#------------------------------------------------------------------------------
#$Date: 2018-09-07 12:25:24 +0300 (Fri, 07 Sep 2018) $
#$Revision: 210521 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/40/7104061.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_7104061
loop_
_publ_author_name
'Coleman, Anthony W.'
'Silva, Eric Da'
'Nouar, Farid'
'Nierlich, Martine'
'Navaza, Alda'
_publ_section_title
;
 The structure of a self-assembled calixarene aqua-channel system
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   7
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              826
_journal_page_last               827
_journal_paper_doi               10.1039/b301460f
_journal_year                    2003
_chemical_formula_moiety
'C28 H24 O10 P2,C3 H12 N2, C2 H5, O3.33 H6.66'
_chemical_formula_sum            'C198 H290 N12 O86 P12'
_chemical_formula_weight         764.68
_space_group_IT_number           148
_symmetry_cell_setting           R
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.039(17)
_cell_angle_beta                 106.039(17)
_cell_angle_gamma                106.039(17)
_cell_formula_units_Z            6
_cell_length_a                   19.175(2)
_cell_length_b                   19.175(2)
_cell_length_c                   19.175(2)
_cell_measurement_temperature    123(2)
_cell_volume                     6019.1(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.1330
_diffrn_reflns_av_sigmaI/netI    0.1392
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18887
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.101
_refine_diff_density_min         -0.056
_refine_diff_density_rms         0.011
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         6671
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1897
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1437P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2654
_reflns_number_gt                3073
_reflns_number_total             6671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301460f.txt
_cod_data_source_block           fin_1
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C198 H290.N12 O86 P12'
_cod_database_code               7104061
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
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
O1 O 0.1731(2) 0.9698(2) 0.4051(2) 0.070(2) Uani 1 1 d . . .
O2 O 0.3356(2) 0.9188(2) 0.2707(2) 0.066(2) Uani 1 1 d . . .
O3 O 0.30402(15) 1.03730(15) 0.36791(15) 0.067(2) Uani 1 1 d . . .
H3 H 0.2645 1.0321 0.3781 0.101 Uiso 1 1 calc R . .
O4 O 0.25226(15) 0.86909(15) 0.36258(15) 0.065(2) Uani 1 1 d R . .
H4 H 0.2883 0.8864 0.3492 0.098 Uiso 1 1 calc R . .
P1 P 0.08007(9) 0.95683(10) 0.37553(10) 0.0737(18) Uani 1 1 d . . .
O11 O 0.0370(3) 0.9019(3) 0.4076(3) 0.069(2) Uani 0.70 1 d P . .
O21 O 0.0774(3) 1.0372(4) 0.4111(5) 0.087(3) Uani 0.70 1 d PG . .
H21 H 0.0986 1.0790 0.4080 0.131 Uiso 0.70 1 d PG . .
O31 O 0.0525(4) 0.9245(5) 0.2900(3) 0.092(3) Uani 0.70 1 d P . .
O11' O 0.0755(9) 0.9990(10) 0.3180(9) 0.089(5) Uiso 0.30 1 d P . .
O21' O 0.0608(8) 0.9785(9) 0.4384(8) 0.078(4) Uiso 0.30 1 d P . .
O31' O 0.0501(10) 0.8680(10) 0.3196(10) 0.097(5) Uiso 0.30 1 d P . .
P2 P 0.31919(10) 0.89120(10) 0.17820(9) 0.0748(18) Uani 1 1 d . . .
O12 O 0.2328(3) 0.8732(4) 0.1417(3) 0.094(3) Uani 0.80 1 d P . .
O22 O 0.3366(3) 0.8157(3) 0.1556(3) 0.069(2) Uani 0.80 1 d PG . .
H22 H 0.3011 0.7721 0.1343 0.104 Uiso 0.80 1 d PG . .
O32 O 0.3748(4) 0.9530(3) 0.1645(3) 0.087(2) Uani 0.80 1 d P . .
O12' O 0.2613(17) 0.8072(17) 0.1523(16) 0.111(8) Uiso 0.20 1 d P . .
O22' O 0.3945(16) 0.8949(16) 0.1707(15) 0.103(8) Uiso 0.20 1 d P . .
O32' O 0.2827(18) 0.9313(18) 0.1537(16) 0.106(8) Uiso 0.20 1 d P . .
C11 C 0.2217(3) 0.9981(3) 0.4842(3) 0.060(2) Uani 1 1 d . . .
C21 C 0.2276(3) 0.9449(3) 0.5196(3) 0.061(2) Uani 1 1 d . . .
C31 C 0.2788(3) 0.9758(4) 0.5984(4) 0.069(2) Uani 1 1 d . . .
H31 H 0.2840 0.9414 0.6237 0.104 Uiso 1 1 calc R . .
C41 C 0.3222(3) 1.0555(3) 0.6405(4) 0.067(2) Uani 1 1 d . . .
H41 H 0.3544 1.0746 0.6933 0.101 Uiso 1 1 calc R . .
C51 C 0.3160(3) 1.1054(3) 0.6017(4) 0.069(2) Uani 1 1 d . . .
H51 H 0.3456 1.1589 0.6289 0.103 Uiso 1 1 calc R . .
C61 C 0.2671(3) 1.0789(3) 0.5235(3) 0.061(2) Uani 1 1 d . . .
C71 C 0.2670(3) 1.1348(4) 0.4813(4) 0.074(2) Uani 1 1 d . . .
H71A H 0.2596 1.1797 0.5119 0.111 Uiso 1 1 calc R . .
H71B H 0.2230 1.1086 0.4310 0.111 Uiso 1 1 calc R . .
C12 C 0.4087(3) 0.9378(3) 0.3296(3) 0.061(2) Uani 1 1 d . . .
C22 C 0.4629(3) 1.0151(3) 0.3621(3) 0.060(2) Uani 1 1 d . . .
