#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:32:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179795 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/91/7009146.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_7009146
loop_
_publ_author_name
'Cobley, Christopher J.'
'Ellis, Dianne D.'
'Orpen, A. Guy'
'Pringle, Paul G.'
_publ_section_title
;
 Calix[4]arene derived phosphites: their hydrolytic stability and
 complexes with gold(I), platinum(II,0), palladium(II) and iridium(I)
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1101
_journal_paper_doi               10.1039/a908960h
_journal_year                    2000
_chemical_formula_sum            'C60 H80 Cl2 N O4 P Pd'
_chemical_formula_weight         1087.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.104(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.871(4)
_cell_length_b                   13.852(3)
_cell_length_c                   18.117(3)
_cell_measurement_temperature    153(2)
_cell_volume                     5731.2(19)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11314
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.8296
_exptl_absorpt_correction_T_min  0.6036
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             2296
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         7145
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_obs          0.0447
_refine_ls_shift/esd_max         -1.535
_refine_ls_shift/esd_mean        0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0690P)²+19.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1182
_refine_ls_wR_factor_obs         0.1163
_reflns_number_observed          6986
_reflns_number_total             7145
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908960h.txt
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+19.6000P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+19.6000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5731.4(17)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7009146
loop_
_symmetry_equiv_pos_as_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'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pd1 Pd 0.49998(2) -0.13537(3) 1.24994(2) 0.03297(13) Uani 1 d . .
Cl1 Cl 0.47364(10) -0.28880(12) 1.21468(10) 0.0613(5) Uani 1 d . .
Cl2 Cl 0.45340(9) -0.15352(13) 1.36174(10) 0.0477(5) Uani 1 d . .
P1 P 0.54882(7) -0.12395(11) 1.14808(9) 0.0305(4) Uani 1 d . .
O1 O 0.4744(2) -0.0216(3) 0.9681(2) 0.0443(10) Uani 1 d . .
H1A H 0.4976(2) 0.0243(3) 0.9617(2) 0.053 Uiso 1 calc R .
O2 O 0.5244(2) -0.1639(3) 1.0719(2) 0.0327(8) Uani 1 d . .
O3 O 0.6093(2) -0.1761(3) 1.1642(2) 0.0355(9) Uani 1 d . .
O4 O 0.5642(2) -0.0139(3) 1.1318(2) 0.0327(8) Uani 1 d . .
C1 C 0.4461(2) -0.0067(4) 1.0320(3) 0.0369(14) Uani 1 d . .
C2 C 0.4563(2) 0.0730(4) 1.0763(3) 0.0363(13) Uani 1 d . .
C3 C 0.4243(3) 0.0842(5) 1.1391(3) 0.0416(15) Uani 1 d . .
H3A H 0.4313(3) 0.1394(5) 1.1695(3) 0.050 Uiso 1 calc R .
C4 C 0.3818(3) 0.0162(5) 1.1593(4) 0.049(2) Uani 1 d . .
C5 C 0.3770(3) -0.0660(5) 1.1160(4) 0.049(2) Uani 1 d . .
H5A H 0.3512(3) -0.1157(5) 1.1299(4) 0.059 Uiso 1 calc R .
C6 C 0.4080(3) -0.0788(5) 1.0536(4) 0.0428(15) Uani 1 d . .
C7 C 0.3415(3) 0.0387(7) 1.2223(4) 0.064(2) Uani 1 d . .
C8 C 0.3744(4) 0.0883(8) 1.2870(5) 0.081(3) Uani 1 d . .
H8A H 0.3876(23) 0.1521(19) 1.2715(10) 0.097 Uiso 1 calc R .
H8B H 0.4084(15) 0.0491(22) 1.3033(22) 0.097 Uiso 1 calc R .
H8C H 0.3483(9) 0.0956(40) 1.3278(13) 0.097 Uiso 1 calc R .
C9 C 0.2921(4) 0.1053(8) 1.1919(5) 0.088(3) Uani 1 d . .
H9A H 0.3089(5) 0.1663(18) 1.1755(33) 0.106 Uiso 1 calc R .
H9B H 0.2650(16) 0.1183(40) 1.2308(12) 0.106 Uiso 1 calc R .
H9C H 0.2709(18) 0.0739(20) 1.1500(23) 0.106 Uiso 1 calc R .
