#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:32:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179795 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/91/7009147.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_7009147
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            'C94 H112 Cl24 O8 P2 Pd2'
_chemical_formula_weight         2495.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                106.68(3)
_cell_angle_beta                 95.68(3)
_cell_angle_gamma                107.47(3)
_cell_formula_units_Z            1
_cell_length_a                   13.312(3)
_cell_length_b                   13.923(3)
_cell_length_c                   16.352(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2711.9(13)
_computing_cell_refinement       'SMART (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        'SMART (Siemens, 1995b)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995a)'
_computing_publication_material  'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement  'SHELXTL (Siemens, 1995a)'
_computing_structure_solution    'SHELXTL (Siemens, 1995a)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10006
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.090
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         9545
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      1.159
_refine_ls_restrained_S_obs      1.161
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_obs          0.0507
_refine_ls_shift/esd_max         -0.288
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0620P)²+6.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1482
_refine_ls_wR_factor_obs         0.1260
_reflns_number_observed          7268
_reflns_number_total             9555
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908960h.txt
_cod_data_source_block           8b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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^)+(0.0620P)^2^+6.4000P] 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^)+(0.0620P)^2^+6.4000P] 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        2711.8(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009147
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pd1 Pd 0.92893(3) 0.51327(3) 0.58226(3) 0.02781(13) Uani 1 d . .
Cl1 Cl 1.06221(12) 0.62649(10) 0.53945(10) 0.0471(4) Uani 1 d . .
Cl2 Cl 0.79575(11) 0.39475(10) 0.61549(9) 0.0410(3) Uani 1 d . .
P1 P 0.90584(9) 0.64187(9) 0.68387(8) 0.0227(3) Uani 1 d . .
O1 O 1.0842(3) 0.7573(3) 0.9142(2) 0.0407(9) Uani 1 d . .
H1 H 1.1099(43) 0.8199(9) 0.9135(28) 0.049 Uiso 1 calc R .
O2 O 0.8898(2) 0.6345(2) 0.7763(2) 0.0254(7) Uani 1 d . .
O3 O 0.8019(3) 0.6603(2) 0.6456(2) 0.0250(7) Uani 1 d . .
O4 O 1.0038(3) 0.7478(2) 0.7033(2) 0.0257(7) Uani 1 d . .
C1 C 1.1157(4) 0.6900(4) 0.8509(3) 0.0321(11) Uani 1 d . .
C2 C 1.1847(4) 0.7275(4) 0.8000(3) 0.0299(11) Uani 1 d . .
C3 C 1.2206(4) 0.6547(4) 0.7434(4) 0.0360(12) Uani 1 d . .
H3A H 1.2690(4) 0.6800(4) 0.7091(4) 0.043 Uiso 1 calc R .
C4 C 1.1893(4) 0.5481(4) 0.7349(4) 0.0408(13) Uani 1 d . .
C5 C 1.1117(4) 0.5124(4) 0.7811(4) 0.0403(13) Uani 1 d . .
H5A H 1.0840(4) 0.4383(4) 0.7731(4) 0.048 Uiso 1 calc R .
C6 C 1.0736(4) 0.5816(4) 0.8383(4) 0.0361(12) Uani 1 d . .
C7 C 1.2414(5) 0.4732(5) 0.6817(5) 0.054(2) Uani 1 d . .
C8 C 1.3057(9) 0.5217(7) 0.6232(7) 0.101(3) Uani 1 d . .
H8A H 1.3643(30) 0.5873(28) 0.6590(7) 0.121 Uiso 1 calc R .
H8B H 1.2587(13) 0.5385(46) 0.5836(28) 0.121 Uiso 1 calc R .
H8C H 1.3358(44) 0.4708(21) 0.5892(31) 0.121 Uiso 1 calc R .
C9 C 1.1590(7) 0.3704(7) 0.6237(8) 0.112(4) Uani 1 d . .
H9A H 1.1084(34) 0.3849(8) 0.5853(31) 0.134 Uiso 1 calc R .
H9B H 1.1200(38) 0.3324(26) 0.6593(8) 0.134 Uiso 1 calc R .
H9C H 1.1946(9) 0.3262(25) 0.5884(34) 0.134 Uiso 1 calc R .
C10 C 1.3187(7) 0.4551(7) 0.7442(6) 0.085(3) Uani 1 d . .
H10A H 1.3775(24) 0.5225(12) 0.7755(27) 0.102 Uiso 1 calc R .
H10B H 1.3480(35) 0.4025(34) 0.7117(7) 0.102 Uiso 1 calc R .
H10C H 1.2809(12) 0.4284(42) 0.7860(23) 0.102 Uiso 1 calc R .
C11 C 0.9956(4) 0.5435(5) 0.8919(4) 0.0463(15) Uani 1 d . .
H11A H 1.0191(4) 0.5976(5) 0.9510(4) 0.056 Uiso 1 calc R .
