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#$Date: 2016-03-22 12:04:14 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178932 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/61/4116190.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_4116190
loop_
_publ_author_name
'Vincent J. Catalano'
'Byron L. Bennett'
'Renante L. Yson'
'Bruce C. Noll'
_publ_contact_author_address
;
Department of Chemistry
University of Nevada
Reno, NV  89557
;
_publ_contact_author_email       vjc@unr.edu
_publ_contact_author_name        'Professor Vincent J. Catalano'
_publ_contact_author_phone       '775 784 1329'
_publ_section_title
;
 Synthesis and Characterization of Pd(0) and Pt(0) Metallocryptands
 Encapsulating Tl+ Ion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10056
_journal_page_last               10062
_journal_paper_doi               10.1021/ja001672s
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C126 H78 Cl0 N7 O7 P6 Pt2 Tl'
_chemical_formula_weight         2582.32
_chemical_name_common            2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.36940(10)
_cell_length_b                   19.36940(10)
_cell_length_c                   51.9258(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.45
_cell_volume                     16871.21(14)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.046
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12495
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    4.055
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       plate
_exptl_crystal_F_000             7596
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.915
_refine_diff_density_min         -2.225
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       0.000068(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5460
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0780P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                3423
_reflns_number_total             5460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja001672s_3.cif
_cod_data_source_block           bc326
_cod_original_cell_volume        16871.20(14)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4116190
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.0000 0.0000 0.696168(4) 0.01718(11) Uani 1 3 d S . .
Tl1 Tl 1.0000 0.0000 0.7500 0.02923(13) Uani 1 6 d S . .
P1 P 1.13594(7) 0.07590(6) 0.68933(2) 0.0221(2) Uani 1 1 d . . .
N1 N 1.2035(2) 0.0318(2) 0.72549(7) 0.0248(8) Uani 1 1 d . . .
C1 C 1.2010(2) 0.0355(3) 0.69976(8) 0.0257(9) Uani 1 1 d . . .
C2 C 1.2400(3) 0.0093(3) 0.68333(9) 0.0316(10) Uani 1 1 d . . .
H2A H 1.2359 0.0119 0.6656 0.038 Uiso 1 1 calc R . .
C3 C 1.2854(3) -0.0211(3) 0.69418(9) 0.0318(10) Uani 1 1 d . . .
H3A H 1.3124 -0.0389 0.6837 0.038 Uiso 1 1 calc R . .
C4 C 1.2897(3) -0.0244(3) 0.72061(9) 0.0314(10) Uani 1 1 d . . .
H4A H 1.3198 -0.0439 0.7283 0.038 Uiso 1 1 calc R . .
C5 C 1.2474(2) 0.0023(3) 0.73558(8) 0.0267(9) Uani 1 1 d . . .
C6 C 1.1544(3) 0.0874(3) 0.65443(9) 0.0270(10) Uani 1 1 d . . .
C7 C 1.1973(3) 0.1599(3) 0.64177(9) 0.0406(12) Uani 1 1 d . . .
H7A H 1.2208 0.2070 0.6512 0.049 Uiso 1 1 calc R . .
C8 C 1.2053(3) 0.1627(3) 0.61510(9) 0.0521(16) Uani 1 1 d . . .
H8A H 1.2331 0.2118 0.6069 0.063 Uiso 1 1 calc R . .
C9 C 1.1728(3) 0.0937(3) 0.60073(10) 0.0463(15) Uani 1 1 d . . .
H9A H 1.1809 0.0960 0.5830 0.056 Uiso 1 1 calc R . .
C10 C 1.1275(3) 0.0204(4) 0.61301(9) 0.0485(14) Uani 1 1 d . . .
H10A H 1.1030 -0.0265 0.6034 0.058 Uiso 1 1 calc R . .
C11 C 1.1191(3) 0.0177(3) 0.63940(8) 0.0332(11) Uani 1 1 d . . .
H11A H 1.0893 -0.0314 0.6475 0.040 Uiso 1 1 calc R . .
C12 C 1.1947(2) 0.1775(2) 0.70266(8) 0.0229(9) Uani 1 1 d . . .
C13 C 1.1566(3) 0.2094(3) 0.71713(8) 0.0300(10) Uani 1 1 d . . .
H13A H 1.1019 0.1792 0.7199 0.036 Uiso 1 1 calc R . .
C14 C 1.1998(3) 0.2869(3) 0.72767(9) 0.0368(11) Uani 1 1 d . . .
