#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:15:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179319 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/16/4321649.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_4321649
loop_
_publ_author_name
'A. Chandrasekaran'
'Roberta O. Day'
'Robert R. Holmes'
_publ_section_title
;
 Synthesis and Structure of Cyclic Phosphate, Phosphoramidate,
 Phosphonates, and Phosphonium Salts. Phosphatrane Formation1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5683
_journal_page_last               5689
_journal_paper_doi               10.1021/ic000467a
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C35 H41 Cl2 I N O4 P'
_chemical_formula_weight         768.46
_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                96.27(2)
_cell_angle_beta                 94.06(2)
_cell_angle_gamma                106.00(2)
_cell_formula_units_Z            4
_cell_length_a                   14.174(4)
_cell_length_b                   14.377(4)
_cell_length_c                   19.005(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     3679.8(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_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  0.0933
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9010
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          1.50
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.155
_refine_diff_density_min         -2.509
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.576
_refine_ls_goodness_of_fit_obs   4.095
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         7795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.435
_refine_ls_restrained_S_obs      4.095
_refine_ls_R_factor_all          0.2103
_refine_ls_R_factor_obs          0.1558
_refine_ls_shift/esd_max         0.044
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4570
_refine_ls_wR_factor_obs         0.4294
_reflns_number_observed          5786
_reflns_number_total             8973
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000467a_3.cif
_cod_data_source_block           acp34
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321649
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
I1 I 0.15780(12) 0.03846(11) 0.86383(9) 0.0916(7) Uani 1 d . .
I2 I -0.0216(2) -0.3945(2) 1.00512(13) 0.1426(10) Uani 1 d . .
P1 P 0.2032(3) -0.0421(3) 1.1091(2) 0.0446(10) Uani 1 d . .
O1 O 0.2093(7) -0.1217(6) 1.1566(6) 0.045(3) Uani 1 d . .
O2 O 0.2025(7) 0.0554(7) 1.1539(5) 0.046(3) Uani 1 d . .
O3 O 0.2825(7) -0.0278(7) 1.0573(5) 0.045(3) Uani 1 d . .
N1 N 0.3875(10) 0.0305(8) 1.1936(6) 0.042(3) Uani 1 d . .
C1 C 0.2215(16) -0.1181(10) 1.2327(11) 0.059(5) Uani 1 d . .
C2 C 0.1265(17) -0.1591(12) 1.2610(13) 0.081(7) Uani 1 d . .
C3 C 0.1363(22) -0.1646(15) 1.3320(13) 0.078(6) Uani 1 d . .
C4 C 0.2213(26) -0.1322(13) 1.3707(12) 0.089(9) Uani 1 d . .
C5 C 0.3132(18) -0.0913(11) 1.3460(10) 0.077(7) Uani 1 d . .
C6 C 0.3049(16) -0.0872(10) 1.2691(8) 0.049(4) Uani 1 d . .
C7 C 0.3998(14) -0.0465(12) 1.2375(9) 0.057(5) Uani 1 d . .
C8 C 0.4635(12) 0.0491(10) 1.1448(9) 0.050(4) Uani 1 d . .
C9 C 0.4468(12) -0.0353(10) 1.0886(7) 0.041(4) Uani 1 d . .
C10 C 0.5228(12) -0.0804(12) 1.0749(9) 0.051(4) Uani 1 d . .
C11 C 0.5040(14) -0.1607(12) 1.0232(9) 0.056(5) Uani 1 d . .
C12 C 0.4151(14) -0.1940(12) 0.9845(9) 0.054(4) Uani 1 d . .
C13 C 0.3396(13) -0.1526(11) 0.9949(8) 0.048(4) Uani 1 d . .
C14 C 0.3594(11) -0.0757(10) 1.0474(7) 0.039(4) Uani 1 d . .
C15 C 0.3866(14) 0.1199(11) 1.2389(8) 0.056(4) Uani 1 d . .
C16 C 0.3449(14) 0.1856(11) 1.1953(9) 0.051(4) Uani 1 d . .
