#------------------------------------------------------------------------------
#$Date: 2022-04-23 01:51:43 +0300 (Sat, 23 Apr 2022) $
#$Revision: 274648 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710114.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_7710114
loop_
_publ_author_name
'Fukuda, Kazuishi'
'Harada, Takuma'
'Iwasawa, Nobuharu'
'Takaya, Jun'
_publ_section_title
;
 Facile Synthesis and Utilization of Bis(o-phosphinophenyl)zinc as
 Isolable PZnP-pincer Ligands Enabled by Boron-Zinc Double
 Transmetallation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01222G
_journal_year                    2022
_chemical_formula_sum            'C56 H48 O0.5 P3 Pd Zn'
_chemical_formula_weight         993.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-07 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                93.909(2)
_cell_angle_beta                 97.565(2)
_cell_angle_gamma                96.028(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1351(2)
_cell_length_b                   13.0286(3)
_cell_length_c                   20.1713(6)
_cell_measurement_reflns_used    12028
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.7180
_cell_measurement_theta_min      3.9050
_cell_volume                     2358.48(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26767
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.889
_diffrn_reflns_theta_min         3.423
_exptl_absorpt_coefficient_mu    4.948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93965
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       prism
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         9091
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0333
_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)+(0.0439P)²+1.3293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8133
_reflns_number_total             9091
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01222g2.cif
_cod_data_source_block           3a
_cod_original_formula_sum        'C56 H48 O0.50 P3 Pd Zn'
_cod_database_code               7710114
_shelx_shelxl_version_number     2014/7
_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   0.637
_shelx_estimated_absorpt_t_max   0.908
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.26936(2) 0.67726(2) 0.27479(2) 0.02389(6) Uani 1 1 d . . . . .
Zn1 Zn 0.09046(4) 0.58028(3) 0.34890(2) 0.02902(9) Uani 1 1 d . . . . .
P1 P 0.26455(7) 0.79783(5) 0.36365(3) 0.02493(13) Uani 1 1 d . . . . .
P2 P 0.28411(7) 0.50125(5) 0.25284(3) 0.02475(13) Uani 1 1 d . . . . .
P3 P 0.37789(7) 0.76326(5) 0.18894(3) 0.02509(13) Uani 1 1 d . . . . .
C1 C 0.1808(3) 0.7634(2) 0.43810(14) 0.0291(5) Uani 1 1 d . . . . .
C2 C 0.0908(3) 0.6688(2) 0.43226(14) 0.0289(5) Uani 1 1 d . . . . .
C3 C 0.0165(3) 0.6445(2) 0.48697(15) 0.0331(6) Uani 1 1 d . . . . .
H1 H -0.0476 0.5815 0.4840 0.040 Uiso 1 1 calc R U . . .
C4 C 0.0348(3) 0.7104(2) 0.54533(15) 0.0372(6) Uani 1 1 d . . . . .
H2 H -0.0159 0.6923 0.5818 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1267(4) 0.8023(2) 0.55001(16) 0.0418(7) Uani 1 1 d . . . . .
H3 H 0.1403 0.8470 0.5901 0.050 Uiso 1 1 calc R U . . .
C6 C 0.1989(4) 0.8298(2) 0.49690(15) 0.0372(6) Uani 1 1 d . . . . .
H4 H 0.2610 0.8937 0.5002 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1079(3) 0.41673(19) 0.24723(13) 0.0269(5) Uani 1 1 d . . . . .
C8 C 0.0143(3) 0.4510(2) 0.29161(14) 0.0295(5) Uani 1 1 d . . . . .
C9 C -0.1223(3) 0.3907(2) 0.29201(15) 0.0339(6) Uani 1 1 d . . . . .
H5 H -0.1865 0.4105 0.3228 0.041 Uiso 1 1 calc R U . . .
C10 C -0.1650(3) 0.3024(2) 0.24801(16) 0.0368(6) Uani 1 1 d . . . . .
H6 H -0.2597 0.2643 0.2475 0.044 Uiso 1 1 calc R U . . .
C11 C -0.0696(3) 0.2701(2) 0.20492(16) 0.0363(6) Uani 1 1 d . . . . .
H7 H -0.0986 0.2093 0.1754 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0686(3) 0.3264(2) 0.20470(14) 0.0318(6) Uani 1 1 d . . . . .