C10 C 0.3158(4) -0.0538(8) 1.2519(6) 0.088(3) Uani 1 d . .
H10A H 0.2946(23) -0.0393(10) 1.2961(20) 0.106 Uiso 1 calc R .
H10B H 0.3475(5) -0.0995(19) 1.2646(33) 0.106 Uiso 1 calc R .
H10C H 0.2889(21) -0.0823(24) 1.2141(13) 0.106 Uiso 1 calc R .
C11 C 0.4005(4) -0.1667(6) 1.0056(5) 0.059(2) Uani 1 d . .
H11A H 0.3978(4) -0.1438(6) 0.9538(5) 0.071 Uiso 1 calc R .
H11B H 0.3619(4) -0.1946(6) 1.0155(5) 0.071 Uiso 1 calc R .
C12 C 0.5001(3) -0.2524(4) 1.0442(3) 0.0415(14) Uani 1 d . .
C13 C 0.4436(3) -0.2487(5) 1.0088(4) 0.050(2) Uani 1 d . .
C14 C 0.4253(4) -0.3323(5) 0.9701(4) 0.062(2) Uani 1 d . .
H14A H 0.3880(4) -0.3304(5) 0.9444(4) 0.074 Uiso 1 calc R .
C15 C 0.4565(4) -0.4157(5) 0.9663(4) 0.068(2) Uani 1 d . .
C16 C 0.5096(4) -0.4162(5) 1.0083(5) 0.067(2) Uani 1 d . .
H16A H 0.5319(4) -0.4741(5) 1.0097(5) 0.080 Uiso 1 calc R .
C17 C 0.5320(3) -0.3374(5) 1.0482(4) 0.048(2) Uani 1 d . .
C18 C 0.4362(6) -0.5020(7) 0.9203(6) 0.105(4) Uani 1 d . .
C19 C 0.3689(6) -0.5160(9) 0.9236(8) 0.135(5) Uani 1 d . .
H19A H 0.3487(6) -0.4578(28) 0.9050(48) 0.162 Uiso 1 calc R .
H19B H 0.3592(7) -0.5276(66) 0.9748(11) 0.162 Uiso 1 calc R .
H19C H 0.3565(9) -0.5714(43) 0.8929(42) 0.162 Uiso 1 calc R .
C20 C 0.4632(9) -0.5940(10) 0.9420(13) 0.241(13) Uani 1 d . .
H20A H 0.4440(62) -0.6464(20) 0.9135(85) 0.289 Uiso 1 calc R .
H20B H 0.4588(76) -0.6050(69) 0.9948(30) 0.289 Uiso 1 calc R .
H20C H 0.5049(23) -0.5924(55) 0.9321(102) 0.289 Uiso 1 calc R .
C21 C 0.4516(10) -0.4787(13) 0.8414(9) 0.209(11) Uani 1 d . .
H21A H 0.4407(66) -0.5332(49) 0.8090(19) 0.250 Uiso 1 calc R .
H21B H 0.4938(12) -0.4669(110) 0.8402(18) 0.250 Uiso 1 calc R .
H21C H 0.4302(51) -0.4209(68) 0.8242(32) 0.250 Uiso 1 calc R .
C22 C 0.5875(3) -0.3543(4) 1.0963(4) 0.049(2) Uani 1 d . .
H22A H 0.5788(3) -0.3413(4) 1.1483(4) 0.059 Uiso 1 calc R .
H22B H 0.5982(3) -0.4233(4) 1.0929(4) 0.059 Uiso 1 calc R .
C23 C 0.6472(3) -0.2044(4) 1.1086(3) 0.0388(14) Uani 1 d . .
C24 C 0.6400(3) -0.2947(4) 1.0780(3) 0.0434(15) Uani 1 d . .
C25 C 0.6811(3) -0.3268(5) 1.0301(4) 0.051(2) Uani 1 d . .
H25A H 0.6767(3) -0.3889(5) 1.0083(4) 0.061 Uiso 1 calc R .
C26 C 0.7289(3) -0.2699(5) 1.0135(3) 0.046(2) Uani 1 d . .
C27 C 0.7319(3) -0.1769(5) 1.0427(4) 0.046(2) Uani 1 d . .
H27A H 0.7630(3) -0.1358(5) 1.0299(4) 0.055 Uiso 1 calc R .