C17 C 0.4010(15) 0.2848(10) 1.2007(10) 0.067(6) Uani 1 d . .
C18 C 0.3588(18) 0.3439(11) 1.1581(11) 0.067(6) Uani 1 d . .
C19 C 0.2749(16) 0.3068(12) 1.1191(10) 0.059(5) Uani 1 d . .
C20 C 0.2226(13) 0.2099(12) 1.1135(9) 0.052(4) Uani 1 d . .
C21 C 0.2615(13) 0.1534(10) 1.1530(9) 0.048(4) Uani 1 d . .
C22 C 0.0296(15) -0.1951(14) 1.2169(13) 0.083(6) Uani 1 d . .
C23 C 0.2304(28) -0.1294(18) 1.4567(12) 0.130(12) Uani 1 d . .
C24 C 0.5884(16) -0.2076(17) 1.0126(11) 0.082(6) Uani 1 d . .
C25 C 0.2405(16) -0.1918(14) 0.9498(10) 0.071(5) Uani 1 d . .
C26 C 0.4268(20) 0.4529(12) 1.1663(13) 0.101(8) Uani 1 d . .
C27 C 0.1314(18) 0.1690(15) 1.0678(13) 0.086(7) Uani 1 d . .
C28 C 0.0862(14) -0.0852(13) 1.0568(12) 0.072(6) Uani 1 d . .
P2 P -0.0913(4) -0.5122(3) 0.7417(2) 0.0530(12) Uani 1 d . .
O1 O -0.1651(8) -0.6142(7) 0.7380(6) 0.052(3) Uani 1 d . .
O2 O -0.1370(9) -0.4305(7) 0.7661(5) 0.057(3) Uani 1 d . .
O3 O -0.0388(9) -0.4942(7) 0.6736(6) 0.058(3) Uani 1 d . .
N2 N -0.2402(10) -0.5256(9) 0.6318(7) 0.048(3) Uani 1 d . .
C1A C -0.2733(14) -0.6454(9) 0.7462(9) 0.050(4) Uani 1 d . .
C2A C -0.2883(15) -0.6636(10) 0.8178(10) 0.061(5) Uani 1 d . .
C3A C -0.3872(18) -0.7006(12) 0.8250(11) 0.064(5) Uani 1 d . .
C4A C -0.4565(22) -0.7141(14) 0.7733(15) 0.093(9) Uani 1 d . .
C5A C -0.4337(18) -0.6914(14) 0.7040(11) 0.078(6) Uani 1 d . .
C6A C -0.3348(13) -0.6557(10) 0.6936(8) 0.042(4) Uani 1 d . .
C7A C -0.3091(14) -0.6284(11) 0.6211(10) 0.065(5) Uani 1 d . .
C8A C -0.2965(15) -0.4558(13) 0.6543(11) 0.073(6) Uani 1 d . .
C9A C -0.2117(18) -0.3540(12) 0.6843(12) 0.075(7) Uani 1 d . .
C10A C -0.2257(19) -0.2723(15) 0.6509(12) 0.095(9) Uani 1 d . .
C11A C -0.1447(20) -0.1814(12) 0.6808(13) 0.077(7) Uani 1 d . .
C12A C -0.0721(20) -0.1771(13) 0.7302(12) 0.076(6) Uani 1 d . .
C13A C -0.0665(18) -0.2603(13) 0.7577(11) 0.083(8) Uani 1 d . .
C14A C -0.1387(17) -0.3469(13) 0.7336(9) 0.060(5) Uani 1 d . .
C15A C -0.1967(14) -0.5034(12) 0.5659(9) 0.059(5) Uani 1 d . .
C16A C -0.1192(14) -0.5606(11) 0.5552(9) 0.054(5) Uani 1 d . .
C17A C -0.1218(16) -0.6142(13) 0.4907(10) 0.073(6) Uani 1 d . .
C18A C -0.0443(19) -0.6641(12) 0.4831(12) 0.080(8) Uani 1 d . .
