#------------------------------------------------------------------------------
#$Date: 2017-12-10 02:43:45 +0200 (Sun, 10 Dec 2017) $
#$Revision: 204119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/26/4342691.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_4342691
loop_
_publ_author_name
'Gupta, Arvind K.'
'Yadav, Ashok'
'Srivastava, Anant Kumar'
'Ramya, Kormathmadam Raghupathy'
'Paithankar, Harshad'
'Nandi, Shyamapada'
'Chugh, Jeetender'
'Boomishankar, Ramamoorthy'
_publ_section_title
;
 A Neutral Cluster Cage with a Tetrahedral [Pd12IIL6] Framework: Crystal
 Structures and Host--Guest Studies
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              150317143949001
_journal_paper_doi               10.1021/ic502798r
_journal_year                    2015
_chemical_formula_moiety         'C48 H84 N12 O28 P4 Pd12, (C2H6SO)'
_chemical_formula_sum            'C50 H90 N12 O29 P4 Pd12 S'
_chemical_formula_weight         2756.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.885(3)
_cell_length_b                   28.732(4)
_cell_length_c                   24.969(4)
_cell_measurement_reflns_used    3031
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      2.51
_cell_volume                     13548(4)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1531
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            83797
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.402
_diffrn_reflns_theta_min         1.290
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       prism
_exptl_crystal_F_000             5318
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.745
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         8919
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0467
_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)+(0.0505P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5541
_reflns_number_total             8919
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2_DMSO_Sq.cif
_cod_data_source_block           dimethylsulphoxide_encapsulated_cage
_cod_database_code               4342691
#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_refln_list_code           4
_shelx_f_calc_maximum            1620.76
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,1/2+z
3 x,-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 x,y,1/2-z
7 -x,y,z
8 x,-y,1/2+z
9 1/2+x,1/2+y,z
10 1/2-x,1/2-y,1/2+z
11 1/2+x,1/2-y,-z
12 1/2-x,1/2+y,1/2-z
13 1/2-x,1/2-y,-z
14 1/2+x,1/2+y,1/2-z
15 1/2-x,1/2+y,z
16 1/2+x,1/2-y,1/2+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
C1L C 0.1767(3) 0.2100(2) 0.6432(2) 0.0238(13) Uani 1 1 d . . . . .
C2L C 0.1379(3) 0.2487(2) 0.6115(2) 0.0287(14) Uani 1 1 d . . . . .
C3L C 0.0404(4) 0.0915(3) 0.7500 0.0236(18) Uani 1 2 d S T P . .
C4L C 0.0000 0.3809(3) 0.7194(3) 0.027(2) Uani 1 2 d S T P . .
C11 C 0.3498(4) 0.2716(3) 0.7500 0.0239(18) Uani 1 2 d S TU P . .
H11 H 0.3346 0.2382 0.7500 0.029 Uiso 1 2 calc R U P . .
C12 C 0.3932(3) 0.2799(2) 0.6995(2) 0.0343(15) Uani 1 1 d . . . . .
H12A H 0.3639 0.2737 0.6679 0.051 Uiso 1 1 calc R U . . .
H12B H 0.4343 0.2591 0.6993 0.051 Uiso 1 1 calc R U . . .
H12C H 0.4093 0.3123 0.6987 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2276(3) 0.3954(2) 0.6516(2) 0.0319(15) Uani 1 1 d . . . . .
H21 H 0.1835 0.3909 0.6301 0.038 Uiso 1 1 calc R U . . .
C22 C 0.2894(3) 0.3808(2) 0.6170(2) 0.0404(17) Uani 1 1 d . . . . .
H22A H 0.2844 0.3480 0.6073 0.061 Uiso 1 1 calc R U . . .
H22B H 0.3337 0.3853 0.6368 0.061 Uiso 1 1 calc R U . . .
H22C H 0.2903 0.3998 0.5844 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2310(4) 0.4442(3) 0.6668(3) 0.060(2) Uani 1 1 d . . . . .
H23A H 0.1897 0.4520 0.6887 0.090 Uiso 1 1 calc R U . . .
H23B H 0.2313 0.4636 0.6345 0.090 Uiso 1 1 calc R U . . .