H8 H 0.1352 0.3035 0.1760 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4602(3) 0.8384(2) 0.39471(14) 0.0330(6) Uani 1 1 d . . . . .
C14 C 0.5342(4) 0.7818(3) 0.44254(16) 0.0436(7) Uani 1 1 d . . . . .
H9 H 0.4793 0.7311 0.4640 0.052 Uiso 1 1 calc R U . . .
C15 C 0.6881(4) 0.7997(4) 0.4586(2) 0.0667(13) Uani 1 1 d . . . . .
H10 H 0.7375 0.7607 0.4909 0.080 Uiso 1 1 calc R U . . .
C16 C 0.7696(4) 0.8729(4) 0.4284(2) 0.0760(15) Uani 1 1 d . . . . .
H11 H 0.8748 0.8840 0.4393 0.091 Uiso 1 1 calc R U . . .
C17 C 0.6972(4) 0.9303(3) 0.3821(2) 0.0633(12) Uani 1 1 d . . . . .
H12 H 0.7530 0.9819 0.3616 0.076 Uiso 1 1 calc R U . . .
C18 C 0.5427(3) 0.9133(3) 0.36487(17) 0.0431(7) Uani 1 1 d . . . . .
H13 H 0.4942 0.9530 0.3327 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1880(3) 0.9193(2) 0.34654(14) 0.0298(5) Uani 1 1 d . . . . .
C20 C 0.2422(4) 1.0140(2) 0.38219(16) 0.0387(7) Uani 1 1 d . . . . .
H14 H 0.3238 1.0182 0.4171 0.046 Uiso 1 1 calc R U . . .
C21 C 0.1764(4) 1.1023(2) 0.36655(18) 0.0483(8) Uani 1 1 d . . . . .
H15 H 0.2143 1.1669 0.3906 0.058 Uiso 1 1 calc R U . . .
C22 C 0.0580(4) 1.0974(3) 0.31714(18) 0.0506(9) Uani 1 1 d . . . . .
H16 H 0.0144 1.1585 0.3069 0.061 Uiso 1 1 calc R U . . .
C23 C 0.0012(4) 1.0039(3) 0.28181(18) 0.0489(8) Uani 1 1 d . . . . .
H17 H -0.0821 1.0006 0.2478 0.059 Uiso 1 1 calc R U . . .
C24 C 0.0667(3) 0.9144(2) 0.29626(15) 0.0354(6) Uani 1 1 d . . . . .
H18 H 0.0285 0.8501 0.2718 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4024(3) 0.4506(2) 0.32102(14) 0.0289(5) Uani 1 1 d . . . . .
C26 C 0.4105(3) 0.3451(2) 0.32500(16) 0.0385(7) Uani 1 1 d . . . . .
H19 H 0.3498 0.2965 0.2930 0.046 Uiso 1 1 calc R U . . .
C27 C 0.5063(4) 0.3107(3) 0.37530(18) 0.0445(7) Uani 1 1 d . . . . .
H20 H 0.5111 0.2385 0.3777 0.053 Uiso 1 1 calc R U . . .
C28 C 0.5958(3) 0.3809(3) 0.42237(16) 0.0418(7) Uani 1 1 d . . . . .
H21 H 0.6622 0.3568 0.4566 0.050 Uiso 1 1 calc R U . . .
C29 C 0.5880(4) 0.4858(3) 0.41933(16) 0.0437(7) Uani 1 1 d . . . . .
H22 H 0.6485 0.5341 0.4516 0.052 Uiso 1 1 calc R U . . .
C30 C 0.4912(3) 0.5201(2) 0.36879(15) 0.0360(6) Uani 1 1 d . . . . .
H23 H 0.4857 0.5923 0.3669 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3697(3) 0.45723(19) 0.17997(14) 0.0282(5) Uani 1 1 d . . . . .
C32 C 0.5191(3) 0.4425(2) 0.18616(15) 0.0345(6) Uani 1 1 d . . . . .
H24 H 0.5765 0.4492 0.2294 0.041 Uiso 1 1 calc R U . . .
C33 C 0.5857(4) 0.4180(2) 0.12986(16) 0.0411(7) Uani 1 1 d . . . . .