C32 C 0.5348(3) 1.0309(4) 0.4197(4) 0.068(2) Uani 1 1 d . . .
H32 H 0.5732 1.0813 0.4419 0.102 Uiso 1 1 calc R . .
C42 C 0.5501(3) 0.9750(4) 0.4441(3) 0.065(2) Uani 1 1 d . . .
H42 H 0.5991 0.9873 0.4815 0.098 Uiso 1 1 calc R . .
C52 C 0.4942(3) 0.9003(3) 0.4144(3) 0.066(2) Uani 1 1 d . . .
H52 H 0.5053 0.8629 0.4328 0.099 Uiso 1 1 calc R . .
C62 C 0.4213(3) 0.8801(3) 0.3570(3) 0.059(2) Uani 1 1 d . . .
C72 C 0.3575(4) 0.7991(3) 0.3280(4) 0.071(2) Uani 1 1 d . . .
H72A H 0.3166 0.7910 0.2800 0.106 Uiso 1 1 calc R . .
H72B H 0.3798 0.7599 0.3152 0.106 Uiso 1 1 calc R . .
C13 C 0.3584(3) 1.1121(3) 0.4117(3) 0.061(2) Uani 1 1 d . . .
C23 C 0.3423(3) 1.1635(3) 0.4675(3) 0.061(2) Uani 1 1 d . . .
C33 C 0.3975(3) 1.2404(3) 0.5082(4) 0.068(2) Uani 1 1 d . . .
H33 H 0.3879 1.2758 0.5449 0.102 Uiso 1 1 calc R . .
C43 C 0.4659(3) 1.2651(3) 0.4955(3) 0.067(2) Uani 1 1 d . . .
H43 H 0.5017 1.3167 0.5232 0.100 Uiso 1 1 calc R . .
C53 C 0.4809(4) 1.2135(4) 0.4420(3) 0.071(2) Uani 1 1 d . . .
H53 H 0.5274 1.2308 0.4342 0.107 Uiso 1 1 calc R . .
C63 C 0.4282(3) 1.1354(3) 0.3987(3) 0.061(2) Uani 1 1 d . . .
C73 C 0.4458(4) 1.0796(3) 0.3395(4) 0.071(2) Uani 1 1 d . . .
H73A H 0.4012 1.0559 0.2898 0.106 Uiso 1 1 calc R . .
H73B H 0.4906 1.1097 0.3315 0.106 Uiso 1 1 calc R . .
C14 C 0.2702(3) 0.8243(3) 0.4032(3) 0.056(2) Uani 1 1 d . . .
C24 C 0.3207(3) 0.7861(3) 0.3864(3) 0.064(2) Uani 1 1 d . . .
C34 C 0.3361(3) 0.7381(3) 0.4256(4) 0.066(2) Uani 1 1 d . . .
H34 H 0.3681 0.7114 0.4147 0.098 Uiso 1 1 calc R . .
C44 C 0.3041(3) 0.7290(3) 0.4815(4) 0.070(2) Uani 1 1 d . . .
H44 H 0.3159 0.6974 0.5084 0.105 Uiso 1 1 calc R . .
C54 C 0.2550(3) 0.7670(3) 0.4968(3) 0.063(2) Uani 1 1 d . . .
H54 H 0.2329 0.7597 0.5329 0.094 Uiso 1 1 calc R . .
C64 C 0.2387(3) 0.8155(3) 0.4591(3) 0.059(2) Uani 1 1 d . . .
C74 C 0.1842(3) 0.8560(3) 0.4759(4) 0.070(2) Uani 1 1 d . . .
H74A H 0.1593 0.8347 0.5073 0.106 Uiso 1 1 calc R . .
H74B H 0.1432 0.8453 0.4268 0.106 Uiso 1 1 calc R . .
OS O 0.6773(3) 0.0868(3) 0.2290(3) 0.106(2) Uani 1 1 d . . .
HS H 0.6572 0.0526 0.1847 0.158 Uiso 1 1 calc R . .
C1S C 0.6161(5) 0.1000(6) 0.2550(5) 0.116(3) Uani 1 1 d . . .
H1SA H 0.5723 0.0503 0.2354 0.174 Uiso 1 1 calc R . .
H1SB H 0.6361 0.1199 0.3119 0.174 Uiso 1 1 calc R . .
C2S C 0.5880(5) 0.1551(5) 0.2287(5) 0.111(3) Uani 1 1 d . . .
H1SA' H 0.6316 0.2030 0.2441 0.167 Uiso 1 1 calc R . .
H1SB' H 0.5520 0.1659 0.2522 0.167 Uiso 1 1 calc R . .
H1SC H 0.5617 0.1327 0.1726 0.167 Uiso 1 1 calc R . .
N1 N 0.4358(3) 0.9474(3) 0.0511(3) 0.079(2) Uani 1 1 d . . .
HN1A H 0.4228 0.9388 0.0900 0.119 Uiso 1 1 calc R . .
HN1B H 0.4320 0.9920 0.0489 0.119 Uiso 1 1 calc R . .
HN1C H 0.4849 0.9508 0.0597 0.119 Uiso 1 1 calc R . .
C1 C 0.3831(4) 0.8829(4) -0.0227(4) 0.080(2) Uani 1 1 d . . .
HC1A H 0.3922 0.8357 -0.0222 0.120 Uiso 1 1 calc R . .
HC1B H 0.3953 0.8945 -0.0651 0.120 Uiso 1 1 calc R . .
C2 C 0.2994(5) 0.8675(4) -0.0389(4) 0.095(3) Uiso 1 1 d D . .
HC2A H 0.2853 0.8538 0.0014 0.143 Uiso 1 1 d . . .
HC2B H 0.2902 0.9156 -0.0383 0.143 Uiso 1 1 d . . .