H11B H 1.0038(4) 0.4773(5) 0.8979(4) 0.056 Uiso 1 calc R .
C12 C 0.8252(4) 0.5574(4) 0.8080(3) 0.0252(10) Uani 1 d . .
C13 C 0.8757(4) 0.5202(4) 0.8633(3) 0.0283(10) Uani 1 d . .
C14 C 0.8109(4) 0.4539(4) 0.9024(3) 0.0306(11) Uani 1 d . .
H14A H 0.8453(4) 0.4286(4) 0.9412(3) 0.037 Uiso 1 calc R .
C15 C 0.7009(4) 0.4235(4) 0.8880(3) 0.0306(11) Uani 1 d . .
C16 C 0.6545(4) 0.4605(4) 0.8297(3) 0.0302(11) Uani 1 d . .
H16A H 0.5782(4) 0.4393(4) 0.8170(3) 0.036 Uiso 1 calc R .
C17 C 0.7121(4) 0.5267(4) 0.7885(3) 0.0257(10) Uani 1 d . .
C18 C 0.6320(5) 0.3523(5) 0.9313(4) 0.0406(13) Uani 1 d . .
C19 C 0.5507(6) 0.2500(6) 0.8588(6) 0.056(2) Uani 0.844(8) d P 1
H19A H 0.5061(28) 0.2710(6) 0.8208(20) 0.067 Uiso 0.844(8) calc PR 1
H19B H 0.5047(28) 0.2044(20) 0.8861(6) 0.067 Uiso 0.844(8) calc PR 1
H19C H 0.5906(6) 0.2105(22) 0.8242(22) 0.067 Uiso 0.844(8) calc PR 1
C20 C 0.6963(6) 0.3151(8) 0.9893(6) 0.056(2) Uani 0.844(8) d P 1
H20A H 0.7439(32) 0.2844(40) 0.9570(13) 0.068 Uiso 0.844(8) calc PR 1
H20B H 0.6472(7) 0.2608(33) 1.0076(31) 0.068 Uiso 0.844(8) calc PR 1
H20C H 0.7396(35) 0.3759(11) 1.0408(18) 0.068 Uiso 0.844(8) calc PR 1
C21 C 0.5676(7) 0.4109(7) 0.9840(6) 0.059(2) Uani 0.844(8) d P 1
H21A H 0.5201(31) 0.4281(38) 0.9452(8) 0.071 Uiso 0.844(8) calc PR 1
H21B H 0.6168(7) 0.4770(22) 1.0282(23) 0.071 Uiso 0.844(8) calc PR 1
H21C H 0.5243(33) 0.3654(18) 1.0128(29) 0.071 Uiso 0.844(8) calc PR 1
C19' C 0.6586(36) 0.4345(32) 1.0357(29) 0.056(2) Uani 0.156(8) d P 2
H19D H 0.7229(133) 0.4315(168) 1.0681(54) 0.067 Uiso 0.156(8) calc PR 2
H19E H 0.5973(97) 0.4117(137) 1.0629(62) 0.067 Uiso 0.156(8) calc PR 2
H19F H 0.6709(220) 0.5078(47) 1.0366(30) 0.067 Uiso 0.156(8) calc PR 2
C20' C 0.5177(33) 0.3118(40) 0.8985(32) 0.056(2) Uani 0.156(8) d P 2
H20D H 0.4881(47) 0.3687(76) 0.9198(153) 0.068 Uiso 0.156(8) calc PR 2
H20E H 0.4839(44) 0.2523(154) 0.9186(157) 0.068 Uiso 0.156(8) calc PR 2
H20F H 0.5031(34) 0.2868(210) 0.8346(32) 0.068 Uiso 0.156(8) calc PR 2
C21' C 0.6770(44) 0.2679(41) 0.9396(38) 0.059(2) Uani 0.156(8) d P 2
H21D H 0.7419(149) 0.3004(62) 0.9857(142) 0.071 Uiso 0.156(8) calc PR 2
H21E H 0.6951(240) 0.2350(175) 0.8842(71) 0.071 Uiso 0.156(8) calc PR 2
H21F H 0.6234(102) 0.2132(140) 0.9543(208) 0.071 Uiso 0.156(8) calc PR 2
C22 C 0.6480(4) 0.5537(4) 0.7223(3) 0.0276(10) Uani 1 d . .
H22A H 0.6600(4) 0.5195(4) 0.6638(3) 0.033 Uiso 1 calc R .
H22B H 0.5707(4) 0.5218(4) 0.7220(3) 0.033 Uiso 1 calc R .
C23 C 0.7516(4) 0.7220(4) 0.6998(3) 0.0256(10) Uani 1 d . .
C24 C 0.6737(4) 0.6707(4) 0.7368(3) 0.0245(10) Uani 1 d . .
C25 C 0.6215(4) 0.7320(4) 0.7876(3) 0.0287(11) Uani 1 d . .