H25 H 0.6879 0.4079 0.1348 0.049 Uiso 1 1 calc R U . . .
C34 C 0.5036(4) 0.4083(2) 0.06689(16) 0.0425(7) Uani 1 1 d . . . . .
H26 H 0.5492 0.3915 0.0285 0.051 Uiso 1 1 calc R U . . .
C35 C 0.3551(4) 0.4232(3) 0.05965(16) 0.0418(7) Uani 1 1 d . . . . .
H27 H 0.2985 0.4169 0.0162 0.050 Uiso 1 1 calc R U . . .
C36 C 0.2886(3) 0.4475(2) 0.11588(15) 0.0349(6) Uani 1 1 d . . . . .
H28 H 0.1864 0.4576 0.1106 0.042 Uiso 1 1 calc R U . . .
C37 C 0.5620(3) 0.71963(19) 0.18949(14) 0.0275(5) Uani 1 1 d . . . . .
C38 C 0.6401(3) 0.7114(2) 0.25257(15) 0.0336(6) Uani 1 1 d . . . . .
H29 H 0.5954 0.7267 0.2915 0.040 Uiso 1 1 calc R U . . .
C39 C 0.7819(3) 0.6815(2) 0.25964(16) 0.0388(7) Uani 1 1 d . . . . .
H30 H 0.8338 0.6767 0.3031 0.047 Uiso 1 1 calc R U . . .
C40 C 0.8477(3) 0.6587(3) 0.20389(17) 0.0452(8) Uani 1 1 d . . . . .
H31 H 0.9446 0.6376 0.2087 0.054 Uiso 1 1 calc R U . . .
C41 C 0.7717(4) 0.6667(3) 0.14056(18) 0.0494(8) Uani 1 1 d . . . . .
H32 H 0.8175 0.6517 0.1019 0.059 Uiso 1 1 calc R U . . .
C42 C 0.6289(3) 0.6965(3) 0.13326(15) 0.0390(7) Uani 1 1 d . . . . .
H33 H 0.5772 0.7009 0.0897 0.047 Uiso 1 1 calc R U . . .
C43 C 0.2821(3) 0.7361(2) 0.10272(14) 0.0297(5) Uani 1 1 d . . . . .
C44 C 0.3279(3) 0.7866(2) 0.04890(15) 0.0378(6) Uani 1 1 d . . . . .
H34 H 0.4129 0.8368 0.0561 0.045 Uiso 1 1 calc R U . . .
C45 C 0.2496(4) 0.7635(3) -0.01512(17) 0.0465(8) Uani 1 1 d . . . . .
H35 H 0.2821 0.7974 -0.0517 0.056 Uiso 1 1 calc R U . . .
C46 C 0.1244(4) 0.6915(3) -0.02586(17) 0.0486(8) Uani 1 1 d . . . . .
H36 H 0.0719 0.6754 -0.0698 0.058 Uiso 1 1 calc R U . . .
C47 C 0.0761(4) 0.6431(3) 0.02725(17) 0.0474(8) Uani 1 1 d . . . . .
H37 H -0.0106 0.5943 0.0199 0.057 Uiso 1 1 calc R U . . .
C48 C 0.1545(3) 0.6657(2) 0.09199(15) 0.0362(6) Uani 1 1 d . . . . .
H38 H 0.1204 0.6327 0.1286 0.043 Uiso 1 1 calc R U . . .
C49 C 0.4212(3) 0.9045(2) 0.18923(14) 0.0306(6) Uani 1 1 d . . . . .
C50 C 0.5635(4) 0.9542(2) 0.1931(2) 0.0482(8) Uani 1 1 d . . . . .
H39 H 0.6459 0.9151 0.1957 0.058 Uiso 1 1 calc R U . . .
C51 C 0.5865(4) 1.0615(3) 0.1933(3) 0.0660(12) Uani 1 1 d . . . . .
H40 H 0.6847 1.0953 0.1959 0.079 Uiso 1 1 calc R U . . .
C52 C 0.4677(4) 1.1194(3) 0.1897(2) 0.0585(10) Uani 1 1 d . . . . .
H41 H 0.4840 1.1926 0.1893 0.070 Uiso 1 1 calc R U . . .
C53 C 0.3263(4) 1.0705(2) 0.1866(2) 0.0500(8) Uani 1 1 d . . . . .