C3 C 0.2499(7) 0.8053(7) -0.1138(7) 0.087(4) Uiso 0.60 1 d P . .
HC3A H 0.2631 0.7591 -0.1173 0.131 Uiso 0.60 1 d P . .
HC3B H 0.2624 0.8211 -0.1560 0.131 Uiso 0.60 1 d P . .
N2 N 0.1637(6) 0.7835(6) -0.1331(6) 0.088(3) Uiso 0.60 1 d P . .
HN2A H 0.1638 0.7984 -0.1731 0.132 Uiso 0.60 1 calc PR . .
HN2B H 0.1261 0.7362 -0.1506 0.132 Uiso 0.60 1 calc PR . .
HN2C H 0.2101 0.7816 -0.1105 0.132 Uiso 0.60 1 calc PR . .
C3' C 0.2317(12) 0.7954(14) -0.076(2) 0.190(14) Uiso 0.40 1 d PD . .
HC3C H 0.2313 0.7606 -0.0562 0.285 Uiso 0.40 1 d P . .
HC3D H 0.2415 0.7679 -0.1327 0.285 Uiso 0.40 1 d P . .
N2' N 0.1568(10) 0.8103(11) -0.1057(11) 0.104(6) Uiso 0.40 1 d PD . .
HN2D H 0.1873 0.8589 -0.0965 0.157 Uiso 0.40 1 calc PR . .
HN2E H 0.1675 0.8020 -0.0612 0.157 Uiso 0.40 1 calc PR . .
HN2F H 0.1066 0.8043 -0.1244 0.157 Uiso 0.40 1 calc PR . .
W1 O 0.3658(5) 0.0883(5) 0.1519(5) 0.126(3) Uiso 0.80 1 d P . .
W1' O 0.3037(17) 0.0603(15) 0.1233(15) 0.100(7) Uiso 0.20 1 d P . .
W2 O 0.1644(10) 1.0224(9) 0.2491(10) 0.167(6) Uiso 0.50 1 d P . .
W2' O 0.2059(18) 1.0315(18) 0.2057(18) 0.157(10) Uiso 0.25 1 d P . .
W3 O 0.281(2) 1.281(2) 0.281(2) 0.24(2) Uiso 0.50 3 d SP . .
W3' O 0.322(6) 1.322(6) 0.322(6) 0.25(4) Uiso 0.25 3 d SP . .
W3'' O 0.376(5) 1.376(5) 0.376(5) 0.29(5) Uiso 0.25 3 d SP . .
W4 O 0.1545(17) 0.922(2) 0.0187(17) 0.148(10) Uiso 0.25 1 d P . .
W4' O 0.1050(15) 0.8367(14) 0.0535(14) 0.123(8) Uiso 0.25 1 d P . .
W5 O -0.0047(12) 0.8654(12) 0.1396(14) 0.100(6) Uiso 0.25 1 d P . .
W5' O -0.0297(15) 0.9695(17) 0.1768(15) 0.135(8) Uiso 0.25 1 d P . .
W6 O 0.400(2) 0.226(2) 0.279(2) 0.185(12) Uiso 0.25 1 d 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'
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
C11 O1 P1 122.8(3) . . ?
C12 O2 P2 123.9(3) . . ?
C13 O3 H3 109.5 . . ?
C14 O4 H4 109.5 . . ?
O21' P1 O31 146.4(7) . . ?
O21' P1 O21 56.3(7) . . ?
O31 P1 O21 115.0(5) . . ?
O21' P1 O11 53.8(7) . . ?
O31 P1 O11 113.0(4) . . ?
O21 P1 O11 108.1(4) . . ?
O21' P1 O11' 122.0(9) . . ?
O31 P1 O11' 50.2(6) . . ?
O21 P1 O11' 68.3(7) . . ?
O11 P1 O11' 148.3(6) . . ?
O21' P1 O31' 121.9(10) . . ?
O31 P1 O31' 52.6(7) . . ?
O21 P1 O31' 158.2(7) . . ?
O11 P1 O31' 68.5(7) . . ?
O11' P1 O31' 102.8(9) . . ?
O21' P1 O1 109.4(6) . . ?
O31 P1 O1 104.1(3) . . ?
O21 P1 O1 106.2(3) . . ?
O11 P1 O1 110.2(3) . . ?
O11' P1 O1 100.7(6) . . ?
O31' P1 O1 94.9(6) . . ?
O21' O11 P1 56.2(7) . . ?
O21' O11 O31' 113.1(10) . . ?
P1 O11 O31' 57.2(6) . . ?
O21' O21 P1 55.3(7) . . ?
O21' O21 O11' 109.4(9) . . ?
P1 O21 O11' 56.2(6) . . ?
O21' O21 H21 162.2 . . ?
P1 O21 H21 130.3 . . ?
O11' O21 H21 82.7 . . ?
O11' O31 O31' 136.1(11) . . ?
O11' O31 P1 68.0(8) . . ?
O31' O31 P1 68.2(8) . . ?
O31 O11' P1 61.8(8) . . ?
O31 O11' O21 113.7(12) . . ?
P1 O11' O21 55.5(6) . . ?
O31 O11' H21 140.1 . . ?
P1 O11' H21 79.5 . . ?
O21 O11' H21 26.7 . . ?
O11 O21' P1 70.0(8) . . ?
O11 O21' O21 134.8(13) . . ?
P1 O21' O21 68.4(8) . . ?
O31 O31' P1 59.2(7) . . ?
O31 O31' O11 106.3(11) . . ?
P1 O31' O11 54.3(6) . . ?
O32' P2 O22' 121.6(18) . . ?
O32' P2 O32 72.0(14) . . ?
O22' P2 O32 51.7(11) . . ?
O32' P2 O12 48.7(14) . . ?
O22' P2 O12 150.6(10) . . ?
O32 P2 O12 118.0(4) . . ?