H25A H 0.5668(4) 0.6986(4) 0.8139(3) 0.034 Uiso 1 calc R .
C26 C 0.6474(4) 0.8396(4) 0.8005(3) 0.0280(10) Uani 1 d . .
C27 C 0.7271(4) 0.8872(4) 0.7614(3) 0.0283(10) Uani 1 d . .
H27A H 0.7443(4) 0.9609(4) 0.7687(3) 0.034 Uiso 1 calc R .
C28 C 0.7824(4) 0.8296(4) 0.7117(3) 0.0251(10) Uani 1 d . .
C29 C 0.5891(4) 0.9085(4) 0.8541(4) 0.0361(12) Uani 1 d . .
C30 C 0.5152(6) 0.8485(5) 0.9020(5) 0.056(2) Uani 1 d . .
H30A H 0.5559(9) 0.8209(29) 0.9371(21) 0.067 Uiso 1 calc R .
H30B H 0.4559(19) 0.7889(21) 0.8596(5) 0.067 Uiso 1 calc R .
H30C H 0.4861(27) 0.8971(10) 0.9402(21) 0.067 Uiso 1 calc R .
C31 C 0.6729(6) 1.0099(5) 0.9212(4) 0.055(2) Uani 1 d . .
H31A H 0.7194(22) 1.0505(17) 0.8909(5) 0.066 Uiso 1 calc R .
H31B H 0.7167(22) 0.9898(5) 0.9607(17) 0.066 Uiso 1 calc R .
H31C H 0.6361(6) 1.0540(17) 0.9549(19) 0.066 Uiso 1 calc R .
C32 C 0.5223(5) 0.9416(6) 0.7932(5) 0.053(2) Uani 1 d . .
H32A H 0.5695(7) 0.9826(29) 0.7636(21) 0.064 Uiso 1 calc R .
H32B H 0.4856(27) 0.9856(28) 0.8271(6) 0.064 Uiso 1 calc R .
H32C H 0.4688(22) 0.8776(6) 0.7498(17) 0.064 Uiso 1 calc R .
C33 C 0.8777(4) 0.8827(4) 0.6781(3) 0.0276(10) Uani 1 d . .
H33A H 0.8676(4) 0.9440(4) 0.6637(3) 0.033 Uiso 1 calc R .
H33B H 0.8840(4) 0.8314(4) 0.6243(3) 0.033 Uiso 1 calc R .
C34 C 1.0382(4) 0.8566(4) 0.7568(3) 0.0262(10) Uani 1 d . .
C35 C 0.9792(4) 0.9211(4) 0.7470(3) 0.0261(10) Uani 1 d . .
C36 C 1.0155(4) 1.0260(4) 0.8028(4) 0.0326(11) Uani 1 d . .
H36A H 0.9738(4) 1.0696(4) 0.7984(4) 0.039 Uiso 1 calc R .
C37 C 1.1101(4) 1.0697(4) 0.8648(4) 0.0382(13) Uani 1 d . .
C38 C 1.1717(4) 1.0045(4) 0.8649(4) 0.0360(12) Uani 1 d . .
H38A H 1.2392(4) 1.0338(4) 0.9042(4) 0.043 Uiso 1 calc R .
C39 C 1.1398(4) 0.8999(4) 0.8107(3) 0.0301(11) Uani 1 d . .
C40 C 1.1453(5) 1.1831(5) 0.9314(5) 0.062(2) Uani 1 d . .
C41 C 1.1318(9) 1.1710(8) 1.0216(5) 0.106(4) Uani 1 d . .
H41A H 1.0552(9) 1.1404(48) 1.0215(15) 0.127 Uiso 1 calc R .
H41B H 1.1629(47) 1.2413(11) 1.0671(7) 0.127 Uiso 1 calc R .
H41C H 1.1688(45) 1.1237(43) 1.0330(19) 0.127 Uiso 1 calc R .
C42 C 1.2612(7) 1.2427(6) 0.9410(9) 0.128(5) Uani 1 d . .
H42A H 1.3041(7) 1.2035(34) 0.9592(50) 0.154 Uiso 1 calc R .
H42B H 1.2809(17) 1.3136(26) 0.9851(40) 0.154 Uiso 1 calc R .
H42C H 1.2750(13) 1.2505(55) 0.8850(17) 0.154 Uiso 1 calc R .
C43 C 1.0746(7) 1.2444(6) 0.9126(6) 0.090(3) Uani 1 d . .
H43A H 0.9998(11) 1.2048(24) 0.9118(38) 0.108 Uiso 1 calc R .
H43B H 1.0803(37) 1.2535(41) 0.8558(19) 0.108 Uiso 1 calc R .
H43C H 1.0980(32) 1.3147(20) 0.9581(22) 0.108 Uiso 1 calc R .
C44 C 1.2214(4) 0.8430(4) 0.8066(4) 0.0365(12) Uani 1 d . .
