#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:18:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179321 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/18/4321862.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_4321862
loop_
_publ_author_name
'Lyall R. Hanton'
'Kitty Lee'
_publ_section_title
;
 C-S Bond Cleavage by Chloride in a Thioether N2S2 Complex of Platinum
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1634
_journal_page_last               1637
_journal_paper_doi               10.1021/ic980781t
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C33 H38 Cl F12 N5 O P2 Pt2 S3'
_chemical_formula_weight         1332.43
_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-97
_cell_angle_alpha                96.2090(10)
_cell_angle_beta                 110.6240(10)
_cell_angle_gamma                90.3820(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3838(2)
_cell_length_b                   12.6850(3)
_cell_length_c                   15.7144(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      1.39
_cell_volume                     2108.88(8)
_computing_cell_refinement       'SAINT (Siemens 1995)'
_computing_data_collection       'SMART (Siemens 1995)'
_computing_data_reduction        'SAINT (Siemens 1995)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      148(2)
_diffrn_measured_fraction_theta_full 0.776
_diffrn_measured_fraction_theta_max 0.776
_diffrn_measurement_device_type  'Siemans SMART CCD'
_diffrn_measurement_method       'Exposures over 0.3° φ or ω rotation'
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13725
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    7.003
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.669
_refine_diff_density_min         -2.084
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         9997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0247P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                8347
_reflns_number_total             9997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980781t.cif
_cod_data_source_block           IC980781T
_cod_original_cell_volume        2108.88(7)
_cod_database_code               4321862
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_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 0.264203(12) 0.144099(11) 0.244260(10) 0.01639(4) Uani 1 1 d . . .
Pt2 Pt 0.462689(12) 0.146273(11) 0.504947(9) 0.01625(4) Uani 1 1 d . . .
Cl1 Cl 0.28287(8) 0.05496(8) 0.50328(7) 0.02223(19) Uani 1 1 d . . .
P1 P -0.08531(10) -0.10579(9) 0.22912(8) 0.0282(2) Uani 1 1 d . . .
F11 F -0.1581(3) -0.0601(3) 0.2938(2) 0.0527(8) Uani 1 1 d . . .
F12 F 0.0323(3) -0.0265(2) 0.2867(2) 0.0565(9) Uani 1 1 d . . .
F13 F -0.0292(3) -0.1942(2) 0.2960(2) 0.0479(8) Uani 1 1 d . . .
F14 F -0.2044(3) -0.1835(2) 0.1717(2) 0.0540(8) Uani 1 1 d . . .
F15 F -0.1437(3) -0.0174(2) 0.1619(2) 0.0529(8) Uani 1 1 d . . .
F16 F -0.0125(4) -0.1521(3) 0.1653(3) 0.0745(11) Uani 1 1 d . . .
P2 P 1.0000 0.5000 0.5000 0.0307(4) Uani 1 2 d S . .
F21 F 0.8694(3) 0.5550(3) 0.4720(3) 0.0656(10) Uani 1 1 d . . .
F22 F 0.9521(3) 0.4256(3) 0.4048(2) 0.0612(9) Uani 1 1 d . . .
F23 F 1.0550(3) 0.5849(3) 0.4538(2) 0.0555(8) Uani 1 1 d . . .
P3 P 0.5000 0.5000 1.0000 0.0429(5) Uani 1 2 d S . .
F31 F 0.4772(4) 0.3752(2) 0.9733(3) 0.0703(11) Uani 1 1 d . . .
F32 F 0.4382(4) 0.5178(3) 0.8953(2) 0.0746(11) Uani 1 1 d . . .
F33 F 0.3671(4) 0.5076(3) 1.0121(3) 0.0694(11) Uani 1 1 d . . .
S1 S 0.65289(9) 0.21300(8) 0.51632(7) 0.02169(19) Uani 1 1 d . . .
S2 S 0.16146(9) 0.23526(8) 0.32647(7) 0.0227(2) Uani 1 1 d . . .
S3 S 0.40629(8) 0.06418(7) 0.35879(6) 0.01697(18) Uani 1 1 d . . .
C101 C 0.0475(5) -0.1476(5) 0.5316(4) 0.0475(13) Uani 1 1 d . . .
H10A H -0.0211 -0.1186 0.5470 0.071 Uiso 1 1 calc R . .