O32' P2 O12' 109.4(18) . . ?
O22' P2 O12' 113.1(17) . . ?
O32 P2 O12' 151.6(11) . . ?
O12 P2 O12' 61.4(12) . . ?
O32' P2 O22 145.9(13) . . ?
O22' P2 O22 59.8(11) . . ?
O32 P2 O22 108.7(3) . . ?
O12 P2 O22 111.0(3) . . ?
O12' P2 O22 53.7(13) . . ?
O32' P2 O2 105.1(13) . . ?
O22' P2 O2 106.9(10) . . ?
O32 P2 O2 109.5(2) . . ?
O12 P2 O2 102.5(3) . . ?
O12' P2 O2 97.7(11) . . ?
O22 P2 O2 106.4(3) . . ?
O32' O12 P2 55.1(16) . . ?
O32' O12 O12' 114.3(19) . . ?
P2 O12 O12' 60.0(10) . . ?
O12' O22 O22' 119.8(18) . . ?
O12' O22 P2 62.5(13) . . ?
O22' O22 P2 57.7(12) . . ?
O12' O22 H22 59.8 . . ?
O22' O22 H22 163.4 . . ?
P2 O22 H22 121.2 . . ?
O22' O32 P2 63.3(13) . . ?
O22' O32 O32' 109.3(17) . . ?
P2 O32 O32' 47.6(11) . . ?
O22 O12' P2 63.8(12) . . ?
O22 O12' O12 118(2) . . ?
P2 O12' O12 58.5(11) . . ?
O22 O12' H22 36.0 . . ?
P2 O12' H22 99.2 . . ?
O12 O12' H22 143.0 . . ?
O32 O22' P2 65.0(14) . . ?
O32 O22' O22 124(2) . . ?
P2 O22' O22 62.5(11) . . ?
O12 O32' P2 76.2(19) . . ?
O12 O32' O32 133(2) . . ?
P2 O32' O32 60.4(13) . . ?
C21 C11 O1 118.7(5) . . ?
C21 C11 C61 122.3(5) . . ?
O1 C11 C61 118.8(5) . . ?
C11 C21 C31 116.7(5) . . ?
C11 C21 C74 123.2(5) . . ?
C31 C21 C74 120.0(6) . . ?
C41 C31 C21 122.9(6) . . ?
C41 C31 H31 118.6 . . ?
C21 C31 H31 118.6 . . ?
C51 C41 C31 117.9(6) . . ?
C51 C41 H41 121.0 . . ?
C31 C41 H41 121.0 . . ?
C41 C51 C61 122.4(5) . . ?
C41 C51 H51 118.8 . . ?
C61 C51 H51 118.8 . . ?
C51 C61 C11 117.7(5) . . ?
C51 C61 C71 120.7(5) . . ?
C11 C61 C71 121.5(5) . . ?
C61 C71 C23 113.1(5) . . ?
C61 C71 H71A 109.0 . . ?
C23 C71 H71A 109.0 . . ?
C61 C71 H71B 109.0 . . ?
C23 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C22 C12 C62 122.8(5) . . ?
C22 C12 O2 118.3(5) . . ?
C62 C12 O2 118.6(5) . . ?
C12 C22 C32 116.2(6) . . ?
C12 C22 C73 123.0(5) . . ?
C32 C22 C73 120.7(5) . . ?
C42 C32 C22 121.9(5) . . ?
C42 C32 H32 119.0 . . ?
C22 C32 H32 119.0 . . ?
C32 C42 C52 120.9(6) . . ?
C32 C42 H42 119.6 . . ?
C52 C42 H42 119.6 . . ?
C42 C52 C62 120.6(6) . . ?
C42 C52 H52 119.7 . . ?
C62 C52 H52 119.7 . . ?
C52 C62 C12 117.3(5) . . ?
C52 C62 C72 120.6(5) . . ?
C12 C62 C72 122.1(5) . . ?
C24 C72 C62 114.3(5) . . ?
C24 C72 H72A 108.7 . . ?
C62 C72 H72A 108.7 . . ?
C24 C72 H72B 108.7 . . ?
C62 C72 H72B 108.7 . . ?
H72A C72 H72B 107.6 . . ?
O3 C13 C63 118.8(5) . . ?
O3 C13 C23 119.2(5) . . ?
C63 C13 C23 122.0(5) . . ?
C33 C23 C13 117.4(5) . . ?
C33 C23 C71 122.5(5) . . ?
C13 C23 C71 120.1(5) . . ?
C43 C33 C23 121.6(6) . . ?
C43 C33 H33 119.2 . . ?
C23 C33 H33 119.2 . . ?
C53 C43 C33 119.9(5) . . ?
C53 C43 H43 120.1 . . ?
C33 C43 H43 120.1 . . ?
C43 C53 C63 121.8(6) . . ?
C43 C53 H53 119.1 . . ?
C63 C53 H53 119.1 . . ?
C13 C63 C53 117.2(5) . . ?
C13 C63 C73 121.8(5) . . ?
C53 C63 C73 120.9(6) . . ?
C22 C73 C63 114.8(5) . . ?
C22 C73 H73A 108.6 . . ?
C63 C73 H73A 108.6 . . ?
C22 C73 H73B 108.6 . . ?
C63 C73 H73B 108.6 . . ?
H73A C73 H73B 107.5 . . ?
O4 C14 C64 120.5(5) . . ?
O4 C14 C24 118.3(5) . . ?
C64 C14 C24 121.1(5) . . ?
C34 C24 C14 118.0(6) . . ?
C34 C24 C72 121.4(6) . . ?
C14 C24 C72 120.6(6) . . ?
C24 C34 C44 120.8(6) . . ?
C24 C34 H34 119.6 . . ?
C44 C34 H34 119.6 . . ?
C54 C44 C34 119.9(6) . . ?
C54 C44 H44 120.0 . . ?