H44A H 1.2545(4) 0.8489(4) 0.7559(4) 0.044 Uiso 1 calc R .
H44B H 1.2790(4) 0.8831(4) 0.8594(4) 0.044 Uiso 1 calc R .
C45 C 1.2362(14) 0.0210(10) 0.6032(10) 0.115(7) Uani 0.659(8) d PD 1
H45 H 1.2794(14) 0.0289(10) 0.5574(10) 0.138 Uiso 0.659(8) calc PR 1
Cl3 Cl 1.1363(12) 0.0718(11) 0.5951(12) 0.239(7) Uani 0.659(8) d PDU 1
Cl4 Cl 1.3124(13) 0.0909(12) 0.7032(7) 0.295(9) Uani 0.659(8) d PDU 1
Cl5 Cl 1.1681(6) -0.1146(4) 0.5870(4) 0.094(2) Uani 0.659(8) d PDU 1
C45' C 1.2035(14) 0.0255(13) 0.6542(13) 0.059(6) Uani 0.341(8) d PD 2
H45' H 1.1624(14) 0.0248(13) 0.7021(13) 0.070 Uiso 0.341(8) calc PR 2
Cl3' Cl 1.1822(13) 0.1077(16) 0.5990(19) 0.160(7) Uani 0.341(8) d PDU 2
Cl4' Cl 1.3436(7) 0.0533(11) 0.6903(10) 0.099(4) Uani 0.341(8) d PDU 2
Cl5' Cl 1.1642(31) -0.0985(15) 0.5727(14) 0.274(14) Uani 0.341(8) d PDU 2
C46 C 0.8032(9) 1.1699(7) 0.6613(8) 0.129(5) Uani 0.659(8) d PD 1
H46 H 0.7868(9) 1.2260(7) 0.6412(8) 0.154 Uiso 0.659(8) calc PR 1
Cl6 Cl 0.9252(5) 1.1613(7) 0.6442(5) 0.103(3) Uani 0.659(8) d PDU 1
Cl7 Cl 0.7011(5) 1.0365(4) 0.6059(4) 0.0903(15) Uani 0.659(8) d PDU 1
Cl8 Cl 0.8155(6) 1.2015(4) 0.7825(6) 0.140(3) Uani 0.659(8) d PDU 1
C46' C 0.8032(9) 1.1699(7) 0.6613(8) 0.129(5) Uani 0.341(8) d PD 2
H46' H 0.8032(14) 1.2232(16) 0.6313(16) 0.154 Uiso 0.341(8) calc PR 2
Cl6' Cl 0.9103(14) 1.1456(16) 0.6409(16) 0.163(9) Uani 0.341(8) d PDU 2
Cl7' Cl 0.6924(14) 1.0830(17) 0.6168(14) 0.207(11) Uani 0.341(8) d PDU 2
Cl8' Cl 0.7956(15) 1.2321(9) 0.7557(7) 0.147(6) Uani 0.341(8) d PDU 2
C47 C 0.4689(8) 0.7284(8) 0.4811(6) 0.102(3) Uani 0.659(8) d PD 1
H47 H 0.4010(8) 0.6652(8) 0.4630(6) 0.123 Uiso 0.659(8) calc PR 1
Cl9 Cl 0.5027(7) 0.7489(5) 0.3914(3) 0.139(3) Uani 0.659(8) d PDU 1
ClA Cl 0.4403(7) 0.8393(7) 0.5450(5) 0.176(4) Uani 0.659(8) d PDU 1
ClB Cl 0.5540(7) 0.7061(7) 0.5440(6) 0.194(4) Uani 0.659(8) d PDU 1
C47' C 0.4689(8) 0.7284(8) 0.4811(6) 0.102(3) Uani 0.341(8) d PD 2
H47' H 0.4096(12) 0.6577(12) 0.4551(8) 0.123 Uiso 0.341(8) calc PR 2
Cl9' Cl 0.4788(12) 0.7894(12) 0.5845(8) 0.161(6) Uani 0.341(8) d PDU 2
ClA' Cl 0.5845(16) 0.7416(12) 0.4332(16) 0.213(9) Uani 0.341(8) d PDU 2
ClB' Cl 0.4514(27) 0.8327(25) 0.4442(21) 0.494(21) Uani 0.341(8) d PDU 2
Cl20 Cl 0.5065(14) 0.5805(15) 0.5098(11) 0.080(4) Uiso 0.15 d P 3
Cl21 Cl 0.6580(30) 1.1745(29) 0.6808(25) 0.237(14) Uiso 0.20 d P 3
Cl22 Cl 0.5329(18) 0.6367(18) 0.5155(14) 0.170(8) Uiso 0.30 d P 3
Cl23 Cl 1.2973(55) -0.0306(56) 0.6277(43) 0.357(30) Uiso 0.20 d P 3
Cl24 Cl 0.5700(59) 0.8929(55) 0.5595(46) 0.330(30) Uiso 0.15 d P 3
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'
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
P1 Pd1 Cl2 88.73(6) . . ?