C28 C 0.6909(3) -0.1423(4) 1.0900(4) 0.0403(14) Uani 1 d . .
C29 C 0.7765(4) -0.3066(6) 0.9641(4) 0.065(2) Uani 1 d . .
C30 C 0.7690(4) -0.2559(6) 0.8876(4) 0.068(2) Uani 1 d . .
H30A H 0.7654(21) -0.1861(7) 0.8947(4) 0.081 Uiso 1 calc R .
H30B H 0.7337(12) -0.2804(25) 0.8608(11) 0.081 Uiso 1 calc R .
H30C H 0.8033(10) -0.2694(29) 0.8590(11) 0.081 Uiso 1 calc R .
C31 C 0.7775(5) -0.4148(7) 0.9551(6) 0.092(3) Uani 1 d . .
H31A H 0.8133(14) -0.4339(8) 0.9315(32) 0.110 Uiso 1 calc R .
H31B H 0.7432(15) -0.4353(8) 0.9241(29) 0.110 Uiso 1 calc R .
H31C H 0.7766(28) -0.4456(7) 1.0037(6) 0.110 Uiso 1 calc R .
C32 C 0.8377(4) -0.2801(8) 0.9985(5) 0.084(3) Uani 1 d . .
H32A H 0.8410(10) -0.2097(8) 1.0029(31) 0.100 Uiso 1 calc R .
H32B H 0.8679(4) -0.3043(39) 0.9669(18) 0.100 Uiso 1 calc R .
H32C H 0.8430(11) -0.3094(37) 1.0477(15) 0.100 Uiso 1 calc R .
C33 C 0.6913(2) -0.0406(4) 1.1178(4) 0.0419(14) Uani 1 d . .
H33A H 0.7320(2) -0.0161(4) 1.1203(4) 0.050 Uiso 1 calc R .
H33B H 0.6772(2) -0.0397(4) 1.1685(4) 0.050 Uiso 1 calc R .
C34 C 0.5934(2) 0.0389(4) 1.0773(3) 0.0308(12) Uani 1 d . .
C35 C 0.6531(2) 0.0260(4) 1.0688(3) 0.0356(13) Uani 1 d . .
C36 C 0.6788(3) 0.0791(4) 1.0154(4) 0.046(2) Uani 1 d . .
H36A H 0.7193(3) 0.0697(4) 1.0089(4) 0.055 Uiso 1 calc R .
C37 C 0.6484(3) 0.1464(4) 0.9701(4) 0.046(2) Uani 1 d . .
C38 C 0.5905(3) 0.1622(5) 0.9853(4) 0.041(2) Uani 1 d . .
H38A H 0.5691(3) 0.2101(5) 0.9577(4) 0.049 Uiso 1 calc R .
C39 C 0.5621(3) 0.1109(4) 1.0393(3) 0.0360(13) Uani 1 d . .
C40 C 0.6782(3) 0.2020(6) 0.9083(5) 0.064(2) Uani 1 d . .
C41 C 0.6380(5) 0.2709(11) 0.8674(7) 0.124(5) Uani 1 d . .
H41A H 0.6025(17) 0.2367(16) 0.8494(41) 0.149 Uiso 1 calc R .
H41B H 0.6577(15) 0.2980(49) 0.8253(29) 0.149 Uiso 1 calc R .
H41C H 0.6274(30) 0.3232(33) 0.9005(15) 0.149 Uiso 1 calc R .
C42 C 0.7358(5) 0.2400(12) 0.9349(7) 0.146(6) Uani 1 d . .
H42A H 0.7561(20) 0.2665(72) 0.8931(11) 0.176 Uiso 1 calc R .
H42B H 0.7592(17) 0.1877(18) 0.9578(52) 0.176 Uiso 1 calc R .
H42C H 0.7304(6) 0.2910(51) 0.9714(43) 0.176 Uiso 1 calc R .
C43 C 0.6906(7) 0.1282(9) 0.8447(6) 0.118(4) Uani 1 d . .
H43A H 0.6541(10) 0.1149(44) 0.8156(27) 0.141 Uiso 1 calc R .
H43B H 0.7060(33) 0.0680(23) 0.8664(7) 0.141 Uiso 1 calc R .