H14A H 1.1741 0.3074 0.7376 0.044 Uiso 1 1 calc R . .
C15 C 1.2811(3) 0.3319(3) 0.72301(8) 0.0348(11) Uani 1 1 d . . .
H15A H 1.3097 0.3836 0.7294 0.042 Uiso 1 1 calc R . .
C16 C 1.3205(3) 0.3013(3) 0.70900(8) 0.0376(12) Uani 1 1 d . . .
H16A H 1.3751 0.3322 0.7061 0.045 Uiso 1 1 calc R . .
C17 C 1.2779(3) 0.2238(3) 0.69921(8) 0.0312(10) Uani 1 1 d . . .
H17A H 1.3047 0.2026 0.6903 0.037 Uiso 1 1 calc R . .
C1S C 1.0981(9) 0.1539(6) 0.5156(2) 0.063(4) Uiso 0.33 1 d PGU A 2
C2S C 1.1333(9) 0.2207(8) 0.49978(16) 0.050(3) Uiso 0.33 1 d PGU A 2
C3S C 1.1644(8) 0.2964(7) 0.51037(19) 0.032(3) Uiso 0.33 1 d PGU A 2
C4S C 1.1604(7) 0.3054(6) 0.5368(2) 0.041(3) Uiso 0.33 1 d PGU A 2
C5S C 1.1253(8) 0.2386(8) 0.55263(16) 0.040(3) Uiso 0.33 1 d PGU A 2
C6S C 1.0941(8) 0.1629(7) 0.5420(2) 0.051(3) Uiso 0.33 1 d PGU A 2
C7S C 1.1101(9) 0.1847(7) 0.5211(3) 0.066(4) Uiso 0.33 1 d PGU B 3
C8S C 1.1087(10) 0.2000(9) 0.5472(3) 0.056(4) Uiso 0.33 1 d PGU B 3
C9S C 1.1436(11) 0.2782(10) 0.5559(2) 0.058(5) Uiso 0.33 1 d PGU B 3
C10S C 1.1799(9) 0.3411(8) 0.5385(3) 0.057(4) Uiso 0.33 1 d PGU B 3
C11S C 1.1814(9) 0.3258(8) 0.5125(2) 0.048(3) Uiso 0.33 1 d PGU B 3
C12S C 1.1465(10) 0.2476(9) 0.5037(2) 0.057(4) Uiso 0.33 1 d PGU B 3
N2 N 1.0000 0.0000 0.5536(8) 0.157(17) Uiso 0.50 3 d SP . 4
O1 O 0.989(2) 0.072(2) 0.5446(6) 0.148(10) Uiso 0.25 1 d PU . 4
O1A O 0.929(2) 0.006(2) 0.5401(7) 0.155(11) Uiso 0.25 1 d PU C 4
O2 O 1.1437(10) 0.2812(11) 0.5574(3) 0.059(5) Uiso 0.33 1 d P D 5
O2S O 1.1692(7) 0.2907(7) 0.5013(2) 0.032(2) Uiso 0.33 1 d P E 5
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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'
Cl Cl 0.1484 0.1585 '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
P1 Pt1 P1 117.685(14) . 3_765
P1 Pt1 P1 117.685(14) . 2_645
P1 Pt1 P1 117.685(14) 3_765 2_645
P1 Pt1 Tl1 98.83(3) . .
P1 Pt1 Tl1 98.83(3) 3_765 .
P1 Pt1 Tl1 98.83(3) 2_645 .
Pt1 Tl1 Pt1 180.0 4_646 .
C6 P1 C12 105.17(19) . .
C6 P1 C1 101.84(19) . .
C12 P1 C1 98.8(2) . .
C6 P1 Pt1 108.62(16) . .
C12 P1 Pt1 121.30(14) . .
C1 P1 Pt1 118.79(14) . .
C1 N1 C5 117.2(4) . .
N1 C1 C2 123.5(4) . .
N1 C1 P1 111.2(3) . .
C2 C1 P1 125.3(3) . .
C1 C2 C3 118.5(4) . .
C4 C3 C2 119.0(4) . .
C3 C4 C5 118.5(4) . .
N1 C5 C4 123.4(4) . .
N1 C5 C5 114.0(3) . 5_556
C4 C5 C5 122.5(3) . 5_556
C7 C6 C11 117.8(4) . .
C7 C6 P1 124.8(4) . .
C11 C6 P1 117.3(3) . .
C6 C7 C8 120.6(5) . .