C34 C44 H44 120.0 . . ?
C64 C54 C44 120.8(6) . . ?
C64 C54 H54 119.6 . . ?
C44 C54 H54 119.6 . . ?
C54 C64 C14 119.3(6) . . ?
C54 C64 C74 120.0(5) . . ?
C14 C64 C74 120.7(6) . . ?
C64 C74 C21 112.1(4) . . ?
C64 C74 H74A 109.2 . . ?
C21 C74 H74A 109.2 . . ?
C64 C74 H74B 109.2 . . ?
C21 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C1S OS HS 109.5 . . ?
C2S C1S OS 113.2(8) . . ?
C2S C1S H1SA 108.9 . . ?
OS C1S H1SA 108.9 . . ?
C2S C1S H1SB 108.9 . . ?
OS C1S H1SB 108.9 . . ?
H1SA C1S H1SB 107.8 . . ?
C1S C2S H1SA 109.5 . . ?
C1S C2S H1SB 109.5 . . ?
H1SA C2S H1SB 109.5 . . ?
C1S C2S H1SC 109.5 . . ?
H1SA C2S H1SC 109.5 . . ?
H1SB C2S H1SC 109.5 . . ?
C1 N1 HN1A 109.5 . . ?
C1 N1 HN1B 109.5 . . ?
HN1A N1 HN1B 109.5 . . ?
C1 N1 HN1C 109.5 . . ?
HN1A N1 HN1C 109.5 . . ?
HN1B N1 HN1C 109.5 . . ?
N1 C1 C2 113.7(6) . . ?
N1 C1 HC1A 108.8 . . ?
C2 C1 HC1A 108.8 . . ?
N1 C1 HC1B 108.8 . . ?
C2 C1 HC1B 108.8 . . ?
HC1A C1 HC1B 107.7 . . ?
C3' C2 C3 37.9(16) . . ?
C3' C2 C1 131.1(13) . . ?
C3 C2 C1 111.5(8) . . ?
C3' C2 HC2A 71.7 . . ?
C3 C2 HC2A 109.2 . . ?
C1 C2 HC2A 110.3 . . ?
C3' C2 HC2B 116.9 . . ?
C3 C2 HC2B 109.1 . . ?
C1 C2 HC2B 109.0 . . ?
HC2A C2 HC2B 107.7 . . ?
C3' C3 C2 71.0(15) . . ?
C3' C3 N2 63.5(18) . . ?
C2 C3 N2 114.8(11) . . ?
C3' C3 N2' 54.9(17) . . ?
C2 C3 N2' 94.6(10) . . ?
N2 C3 N2' 20.5(6) . . ?
C3' C3 HC3A 85.2 . . ?
C2 C3 HC3A 109.8 . . ?
N2 C3 HC3A 110.0 . . ?
N2' C3 HC3A 123.2 . . ?
C3' C3 HC3B 169.3 . . ?
C2 C3 HC3B 109.0 . . ?
N2 C3 HC3B 108.1 . . ?
N2' C3 HC3B 114.8 . . ?
HC3A C3 HC3B 104.5 . . ?
C3' C3 HC3D 92.4 . . ?
C2 C3 HC3D 140.2 . . ?
N2 C3 HC3D 86.7 . . ?
N2' C3 HC3D 105.1 . . ?
HC3A C3 HC3D 30.9 . . ?
HC3B C3 HC3D 93.8 . . ?
N2' N2 C3' 90(2) . . ?
N2' N2 C3 111(2) . . ?
C3' N2 C3 37.6(16) . . ?
N2' N2 HN2A 109.5 . . ?
C3' N2 HN2A 121.8 . . ?
C3 N2 HN2A 84.9 . . ?
N2' N2 HN2B 109.4 . . ?
C3' N2 HN2B 114.7 . . ?
C3 N2 HN2B 129.1 . . ?
HN2A N2 HN2B 109.5 . . ?
N2' N2 HN2C 109.5 . . ?
C3' N2 HN2C 20.1 . . ?
C3 N2 HN2C 26.4 . . ?
HN2A N2 HN2C 109.5 . . ?
HN2B N2 HN2C 109.5 . . ?
C3 C3' N2 79(3) . . ?
C3 C3' C2 71.1(17) . . ?
N2 C3' C2 124(2) . . ?
C3 C3' N2' 95(3) . . ?
N2 C3' N2' 27.1(8) . . ?
C2 C3' N2' 110.8(18) . . ?
C3 C3' HC2A 109.7 . . ?
N2 C3' HC2A 138.0 . . ?
C2 C3' HC2A 38.9 . . ?
N2' C3' HC2A 111.9 . . ?
C3 C3' HC3A 48.9 . . ?
N2 C3' HC3A 100.9 . . ?
C2 C3' HC3A 93.7 . . ?
N2' C3' HC3A 127.4 . . ?
HC2A C3' HC3A 115.9 . . ?
C3 C3' HC3C 132.2 . . ?
N2 C3' HC3C 117.5 . . ?
C2 C3' HC3C 117.9 . . ?
N2' C3' HC3C 119.7 . . ?
HC2A C3' HC3C 87.8 . . ?
HC3A C3' HC3C 83.3 . . ?
C3 C3' HC3D 34.4 . . ?
N2 C3' HC3D 78.1 . . ?
C2 C3' HC3D 99.2 . . ?
N2' C3' HC3D 103.7 . . ?
HC2A C3' HC3D 132.2 . . ?
HC3A C3' HC3D 24.4 . . ?
HC3C C3' HC3D 101.5 . . ?
N2 N2' C3' 63(2) . . ?
N2 N2' C3 48.8(17) . . ?
C3' N2' C3 29.9(15) . . ?
N2 N2' HN2D 109.4 . . ?
C3' N2' HN2D 87.7 . . ?
C3 N2' HN2D 73.6 . . ?