H43C H 0.7193(27) 0.1559(26) 0.8125(26) 0.141 Uiso 1 calc R .
C44 C 0.5019(3) 0.1471(4) 1.0587(4) 0.0378(14) Uani 1 d . .
H44A H 0.5073(3) 0.1907(4) 1.1018(4) 0.045 Uiso 1 calc R .
H44B H 0.4859(3) 0.1865(4) 1.0167(4) 0.045 Uiso 1 calc R .
N1 N 0.5472(2) 0.0611(4) 1.3047(3) 0.0416(12) Uani 1 d . .
C50 C 0.5285(3) -0.0108(4) 1.2827(3) 0.0371(14) Uani 1 d . .
C51 C 0.5752(3) 0.1506(4) 1.3311(4) 0.046(2) Uani 1 d . .
C52 C 0.6196(4) 0.1753(7) 1.2770(4) 0.078(3) Uani 1 d . .
H52A H 0.6492(14) 0.1241(21) 1.2767(24) 0.094 Uiso 1 calc R .
H52B H 0.6384(19) 0.2366(22) 1.2910(19) 0.094 Uiso 1 calc R .
H52C H 0.6003(6) 0.1813(42) 1.2275(7) 0.094 Uiso 1 calc R .
C53 C 0.5287(4) 0.2262(6) 1.3354(5) 0.077(2) Uani 1 d . .
H53A H 0.5003(14) 0.2059(20) 1.3709(23) 0.093 Uiso 1 calc R .
H53B H 0.5087(17) 0.2345(29) 1.2866(8) 0.093 Uiso 1 calc R .
H53C H 0.5466(5) 0.2874(12) 1.3515(31) 0.093 Uiso 1 calc R .
C54 C 0.6027(4) 0.1302(5) 1.4085(4) 0.059(2) Uani 1 d . .
H54A H 0.5775(11) 0.0861(28) 1.4346(10) 0.070 Uiso 1 calc R .
H54B H 0.6069(20) 0.1909(7) 1.4361(10) 0.070 Uiso 1 calc R .
H54C H 0.6413(9) 0.1007(32) 1.4044(4) 0.070 Uiso 1 calc R .
C70 C 0.5916(6) 0.5228(8) 0.7394(7) 0.103(4) Uani 1 d . .
H70A H 0.5856(6) 0.4834(8) 0.7813(7) 0.124 Uiso 1 calc R .
C71 C 0.5448(6) 0.5513(10) 0.6973(10) 0.123(5) Uani 1 d . .
H71A H 0.5065(6) 0.5303(10) 0.7077(10) 0.147 Uiso 1 calc R .
C72 C 0.5534(8) 0.6107(10) 0.6399(10) 0.129(7) Uani 1 d . .
H72A H 0.5208(8) 0.6329(10) 0.6099(10) 0.155 Uiso 1 calc R .
C73 C 0.6078(10) 0.6389(9) 0.6248(9) 0.138(6) Uani 1 d . .
H73A H 0.6132(10) 0.6807(9) 0.5842(9) 0.165 Uiso 1 calc R .
C74 C 0.6557(8) 0.6078(10) 0.6673(11) 0.146(6) Uani 1 d . .
H74A H 0.6941(8) 0.6278(10) 0.6571(11) 0.175 Uiso 1 calc R .
C75 C 0.6462(6) 0.5474(9) 0.7248(8) 0.111(4) Uani 1 d . .
H75A H 0.6783(6) 0.5228(9) 0.7545(8) 0.133 Uiso 1 calc R .