C19A C 0.0242(16) -0.6540(15) 0.5361(13) 0.069(5) Uani 1 d . .
C20A C 0.0257(14) -0.5999(12) 0.5985(9) 0.057(5) Uani 1 d . .
C21A C -0.0473(13) -0.5564(11) 0.6080(8) 0.049(4) Uani 1 d . .
C22A C -0.2118(17) -0.6503(14) 0.8804(11) 0.080(6) Uani 1 d . .
C23A C -0.5677(17) -0.7556(20) 0.7824(16) 0.111(9) Uani 1 d . .
C24A C -0.1529(22) -0.0898(16) 0.6441(17) 0.115(9) Uani 1 d . .
C25A C 0.0237(19) -0.2581(16) 0.8120(14) 0.097(7) Uani 1 d . .
C26A C -0.0521(25) -0.7307(19) 0.4077(13) 0.130(12) Uani 1 d . .
C27A C 0.1072(18) -0.5848(19) 0.6548(16) 0.105(9) Uani 1 d . .
C28A C 0.0067(19) -0.5053(16) 0.8099(11) 0.089(7) Uani 1 d . .
C11A C 0.6355(52) 0.5122(51) 0.3093(36) 0.276(29) Uiso 1 d . .
C11B C 0.6266(23) 0.5939(22) 0.4335(16) 0.099(8) Uiso 1 d . .
C11C C 0.5020(35) 0.3582(34) 0.4453(24) 0.089(13) Uiso 0.50 d P .
Cl1S Cl 0.6024(10) 0.5500(10) 0.4011(7) 0.167(4) Uiso 1 d . .
C11S C 0.5728(32) 0.5560(30) 0.4452(22) 0.065(10) Uiso 0.50 d P .
Cl2S Cl 0.5000 0.5000 0.5000 0.277(23) Uiso 0.50 d SP .
Cl3S Cl 0.9221(43) 0.8965(43) 0.4317(29) 0.362(24) Uiso 0.50 d P .
C12S C 0.8916(61) 0.9882(61) 0.3850(43) 0.242(32) Uiso 0.75 d P .
C13S C 0.8546(35) 0.9257(36) 0.3101(25) 0.140(15) Uiso 0.75 d P .
Cl4S Cl 0.8320(35) 0.8303(35) 0.3456(24) 0.313(20) Uiso 0.50 d P .
Cl5S Cl 0.4394(38) 0.1649(39) 0.4740(27) 0.342(22) Uiso 0.50 d P .
O1S O 0.7227(16) 0.0612(21) 0.2823(13) 0.340(25) Uiso 1 d . .
C1S C 0.7127(16) 0.2968(21) 0.2581(13) 0.143(11) Uiso 1 d R .
C2S C 0.6789(16) 0.3380(21) 0.3173(13) 0.252(25) Uiso 1 d R .
C3S C 0.6549(16) 0.2853(21) 0.3738(13) 0.390(49) Uiso 1 d R .
C4S C 0.6647(16) 0.1915(21) 0.3712(13) 0.382(47) Uiso 1 d R .
C5S C 0.6985(16) 0.1503(21) 0.3121(13) 0.600(94) Uiso 1 d R .
C6S C 0.7225(16) 0.2029(21) 0.2555(13) 0.247(25) Uiso 1 d R .
O2S O -0.1256(15) -0.3226(18) 1.1002(11) 0.407(33) Uiso 1 d . .
C21S C -0.2472(15) -0.3561(18) 1.1373(11) 0.377(47) Uiso 1 d R .
C22S C -0.2334(15) -0.4350(18) 1.1687(11) 0.196(18) Uiso 1 d R .
C23S C -0.2773(15) -0.5297(18) 1.1353(11) 0.192(17) Uiso 1 d R .
C24S C -0.3350(15) -0.5455(18) 1.0705(11) 0.355(43) Uiso 1 d R .
C25S C -0.3488(15) -0.4666(18) 1.0391(11) 0.140(11) Uiso 1 d R .