H23C H 0.2743 0.4498 0.6874 0.090 Uiso 1 1 calc R U . . .
C31 C 0.0000 0.1795(3) 0.4748(3) 0.0234(18) Uani 1 2 d S T P . .
H31 H 0.0000 0.2136 0.4828 0.028 Uiso 1 2 calc R U P . .
C32 C 0.0662(3) 0.1690(2) 0.4434(2) 0.0341(16) Uani 1 1 d . . . . .
H32A H 0.1078 0.1769 0.4650 0.051 Uiso 1 1 calc R U . . .
H32B H 0.0664 0.1874 0.4104 0.051 Uiso 1 1 calc R U . . .
H32C H 0.0674 0.1358 0.4345 0.051 Uiso 1 1 calc R U . . .
C41 C 0.1291(3) 0.0621(2) 0.5808(2) 0.0271(14) Uani 1 1 d . . . . .
H41 H 0.1613 0.0723 0.6103 0.033 Uiso 1 1 calc R U . . .
C42 C 0.1058(3) 0.0125(2) 0.5934(2) 0.0285(14) Uani 1 1 d . . . . .
H42A H 0.0801 0.0121 0.6275 0.043 Uiso 1 1 calc R U . . .
H42B H 0.1476 -0.0077 0.5961 0.043 Uiso 1 1 calc R U . . .
H42C H 0.0748 0.0011 0.5648 0.043 Uiso 1 1 calc R U . . .
C43 C 0.1701(3) 0.0656(2) 0.5292(2) 0.0321(15) Uani 1 1 d . . . . .
H43A H 0.1838 0.0981 0.5231 0.048 Uiso 1 1 calc R U . . .
H43B H 0.1405 0.0548 0.4995 0.048 Uiso 1 1 calc R U . . .
H43C H 0.2127 0.0463 0.5315 0.048 Uiso 1 1 calc R U . . .
N1 N 0.2851(3) 0.3007(2) 0.7500 0.0186(14) Uani 1 2 d S T P . .
N2 N 0.2229(2) 0.36436(17) 0.69982(18) 0.0249(11) Uani 1 1 d . . . . .
N3 N 0.0000 0.1541(2) 0.5278(2) 0.0208(15) Uani 1 2 d S T P . .
N4 N 0.0660(2) 0.09484(16) 0.58043(16) 0.0203(10) Uani 1 1 d . . . . .
O1L O 0.2158(2) 0.22284(14) 0.68097(15) 0.0256(9) Uani 1 1 d . . . . .
O2L O 0.1670(2) 0.16868(14) 0.62983(15) 0.0294(10) Uani 1 1 d . . . . .
O3L O 0.1482(2) 0.29003(14) 0.62406(14) 0.0256(9) Uani 1 1 d . . . . .
O4L O 0.0973(2) 0.23506(14) 0.57499(15) 0.0294(10) Uani 1 1 d . . . . .
O5L O 0.0716(2) 0.09228(15) 0.70561(14) 0.0295(10) Uani 1 1 d . . . . .
O10 O 0.0584(2) 0.38099(16) 0.69514(15) 0.0362(11) Uani 1 1 d . . . . .
O11 O 0.3466(3) 0.3873(2) 0.7500 0.0276(13) Uani 1 2 d S T P . .
O21 O 0.0000 0.06452(18) 0.48823(19) 0.0211(12) Uani 1 2 d S T P . .
P1 P 0.28198(11) 0.35969(8) 0.7500 0.0230(5) Uani 1 2 d S T P . .
P2 P 0.0000 0.09566(7) 0.53505(8) 0.0201(4) Uani 1 2 d S T P . .
S1 S 0.0301(7) 0.2536(4) 0.7500 0.078(3) Uiso 0.357(7) 2 d DS U P A 1
O1 O 0.0356(12) 0.2991(6) 0.7500 0.078(3) Uiso 0.357(7) 2 d DS U P A 1
C1 C 0.0000 0.2202(7) 0.7021(7) 0.078(3) Uiso 0.714(14) 2 d DS U P A 1
S1' S 0.0367(14) 0.2239(11) 0.7500 0.078(3) Uiso 0.143(7) 2 d DS U P A 2
O1' O 0.029(4) 0.2704(13) 0.7500 0.078(3) Uiso 0.143(7) 2 d DS U P A 2
C1' C 0.033(3) 0.1982(17) 0.6933(12) 0.078(3) Uiso 0.143(7) 1 d D U P A 2
Pd1 Pd 0.21756(2) 0.29422(2) 0.68768(2) 0.02249(11) Uani 1 1 d . . . . .