P1 Pd1 Cl1 94.54(5) . . ?
Cl2 Pd1 Cl1 176.34(5) . . ?
P1 Pd1 Cl1 173.53(6) . 2_766 ?
Cl2 Pd1 Cl1 90.54(6) . 2_766 ?
Cl1 Pd1 Cl1 86.02(5) . 2_766 ?
Pd1 Cl1 Pd1 93.98(5) . 2_766 ?
O4 P1 O2 104.9(2) . . ?
O4 P1 O3 107.5(2) . . ?
O2 P1 O3 104.8(2) . . ?
O4 P1 Pd1 109.19(13) . . ?
O2 P1 Pd1 122.53(13) . . ?
O3 P1 Pd1 107.11(13) . . ?
C12 O2 P1 135.8(3) . . ?
C23 O3 P1 121.5(3) . . ?
C34 O4 P1 138.7(3) . . ?
O1 C1 C2 122.0(5) . . ?
O1 C1 C6 117.2(5) . . ?
C2 C1 C6 120.8(5) . . ?
C1 C2 C3 117.9(5) . . ?
C1 C2 C44 121.2(5) . . ?
C3 C2 C44 121.0(5) . . ?
C4 C3 C2 123.1(5) . . ?
C3 C4 C5 116.6(5) . . ?
C3 C4 C7 121.9(5) . . ?
C5 C4 C7 121.4(5) . . ?
C6 C5 C4 122.2(5) . . ?
C1 C6 C5 118.7(5) . . ?
C1 C6 C11 119.3(5) . . ?
C5 C6 C11 121.8(5) . . ?
C9 C7 C10 111.3(7) . . ?
C9 C7 C8 106.5(8) . . ?
C10 C7 C8 107.1(7) . . ?
C9 C7 C4 111.5(6) . . ?
C10 C7 C4 108.2(6) . . ?
C8 C7 C4 112.1(6) . . ?
C6 C11 C13 120.7(5) . . ?
C13 C12 C17 121.2(4) . . ?
C13 C12 O2 118.4(4) . . ?
C17 C12 O2 120.2(4) . . ?
C12 C13 C14 117.6(4) . . ?
C12 C13 C11 129.0(5) . . ?
C14 C13 C11 113.3(4) . . ?
C15 C14 C13 123.9(5) . . ?
C14 C15 C16 115.9(5) . . ?
C14 C15 C18 123.2(5) . . ?
C16 C15 C18 120.9(5) . . ?
C15 C16 C17 124.1(5) . . ?
C16 C17 C12 117.2(4) . . ?
C16 C17 C22 117.0(4) . . ?
C12 C17 C22 125.6(4) . . ?
C20' C18 C21' 113.6(29) . . ?
C20 C18 C21 109.6(6) . . ?
C20' C18 C15 116.8(17) . . ?
C21' C18 C15 110.9(17) . . ?
C20 C18 C15 113.4(5) . . ?
C21 C18 C15 109.6(5) . . ?
C20 C18 C19 107.2(6) . . ?
C21 C18 C19 108.0(6) . . ?
C15 C18 C19 108.9(5) . . ?
C20' C18 C19' 108.9(27) . . ?
C21' C18 C19' 102.7(28) . . ?
C15 C18 C19' 102.4(14) . . ?
C24 C22 C17 115.5(4) . . ?
C24 C23 C28 123.7(4) . . ?
C24 C23 O3 117.9(4) . . ?
C28 C23 O3 118.5(4) . . ?
C23 C24 C25 117.2(4) . . ?
C23 C24 C22 119.8(4) . . ?
C25 C24 C22 123.0(4) . . ?
C26 C25 C24 121.7(4) . . ?
C25 C26 C27 118.4(4) . . ?
C25 C26 C29 122.8(4) . . ?
C27 C26 C29 118.7(4) . . ?
C26 C27 C28 121.7(4) . . ?
C23 C28 C27 117.2(4) . . ?
C23 C28 C33 120.5(4) . . ?
C27 C28 C33 122.1(4) . . ?
C30 C29 C32 108.7(5) . . ?
C30 C29 C31 108.8(5) . . ?
C32 C29 C31 108.6(5) . . ?
C30 C29 C26 111.9(4) . . ?
C32 C29 C26 109.4(5) . . ?
C31 C29 C26 109.4(4) . . ?
C28 C33 C35 109.5(4) . . ?
C35 C34 C39 120.9(4) . . ?
C35 C34 O4 120.9(4) . . ?
C39 C34 O4 117.6(4) . . ?
C36 C35 C34 118.1(5) . . ?
C36 C35 C33 118.6(4) . . ?
C34 C35 C33 123.3(4) . . ?
C37 C36 C35 122.7(5) . . ?
C36 C37 C38 116.3(5) . . ?
C36 C37 C40 122.3(5) . . ?
C38 C37 C40 121.3(5) . . ?