H42 H 0.2445 1.1100 0.1850 0.060 Uiso 1 1 calc R U . . .
C54 C 0.3023(3) 0.9632(2) 0.18592(17) 0.0385(6) Uani 1 1 d . . . . .
H43 H 0.2038 0.9298 0.1832 0.046 Uiso 1 1 calc R U . . .
O0 O 1.0000 0.0000 0.0000 0.267(7) Uani 1 2 d S U P . .
C56 C 0.746(2) -0.0955(13) 0.0083(9) 0.292(9) Uani 1 1 d . U . . .
H44 H 0.6921 -0.1065 0.0468 0.438 Uiso 1 1 calc R U . . .
H45 H 0.7321 -0.1593 -0.0215 0.438 Uiso 1 1 calc R U . . .
H46 H 0.7062 -0.0396 -0.0163 0.438 Uiso 1 1 calc R U . . .
C55 C 0.891(2) -0.0693(17) 0.0301(12) 0.364(14) Uani 1 1 d . U . . .
H47 H 0.9340 -0.1358 0.0330 0.437 Uiso 1 1 calc R U . . .
H48 H 0.8959 -0.0397 0.0770 0.437 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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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'
O O 0.0492 0.0322 '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 P2 140.40(2) . . ?
P1 Pd1 P3 108.38(2) . . ?
P2 Pd1 P3 106.65(2) . . ?
P1 Pd1 Zn1 76.541(19) . . ?
P2 Pd1 Zn1 73.801(19) . . ?
P3 Pd1 Zn1 166.204(18) . . ?
C2 Zn1 C8 149.31(12) . . ?
C2 Zn1 Pd1 108.35(8) . . ?
C8 Zn1 Pd1 102.31(8) . . ?
C13 P1 C19 103.90(13) . . ?
C13 P1 C1 104.94(13) . . ?
C19 P1 C1 101.46(12) . . ?
C13 P1 Pd1 104.20(9) . . ?
C19 P1 Pd1 118.63(9) . . ?
C1 P1 Pd1 121.75(9) . . ?
C25 P2 C7 102.80(12) . . ?
C25 P2 C31 100.63(12) . . ?
C7 P2 C31 105.12(12) . . ?
C25 P2 Pd1 111.31(9) . . ?
C7 P2 Pd1 115.54(8) . . ?
C31 P2 Pd1 119.26(8) . . ?
C37 P3 C43 106.61(12) . . ?
C37 P3 C49 101.74(12) . . ?
C43 P3 C49 98.77(12) . . ?
C37 P3 Pd1 105.73(9) . . ?
C43 P3 Pd1 117.20(9) . . ?
C49 P3 Pd1 124.80(9) . . ?
C2 C1 C6 121.0(3) . . ?
C2 C1 P1 116.4(2) . . ?
C6 C1 P1 122.5(2) . . ?
C1 C2 C3 117.3(3) . . ?
C1 C2 Zn1 115.6(2) . . ?
C3 C2 Zn1 127.0(2) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H1 119.2 . . ?
C2 C3 H1 119.2 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H2 120.1 . . ?
C3 C4 H2 120.1 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H3 119.8 . . ?
C6 C5 H3 119.8 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H4 120.0 . . ?
C1 C6 H4 120.0 . . ?
C12 C7 C8 121.9(2) . . ?
C12 C7 P2 125.0(2) . . ?
C8 C7 P2 113.05(19) . . ?
C7 C8 C9 117.5(2) . . ?
C7 C8 Zn1 116.08(19) . . ?
C9 C8 Zn1 126.4(2) . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H5 119.5 . . ?
C8 C9 H5 119.5 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H6 120.0 . . ?
C9 C10 H6 120.0 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H7 119.9 . . ?
C12 C11 H7 119.9 . . ?
C11 C12 C7 119.1(3) . . ?
C11 C12 H8 120.5 . . ?
C7 C12 H8 120.5 . . ?
C18 C13 C14 118.8(3) . . ?
C18 C13 P1 121.4(2) . . ?
C14 C13 P1 119.0(2) . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H9 120.0 . . ?
C13 C14 H9 120.0 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H10 119.5 . . ?
C14 C15 H10 119.5 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H11 120.3 . . ?
C17 C16 H11 120.3 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H12 119.6 . . ?