Pd2 Pd 0.13963(3) 0.37366(2) 0.7500 0.02505(16) Uani 1 2 d S T P . .
Pd3 Pd 0.08402(2) 0.16382(2) 0.57695(2) 0.02219(11) Uani 1 1 d . . . . .
Pd4 Pd 0.0000 0.09287(2) 0.64392(2) 0.02080(15) Uani 1 2 d S T P . .
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O2L C1L O1L 124.5(5) . .
O2L C1L C2L 118.5(5) . .
O1L C1L C2L 117.0(5) . .
O3L C2L O4L 125.2(6) . .
O3L C2L C1L 118.8(5) . .
O4L C2L C1L 116.0(6) . .
O5L C3L O5L 124.0(7) . 10_557
O5L C3L C3L 118.0(4) . 3_556
O5L C3L C3L 118.0(4) 10_557 3_556
O10 C4L O10 122.4(7) 12 .
O10 C4L C4L 118.8(4) 12 10_557
O10 C4L C4L 118.8(4) . 10_557
N1 C11 C12 110.8(4) . 10_557
N1 C11 C12 110.8(4) . .
C12 C11 C12 111.8(7) 10_557 .
N1 C11 H11 107.8 . .
C12 C11 H11 107.8 10_557 .
C12 C11 H11 107.8 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C23 C21 N2 111.4(5) . .
C23 C21 C22 112.5(6) . .
N2 C21 C22 109.9(5) . .
C23 C21 H21 107.6 . .
N2 C21 H21 107.6 . .
C22 C21 H21 107.6 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C32 C31 C32 112.2(7) 12 .
C32 C31 N3 111.0(4) 12 .
C32 C31 N3 111.0(4) . .
C32 C31 H31 107.5 12 .
C32 C31 H31 107.5 . .
N3 C31 H31 107.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C43 C41 N4 110.9(5) . .
C43 C41 C42 112.9(5) . .
N4 C41 C42 110.7(5) . .
C43 C41 H41 107.3 . .
N4 C41 H41 107.3 . .
C42 C41 H41 107.3 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C11 N1 P1 126.5(5) . .
C11 N1 Pd1 117.9(3) . 10_557
P1 N1 Pd1 94.0(2) . 10_557
C11 N1 Pd1 117.9(3) . .
P1 N1 Pd1 94.0(2) . .
Pd1 N1 Pd1 100.7(3) 10_557 .
C21 N2 P1 127.2(4) . .
C21 N2 Pd2 117.6(4) . .
P1 N2 Pd2 93.7(2) . .
C21 N2 Pd1 118.1(4) . .
P1 N2 Pd1 93.7(2) . .
Pd2 N2 Pd1 100.6(2) . .
C31 N3 P2 125.1(5) . .
C31 N3 Pd3 117.6(3) . 12
P2 N3 Pd3 94.1(2) . 12
C31 N3 Pd3 117.6(3) . .
P2 N3 Pd3 94.1(2) . .
Pd3 N3 Pd3 103.1(3) 12 .
C41 N4 P2 126.4(3) . .
C41 N4 Pd3 118.5(3) . .
P2 N4 Pd3 94.7(2) . .
C41 N4 Pd4 117.6(3) . .
P2 N4 Pd4 94.1(2) . .
Pd3 N4 Pd4 99.57(19) . .
C1L O1L Pd1 111.3(4) . .
C1L O2L Pd3 110.4(3) . .
C2L O3L Pd1 110.4(4) . .
C2L O4L Pd3 111.5(4) . .
C3L O5L Pd4 110.7(4) . .
C4L O10 Pd2 109.3(4) . .
O11 P1 N2 120.9(2) . .