N2 N2' HN2E 109.4 . . ?
C3' N2' HN2E 62.3 . . ?
C3 N2' HN2E 92.1 . . ?
HN2D N2' HN2E 109.5 . . ?
N2 N2' HN2F 109.5 . . ?
C3' N2' HN2F 162.9 . . ?
C3 N2' HN2F 154.8 . . ?
HN2D N2' HN2F 109.5 . . ?
HN2E N2' HN2F 109.5 . . ?
W3 W3' W3'' 180(5) . . ?
W5 W4 W5' 130(3) 6_665 2_564 ?
W5' W4' W5 110(2) 6_665 6_665 ?
W4 W5 W4' 115(3) 5_566 5_566 ?
W4' W5' W4 129(3) 5_566 3_465 ?
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
O1 C11 1.396(6) . ?
O1 P1 1.639(4) . ?
O2 C12 1.410(7) . ?
O2 P2 1.615(4) . ?
O3 C13 1.368(6) . ?
O3 H3 0.8200 . ?
O4 C14 1.359(6) . ?
O4 H4 0.8200 . ?
P1 O21' 1.348(15) . ?
P1 O31 1.460(6) . ?
P1 O21 1.525(7) . ?
P1 O11 1.525(6) . ?
P1 O11' 1.537(17) . ?
P1 O31' 1.578(17) . ?
O11 O21' 1.309(15) . ?
O11 O31' 1.746(19) . ?
O21 O21' 1.364(16) . ?
O21 O11' 1.719(18) . ?
O21 H21 0.8200 . ?
O31 O11' 1.274(17) . ?
O31 O31' 1.351(19) . ?
O11' H21 1.8078 . ?
P2 O32' 1.27(3) . ?
P2 O22' 1.48(3) . ?
P2 O32 1.496(6) . ?
P2 O12 1.505(6) . ?
P2 O12' 1.53(3) . ?
P2 O22 1.547(5) . ?
O12 O32' 1.16(3) . ?
O12 O12' 1.55(3) . ?
O22 O12' 1.39(3) . ?
O22 O22' 1.51(3) . ?
O22 H22 0.8200 . ?
O32 O22' 1.30(3) . ?
O32 O32' 1.64(3) . ?
O12' H22 1.2067 . ?
C11 C21 1.386(8) . ?
C11 C61 1.405(8) . ?
C21 C31 1.401(8) . ?
C21 C74 1.530(8) . ?
C31 C41 1.386(8) . ?
C31 H31 0.9300 . ?
C41 C51 1.375(9) . ?
C41 H41 0.9300 . ?
C51 C61 1.388(8) . ?
C51 H51 0.9300 . ?
C61 C71 1.511(8) . ?
C71 C23 1.519(8) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C12 C22 1.394(7) . ?
C12 C62 1.400(8) . ?
C22 C32 1.398(8) . ?
C22 C73 1.507(9) . ?
C32 C42 1.352(9) . ?
C32 H32 0.9300 . ?
C42 C52 1.374(8) . ?
C42 H42 0.9300 . ?
C52 C62 1.390(8) . ?
C52 H52 0.9300 . ?
C62 C72 1.521(7) . ?
C72 C24 1.520(8) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C13 C63 1.403(8) . ?
C13 C23 1.408(8) . ?
C23 C33 1.396(8) . ?
C33 C43 1.378(8) . ?
C33 H33 0.9300 . ?
C43 C53 1.370(8) . ?
C43 H43 0.9300 . ?
C53 C63 1.403(8) . ?
C53 H53 0.9300 . ?
C63 C73 1.511(8) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C14 C64 1.394(8) . ?
C14 C24 1.418(8) . ?
C24 C34 1.383(8) . ?
C34 C44 1.401(9) . ?
C34 H34 0.9300 . ?
C44 C54 1.385(8) . ?
C44 H44 0.9300 . ?
C54 C64 1.376(8) . ?
C54 H54 0.9300 . ?
C64 C74 1.515(8) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
OS C1S 1.453(10) . ?
OS HS 0.8200 . ?
C1S C2S 1.454(12) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C2S H1SA 0.9600 . ?
C2S H1SB 0.9600 . ?
C2S H1SC 0.9600 . ?
N1 C1 1.451(8) . ?
N1 HN1A 0.8900 . ?
N1 HN1B 0.8900 . ?
N1 HN1C 0.8900 . ?
C1 C2 1.474(10) . ?
C1 HC1A 0.9700 . ?
C1 HC1B 0.9700 . ?
C2 C3' 1.434(18) . ?
C2 C3 1.435(14) . ?
C2 HC2A 0.9625 . ?
C2 HC2B 0.9830 . ?
C3 C3' 0.93(4) . ?
C3 N2 1.497(16) . ?
C3 N2' 1.86(2) . ?
C3 HC3A 0.9765 . ?
C3 HC3B 1.0028 . ?
C3 HC3D 0.6575 . ?
N2 N2' 0.696(18) . ?
N2 C3' 1.37(3) . ?
N2 HN2A 0.8900 . ?
N2 HN2B 0.8900 . ?
N2 HN2C 0.8900 . ?
C3' N2' 1.530(19) . ?
C3' HC2A 1.4542 . ?
C3' HC3A 1.2912 . ?
C3' HC3C 0.8507 . ?
C3' HC3D 1.1617 . ?
N2' HN2D 0.8900 . ?
N2' HN2E 0.8900 . ?
N2' HN2F 0.8900 . ?
W1 W1' 1.06(3) . ?
W2 W2' 1.31(3) . ?
W3 W3' 0.91(12) . ?
W3' W3'' 1.21(11) . ?
W4 W5 1.06(3) 6_665 ?
W4 W5' 1.55(4) 2_564 ?
W4' W5' 1.30(3) 6_665 ?
W4' W5 1.34(3) 6_665 ?