C18 C17 H12 119.6 . . ?
C13 C18 C17 120.1(4) . . ?
C13 C18 H13 120.0 . . ?
C17 C18 H13 120.0 . . ?
C24 C19 C20 119.3(3) . . ?
C24 C19 P1 117.2(2) . . ?
C20 C19 P1 123.5(2) . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H14 120.1 . . ?
C19 C20 H14 120.1 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H15 119.6 . . ?
C20 C21 H15 119.6 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H16 119.8 . . ?
C23 C22 H16 119.8 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H17 120.1 . . ?
C24 C23 H17 120.1 . . ?
C19 C24 C23 120.0(3) . . ?
C19 C24 H18 120.0 . . ?
C23 C24 H18 120.0 . . ?
C30 C25 C26 118.8(3) . . ?
C30 C25 P2 118.9(2) . . ?
C26 C25 P2 122.3(2) . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H19 119.8 . . ?
C25 C26 H19 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H20 119.8 . . ?
C28 C27 H20 119.8 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H21 120.1 . . ?
C27 C28 H21 120.1 . . ?
C28 C29 C30 119.6(3) . . ?
C28 C29 H22 120.2 . . ?
C30 C29 H22 120.2 . . ?
C25 C30 C29 121.0(3) . . ?
C25 C30 H23 119.5 . . ?
C29 C30 H23 119.5 . . ?
C32 C31 C36 118.3(3) . . ?
C32 C31 P2 121.4(2) . . ?
C36 C31 P2 120.1(2) . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 H24 119.6 . . ?
C33 C32 H24 119.6 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H25 119.9 . . ?
C32 C33 H25 119.9 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H26 120.0 . . ?
C35 C34 H26 120.0 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H27 120.0 . . ?
C36 C35 H27 120.0 . . ?
C35 C36 C31 120.9(3) . . ?
C35 C36 H28 119.5 . . ?
C31 C36 H28 119.5 . . ?
C42 C37 C38 118.6(3) . . ?
C42 C37 P3 125.7(2) . . ?
C38 C37 P3 115.7(2) . . ?
C39 C38 C37 121.2(3) . . ?
C39 C38 H29 119.4 . . ?
C37 C38 H29 119.4 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H30 120.0 . . ?
C38 C39 H30 120.0 . . ?
C39 C40 C41 119.6(3) . . ?
C39 C40 H31 120.2 . . ?
C41 C40 H31 120.2 . . ?
C40 C41 C42 120.4(3) . . ?
C40 C41 H32 119.8 . . ?
C42 C41 H32 119.8 . . ?
C37 C42 C41 120.1(3) . . ?
C37 C42 H33 119.9 . . ?
C41 C42 H33 119.9 . . ?
C48 C43 C44 119.3(3) . . ?
C48 C43 P3 117.8(2) . . ?
C44 C43 P3 122.8(2) . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H34 119.9 . . ?
C43 C44 H34 119.9 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H35 119.8 . . ?
C44 C45 H35 119.8 . . ?
C47 C46 C45 120.0(3) . . ?
C47 C46 H36 120.0 . . ?
C45 C46 H36 120.0 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H37 120.0 . . ?
C48 C47 H37 120.0 . . ?
C43 C48 C47 120.1(3) . . ?
C43 C48 H38 119.9 . . ?
C47 C48 H38 119.9 . . ?
C50 C49 C54 119.1(3) . . ?
C50 C49 P3 123.8(2) . . ?
C54 C49 P3 117.1(2) . . ?
C49 C50 C51 120.1(3) . . ?
C49 C50 H39 119.9 . . ?
C51 C50 H39 119.9 . . ?
C52 C51 C50 120.6(3) . . ?
C52 C51 H40 119.7 . . ?
C50 C51 H40 119.7 . . ?
C53 C52 C51 119.5(3) . . ?
C53 C52 H41 120.2 . . ?
C51 C52 H41 120.2 . . ?
C52 C53 C54 120.3(3) . . ?
C52 C53 H42 119.9 . . ?
C54 C53 H42 119.9 . . ?
C49 C54 C53 120.5(3) . . ?
C49 C54 H43 119.8 . . ?
C53 C54 H43 119.8 . . ?
C55 O0 C55 180.0(13) . 2_755 ?