O11 P1 N2 120.9(2) . 10_557
N2 P1 N2 96.2(3) . 10_557
O11 P1 N1 121.0(3) . .
N2 P1 N1 95.9(2) . .
N2 P1 N1 95.9(2) 10_557 .
O11 P1 Pd2 138.5(3) . .
N2 P1 Pd2 48.12(16) . .
N2 P1 Pd2 48.13(16) 10_557 .
N1 P1 Pd2 100.5(2) . .
O11 P1 Pd1 138.55(14) . .
N2 P1 Pd1 48.29(17) . .
N2 P1 Pd1 100.60(18) 10_557 .
N1 P1 Pd1 47.66(13) . .
Pd2 P1 Pd1 70.16(5) . .
O11 P1 Pd1 138.55(14) . 10_557
N2 P1 Pd1 100.60(18) . 10_557
N2 P1 Pd1 48.29(17) 10_557 10_557
N1 P1 Pd1 47.66(13) . 10_557
Pd2 P1 Pd1 70.16(5) . 10_557
Pd1 P1 Pd1 69.56(6) . 10_557
O21 P2 N4 121.7(2) . 12
O21 P2 N4 121.7(2) . .
N4 P2 N4 95.4(3) 12 .
O21 P2 N3 121.2(3) . .
N4 P2 N3 95.0(2) 12 .
N4 P2 N3 95.0(2) . .
O21 P2 Pd4 140.9(2) . .
N4 P2 Pd4 47.72(15) 12 .
N4 P2 Pd4 47.72(15) . .
N3 P2 Pd4 97.9(2) . .
O21 P2 Pd3 137.78(12) . 12
N4 P2 Pd3 47.32(16) 12 12
N4 P2 Pd3 100.51(17) . 12
N3 P2 Pd3 47.78(13) . 12
Pd4 P2 Pd3 68.78(4) . 12
O21 P2 Pd3 137.78(12) . .
N4 P2 Pd3 100.51(17) 12 .
N4 P2 Pd3 47.31(16) . .
N3 P2 Pd3 47.78(13) . .
Pd4 P2 Pd3 68.78(4) . .
Pd3 P2 Pd3 71.11(6) 12 .
S1 S1 O1 94.5(11) 3_556 .
S1 S1 C1 69.6(5) 3_556 .
O1 S1 C1 127.8(9) . .
S1 S1 C1 69.6(5) 3_556 10_557
O1 S1 C1 127.8(9) . 10_557
C1 S1 C1 94.0(14) . 10_557
S1 S1 O1 46.5(8) 3_556 3_556
O1 S1 O1 48.0(16) . 3_556
C1 S1 O1 100.7(10) . 3_556
C1 S1 O1 100.7(10) 10_557 3_556
S1 O1 O1 85.5(11) . 3_556
S1 O1 S1 39.0(10) . 3_556
O1 O1 S1 46.5(8) 3_556 3_556
S1 C1 S1 40.7(11) 3_556 .
O1' S1' S1' 84(3) . 3_556
O1' S1' C1' 117(2) . 10_557
S1' S1' C1' 87(3) 3_556 10_557
O1' S1' C1' 117(2) . .
S1' S1' C1' 87(3) 3_556 .
C1' S1' C1' 125(4) 10_557 .
O1' S1' O1' 36(5) . 3_556
S1' S1' O1' 47.2(19) 3_556 3_556
C1' S1' O1' 108(3) 10_557 3_556
C1' S1' O1' 108(3) . 3_556
O1' S1' C1' 107(3) . 12
S1' S1' C1' 50.7(14) 3_556 12
C1' S1' C1' 114(3) 10_557 12
C1' S1' C1' 37(4) . 12
O1' S1' C1' 80(2) 3_556 12
O1' S1' C1' 107(3) . 3_556
S1' S1' C1' 50.7(14) 3_556 3_556
C1' S1' C1' 37(4) 10_557 3_556
C1' S1' C1' 114(3) . 3_556
O1' S1' C1' 80(2) 3_556 3_556
C1' S1' C1' 87(3) 12 3_556
O1' O1' S1' 96(3) 3_556 .
O1' O1' S1' 47.2(19) 3_556 3_556
S1' O1' S1' 49(2) . 3_556
C1' C1' S1' 93(3) 12 .