C80 C 0.8120(15) 0.0734(16) 0.7328(18) 0.122(10) Uiso 0.422(14) d PD 1
H80A H 0.8287(87) 0.1051(48) 0.7775(32) 0.147 Uiso 0.422(14) calc PR 1
H80B H 0.7767(22) 0.1083(45) 0.7147(112) 0.147 Uiso 0.422(14) calc PR 1
H80C H 0.8407(71) 0.0737(17) 0.6947(85) 0.147 Uiso 0.422(14) calc PR 1
C81 C 0.7965(12) -0.0263(17) 0.7501(14) 0.109(9) Uiso 0.422(14) d PD 1
H81A H 0.7535(12) -0.0332(17) 0.7429(14) 0.130 Uiso 0.422(14) calc PR 1
H81B H 0.8070(12) -0.0380(17) 0.8031(14) 0.130 Uiso 0.422(14) calc PR 1
C82 C 0.8250(15) -0.1048(15) 0.7054(16) 0.132(12) Uiso 0.422(14) d PD 1
H82A H 0.7948(15) -0.1489(15) 0.6832(16) 0.159 Uiso 0.422(14) calc PR 1
H82B H 0.8527(15) -0.1431(15) 0.7375(16) 0.159 Uiso 0.422(14) calc PR 1
C83 C 0.8574(5) -0.0539(7) 0.6448(6) 0.096(3) Uiso 0.422(14) d PD 1
H83A H 0.8969(5) -0.0831(7) 0.6442(6) 0.115 Uiso 0.422(14) calc PR 1
H83B H 0.8368(5) -0.0698(7) 0.5969(6) 0.115 Uiso 0.422(14) calc PR 1
C84 C 0.8645(7) 0.0439(10) 0.6471(9) 0.134(5) Uiso 0.422(14) d PD 1
H84A H 0.9053(25) 0.0600(13) 0.6380(129) 0.160 Uiso 0.422(14) calc PR 1
H84B H 0.8550(99) 0.0680(23) 0.6958(44) 0.160 Uiso 0.422(14) calc PR 1
H84C H 0.8385(75) 0.0739(15) 0.6090(86) 0.160 Uiso 0.422(14) calc PR 1
C90 C 0.7751(6) -0.1909(9) 0.6622(8) 0.065(4) Uiso 0.578(14) d PD 2
H90A H 0.7432(15) -0.1817(46) 0.6245(27) 0.077 Uiso 0.578(14) calc PR 2
H90B H 0.7615(24) -0.1733(42) 0.7108(22) 0.077 Uiso 0.578(14) calc PR 2
H90C H 0.7873(11) -0.2587(10) 0.6627(46) 0.077 Uiso 0.578(14) calc PR 2
C91 C 0.8222(11) -0.1326(15) 0.6459(20) 0.156(11) Uiso 0.578(14) d PD 2
H91A H 0.8531(11) -0.1790(15) 0.6624(20) 0.187 Uiso 0.578(14) calc PR 2
H91B H 0.8186(11) -0.1421(15) 0.5917(20) 0.187 Uiso 0.578(14) calc PR 2
C92 C 0.8574(5) -0.0539(7) 0.6448(6) 0.096(3) Uiso 0.578(14) d PD 2
H92A H 0.8775(17) -0.0678(17) 0.5989(22) 0.115 Uiso 0.578(14) calc PR 2
H92B H 0.8865(17) -0.0723(17) 0.6848(22) 0.115 Uiso 0.578(14) calc PR 2
C93 C 0.8645(7) 0.0439(10) 0.6471(9) 0.134(5) Uiso 0.578(14) d PD 2
H93A H 0.9078(17) 0.0467(17) 0.6487(22) 0.160 Uiso 0.578(14) calc PR 2
H93B H 0.8527(17) 0.0591(17) 0.5950(22) 0.160 Uiso 0.578(14) calc PR 2
C94 C 0.8542(17) 0.1279(17) 0.6768(22) 0.220(19) Uiso 0.578(14) d PD 2
H94A H 0.8276(112) 0.1195(33) 0.7170(116) 0.264 Uiso 0.578(14) calc PR 2
H94B H 0.8360(125) 0.1708(73) 0.6391(46) 0.264 Uiso 0.578(14) calc PR 2
H94C H 0.8911(26) 0.1562(104) 0.6964(155) 0.264 Uiso 0.578(14) calc PR 2
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'
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'
Cl Cl 0.1484 0.1585 '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
C50 Pd1 P1 90.9(2) . . ?
C50 Pd1 Cl1 175.1(2) . . ?
P1 Pd1 Cl1 88.33(6) . . ?
C50 Pd1 Cl2 89.5(2) . . ?
P1 Pd1 Cl2 176.14(8) . . ?
Cl1 Pd1 Cl2 90.94(7) . . ?
O2 P1 O3 105.7(2) . . ?
O2 P1 O4 104.3(2) . . ?
O3 P1 O4 105.8(2) . . ?
O2 P1 Pd1 122.6(2) . . ?
O3 P1 Pd1 106.9(2) . . ?
O4 P1 Pd1 110.4(2) . . ?