C55 C56 H44 109.5 . . ?
C55 C56 H45 109.5 . . ?
H44 C56 H45 109.5 . . ?
C55 C56 H46 109.5 . . ?
H44 C56 H46 109.5 . . ?
H45 C56 H46 109.5 . . ?
C56 C55 O0 128(2) . . ?
C56 C55 H47 105.3 . . ?
O0 C55 H47 105.3 . . ?
C56 C55 H48 105.3 . . ?
O0 C55 H48 105.3 . . ?
H47 C55 H48 106.0 . . ?
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 2.3096(7) . ?
Pd1 P2 2.3270(6) . ?
Pd1 P3 2.3917(7) . ?
Pd1 Zn1 2.6399(4) . ?
Zn1 C2 1.972(3) . ?
Zn1 C8 1.983(3) . ?
P1 C13 1.824(3) . ?
P1 C19 1.831(3) . ?
P1 C1 1.834(3) . ?
P2 C25 1.837(3) . ?
P2 C7 1.838(3) . ?
P2 C31 1.839(3) . ?
P3 C37 1.830(3) . ?
P3 C43 1.835(3) . ?
P3 C49 1.841(3) . ?
C1 C2 1.398(4) . ?
C1 C6 1.400(4) . ?
C2 C3 1.406(4) . ?
C3 C4 1.390(4) . ?
C3 H1 0.9500 . ?
C4 C5 1.378(5) . ?
C4 H2 0.9500 . ?
C5 C6 1.378(4) . ?
C5 H3 0.9500 . ?
C6 H4 0.9500 . ?
C7 C12 1.394(4) . ?
C7 C8 1.400(4) . ?
C8 C9 1.404(4) . ?
C9 C10 1.392(4) . ?
C9 H5 0.9500 . ?
C10 C11 1.385(5) . ?
C10 H6 0.9500 . ?
C11 C12 1.392(4) . ?
C11 H7 0.9500 . ?
C12 H8 0.9500 . ?
C13 C18 1.388(5) . ?
C13 C14 1.401(4) . ?
C14 C15 1.392(5) . ?
C14 H9 0.9500 . ?
C15 C16 1.372(7) . ?
C15 H10 0.9500 . ?
C16 C17 1.381(7) . ?
C16 H11 0.9500 . ?
C17 C18 1.399(5) . ?
C17 H12 0.9500 . ?
C18 H13 0.9500 . ?
C19 C24 1.393(4) . ?
C19 C20 1.394(4) . ?
C20 C21 1.389(4) . ?
C20 H14 0.9500 . ?
C21 C22 1.364(5) . ?
C21 H15 0.9500 . ?
C22 C23 1.382(6) . ?
C22 H16 0.9500 . ?
C23 C24 1.397(4) . ?
C23 H17 0.9500 . ?
C24 H18 0.9500 . ?
C25 C30 1.389(4) . ?
C25 C26 1.391(4) . ?
C26 C27 1.381(4) . ?
C26 H19 0.9500 . ?
C27 C28 1.387(5) . ?
C27 H20 0.9500 . ?
C28 C29 1.381(5) . ?
C28 H21 0.9500 . ?
C29 C30 1.389(4) . ?
C29 H22 0.9500 . ?
C30 H23 0.9500 . ?
C31 C32 1.388(4) . ?
C31 C36 1.394(4) . ?
C32 C33 1.391(4) . ?
C32 H24 0.9500 . ?
C33 C34 1.378(5) . ?
C33 H25 0.9500 . ?
C34 C35 1.381(5) . ?
C34 H26 0.9500 . ?
C35 C36 1.389(4) . ?
C35 H27 0.9500 . ?
C36 H28 0.9500 . ?
C37 C42 1.388(4) . ?
C37 C38 1.391(4) . ?
C38 C39 1.384(4) . ?
C38 H29 0.9500 . ?
C39 C40 1.372(5) . ?
C39 H30 0.9500 . ?
C40 C41 1.387(5) . ?
C40 H31 0.9500 . ?
C41 C42 1.392(4) . ?
C41 H32 0.9500 . ?
C42 H33 0.9500 . ?
C43 C48 1.389(4) . ?
C43 C44 1.395(4) . ?
C44 C45 1.389(4) . ?
C44 H34 0.9500 . ?