C1' C1' S1' 50.7(14) 12 3_556
S1' C1' S1' 42.1(19) . 3_556
N1 Pd1 N2 76.3(2) . .
N1 Pd1 O1L 99.5(2) . .
N2 Pd1 O1L 175.67(17) . .
N1 Pd1 O3L 178.1(2) . .
N2 Pd1 O3L 101.75(17) . .
O1L Pd1 O3L 82.47(15) . .
N1 Pd1 P1 38.32(19) . .
N2 Pd1 P1 38.01(13) . .
O1L Pd1 P1 137.80(11) . .
O3L Pd1 P1 139.73(12) . .
N1 Pd1 Pd1 39.65(13) . 10_557
N2 Pd1 Pd1 81.46(13) . 10_557
O1L Pd1 Pd1 94.67(10) . 10_557
O3L Pd1 Pd1 140.39(11) . 10_557
P1 Pd1 Pd1 55.22(3) . 10_557
N1 Pd1 Pd2 81.19(17) . .
N2 Pd1 Pd2 39.57(13) . .
O1L Pd1 Pd2 139.43(11) . .
O3L Pd1 Pd2 97.30(11) . .
P1 Pd1 Pd2 54.78(5) . .
Pd1 Pd1 Pd2 60.191(11) 10_557 .
N2 Pd2 N2 76.3(3) 10_557 .
N2 Pd2 O10 176.37(18) 10_557 .
N2 Pd2 O10 100.33(17) . .
N2 Pd2 O10 100.33(17) 10_557 10_557
N2 Pd2 O10 176.37(18) . 10_557
O10 Pd2 O10 83.0(2) . 10_557
N2 Pd2 P1 38.16(13) 10_557 .
N2 Pd2 P1 38.16(13) . .
O10 Pd2 P1 138.49(11) . .
O10 Pd2 P1 138.49(11) 10_557 .
N2 Pd2 Pd1 81.17(13) 10_557 .
N2 Pd2 Pd1 39.86(14) . .
O10 Pd2 Pd1 95.38(12) . .
O10 Pd2 Pd1 138.82(13) 10_557 .
P1 Pd2 Pd1 55.06(4) . .
N2 Pd2 Pd1 39.86(14) 10_557 10_557
N2 Pd2 Pd1 81.17(13) . 10_557
O10 Pd2 Pd1 138.82(13) . 10_557
O10 Pd2 Pd1 95.38(12) 10_557 10_557
P1 Pd2 Pd1 55.06(4) . 10_557
Pd1 Pd2 Pd1 59.62(2) . 10_557
N4 Pd3 N3 76.0(2) . .
N4 Pd3 O2L 99.69(17) . .
N3 Pd3 O2L 175.3(2) . .
N4 Pd3 O4L 177.02(18) . .
N3 Pd3 O4L 102.6(2) . .
O2L Pd3 O4L 81.66(16) . .
N4 Pd3 P2 37.96(13) . .
N3 Pd3 P2 38.10(19) . .
O2L Pd3 P2 137.63(12) . .
O4L Pd3 P2 140.69(12) . .
N4 Pd3 Pd4 40.27(12) . .
N3 Pd3 Pd4 80.45(16) . .
O2L Pd3 Pd4 95.11(11) . .
O4L Pd3 Pd4 137.13(11) . .
P2 Pd3 Pd4 55.46(4) . .
N4 Pd3 Pd3 80.25(13) . 12
N3 Pd3 Pd3 38.45(13) . 12
O2L Pd3 Pd3 139.72(11) . 12
O4L Pd3 Pd3 96.99(11) . 12
P2 Pd3 Pd3 54.44(3) . 12
Pd4 Pd3 Pd3 58.959(11) . 12
N4 Pd4 N4 76.3(2) 12 .
N4 Pd4 O5L 100.55(16) 12 12
N4 Pd4 O5L 176.68(17) . 12
N4 Pd4 O5L 176.68(17) 12 .
N4 Pd4 O5L 100.55(16) . .
O5L Pd4 O5L 82.6(2) 12 .
N4 Pd4 P2 38.15(12) 12 .