H10B H 0.0171 -0.2077 0.4858 0.071 Uiso 1 1 calc R . .
H10C H 0.0846 -0.0946 0.5084 0.071 Uiso 1 1 calc R . .
C102 C 0.1411(5) -0.1808(4) 0.6128(4) 0.0404(12) Uani 1 1 d . . .
N101 N 0.2157(4) -0.2080(4) 0.6778(3) 0.0484(11) Uani 1 1 d . . .
C201 C 0.1379(5) 0.4356(5) 0.7771(4) 0.0500(14) Uani 1 1 d . . .
H20A H 0.1779 0.5051 0.7987 0.075 Uiso 1 1 calc R . .
H20B H 0.1230 0.4200 0.7129 0.075 Uiso 1 1 calc R . .
H20C H 0.1914 0.3840 0.8099 0.075 Uiso 1 1 calc R . .
C202 C 0.0191(5) 0.4320(4) 0.7919(4) 0.0399(12) Uani 1 1 d . . .
N201 N -0.0729(5) 0.4315(4) 0.8049(4) 0.0599(14) Uani 1 1 d . . .
O111 O -0.3163(5) 0.2640(4) 0.1360(3) 0.0786(14) Uani 1 1 d . . .
N1 N 0.5194(3) 0.2147(2) 0.6411(2) 0.0186(6) Uani 1 1 d . . .
N2 N 0.1451(3) 0.2247(3) 0.1398(2) 0.0225(7) Uani 1 1 d . . .
N3 N 0.3493(3) 0.0447(3) 0.1703(2) 0.0194(7) Uani 1 1 d . . .
C1 C 0.3069(4) 0.2700(4) 0.6339(3) 0.0297(9) Uani 1 1 d . . .
H1A H 0.2858 0.3389 0.6544 0.045 Uiso 1 1 calc R . .
H1B H 0.2553 0.2165 0.6445 0.045 Uiso 1 1 calc R . .
H1C H 0.2929 0.2653 0.5697 0.045 Uiso 1 1 calc R . .
C2 C 0.4419(4) 0.2533(3) 0.6856(3) 0.0241(8) Uani 1 1 d . . .
C3 C 0.4908(4) 0.2841(4) 0.7796(3) 0.0321(10) Uani 1 1 d . . .
H3 H 0.4375 0.3084 0.8100 0.039 Uiso 1 1 calc R . .
C4 C 0.6179(4) 0.2788(4) 0.8286(3) 0.0358(11) Uani 1 1 d . . .
H4 H 0.6497 0.2965 0.8918 0.043 Uiso 1 1 calc R . .
C5 C 0.6966(4) 0.2470(4) 0.7819(3) 0.0325(10) Uani 1 1 d . . .
H5 H 0.7827 0.2457 0.8129 0.039 Uiso 1 1 calc R . .
C6 C 0.6461(4) 0.2174(3) 0.6893(3) 0.0239(8) Uani 1 1 d . . .
C7 C 0.7302(4) 0.1905(3) 0.6350(3) 0.0253(9) Uani 1 1 d . . .
H7A H 0.7513 0.1166 0.6379 0.030 Uiso 1 1 calc R . .
H7B H 0.8077 0.2340 0.6615 0.030 Uiso 1 1 calc R . .
C8 C 0.6475(4) 0.3591(3) 0.5282(3) 0.0281(9) Uani 1 1 d . . .
H8A H 0.6224 0.3839 0.5795 0.034 Uiso 1 1 calc R . .
H8B H 0.7296 0.3914 0.5385 0.034 Uiso 1 1 calc R . .
C9 C 0.5530(4) 0.3881(3) 0.4403(3) 0.0264(9) Uani 1 1 d . . .
C10 C 0.5884(4) 0.4199(3) 0.3702(3) 0.0339(10) Uani 1 1 d . . .
H10 H 0.6730 0.4258 0.3777 0.041 Uiso 1 1 calc R . .
C11 C 0.4979(5) 0.4428(4) 0.2895(3) 0.0364(11) Uani 1 1 d . . .
H11 H 0.5224 0.4655 0.2437 0.044 Uiso 1 1 calc R . .
C12 C 0.3713(5) 0.4321(3) 0.2763(3) 0.0319(10) Uani 1 1 d . . .
H12 H 0.3112 0.4468 0.2215 0.038 Uiso 1 1 calc R . .
