
H51A C51 H51B 108.2 . .
C51 C52 C53 107.7(12) . .
C51 C52 H52A 110.2 . .
C53 C52 H52A 110.2 . .
C51 C52 H52B 110.2 . .
C53 C52 H52B 110.2 . .
H52A C52 H52B 108.5 . .
C54 C53 C52 107.2(12) . .
C54 C53 H53A 110.3 . .
C52 C53 H53A 110.3 . .
C54 C53 H53B 110.3 . .
C52 C53 H53B 110.3 . .
H53A C53 H53B 108.5 . .
C53 C54 C55 108.7(12) . .
C53 C54 H54A 109.9 . .
C55 C54 H54A 109.9 . .
C53 C54 H54B 109.9 . .
C55 C54 H54B 109.9 . .
H54A C54 H54B 108.3 . .
C51 C55 C54 106.6(12) . .
C51 C55 H55A 110.4 . .
C54 C55 H55A 110.4 . .
C51 C55 H55B 110.4 . .
C54 C55 H55B 110.4 . .
H55A C55 H55B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 O2 2.059(4) .
Pd1 C3 2.068(5) .
Pd1 P1 2.2209(13) .
Pd1 P2 2.3262(13) .
P1 C21 1.834(5) .
P1 C11 1.838(5) .
P1 C9 1.845(5) .
P2 C10 1.822(5) .
P2 C31 1.832(5) .
P2 C41 1.844(5) .
C1 O1 1.239(6) .
C1 O2 1.281(6) .
C1 C2 1.493(8) .
C2 C3 1.479(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C9 C10 1.527(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.522(6) .
C11 C16 1.532(6) .
C11 H11 1.0000 .
C12 C13 1.528(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.525(7) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.516(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.518(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C21 C22 1.526(7) .
C21 C26 1.529(7) .
C21 H21 1.0000 .
C22 C23 1.519(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.520(8) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.516(8) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.525(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C31 C36 1.521(7) .
C31 C32 1.531(6) .
C31 H31 1.0000 .
C32 C33 1.524(7) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.516(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.530(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.529(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C41 C42 1.528(6) .
C41 C46 1.528(7) .
C41 H41 1.0000 .
C42 C43 1.518(7) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.508(8) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.517(8) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.526(7) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C51 C55 1.378(14) .
C51 C52 1.396(14) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.422(14) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.385(13) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.438(14) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
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
O1 C1 O2 Pd1 -171.5(5) . . . .
C2 C1 O2 Pd1 8.9(7) . . . .
O1 C1 C2 C3 170.2(6) . . . .
O2 C1 C2 C3 -10.2(8) . . . .
C1 C2 C3 Pd1 6.0(7) . . . .
C21 P1 C9 C10 -101.5(4) . . . .
C11 P1 C9 C10 148.9(3) . . . .
Pd1 P1 C9 C10 28.8(4) . . . .
P1 C9 C10 P2 -44.9(4) . . . .
C31 P2 C10 C9 -79.2(4) . . . .
C41 P2 C10 C9 165.6(3) . . . .
Pd1 P2 C10 C9 40.6(3) . . . .
C21 P1 C11 C12 -177.4(3) . . . .
C9 P1 C11 C12 -69.6(4) . . . .
Pd1 P1 C11 C12 48.9(4) . . . .
C21 P1 C11 C16 -50.5(4) . . . .
C9 P1 C11 C16 57.3(4) . . . .
Pd1 P1 C11 C16 175.7(3) . . . .
C16 C11 C12 C13 56.5(6) . . . .
P1 C11 C12 C13 -173.9(4) . . . .
C11 C12 C13 C14 -55.2(6) . . . .
C12 C13 C14 C15 54.3(7) . . . .
C13 C14 C15 C16 -55.8(6) . . . .
C14 C15 C16 C11 57.5(6) . . . .
C12 C11 C16 C15 -57.5(6) . . . .
P1 C11 C16 C15 175.2(4) . . . .
C11 P1 C21 C22 -55.2(4) . . . .
C9 P1 C21 C22 -165.1(4) . . . .
Pd1 P1 C21 C22 72.7(4) . . . .
C11 P1 C21 C26 177.9(4) . . . .
C9 P1 C21 C26 68.0(4) . . . .
Pd1 P1 C21 C26 -54.2(4) . . . .
C26 C21 C22 C23 -56.9(6) . . . .
P1 C21 C22 C23 175.4(4) . . . .
C21 C22 C23 C24 57.4(7) . . . .
C22 C23 C24 C25 -56.2(7) . . . .
C23 C24 C25 C26 54.7(7) . . . .
C24 C25 C26 C21 -54.7(7) . . . .
C22 C21 C26 C25 55.6(6) . . . .
P1 C21 C26 C25 -175.1(4) . . . .
C10 P2 C31 C36 -65.1(4) . . . .
C41 P2 C31 C36 48.9(4) . . . .
Pd1 P2 C31 C36 179.9(3) . . . .
C10 P2 C31 C32 167.8(4) . . . .
C41 P2 C31 C32 -78.2(4) . . . .
Pd1 P2 C31 C32 52.9(4) . . . .
C36 C31 C32 C33 56.9(6) . . . .
P2 C31 C32 C33 -172.4(4) . . . .
C31 C32 C33 C34 -56.2(7) . . . .
C32 C33 C34 C35 54.6(8) . . . .
C33 C34 C35 C36 -54.8(8) . . . .
C32 C31 C36 C35 -56.9(6) . . . .
P2 C31 C36 C35 175.5(4) . . . .
C34 C35 C36 C31 56.4(7) . . . .
C10 P2 C41 C42 -95.7(4) . . . .
C31 P2 C41 C42 151.9(3) . . . .
Pd1 P2 C41 C42 22.8(4) . . . .
C10 P2 C41 C46 28.6(5) . . . .
C31 P2 C41 C46 -83.8(4) . . . .
Pd1 P2 C41 C46 147.0(3) . . . .
C46 C41 C42 C43 56.2(6) . . . .
P2 C41 C42 C43 -175.6(4) . . . .
C41 C42 C43 C44 -55.5(6) . . . .
C42 C43 C44 C45 54.5(7) . . . .
C43 C44 C45 C46 -55.6(7) . . . .
C44 C45 C46 C41 57.6(7) . . . .
C42 C41 C46 C45 -57.2(6) . . . .
P2 C41 C46 C45 178.5(4) . . . .
C55 C51 C52 C53 5(3) . . . .
C51 C52 C53 C54 -5(3) . . . .
C52 C53 C54 C55 3(4) . . . .
C52 C51 C55 C54 -3(3) . . . .
C53 C54 C55 C51 0(4) . . . .