W5 W4 1.06(3) 5_566 ?
W5 W4' 1.34(3) 5_566 ?
W5' W4' 1.30(3) 5_566 ?
W5' W4 1.55(4) 3_465 ?
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
C11 O1 P1 O21' 0.8(9) . . . . ?
C11 O1 P1 O31 -178.1(5) . . . . ?
C11 O1 P1 O21 60.1(6) . . . . ?
C11 O1 P1 O11 -56.7(5) . . . . ?
C11 O1 P1 O11' 130.5(8) . . . . ?
C11 O1 P1 O31' -125.5(8) . . . . ?
O31 P1 O11 O21' -144.2(8) . . . . ?
O21 P1 O11 O21' -15.8(8) . . . . ?
O11' P1 O11 O21' -93.6(15) . . . . ?
O31' P1 O11 O21' -172.9(10) . . . . ?
O1 P1 O11 O21' 99.8(8) . . . . ?
O21' P1 O11 O31' 172.9(10) . . . . ?
O31 P1 O11 O31' 28.7(8) . . . . ?
O21 P1 O11 O31' 157.1(8) . . . . ?
O11' P1 O11 O31' 79.3(15) . . . . ?
O1 P1 O11 O31' -87.3(7) . . . . ?
O31 P1 O21 O21' 142.6(8) . . . . ?
O11 P1 O21 O21' 15.3(8) . . . . ?
O11' P1 O21 O21' 161.7(10) . . . . ?
O31' P1 O21 O21' 92(2) . . . . ?
O1 P1 O21 O21' -102.9(7) . . . . ?
O21' P1 O21 O11' -161.7(10) . . . . ?
O31 P1 O21 O11' -19.2(7) . . . . ?
O11 P1 O21 O11' -146.5(7) . . . . ?
O31' P1 O21 O11' -69(2) . . . . ?
O1 P1 O21 O11' 95.4(7) . . . . ?
O21' P1 O31 O11' 89.5(15) . . . . ?
O21 P1 O31 O11' 23.4(9) . . . . ?
O11 P1 O31 O11' 148.1(8) . . . . ?
O31' P1 O31 O11' -177.6(12) . . . . ?
O1 P1 O31 O11' -92.3(8) . . . . ?
O21' P1 O31 O31' -92.9(16) . . . . ?
O21 P1 O31 O31' -159.0(9) . . . . ?
O11 P1 O31 O31' -34.2(9) . . . . ?
O11' P1 O31 O31' 177.6(12) . . . . ?
O1 P1 O31 O31' 85.3(8) . . . . ?
O31' O31 O11' P1 -3.2(16) . . . . ?
O31' O31 O11' O21 -24(2) . . . . ?
P1 O31 O11' O21 -20.4(7) . . . . ?
O21' P1 O11' O31 -139.3(9) . . . . ?
O21 P1 O11' O31 -157.2(8) . . . . ?
O11 P1 O11' O31 -67.7(14) . . . . ?
O31' P1 O11' O31 1.9(10) . . . . ?
O1 P1 O11' O31 99.5(6) . . . . ?
O21' P1 O11' O21 17.9(9) . . . . ?
O31 P1 O11' O21 157.2(8) . . . . ?
O11 P1 O11' O21 89.5(12) . . . . ?
O31' P1 O11' O21 159.2(7) . . . . ?
O1 P1 O11' O21 -103.3(4) . . . . ?
O21' O21 O11' O31 6.0(15) . . . . ?
P1 O21 O11' O31 21.9(8) . . . . ?
O21' O21 O11' P1 -15.8(8) . . . . ?
O31' O11 O21' P1 -6.5(9) . . . . ?
P1 O11 O21' O21 24.0(12) . . . . ?
O31' O11 O21' O21 17.5(19) . . . . ?
O31 P1 O21' O11 76.9(14) . . . . ?
O21 P1 O21' O11 161.9(9) . . . . ?
O11' P1 O21' O11 141.9(8) . . . . ?
O31' P1 O21' O11 7.8(11) . . . . ?
O1 P1 O21' O11 -101.2(5) . . . . ?
O31 P1 O21' O21 -85.0(13) . . . . ?
O11 P1 O21' O21 -161.9(9) . . . . ?
O11' P1 O21' O21 -20.1(11) . . . . ?
O31' P1 O21' O21 -154.1(8) . . . . ?
O1 P1 O21' O21 96.9(6) . . . . ?
P1 O21 O21' O11 -24.3(12) . . . . ?
O11' O21 O21' O11 -8.3(19) . . . . ?
O11' O21 O21' P1 16.0(8) . . . . ?
O11' O31 O31' P1 3.2(16) . . . . ?
O11' O31 O31' O11 31(2) . . . . ?
P1 O31 O31' O11 28.1(6) . . . . ?
O21' P1 O31' O31 139.4(9) . . . . ?
O21 P1 O31' O31 61(2) . . . . ?
O11 P1 O31' O31 146.2(8) . . . . ?
O11' P1 O31' O31 -1.9(10) . . . . ?
O1 P1 O31' O31 -104.0(6) . . . . ?
O21' P1 O31' O11 -6.8(10) . . . . ?
O31 P1 O31' O11 -146.2(8) . . . . ?
O21 P1 O31' O11 -85(2) . . . . ?
O11' P1 O31' O11 -148.1(7) . . . . ?
O1 P1 O31' O11 109.8(4) . . . . ?
O21' O11 O31' O31 -23.5(14) . . . . ?
P1 O11 O31' O31 -29.9(7) . . . . ?
O21' O11 O31' P1 6.4(9) . . . . ?
C12 O2 P2 O32' -133.5(15) . . . . ?
C12 O2 P2 O22' -3.1(13) . . . . ?
C12 O2 P2 O32 -57.7(5) . . . . ?
C12 O2 P2 O12 176.2(5) . . . . ?