C13 C 0.3339(4) 0.3992(3) 0.3453(3) 0.0252(9) Uani 1 1 d . . .
C14 C 0.4251(4) 0.3805(3) 0.4273(3) 0.0246(8) Uani 1 1 d . . .
H14 H 0.4007 0.3625 0.4747 0.030 Uiso 1 1 calc R . .
C15 C 0.1976(4) 0.3793(3) 0.3302(3) 0.0293(9) Uani 1 1 d . . .
H15A H 0.1463 0.4040 0.2730 0.035 Uiso 1 1 calc R . .
H15B H 0.1775 0.4188 0.3793 0.035 Uiso 1 1 calc R . .
C16 C 0.0118(4) 0.2202(4) 0.2313(3) 0.0287(9) Uani 1 1 d . . .
H16A H -0.0213 0.1474 0.2211 0.034 Uiso 1 1 calc R . .
H16B H -0.0483 0.2661 0.2454 0.034 Uiso 1 1 calc R . .
C17 C 0.0314(4) 0.2489(3) 0.1472(3) 0.0240(8) Uani 1 1 d . . .
C18 C -0.0560(4) 0.3030(3) 0.0845(3) 0.0324(10) Uani 1 1 d . . .
H18 H -0.1334 0.3165 0.0899 0.039 Uiso 1 1 calc R . .
C19 C -0.0261(5) 0.3373(4) 0.0124(3) 0.0407(12) Uani 1 1 d . . .
H19 H -0.0837 0.3729 -0.0317 0.049 Uiso 1 1 calc R . .
C20 C 0.0894(5) 0.3170(4) 0.0086(3) 0.0378(11) Uani 1 1 d . . .
H20 H 0.1107 0.3407 -0.0383 0.045 Uiso 1 1 calc R . .
C21 C 0.1762(4) 0.2624(3) 0.0723(3) 0.0268(9) Uani 1 1 d . . .
C22 C 0.3041(4) 0.2468(4) 0.0674(3) 0.0345(10) Uani 1 1 d . . .
H22A H 0.3289 0.3064 0.0439 0.052 Uiso 1 1 calc R . .
H22B H 0.3019 0.1831 0.0277 0.052 Uiso 1 1 calc R . .
H22C H 0.3633 0.2407 0.1276 0.052 Uiso 1 1 calc R . .
C23 C 0.1494(4) -0.0128(4) 0.0464(3) 0.0300(9) Uani 1 1 d . . .
H23A H 0.1152 -0.0035 0.0944 0.045 Uiso 1 1 calc R . .
H23B H 0.1182 -0.0796 0.0097 0.045 Uiso 1 1 calc R . .
H23C H 0.1246 0.0438 0.0087 0.045 Uiso 1 1 calc R . .
C24 C 0.2899(4) -0.0114(3) 0.0875(3) 0.0243(8) Uani 1 1 d . . .
C25 C 0.3598(4) -0.0693(4) 0.0423(3) 0.0311(10) Uani 1 1 d . . .
H25 H 0.3193 -0.1061 -0.0155 0.037 Uiso 1 1 calc R . .
C26 C 0.4885(4) -0.0716(4) 0.0835(3) 0.0343(10) Uani 1 1 d . . .
H26 H 0.5353 -0.1075 0.0527 0.041 Uiso 1 1 calc R . .
C27 C 0.5475(4) -0.0205(4) 0.1709(3) 0.0303(10) Uani 1 1 d . . .
H27 H 0.6337 -0.0238 0.2004 0.036 Uiso 1 1 calc R . .
C28 C 0.4755(3) 0.0361(3) 0.2136(3) 0.0218(8) Uani 1 1 d . . .
C29 C 0.5292(3) 0.0871(3) 0.3108(3) 0.0230(8) Uani 1 1 d . . .
H29A H 0.5469 0.1625 0.3132 0.028 Uiso 1 1 calc R . .
H29B H 0.6062 0.0546 0.3443 0.028 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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'
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
N3 Pt1 N2 100.57(13) . . y
N3 Pt1 S2 173.63(9) . . y
N2 Pt1 S2 81.89(10) . . y
N3 Pt1 S3 78.70(9) . . y
N2 Pt1 S3 175.79(9) . . y
S2 Pt1 S3 99.28(3) . . y
N1 Pt2 S1 82.51(9) . . y
N1 Pt2 S3 177.09(9) . . y
S1 Pt2 S3 97.14(3) . . y
N1 Pt2 Cl1 96.45(9) . . y
S1 Pt2 Cl1 171.11(3) . . y
S3 Pt2 Cl1 83.44(3) . . y
F16 P1 F11 179.5(2) . . ?