N4 Pd4 P2 38.15(12) . .
O5L Pd4 P2 138.70(11) 12 .
O5L Pd4 P2 138.70(11) . .
N4 Pd4 Pd3 40.16(13) 12 12
N4 Pd4 Pd3 82.70(13) . 12
O5L Pd4 Pd3 94.22(11) 12 12
O5L Pd4 Pd3 138.94(12) . 12
P2 Pd4 Pd3 55.75(4) . 12
N4 Pd4 Pd3 82.70(13) 12 .
N4 Pd4 Pd3 40.17(13) . .
O5L Pd4 Pd3 138.94(12) 12 .
O5L Pd4 Pd3 94.22(11) . .
P2 Pd4 Pd3 55.76(4) . .
Pd3 Pd4 Pd3 62.08(2) 12 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1L O2L 1.248(7) .
C1L O1L 1.254(6) .
C1L C2L 1.546(8) .
C2L O3L 1.245(7) .
C2L O4L 1.254(6) .
C3L O5L 1.255(5) .
C3L O5L 1.255(5) 10_557
C3L C3L 1.528(16) 3_556
C4L O10 1.259(5) 12
C4L O10 1.259(5) .
C4L C4L 1.527(16) 10_557
C11 N1 1.480(9) .
C11 C12 1.524(7) 10_557
C11 C12 1.524(7) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C21 C23 1.453(10) .
C21 N2 1.502(7) .
C21 C22 1.511(8) .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C31 C32 1.506(7) 12
C31 C32 1.506(7) .
C31 N3 1.510(9) .
C31 H31 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C41 C43 1.505(8) .
C41 N4 1.520(7) .
C41 C42 1.524(8) .
C41 H41 1.0000 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
N1 P1 1.696(7) .
N1 Pd1 2.021(4) 10_557
N1 Pd1 2.021(4) .
N2 P1 1.683(5) .
N2 Pd2 2.028(5) .
N2 Pd1 2.040(5) .
N3 P2 1.688(7) .
N3 Pd3 2.026(4) 12
N3 Pd3 2.026(4) .
N4 P2 1.684(4) .
N4 Pd3 2.013(5) .
N4 Pd4 2.017(4) .
O1L Pd1 2.058(4) .
O2L Pd3 2.054(4) .
O3L Pd1 2.062(4) .
O4L Pd3 2.063(4) .
O5L Pd4 2.050(4) .
O10 Pd2 2.067(4) .
O11 P1 1.455(5) .
O21 P2 1.472(5) .
P1 N2 1.683(5) 10_557
P1 Pd2 2.718(2) .
P1 Pd1 2.7276(18) .
P1 Pd1 2.7276(18) 10_557
P2 N4 1.684(4) 12
P2 Pd4 2.719(2) .
P2 Pd3 2.7288(17) 12
P2 Pd3 2.7289(18) .
S1 S1 1.14(3) 3_556
S1 O1 1.311(14) .
S1 C1 1.635(13) .
S1 C1 1.635(13) 10_557
S1 O1 1.80(2) 3_556
O1 O1 1.34(5) 3_556
O1 S1 1.80(2) 3_556
C1 S1 1.635(13) 3_556
S1' O1' 1.344(16) .
S1' S1' 1.38(5) 3_556
S1' C1' 1.599(15) 10_557
S1' C1' 1.599(15) .
S1' O1' 1.82(6) 3_556
S1' C1' 2.06(5) 12
S1' C1' 2.06(5) 3_556
O1' O1' 1.09(16) 3_556
O1' S1' 1.82(6) 3_556
C1' C1' 1.23(13) 12
C1' S1' 2.06(5) 3_556
Pd1 Pd1 3.1119(9) 10_557
Pd1 Pd2 3.1298(8) .
Pd2 N2 2.028(5) 10_557
Pd2 O10 2.067(4) 10_557
Pd2 Pd1 3.1299(8) 10_557
Pd3 Pd4 3.0773(7) .
Pd3 Pd3 3.1735(10) 12
Pd4 N4 2.017(4) 12
Pd4 O5L 2.050(4) 12
Pd4 Pd3 3.0772(7) 12
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.032 -0.086 0.220 7013 5048 ' '