C9 C8 C7 120.9(5) . .
C8 C9 C10 119.3(5) . .
C11 C10 C9 119.6(5) . .
C10 C11 C6 121.7(4) . .
C13 C12 C17 118.4(4) . .
C13 C12 P1 119.5(3) . .
C17 C12 P1 122.1(3) . .
C12 C13 C14 121.1(4) . .
C15 C14 C13 118.8(4) . .
C16 C15 C14 121.2(4) . .
C15 C16 C17 119.6(4) . .
C16 C17 C12 120.7(4) . .
C2S C1S C6S 120.0 . .
C1S C2S C3S 120.0 . .
C4S C3S C2S 120.0 . .
C3S C4S C5S 120.0 . .
C6S C5S C4S 120.0 . .
C5S C6S C1S 120.0 . .
C8S C7S C12S 120.0 . .
C7S C8S C9S 120.0 . .
C10S C9S C8S 120.0 . .
C9S C10S C11S 120.0 . .
C12S C11S C10S 120.0 . .
C11S C12S C7S 120.0 . .
O1 N2 O1 111.7(18) 2_645 .
O1 N2 O1 111.7(18) 2_645 3_765
O1 N2 O1 111.7(18) . 3_765
O1 N2 O1A 65.5(19) 2_645 .
O1 N2 O1A 46.5(17) . .
O1 N2 O1A 136(4) 3_765 .
O1 N2 O1A 46.5(17) 2_645 2_645
O1 N2 O1A 136(4) . 2_645
O1 N2 O1A 65.5(19) 3_765 2_645
O1A N2 O1A 102(2) . 2_645
O1 N2 O1A 136(4) 2_645 3_765
O1 N2 O1A 65.5(19) . 3_765
O1 N2 O1A 46.5(17) 3_765 3_765
O1A N2 O1A 102(2) . 3_765
O1A N2 O1A 102(2) 2_645 3_765
O1A O1 N2 67(2) . .
O1A O1 O1A 112(3) . 3_765
N2 O1 O1A 57.6(17) . 3_765
O1 O1A N2 66(2) . .
O1 O1A O1 123(3) . 2_645
N2 O1A O1 56.9(15) . 2_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 P1 2.3129(11) .
Pt1 P1 2.3129(11) 3_765
Pt1 P1 2.3129(11) 2_645
Pt1 Tl1 2.7953(2) .
Tl1 Pt1 2.7953(2) 4_646
P1 C6 1.839(5) .
P1 C12 1.846(4) .
P1 C1 1.866(4) .
N1 C1 1.340(5) .
N1 C5 1.348(5) .
C1 C2 1.393(6) .
C2 C3 1.399(6) .
C3 C4 1.378(6) .
C4 C5 1.401(6) .
C5 C5 1.499(8) 5_556
C6 C7 1.389(6) .
C6 C11 1.405(6) .
C7 C8 1.392(6) .
C8 C9 1.377(8) .
C9 C10 1.396(8) .
C10 C11 1.378(6) .
C12 C13 1.396(6) .
C12 C17 1.409(6) .
C13 C14 1.413(6) .
C14 C15 1.389(7) .
C15 C16 1.384(7) .
C16 C17 1.398(6) .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C2S C3S 1.3900 .
C3S C4S 1.3900 .
C4S C5S 1.3900 .
C5S C6S 1.3900 .
C7S C8S 1.3900 .
C7S C12S 1.3900 .
C8S C9S 1.3900 .
C9S C10S 1.3900 .
C10S C11S 1.3900 .
C11S C12S 1.3900 .
N2 O1 1.58(3) 2_645
N2 O1 1.58(3) .
N2 O1 1.58(3) 3_765
N2 O1A 1.59(4) .
N2 O1A 1.59(4) 2_645
N2 O1A 1.59(4) 3_765
O1 O1A 1.25(4) .
O1 O1A 1.72(5) 3_765
O1A O1 1.72(5) 2_645
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_4
P1 Pt1 Tl1 Pt1 0.0(5) . 4_646
P1 Pt1 Tl1 Pt1 0(3) 3_765 4_646
P1 Pt1 Tl1 Pt1 0.0(17) 2_645 4_646
P1 Pt1 P1 C6 75.83(15) 3_765 .
P1 Pt1 P1 C6 -74.38(15) 2_645 .
Tl1 Pt1 P1 C6 -179.28(14) . .
P1 Pt1 P1 C12 -162.30(15) 3_765 .
P1 Pt1 P1 C12 47.50(17) 2_645 .