C12 O2 P1 136.9(4) . . ?
C23 O3 P1 124.1(3) . . ?
C34 O4 P1 137.3(3) . . ?
O1 C1 C2 122.6(5) . . ?
O1 C1 C6 117.3(5) . . ?
C2 C1 C6 120.0(6) . . ?
C1 C2 C3 119.0(6) . . ?
C1 C2 C44 121.3(5) . . ?
C3 C2 C44 119.7(5) . . ?
C2 C3 C4 122.3(6) . . ?
C5 C4 C3 115.9(6) . . ?
C5 C4 C7 123.7(7) . . ?
C3 C4 C7 120.3(7) . . ?
C6 C5 C4 122.8(6) . . ?
C5 C6 C1 119.6(6) . . ?
C5 C6 C11 122.1(6) . . ?
C1 C6 C11 118.2(6) . . ?
C10 C7 C8 107.1(7) . . ?
C10 C7 C9 110.0(7) . . ?
C8 C7 C9 109.2(8) . . ?
C10 C7 C4 110.5(8) . . ?
C8 C7 C4 111.9(6) . . ?
C9 C7 C4 108.3(6) . . ?
C6 C11 C13 122.5(6) . . ?
C17 C12 C13 121.4(6) . . ?
C17 C12 O2 121.1(5) . . ?
C13 C12 O2 117.4(5) . . ?
C14 C13 C12 116.0(7) . . ?
C14 C13 C11 115.2(6) . . ?
C12 C13 C11 128.8(6) . . ?
C15 C14 C13 125.5(7) . . ?
C14 C15 C16 114.8(6) . . ?
C14 C15 C18 123.4(9) . . ?
C16 C15 C18 121.8(9) . . ?
C17 C16 C15 124.3(8) . . ?
C12 C17 C16 117.4(7) . . ?
C12 C17 C22 125.6(5) . . ?
C16 C17 C22 116.8(7) . . ?
C20 C18 C15 115.3(10) . . ?
C20 C18 C21 108.7(15) . . ?
C15 C18 C21 105.6(9) . . ?
C20 C18 C19 106.6(12) . . ?
C15 C18 C19 110.6(10) . . ?
C21 C18 C19 110.0(12) . . ?
C24 C22 C17 116.1(5) . . ?
C28 C23 C24 123.0(6) . . ?
C28 C23 O3 118.8(5) . . ?
C24 C23 O3 118.2(5) . . ?
C23 C24 C25 118.2(6) . . ?
C23 C24 C22 119.3(6) . . ?
C25 C24 C22 122.5(6) . . ?
C24 C25 C26 121.3(6) . . ?
C27 C26 C25 117.7(6) . . ?
C27 C26 C29 120.4(7) . . ?
C25 C26 C29 121.9(7) . . ?
C28 C27 C26 122.1(7) . . ?
C23 C28 C27 117.4(6) . . ?
C23 C28 C33 119.9(6) . . ?
C27 C28 C33 122.6(6) . . ?
C31 C29 C26 114.1(7) . . ?
C31 C29 C32 105.2(7) . . ?
C26 C29 C32 110.0(7) . . ?
C31 C29 C30 110.7(7) . . ?
C26 C29 C30 108.9(6) . . ?
C32 C29 C30 107.8(8) . . ?
C28 C33 C35 112.4(5) . . ?
C39 C34 C35 121.3(5) . . ?
C39 C34 O4 117.7(5) . . ?
C35 C34 O4 120.6(5) . . ?
C36 C35 C34 117.9(5) . . ?
C36 C35 C33 118.8(5) . . ?
C34 C35 C33 123.3(5) . . ?
C35 C36 C37 123.5(6) . . ?
C38 C37 C36 115.9(6) . . ?
C38 C37 C40 122.0(6) . . ?
C36 C37 C40 122.1(6) . . ?
C37 C38 C39 123.1(7) . . ?
C34 C39 C38 117.7(6) . . ?
C34 C39 C44 124.8(5) . . ?
C38 C39 C44 117.1(6) . . ?
C42 C40 C41 116.8(9) . . ?
C42 C40 C37 111.2(7) . . ?
C41 C40 C37 113.1(7) . . ?
C42 C40 C43 106.1(10) . . ?
C41 C40 C43 100.4(9) . . ?