C26S C -0.3049(15) -0.3720(18) 1.0725(11) 0.383(47) Uiso 1 d 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'
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'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
O3 P1 O1 111.9(6) . . ?
O3 P1 O2 112.9(6) . . ?
O1 P1 O2 112.0(6) . . ?
O3 P1 C28 107.2(8) . . ?
O1 P1 C28 106.6(7) . . ?
O2 P1 C28 105.6(8) . . ?
C1 O1 P1 131.3(9) . . ?
C21 O2 P1 130.6(8) . . ?
C14 O3 P1 130.4(9) . . ?
C8 N1 C15 112.3(12) . . ?
C8 N1 C7 110.2(12) . . ?
C15 N1 C7 111.2(12) . . ?
C6 C1 O1 122.7(15) . . ?
C6 C1 C2 125.5(20) . . ?
O1 C1 C2 111.6(20) . . ?
C3 C2 C1 113.3(23) . . ?
C3 C2 C22 122.4(20) . . ?
C1 C2 C22 124.3(21) . . ?
C4 C3 C2 122.2(22) . . ?
C3 C4 C5 126.2(20) . . ?
C3 C4 C23 121.6(26) . . ?
C5 C4 C23 112.1(27) . . ?
C4 C5 C6 112.5(21) . . ?
C1 C6 C5 120.2(19) . . ?
C1 C6 C7 123.4(15) . . ?
C5 C6 C7 116.4(18) . . ?
N1 C7 C6 108.9(13) . . ?
N1 C8 C9 110.7(12) . . ?
C14 C9 C10 115.5(14) . . ?
C14 C9 C8 123.3(14) . . ?
C10 C9 C8 121.2(15) . . ?
C11 C10 C9 119.8(16) . . ?
C12 C11 C10 119.8(16) . . ?
C12 C11 C24 123.1(17) . . ?
C10 C11 C24 117.1(18) . . ?
C11 C12 C13 122.8(16) . . ?
C14 C13 C12 115.9(16) . . ?
C14 C13 C25 122.8(15) . . ?
C12 C13 C25 121.3(15) . . ?
C13 C14 C9 126.1(15) . . ?
C13 C14 O3 117.0(14) . . ?
C9 C14 O3 116.7(12) . . ?
N1 C15 C16 110.4(13) . . ?
C21 C16 C17 119.9(17) . . ?
C21 C16 C15 123.0(15) . . ?
C17 C16 C15 117.1(18) . . ?
C16 C17 C18 115.0(20) . . ?
C19 C18 C17 121.1(16) . . ?
C19 C18 C26 127.2(20) . . ?
C17 C18 C26 111.7(22) . . ?
C18 C19 C20 123.0(17) . . ?
C21 C20 C19 116.6(18) . . ?
C21 C20 C27 121.0(16) . . ?
C19 C20 C27 122.3(17) . . ?
C16 C21 C20 124.3(15) . . ?
C16 C21 O2 118.2(15) . . ?
C20 C21 O2 117.1(17) . . ?
O2 P2 O1 112.1(7) . . ?
O2 P2 O3 112.3(6) . . ?
O1 P2 O3 114.5(6) . . ?
O2 P2 C28A 106.2(9) . . ?
O1 P2 C28A 106.5(8) . . ?
O3 P2 C28A 104.5(10) . . ?
C1A O1 P2 131.4(9) . . ?
C14A O2 P2 128.6(10) . . ?
C21A O3 P2 130.9(9) . . ?
C15A N2 C8A 110.7(13) . . ?
C15A N2 C7A 110.0(13) . . ?
C8A N2 C7A 109.1(14) . . ?
C6A C1A C2A 129.9(17) . . ?
C6A C1A O1 119.9(14) . . ?
C2A C1A O1 110.1(16) . . ?
C3A C2A C1A 111.1(18) . . ?
C3A C2A C22A 120.3(17) . . ?
C1A C2A C22A 128.5(18) . . ?