Tl1 Pt1 P1 C12 -57.40(16) . .
P1 Pt1 P1 C1 -39.79(17) 3_765 .
P1 Pt1 P1 C1 170.01(15) 2_645 .
Tl1 Pt1 P1 C1 65.11(16) . .
C5 N1 C1 C2 1.1(6) . .
C5 N1 C1 P1 178.9(3) . .
C6 P1 C1 N1 172.4(3) . .
C12 P1 C1 N1 64.8(3) . .
Pt1 P1 C1 N1 -68.4(3) . .
C6 P1 C1 C2 -9.9(4) . .
C12 P1 C1 C2 -117.5(4) . .
Pt1 P1 C1 C2 109.3(4) . .
N1 C1 C2 C3 -1.2(7) . .
P1 C1 C2 C3 -178.7(3) . .
C1 C2 C3 C4 0.3(7) . .
C2 C3 C4 C5 0.6(7) . .
C1 N1 C5 C4 -0.1(6) . .
C1 N1 C5 C5 -178.2(4) . 5_556
C3 C4 C5 N1 -0.7(7) . .
C3 C4 C5 C5 177.2(5) . 5_556
C12 P1 C6 C7 -6.1(5) . .
C1 P1 C6 C7 -108.7(4) . .
Pt1 P1 C6 C7 125.2(4) . .
C12 P1 C6 C11 177.3(4) . .
C1 P1 C6 C11 74.7(4) . .
Pt1 P1 C6 C11 -51.4(4) . .
C11 C6 C7 C8 -0.7(7) . .
P1 C6 C7 C8 -177.3(4) . .
C6 C7 C8 C9 -1.6(9) . .
C7 C8 C9 C10 3.5(9) . .
C8 C9 C10 C11 -3.1(9) . .
C9 C10 C11 C6 0.7(8) . .
C7 C6 C11 C10 1.2(7) . .
P1 C6 C11 C10 178.0(4) . .
C6 P1 C12 C13 123.4(4) . .
C1 P1 C12 C13 -131.7(3) . .
Pt1 P1 C12 C13 -0.1(4) . .
C6 P1 C12 C17 -58.1(4) . .
C1 P1 C12 C17 46.8(4) . .
Pt1 P1 C12 C17 178.4(3) . .
C17 C12 C13 C14 1.3(6) . .
P1 C12 C13 C14 179.9(3) . .
C12 C13 C14 C15 1.2(7) . .
C13 C14 C15 C16 -2.0(7) . .
C14 C15 C16 C17 0.3(7) . .
C15 C16 C17 C12 2.2(7) . .
C13 C12 C17 C16 -3.0(6) . .
P1 C12 C17 C16 178.4(4) . .
C6S C1S C2S C3S 0.0 . .
C1S C2S C3S C4S 0.0 . .
C2S C3S C4S C5S 0.0 . .
C3S C4S C5S C6S 0.0 . .
C4S C5S C6S C1S 0.0 . .
C2S C1S C6S C5S 0.0 . .
C12S C7S C8S C9S 0.0 . .
C7S C8S C9S C10S 0.0 . .
C8S C9S C10S C11S 0.0 . .
C9S C10S C11S C12S 0.0 . .
C10S C11S C12S C7S 0.0 . .
C8S C7S C12S C11S 0.0 . .
O1 N2 O1 O1A 7(3) 2_645 .
O1 N2 O1 O1A 133(3) 3_765 .
O1A N2 O1 O1A 56(3) 2_645 .
O1A N2 O1 O1A 138(4) 3_765 .
O1 N2 O1 O1A -132(4) 2_645 3_765
O1 N2 O1 O1A -6(3) 3_765 3_765
O1A N2 O1 O1A -138(4) . 3_765
O1A N2 O1 O1A -82(3) 2_645 3_765
O1A O1 O1A N2 37(3) 3_765 .
N2 O1 O1A O1 -7(3) . 2_645
O1A O1 O1A O1 30(5) 3_765 2_645
O1 N2 O1A O1 -173(3) 2_645 .
O1 N2 O1A O1 -76(2) 3_765 .
O1A N2 O1A O1 -143(3) 2_645 .
O1A N2 O1A O1 -38(3) 3_765 .
O1 N2 O1A O1 173(3) . 2_645
O1 N2 O1A O1 97(3) 3_765 2_645
O1A N2 O1A O1 30(2) 2_645 2_645
O1A N2 O1A O1 135(3) 3_765 2_645