C37 C40 C43 108.0(7) . . ?
C2 C44 C39 117.9(5) . . ?
C50 N1 C51 175.9(7) . . ?
N1 C50 Pd1 176.7(5) . . ?
N1 C51 C52 106.3(6) . . ?
N1 C51 C53 108.0(6) . . ?
C52 C51 C53 112.7(7) . . ?
N1 C51 C54 107.1(5) . . ?
C52 C51 C54 112.7(6) . . ?
C53 C51 C54 109.8(6) . . ?
C75 C70 C71 122.6(14) . . ?
C70 C71 C72 118.3(16) . . ?
C73 C72 C71 120.5(13) . . ?
C72 C73 C74 120.8(15) . . ?
C75 C74 C73 117.8(17) . . ?
C70 C75 C74 119.9(14) . . ?
C80 C81 C82 116.5(16) . . ?
C81 C82 C83 106.9(12) . . ?
C84 C83 C82 119.8(11) . . ?
C92 C91 C90 159.6(26) . . ?
C91 C92 C93 150.1(16) . . ?
C94 C93 C92 150.6(22) . . ?
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 C50 1.927(6) . ?
Pd1 P1 2.214(2) . ?
Pd1 Cl1 2.291(2) . ?
Pd1 Cl2 2.353(2) . ?
P1 O2 1.562(4) . ?
P1 O3 1.573(4) . ?
P1 O4 1.595(4) . ?
O1 C1 1.371(7) . ?
O2 C12 1.426(7) . ?
O3 C23 1.420(7) . ?
O4 C34 1.425(7) . ?
C1 C2 1.378(8) . ?
C1 C6 1.395(9) . ?
C2 C3 1.395(9) . ?
C2 C44 1.508(8) . ?
C3 C4 1.416(9) . ?
C4 C5 1.383(10) . ?
C4 C7 1.538(10) . ?
C5 C6 1.380(10) . ?
C6 C11 1.500(10) . ?
C7 C10 1.520(12) . ?
C7 C8 1.520(12) . ?
C7 C9 1.538(10) . ?
C11 C13 1.503(11) . ?
C12 C17 1.387(9) . ?
C12 C13 1.411(9) . ?
C13 C14 1.405(10) . ?
C14 C15 1.362(12) . ?
C15 C16 1.399(12) . ?
C15 C18 1.516(11) . ?
C16 C17 1.390(10) . ?
C17 C22 1.518(10) . ?
C18 C20 1.46(2) . ?
C18 C21 1.52(2) . ?
C18 C19 1.55(2) . ?
C22 C24 1.508(10) . ?
C23 C28 1.373(9) . ?
C23 C24 1.374(9) . ?
C24 C25 1.388(9) . ?
C25 C26 1.394(10) . ?
C26 C27 1.392(10) . ?
C26 C29 1.533(10) . ?
C27 C28 1.390(9) . ?
C28 C33 1.497(8) . ?
C29 C31 1.509(13) . ?
C29 C32 1.546(13) . ?
C29 C30 1.555(11) . ?
C33 C35 1.522(8) . ?
C34 C39 1.388(8) . ?
C34 C35 1.395(8) . ?
C35 C36 1.372(9) . ?
C36 C37 1.402(9) . ?
C37 C38 1.384(10) . ?
C37 C40 1.547(10) . ?
C38 C39 1.398(9) . ?
C39 C44 1.523(8) . ?
C40 C42 1.474(12) . ?
C40 C41 1.495(13) . ?
C40 C43 1.578(14) . ?
N1 C50 1.147(8) . ?
N1 C51 1.464(8) . ?
C51 C52 1.488(11) . ?
C51 C53 1.498(11) . ?
C51 C54 1.532(10) . ?
C70 C75 1.33(2) . ?
C70 C71 1.34(2) . ?
C71 C72 1.35(2) . ?
C72 C73 1.35(2) . ?
C73 C74 1.37(2) . ?
C74 C75 1.36(2) . ?
C80 C81 1.46(2) . ?
C81 C82 1.52(2) . ?
C82 C83 1.53(2) . ?
C83 C84 1.365(12) . ?
C90 C91 1.39(2) . ?
C91 C92 1.357(15) . ?
C92 C93 1.365(12) . ?
C93 C94 1.31(2) . ?