C4A C3A C2A 123.3(20) . . ?
C3A C4A C5A 121.1(23) . . ?
C3A C4A C23A 122.7(22) . . ?
C5A C4A C23A 116.2(27) . . ?
C6A C5A C4A 117.8(22) . . ?
C1A C6A C5A 116.7(16) . . ?
C1A C6A C7A 124.6(16) . . ?
C5A C6A C7A 118.7(17) . . ?
N2 C7A C6A 107.9(13) . . ?
N2 C8A C9A 104.5(14) . . ?
C14A C9A C10A 123.8(22) . . ?
C14A C9A C8A 123.8(16) . . ?
C10A C9A C8A 112.4(22) . . ?
C9A C10A C11A 109.4(23) . . ?
C12A C11A C10A 125.1(17) . . ?
C12A C11A C24A 122.7(22) . . ?
C10A C11A C24A 112.1(24) . . ?
C11A C12A C13A 120.0(21) . . ?
C12A C13A C14A 118.6(25) . . ?
C12A C13A C25A 120.5(21) . . ?
C14A C13A C25A 120.8(19) . . ?
C9A C14A C13A 123.1(19) . . ?
C9A C14A O2 118.5(17) . . ?
C13A C14A O2 118.3(19) . . ?
N2 C15A C16A 108.3(13) . . ?
C21A C16A C17A 119.3(18) . . ?
C21A C16A C15A 121.5(14) . . ?
C17A C16A C15A 119.2(19) . . ?
C16A C17A C18A 116.7(20) . . ?
C19A C18A C17A 120.2(17) . . ?
C19A C18A C26A 124.3(24) . . ?
C17A C18A C26A 115.5(25) . . ?
C18A C19A C20A 121.9(20) . . ?
C19A C20A C21A 119.0(19) . . ?
C19A C20A C27A 120.3(20) . . ?
C21A C20A C27A 120.6(18) . . ?
C20A C21A C16A 122.8(15) . . ?
C20A C21A O3 116.8(16) . . ?
C16A C21A O3 119.8(15) . . ?
Cl1S C11B C11S 70.4(37) . . ?
C11B Cl1S C11S 57.4(27) . . ?
C11B Cl1S C11A 135.8(37) . . ?
C11S Cl1S C11A 166.8(38) . . ?
C11B C11S Cl1S 52.3(32) . . ?
C11B C11S Cl2S 155.3(49) . . ?
Cl1S C11S Cl2S 146.6(41) . . ?
C11S Cl2S C11S 180.000(8) 2_666 . ?
C11S Cl2S C11C 90.3(19) 2_666 2_666 ?
C11S Cl2S C11C 89.7(19) . 2_666 ?
C11S Cl2S C11C 89.7(19) 2_666 . ?
C11S Cl2S C11C 90.3(19) . . ?
C11C Cl2S C11C 180.000(6) 2_666 . ?
C12S Cl3S Cl4S 71.7(35) . . ?
C13S C12S Cl3S 98.8(52) . . ?
C13S C12S Cl4S 44.7(29) . . ?
Cl3S C12S Cl4S 57.9(32) . . ?
Cl4S C13S C12S 90.2(42) . . ?
C13S Cl4S Cl3S 92.0(33) . . ?
C13S Cl4S C12S 45.1(28) . . ?
Cl3S Cl4S C12S 50.4(26) . . ?
C2S C1S C6S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S O1S 142.7 . . ?
C6S C5S O1S 97.3 . . ?
C5S C6S C1S 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S O2S 96.6 . . ?
C26S C21S O2S 96.1 . . ?
C23S C22S C21S 120.0 . . ?
C22S C23S C24S 120.0 . . ?
C25S C24S C23S 120.0 . . ?
C24S C25S C26S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
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
P1 O3 1.532(11) . ?
P1 O1 1.548(10) . ?
P1 O2 1.562(10) . ?
P1 C28 1.79(2) . ?
O1 C1 1.44(2) . ?
O2 C21 1.43(2) . ?