C45 C46 1.385(5) . ?
C45 H35 0.9500 . ?
C46 C47 1.378(5) . ?
C46 H36 0.9500 . ?
C47 C48 1.401(4) . ?
C47 H37 0.9500 . ?
C48 H38 0.9500 . ?
C49 C50 1.380(4) . ?
C49 C54 1.390(4) . ?
C50 C51 1.391(5) . ?
C50 H39 0.9500 . ?
C51 C52 1.382(5) . ?
C51 H40 0.9500 . ?
C52 C53 1.371(5) . ?
C52 H41 0.9500 . ?
C53 C54 1.391(4) . ?
C53 H42 0.9500 . ?
C54 H43 0.9500 . ?
O0 C55 1.49(2) . ?
O0 C55 1.49(2) 2_755 ?
C56 C55 1.34(2) . ?
C56 H44 0.9800 . ?
C56 H45 0.9800 . ?
C56 H46 0.9800 . ?
C55 H47 0.9900 . ?
C55 H48 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
_geom_torsion_publ_flag
C13 P1 C1 C2 -131.9(2) . . . . ?
C19 P1 C1 C2 120.2(2) . . . . ?
Pd1 P1 C1 C2 -14.3(2) . . . . ?
C13 P1 C1 C6 51.1(3) . . . . ?
C19 P1 C1 C6 -56.8(3) . . . . ?
Pd1 P1 C1 C6 168.8(2) . . . . ?
C6 C1 C2 C3 1.7(4) . . . . ?
P1 C1 C2 C3 -175.32(19) . . . . ?
C6 C1 C2 Zn1 -175.4(2) . . . . ?
P1 C1 C2 Zn1 7.7(3) . . . . ?
C1 C2 C3 C4 -1.7(4) . . . . ?
Zn1 C2 C3 C4 174.9(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C4 C5 C6 C1 -0.9(5) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
P1 C1 C6 C5 176.4(2) . . . . ?
C25 P2 C7 C12 -92.7(2) . . . . ?
C31 P2 C7 C12 12.2(3) . . . . ?
Pd1 P2 C7 C12 145.8(2) . . . . ?
C25 P2 C7 C8 86.2(2) . . . . ?
C31 P2 C7 C8 -168.85(19) . . . . ?
Pd1 P2 C7 C8 -35.2(2) . . . . ?
C12 C7 C8 C9 0.0(4) . . . . ?
P2 C7 C8 C9 -179.0(2) . . . . ?
C12 C7 C8 Zn1 179.27(19) . . . . ?
P2 C7 C8 Zn1 0.3(3) . . . . ?
C7 C8 C9 C10 -2.4(4) . . . . ?
Zn1 C8 C9 C10 178.4(2) . . . . ?
C8 C9 C10 C11 2.9(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C10 C11 C12 C7 -1.5(4) . . . . ?
C8 C7 C12 C11 1.9(4) . . . . ?
P2 C7 C12 C11 -179.2(2) . . . . ?
C19 P1 C13 C18 -42.4(3) . . . . ?
C1 P1 C13 C18 -148.5(2) . . . . ?
Pd1 P1 C13 C18 82.5(2) . . . . ?
C19 P1 C13 C14 147.8(2) . . . . ?
C1 P1 C13 C14 41.6(3) . . . . ?
Pd1 P1 C13 C14 -87.4(2) . . . . ?
C18 C13 C14 C15 -1.1(4) . . . . ?
P1 C13 C14 C15 169.0(2) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C15 C16 C17 C18 -1.1(6) . . . . ?
C14 C13 C18 C17 0.8(4) . . . . ?
P1 C13 C18 C17 -169.1(2) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?
C13 P1 C19 C24 151.5(2) . . . . ?
C1 P1 C19 C24 -99.8(2) . . . . ?
Pd1 P1 C19 C24 36.5(3) . . . . ?
C13 P1 C19 C20 -30.4(3) . . . . ?
C1 P1 C19 C20 78.4(3) . . . . ?
Pd1 P1 C19 C20 -145.4(2) . . . . ?
C24 C19 C20 C21 -1.0(5) . . . . ?
P1 C19 C20 C21 -179.1(3) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C20 C19 C24 C23 0.4(4) . . . . ?