C39 C38 C37 123.4(5) . . ?
C38 C39 C34 117.6(4) . . ?
C38 C39 C44 118.1(5) . . ?
C34 C39 C44 124.0(4) . . ?
C42 C40 C43 112.4(8) . . ?
C42 C40 C37 111.9(6) . . ?
C43 C40 C37 112.4(5) . . ?
C42 C40 C41 105.9(8) . . ?
C43 C40 C41 106.7(7) . . ?
C37 C40 C41 107.0(6) . . ?
C2 C44 C39 119.1(4) . . ?
Cl4 C45 Cl3 105.7(14) . . ?
Cl4 C45 Cl5 114.3(10) . . ?
Cl3 C45 Cl5 104.0(10) . . ?
Cl3' C45' Cl5' 103.3(16) . . ?
Cl3' C45' Cl4' 111.8(12) . . ?
Cl5' C45' Cl4' 102.7(17) . . ?
Cl6 C46 Cl7 107.5(6) . . ?
Cl6 C46 Cl8 103.7(7) . . ?
Cl7 C46 Cl8 108.7(6) . . ?
Cl7' C46' Cl8' 107.8(11) . . ?
Cl7' C46' Cl6' 119.4(13) . . ?
Cl8' C46' Cl6' 121.7(14) . . ?
ClB C47 Cl9 117.7(8) . . ?
ClB C47 ClA 107.1(6) . . ?
Cl9 C47 ClA 109.6(7) . . ?
Cl9' C47' ClA' 121.4(12) . . ?
Cl9' C47' ClB' 96.5(12) . . ?
ClA' C47' ClB' 87.2(11) . . ?
C47' ClA' ClB' 46.6(7) . . ?
C47' ClB' ClA' 46.2(7) . . ?
Cl22 Cl20 Cl20 157.0(34) . 2_666 ?
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 2.1874(14) . ?
Pd1 Cl2 2.261(2) . ?
Pd1 Cl1 2.307(2) . ?
Pd1 Cl1 2.392(2) 2_766 ?
Cl1 Pd1 2.392(2) 2_766 ?
P1 O4 1.573(3) . ?
P1 O2 1.574(3) . ?
P1 O3 1.583(3) . ?
O1 C1 1.374(6) . ?
O2 C12 1.419(6) . ?
O3 C23 1.414(5) . ?
O4 C34 1.418(5) . ?
C1 C2 1.386(7) . ?
C1 C6 1.387(8) . ?
C2 C3 1.398(7) . ?
C2 C44 1.502(7) . ?
C3 C4 1.377(8) . ?
C4 C5 1.394(8) . ?
C4 C7 1.536(8) . ?
C5 C6 1.389(8) . ?
C6 C11 1.499(8) . ?
C7 C9 1.492(10) . ?
C7 C10 1.504(11) . ?
C7 C8 1.512(11) . ?
C11 C13 1.525(7) . ?
C12 C13 1.378(7) . ?
C12 C17 1.411(7) . ?
C13 C14 1.405(7) . ?
C14 C15 1.371(7) . ?
C15 C16 1.383(7) . ?
C15 C18 1.521(7) . ?
C16 C17 1.388(7) . ?
C17 C22 1.512(7) . ?
C18 C20' 1.44(4) . ?
C18 C21' 1.50(5) . ?
C18 C20 1.513(10) . ?
C18 C21 1.519(9) . ?
C18 C19 1.568(9) . ?
C18 C19' 1.69(4) . ?
C22 C24 1.502(6) . ?
C23 C24 1.371(7) . ?
C23 C28 1.377(7) . ?
C24 C25 1.402(7) . ?
C25 C26 1.379(7) . ?
C26 C27 1.389(7) . ?
C26 C29 1.545(7) . ?
C27 C28 1.395(7) . ?
C28 C33 1.505(6) . ?
C29 C30 1.523(8) . ?
C29 C32 1.526(8) . ?
C29 C31 1.538(9) . ?
C33 C35 1.516(7) . ?
C34 C35 1.391(7) . ?
C34 C39 1.392(7) . ?
C35 C36 1.387(7) . ?
C36 C37 1.384(8) . ?
C37 C38 1.394(8) . ?
C37 C40 1.538(7) . ?
C38 C39 1.379(7) . ?
C39 C44 1.521(7) . ?
C40 C42 1.484(11) . ?
C40 C43 1.511(10) . ?
C40 C41 1.553(13) . ?
C45 Cl4 1.68(2) . ?
C45 Cl3 1.69(2) . ?
C45 Cl5 1.759(13) . ?
C45' Cl3' 1.72(2) . ?
C45' Cl5' 1.74(2) . ?
C45' Cl4' 1.79(2) . ?
C46 Cl6 1.708(12) . ?
C46 Cl7 1.842(12) . ?
C46 Cl8 1.882(13) . ?
C46' Cl7' 1.54(2) . ?