O3 C14 1.45(2) . ?
N1 C8 1.46(2) . ?
N1 C15 1.47(2) . ?
N1 C7 1.50(2) . ?
C1 C6 1.27(2) . ?
C1 C2 1.48(3) . ?
C2 C3 1.36(3) . ?
C2 C22 1.49(3) . ?
C3 C4 1.30(3) . ?
C4 C5 1.41(3) . ?
C4 C23 1.63(3) . ?
C5 C6 1.47(2) . ?
C6 C7 1.51(3) . ?
C8 C9 1.48(2) . ?
C9 C14 1.36(2) . ?
C9 C10 1.43(2) . ?
C10 C11 1.38(2) . ?
C11 C12 1.35(2) . ?
C11 C24 1.54(2) . ?
C12 C13 1.38(2) . ?
C13 C14 1.36(2) . ?
C13 C25 1.52(3) . ?
C15 C16 1.53(2) . ?
C16 C21 1.32(2) . ?
C16 C17 1.42(2) . ?
C17 C18 1.45(3) . ?
C18 C19 1.30(3) . ?
C18 C26 1.58(3) . ?
C19 C20 1.37(3) . ?
C20 C21 1.36(2) . ?
C20 C27 1.44(3) . ?
P2 O2 1.534(11) . ?
P2 O1 1.539(11) . ?
P2 O3 1.549(12) . ?
P2 C28A 1.81(2) . ?
O1 C1A 1.50(2) . ?
O2 C14A 1.42(2) . ?
O3 C21A 1.43(2) . ?
N2 C15A 1.46(2) . ?
N2 C8A 1.49(2) . ?
N2 C7A 1.51(2) . ?
C1A C6A 1.25(2) . ?
C1A C2A 1.43(2) . ?
C2A C3A 1.38(3) . ?
C2A C22A 1.51(3) . ?
C3A C4A 1.30(3) . ?
C4A C5A 1.43(3) . ?
C4A C23A 1.55(3) . ?
C5A C6A 1.39(3) . ?
C6A C7A 1.51(2) . ?
C8A C9A 1.63(3) . ?
C9A C14A 1.32(3) . ?
C9A C10A 1.45(3) . ?
C10A C11A 1.51(3) . ?
C11A C12A 1.33(3) . ?
C11A C24A 1.58(3) . ?
C12A C13A 1.38(3) . ?
C13A C14A 1.38(3) . ?
C13A C25A 1.58(4) . ?
C15A C16A 1.55(3) . ?
C16A C21A 1.36(2) . ?
C16A C17A 1.37(2) . ?
C17A C18A 1.48(3) . ?
C18A C19A 1.32(3) . ?
C18A C26A 1.61(3) . ?
C19A C20A 1.34(3) . ?
C20A C21A 1.36(3) . ?
C20A C27A 1.47(3) . ?
C11A Cl1S 1.90(7) . ?
C11B Cl1S 0.81(3) . ?
C11B C11S 0.87(4) . ?
C11C Cl2S 2.19(5) . ?
Cl1S C11S 0.97(4) . ?
C11S Cl2S 1.64(4) . ?
Cl2S C11S 1.64(4) 2_666 ?
Cl2S C11C 2.19(5) 2_666 ?
Cl3S C12S 1.80(9) . ?
Cl3S Cl4S 1.98(6) . ?
C12S C13S 1.57(8) . ?
C12S Cl4S 2.22(9) . ?
C13S Cl4S 1.56(6) . ?
O1S C5S 1.48 . ?
C1S C2S 1.39 . ?
C1S C6S 1.39 . ?
C2S C3S 1.39 . ?
C3S C4S 1.39 . ?
C4S C5S 1.39 . ?
C5S C6S 1.39 . ?
O2S C21S 1.87 . ?
C21S C22S 1.39 . ?
C21S C26S 1.39 . ?
C22S C23S 1.39 . ?
C23S C24S 1.39 . ?
C24S C25S 1.39 . ?
C25S C26S 1.39 . ?