F16 P1 F14 90.4(2) . . ?
F11 P1 F14 89.54(19) . . ?
F16 P1 F12 90.3(2) . . ?
F11 P1 F12 89.73(19) . . ?
F14 P1 F12 179.05(19) . . ?
F16 P1 F13 89.8(2) . . ?
F11 P1 F13 89.67(17) . . ?
F14 P1 F13 90.15(16) . . ?
F12 P1 F13 90.45(16) . . ?
F16 P1 F15 90.7(2) . . ?
F11 P1 F15 89.80(18) . . ?
F14 P1 F15 89.22(17) . . ?
F12 P1 F15 90.18(17) . . ?
F13 P1 F15 179.18(17) . . ?
F21 P2 F21 180.000(1) . 2_766 ?
F21 P2 F22 90.07(19) . 2_766 ?
F21 P2 F22 89.93(19) 2_766 2_766 ?
F21 P2 F22 89.93(19) . . ?
F21 P2 F22 90.07(19) 2_766 . ?
F22 P2 F22 180.000(1) 2_766 . ?
F21 P2 F23 89.31(18) . 2_766 ?
F21 P2 F23 90.69(18) 2_766 2_766 ?
F22 P2 F23 89.38(17) 2_766 2_766 ?
F22 P2 F23 90.62(17) . 2_766 ?
F21 P2 F23 90.69(18) . . ?
F21 P2 F23 89.31(18) 2_766 . ?
F22 P2 F23 90.62(17) 2_766 . ?
F22 P2 F23 89.38(17) . . ?
F23 P2 F23 180.00(16) 2_766 . ?
F32 P3 F32 180.000(1) 2_667 . ?
F32 P3 F31 90.4(2) 2_667 2_667 ?
F32 P3 F31 89.6(2) . 2_667 ?
F32 P3 F31 89.6(2) 2_667 . ?
F32 P3 F31 90.4(2) . . ?
F31 P3 F31 180.000(1) 2_667 . ?
F32 P3 F33 89.1(2) 2_667 . ?
F32 P3 F33 90.9(2) . . ?
F31 P3 F33 89.41(19) 2_667 . ?
F31 P3 F33 90.59(19) . . ?
F32 P3 F33 90.9(2) 2_667 2_667 ?
F32 P3 F33 89.1(2) . 2_667 ?
F31 P3 F33 90.59(19) 2_667 2_667 ?
F31 P3 F33 89.41(19) . 2_667 ?
F33 P3 F33 180.000(2) . 2_667 ?
C7 S1 C8 100.9(2) . . ?
C7 S1 Pt2 94.95(13) . . y
C8 S1 Pt2 107.46(14) . . y
C16 S2 C15 99.7(2) . . ?
C16 S2 Pt1 93.13(14) . . y
C15 S2 Pt1 107.85(14) . . y
C29 S3 Pt2 110.76(13) . . y
C29 S3 Pt1 90.29(13) . . y
Pt2 S3 Pt1 117.86(4) . . y
N101 C102 C101 179.6(6) . . ?
N201 C202 C201 178.3(7) . . ?
C2 N1 C6 118.4(3) . . ?
C2 N1 Pt2 126.0(3) . . ?
C6 N1 Pt2 115.5(3) . . ?
C21 N2 C17 118.8(3) . . ?
C21 N2 Pt1 125.4(3) . . ?
C17 N2 Pt1 115.5(3) . . ?
C24 N3 C28 119.6(3) . . ?
C24 N3 Pt1 125.8(3) . . ?
C28 N3 Pt1 114.5(3) . . ?
N1 C2 C3 119.8(4) . . ?
N1 C2 C1 121.0(4) . . ?
C3 C2 C1 119.1(4) . . ?
C4 C3 C2 120.8(4) . . ?
C5 C4 C3 118.8(4) . . ?
C6 C5 C4 119.2(4) . . ?
N1 C6 C5 122.5(4) . . ?
N1 C6 C7 116.9(3) . . ?
C5 C6 C7 120.5(4) . . ?
C6 C7 S1 110.7(3) . . ?