C46' Cl8' 1.567(14) . ?
C46' Cl6' 1.61(2) . ?
C47 ClB 1.613(11) . ?
C47 Cl9 1.652(11) . ?
C47 ClA 1.768(11) . ?
C47' Cl9' 1.632(13) . ?
C47' ClA' 1.779(14) . ?
C47' ClB' 1.79(2) . ?
ClA' ClB' 2.46(3) . ?
Cl20 Cl22 0.73(2) . ?
Cl20 Cl20 2.12(4) 2_666 ?
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
P1 Pd1 Cl1 Pd1 -173.53(6) . . . 2_766 ?
Cl2 Pd1 Cl1 Pd1 -20.3(10) . . . 2_766 ?
Cl1 Pd1 Cl1 Pd1 0.0 2_766 . . 2_766 ?
Cl2 Pd1 P1 O4 166.51(15) . . . . ?
Cl1 Pd1 P1 O4 -15.14(15) . . . . ?
Cl1 Pd1 P1 O4 -109.9(4) 2_766 . . . ?
Cl2 Pd1 P1 O2 43.5(2) . . . . ?
Cl1 Pd1 P1 O2 -138.1(2) . . . . ?
Cl1 Pd1 P1 O2 127.1(4) 2_766 . . . ?
Cl2 Pd1 P1 O3 -77.40(14) . . . . ?
Cl1 Pd1 P1 O3 100.95(14) . . . . ?
Cl1 Pd1 P1 O3 6.2(5) 2_766 . . . ?
O4 P1 O2 C12 -172.6(4) . . . . ?
O3 P1 O2 C12 74.3(4) . . . . ?
Pd1 P1 O2 C12 -47.7(5) . . . . ?
O4 P1 O3 C23 -76.0(4) . . . . ?
O2 P1 O3 C23 35.2(4) . . . . ?
Pd1 P1 O3 C23 166.7(3) . . . . ?
O2 P1 O4 C34 -49.1(5) . . . . ?
O3 P1 O4 C34 62.0(5) . . . . ?
Pd1 P1 O4 C34 177.9(4) . . . . ?
O1 C1 C2 C3 173.8(5) . . . . ?
C6 C1 C2 C3 -7.7(8) . . . . ?
O1 C1 C2 C44 -5.1(8) . . . . ?
C6 C1 C2 C44 173.4(5) . . . . ?
C1 C2 C3 C4 1.2(8) . . . . ?
C44 C2 C3 C4 -179.9(5) . . . . ?
C2 C3 C4 C5 5.0(9) . . . . ?
C2 C3 C4 C7 -171.6(5) . . . . ?
C3 C4 C5 C6 -5.0(9) . . . . ?
C7 C4 C5 C6 171.6(6) . . . . ?
O1 C1 C6 C5 -173.7(5) . . . . ?
C2 C1 C6 C5 7.7(8) . . . . ?
O1 C1 C6 C11 1.2(7) . . . . ?
C2 C1 C6 C11 -177.4(5) . . . . ?
C4 C5 C6 C1 -1.1(8) . . . . ?
C4 C5 C6 C11 -175.9(5) . . . . ?
C3 C4 C7 C9 -134.4(8) . . . . ?
C5 C4 C7 C9 49.2(10) . . . . ?
C3 C4 C7 C10 102.8(8) . . . . ?
C5 C4 C7 C10 -73.6(8) . . . . ?
C3 C4 C7 C8 -15.0(10) . . . . ?
C5 C4 C7 C8 168.6(7) . . . . ?
C1 C6 C11 C13 86.2(7) . . . . ?
C5 C6 C11 C13 -99.0(7) . . . . ?
P1 O2 C12 C13 121.5(4) . . . . ?
P1 O2 C12 C17 -63.5(6) . . . . ?
C17 C12 C13 C14 -2.4(7) . . . . ?
O2 C12 C13 C14 172.5(4) . . . . ?
C17 C12 C13 C11 179.8(5) . . . . ?
O2 C12 C13 C11 -5.3(8) . . . . ?
C6 C11 C13 C12 -21.8(9) . . . . ?
C6 C11 C13 C14 160.3(5) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
C11 C13 C14 C15 178.8(5) . . . . ?
C13 C14 C15 C16 1.3(8) . . . . ?
C13 C14 C15 C18 -179.6(5) . . . . ?
C14 C15 C16 C17 -1.7(8) . . . . ?
C18 C15 C16 C17 179.2(5) . . . . ?
C15 C16 C17 C12 0.1(7) . . . . ?
C15 C16 C17 C22 176.1(5) . . . . ?
C13 C12 C17 C16 2.1(7) . . . . ?
O2 C12 C17 C16 -172.8(4) . . . . ?
C13 C12 C17 C22 -173.6(4) . . . . ?
O2 C12 C17 C22 11.6(7) . . . . ?
C14 C15 C18 C20' -169.2(26) . . . . ?