P1 C19 C24 C23 178.6(2) . . . . ?
C22 C23 C24 C19 0.6(5) . . . . ?
C7 P2 C25 C30 -137.1(2) . . . . ?
C31 P2 C25 C30 114.5(2) . . . . ?
Pd1 P2 C25 C30 -12.9(3) . . . . ?
C7 P2 C25 C26 45.5(3) . . . . ?
C31 P2 C25 C26 -62.9(3) . . . . ?
Pd1 P2 C25 C26 169.8(2) . . . . ?
C30 C25 C26 C27 -0.6(5) . . . . ?
P2 C25 C26 C27 176.8(3) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C26 C25 C30 C29 0.7(5) . . . . ?
P2 C25 C30 C29 -176.7(2) . . . . ?
C28 C29 C30 C25 -0.2(5) . . . . ?
C25 P2 C31 C32 -27.9(2) . . . . ?
C7 P2 C31 C32 -134.4(2) . . . . ?
Pd1 P2 C31 C32 94.0(2) . . . . ?
C25 P2 C31 C36 158.3(2) . . . . ?
C7 P2 C31 C36 51.8(2) . . . . ?
Pd1 P2 C31 C36 -79.8(2) . . . . ?
C36 C31 C32 C33 -0.4(4) . . . . ?
P2 C31 C32 C33 -174.3(2) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 -0.3(5) . . . . ?
C34 C35 C36 C31 0.1(5) . . . . ?
C32 C31 C36 C35 0.3(4) . . . . ?
P2 C31 C36 C35 174.3(2) . . . . ?
C43 P3 C37 C42 15.2(3) . . . . ?
C49 P3 C37 C42 -87.8(3) . . . . ?
Pd1 P3 C37 C42 140.6(2) . . . . ?
C43 P3 C37 C38 -166.0(2) . . . . ?
C49 P3 C37 C38 91.0(2) . . . . ?
Pd1 P3 C37 C38 -40.6(2) . . . . ?
C42 C37 C38 C39 0.4(4) . . . . ?
P3 C37 C38 C39 -178.5(2) . . . . ?
C37 C38 C39 C40 -0.4(5) . . . . ?
C38 C39 C40 C41 0.5(5) . . . . ?
C39 C40 C41 C42 -0.7(6) . . . . ?
C38 C37 C42 C41 -0.6(5) . . . . ?
P3 C37 C42 C41 178.2(3) . . . . ?
C40 C41 C42 C37 0.8(6) . . . . ?
C37 P3 C43 C48 116.7(2) . . . . ?
C49 P3 C43 C48 -138.2(2) . . . . ?
Pd1 P3 C43 C48 -1.4(2) . . . . ?
C37 P3 C43 C44 -66.5(3) . . . . ?
C49 P3 C43 C44 38.6(3) . . . . ?
Pd1 P3 C43 C44 175.4(2) . . . . ?
C48 C43 C44 C45 -2.4(4) . . . . ?
P3 C43 C44 C45 -179.2(2) . . . . ?
C43 C44 C45 C46 0.9(5) . . . . ?
C44 C45 C46 C47 0.7(5) . . . . ?
C45 C46 C47 C48 -0.8(5) . . . . ?
C44 C43 C48 C47 2.3(4) . . . . ?
P3 C43 C48 C47 179.2(2) . . . . ?
C46 C47 C48 C43 -0.7(5) . . . . ?
C37 P3 C49 C50 -3.4(3) . . . . ?
C43 P3 C49 C50 -112.5(3) . . . . ?
Pd1 P3 C49 C50 115.4(3) . . . . ?
C37 P3 C49 C54 177.2(2) . . . . ?
C43 P3 C49 C54 68.1(3) . . . . ?
Pd1 P3 C49 C54 -64.0(3) . . . . ?
C54 C49 C50 C51 -0.4(6) . . . . ?
P3 C49 C50 C51 -179.8(3) . . . . ?
C49 C50 C51 C52 0.1(7) . . . . ?
C50 C51 C52 C53 0.7(7) . . . . ?
C51 C52 C53 C54 -1.2(7) . . . . ?
C50 C49 C54 C53 -0.1(5) . . . . ?
P3 C49 C54 C53 179.3(3) . . . . ?
C52 C53 C54 C49 0.9(6) . . . . ?