C9 C8 S1 107.0(3) . . ?
C10 C9 C14 118.7(4) . . ?
C10 C9 C8 122.2(4) . . ?
C14 C9 C8 119.1(4) . . ?
C11 C10 C9 120.2(4) . . ?
C10 C11 C12 120.7(4) . . ?
C11 C12 C13 120.0(4) . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 C15 120.0(4) . . ?
C12 C13 C15 121.0(4) . . ?
C13 C14 C9 121.4(4) . . ?
C13 C15 S2 110.5(3) . . ?
C17 C16 S2 109.0(3) . . ?
N2 C17 C18 122.3(4) . . ?
N2 C17 C16 116.0(3) . . ?
C18 C17 C16 121.6(4) . . ?
C17 C18 C19 118.7(4) . . ?
C20 C19 C18 118.3(4) . . ?
C19 C20 C21 122.2(5) . . ?
N2 C21 C20 119.6(4) . . ?
N2 C21 C22 120.4(4) . . ?
C20 C21 C22 119.9(4) . . ?
N3 C24 C25 120.0(4) . . ?
N3 C24 C23 119.1(4) . . ?
C25 C24 C23 120.9(4) . . ?
C26 C25 C24 120.0(4) . . ?
C25 C26 C27 119.8(4) . . ?
C26 C27 C28 118.7(4) . . ?
N3 C28 C27 121.6(4) . . ?
N3 C28 C29 115.7(3) . . ?
C27 C28 C29 122.6(4) . . ?
C28 C29 S3 104.7(3) . . ?
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
Pt1 N3 2.090(3) . y
Pt1 N2 2.095(3) . y
Pt1 S2 2.2658(10) . y
Pt1 S3 2.2910(9) . y
Pt2 N1 2.089(3) . y
Pt2 S1 2.2598(9) . y
Pt2 S3 2.2818(9) . y
Pt2 Cl1 2.3360(9) . y
P1 F16 1.582(3) . ?
P1 F11 1.590(3) . ?
P1 F14 1.597(3) . ?
P1 F12 1.599(3) . ?
P1 F13 1.601(3) . ?
P1 F15 1.608(3) . ?
P2 F21 1.584(3) . ?
P2 F21 1.584(3) 2_766 ?
P2 F22 1.593(3) 2_766 ?
P2 F22 1.593(3) . ?
P2 F23 1.601(3) 2_766 ?
P2 F23 1.601(3) . ?
P3 F32 1.587(3) 2_667 ?
P3 F32 1.587(3) . ?
P3 F31 1.589(3) 2_667 ?
P3 F31 1.589(3) . ?
P3 F33 1.593(3) . ?
P3 F33 1.593(3) 2_667 ?
S1 C7 1.815(4) . y
S1 C8 1.846(4) . y
S2 C16 1.821(4) . y
S2 C15 1.861(4) . y
S3 C29 1.843(4) . y
C101 C102 1.450(8) . ?
C102 N101 1.163(7) . ?
C201 C202 1.452(8) . ?
C202 N201 1.136(7) . ?
N1 C2 1.369(5) . ?
N1 C6 1.370(5) . ?
N2 C21 1.361(5) . ?
N2 C17 1.373(5) . ?
N3 C24 1.353(5) . ?
N3 C28 1.368(5) . ?
C1 C2 1.493(6) . ?
C2 C3 1.393(6) . ?
C3 C4 1.385(6) . ?
C4 C5 1.381(6) . ?
C5 C6 1.372(6) . ?
C6 C7 1.509(6) . ?
C8 C9 1.507(6) . ?
C9 C10 1.395(6) . ?
C9 C14 1.398(6) . ?
C10 C11 1.384(7) . ?
C11 C12 1.386(7) . ?
C12 C13 1.397(6) . ?
C13 C14 1.386(6) . ?
C13 C15 1.500(6) . ?
C16 C17 1.498(6) . ?
C17 C18 1.377(6) . ?
C18 C19 1.402(7) . ?
C19 C20 1.362(7) . ?
C20 C21 1.387(6) . ?
C21 C22 1.498(6) . ?
C23 C24 1.499(6) . ?
C24 C25 1.404(6) . ?
C25 C26 1.379(6) . ?
C26 C27 1.381(6) . ?
C27 C28 1.388(5) . ?
C28 C29 1.500(5) . ?