C16 C15 C18 C20' 9.8(26) . . . . ?
C14 C15 C18 C21' -37.1(27) . . . . ?
C16 C15 C18 C21' 142.0(26) . . . . ?
C14 C15 C18 C20 -2.1(9) . . . . ?
C16 C15 C18 C20 176.9(6) . . . . ?
C14 C15 C18 C21 120.7(7) . . . . ?
C16 C15 C18 C21 -60.2(7) . . . . ?
C14 C15 C18 C19 -121.3(6) . . . . ?
C16 C15 C18 C19 57.7(7) . . . . ?
C14 C15 C18 C19' 71.9(18) . . . . ?
C16 C15 C18 C19' -109.1(18) . . . . ?
C16 C17 C22 C24 125.9(5) . . . . ?
C12 C17 C22 C24 -58.4(6) . . . . ?
P1 O3 C23 C24 -89.1(5) . . . . ?
P1 O3 C23 C28 91.7(5) . . . . ?
C28 C23 C24 C25 1.6(7) . . . . ?
O3 C23 C24 C25 -177.5(4) . . . . ?
C28 C23 C24 C22 -178.1(4) . . . . ?
O3 C23 C24 C22 2.8(6) . . . . ?
C17 C22 C24 C23 90.2(6) . . . . ?
C17 C22 C24 C25 -89.5(6) . . . . ?
C23 C24 C25 C26 -0.3(7) . . . . ?
C22 C24 C25 C26 179.4(5) . . . . ?
C24 C25 C26 C27 0.3(7) . . . . ?
C24 C25 C26 C29 178.3(5) . . . . ?
C25 C26 C27 C28 -1.5(7) . . . . ?
C29 C26 C27 C28 -179.6(5) . . . . ?
C24 C23 C28 C27 -2.8(7) . . . . ?
O3 C23 C28 C27 176.3(4) . . . . ?
C24 C23 C28 C33 172.5(4) . . . . ?
O3 C23 C28 C33 -8.4(6) . . . . ?
C26 C27 C28 C23 2.7(7) . . . . ?
C26 C27 C28 C33 -172.5(5) . . . . ?
C25 C26 C29 C30 9.5(8) . . . . ?
C27 C26 C29 C30 -172.5(5) . . . . ?
C25 C26 C29 C32 -111.1(6) . . . . ?
C27 C26 C29 C32 66.9(6) . . . . ?
C25 C26 C29 C31 130.1(5) . . . . ?
C27 C26 C29 C31 -51.9(6) . . . . ?
C23 C28 C33 C35 -88.7(5) . . . . ?
C27 C28 C33 C35 86.4(5) . . . . ?
P1 O4 C34 C35 -62.7(7) . . . . ?
P1 O4 C34 C39 126.0(5) . . . . ?
C39 C34 C35 C36 -10.6(7) . . . . ?
O4 C34 C35 C36 178.4(4) . . . . ?
C39 C34 C35 C33 169.0(4) . . . . ?
O4 C34 C35 C33 -2.0(7) . . . . ?
C28 C33 C35 C36 -94.8(5) . . . . ?
C28 C33 C35 C34 85.6(5) . . . . ?
C34 C35 C36 C37 3.0(8) . . . . ?
C33 C35 C36 C37 -176.7(5) . . . . ?
C35 C36 C37 C38 4.1(8) . . . . ?
C35 C36 C37 C40 -175.0(6) . . . . ?
C36 C37 C38 C39 -3.8(9) . . . . ?
C40 C37 C38 C39 175.2(6) . . . . ?
C37 C38 C39 C34 -3.4(8) . . . . ?
C37 C38 C39 C44 170.4(5) . . . . ?
C35 C34 C39 C38 10.8(7) . . . . ?
O4 C34 C39 C38 -177.9(4) . . . . ?
C35 C34 C39 C44 -162.6(5) . . . . ?
O4 C34 C39 C44 8.7(7) . . . . ?
C36 C37 C40 C42 -135.9(8) . . . . ?
C38 C37 C40 C42 45.1(11) . . . . ?
C36 C37 C40 C43 -8.3(10) . . . . ?
C38 C37 C40 C43 172.8(7) . . . . ?
C36 C37 C40 C41 108.5(7) . . . . ?
C38 C37 C40 C41 -70.5(8) . . . . ?
C1 C2 C44 C39 -43.9(7) . . . . ?
C3 C2 C44 C39 137.2(5) . . . . ?
C38 C39 C44 C2 141.7(5) . . . . ?
C34 C39 C44 C2 -45.0(8) . . . . ?
Cl9' C47' ClA' ClB' -95.9(15) . . . . ?
ClB' C47' ClA' ClB' 0.000(13) . . . . ?
Cl9' C47' ClB' ClA' 121.3(12) . . . . ?
ClA' C47' ClB' ClA' 0.000(12) . . . . ?
C47' ClA' ClB' C47' 0.00(2) . . . . ?