C12 O2 P2 O12' 113.9(13) . . . . ?
C12 O2 P2 O22 59.6(5) . . . . ?
O22' P2 O12 O32' -82(3) . . . . ?
O32 P2 O12 O32' -21.1(17) . . . . ?
O12' P2 O12 O32' -169(2) . . . . ?
O22 P2 O12 O32' -147.5(17) . . . . ?
O2 P2 O12 O32' 99.2(17) . . . . ?
O32' P2 O12 O12' 169(2) . . . . ?
O22' P2 O12 O12' 87(3) . . . . ?
O32 P2 O12 O12' 147.7(13) . . . . ?
O22 P2 O12 O12' 21.3(13) . . . . ?
O2 P2 O12 O12' -92.0(13) . . . . ?
O32' P2 O22 O12' -69(3) . . . . ?
O22' P2 O22 O12' -172.2(18) . . . . ?
O32 P2 O22 O12' -154.7(14) . . . . ?
O12 P2 O22 O12' -23.3(14) . . . . ?
O2 P2 O22 O12' 87.5(13) . . . . ?
O32' P2 O22 O22' 103(3) . . . . ?
O32 P2 O22 O22' 17.5(12) . . . . ?
O12 P2 O22 O22' 148.9(12) . . . . ?
O12' P2 O22 O22' 172.2(18) . . . . ?
O2 P2 O22 O22' -100.3(12) . . . . ?
O32' P2 O32 O22' -163.4(18) . . . . ?
O12 P2 O32 O22' -146.9(13) . . . . ?
O12' P2 O32 O22' -66(3) . . . . ?
O22 P2 O32 O22' -19.4(13) . . . . ?
O2 P2 O32 O22' 96.5(13) . . . . ?
O22' P2 O32 O32' 163.4(18) . . . . ?
O12 P2 O32 O32' 16.5(14) . . . . ?
O12' P2 O32 O32' 98(3) . . . . ?
O22 P2 O32 O32' 144.1(13) . . . . ?
O2 P2 O32 O32' -100.1(13) . . . . ?
O22' O22 O12' P2 -7.6(17) . . . . ?
O22' O22 O12' O12 16(3) . . . . ?
P2 O22 O12' O12 23.9(13) . . . . ?
O32' P2 O12' O22 146.2(15) . . . . ?
O22' P2 O12' O22 7.3(17) . . . . ?
O32 P2 O12' O22 58(3) . . . . ?
O12 P2 O12' O22 155.1(14) . . . . ?
O2 P2 O12' O22 -104.8(8) . . . . ?
O32' P2 O12' O12 -8.9(17) . . . . ?
O22' P2 O12' O12 -147.8(12) . . . . ?
O32 P2 O12' O12 -97(2) . . . . ?
O22 P2 O12' O12 -155.1(14) . . . . ?
O2 P2 O12' O12 100.1(7) . . . . ?
O32' O12 O12' O22 -15(3) . . . . ?
P2 O12 O12' O22 -25.2(13) . . . . ?
O32' O12 O12' P2 10.1(19) . . . . ?
O32' O32 O22' P2 -12.9(14) . . . . ?
P2 O32 O22' O22 22.8(15) . . . . ?
O32' O32 O22' O22 10(3) . . . . ?
O32' P2 O22' O32 19(2) . . . . ?
O12 P2 O22' O32 79(2) . . . . ?
O12' P2 O22' O32 151.9(13) . . . . ?
O22 P2 O22' O32 158.7(14) . . . . ?
O2 P2 O22' O32 -101.8(9) . . . . ?
O32' P2 O22' O22 -140.1(16) . . . . ?
O32 P2 O22' O22 -158.7(14) . . . . ?
O12 P2 O22' O22 -79(2) . . . . ?
O12' P2 O22' O22 -6.8(16) . . . . ?
O2 P2 O22' O22 99.5(6) . . . . ?
O12' O22 O22' O32 -15(3) . . . . ?
P2 O22 O22' O32 -23.3(16) . . . . ?
O12' O22 O22' P2 8.0(18) . . . . ?
O12' O12 O32' P2 -11(2) . . . . ?
P2 O12 O32' O32 23.3(19) . . . . ?
O12' O12 O32' O32 13(4) . . . . ?
O22' P2 O32' O12 145.2(14) . . . . ?
O32 P2 O32' O12 160.5(16) . . . . ?
O12' P2 O32' O12 10(2) . . . . ?
O22 P2 O32' O12 64(3) . . . . ?
O2 P2 O32' O12 -93.6(12) . . . . ?
O22' P2 O32' O32 -15.2(16) . . . . ?
O12 P2 O32' O32 -160.5(16) . . . . ?
O12' P2 O32' O32 -150.0(12) . . . . ?
O22 P2 O32' O32 -97(2) . . . . ?
O2 P2 O32' O32 106.0(5) . . . . ?
O22' O32 O32' O12 -11(3) . . . . ?
P2 O32 O32' O12 -26(2) . . . . ?
O22' O32 O32' P2 15.7(17) . . . . ?
P1 O1 C11 C21 90.0(6) . . . . ?
P1 O1 C11 C61 -94.7(6) . . . . ?
O1 C11 C21 C31 178.1(5) . . . . ?
C61 C11 C21 C31 2.9(8) . . . . ?
O1 C11 C21 C74 0.7(8) . . . . ?
C61 C11 C21 C74 -174.5(5) . . . . ?
C11 C21 C31 C41 0.0(8) . . . . ?
C74 C21 C31 C41 177.5(5) . . . . ?
C21 C31 C41 C51 -2.2(9) . . . . ?
C31 C41 C51 C61 1.4(9) . . . . ?
C41 C51 C61 C11 1.3(9) . . . . ?
C41 C51 C61 C71 -174.9(6) . . . . ?
C21 C11 C61 C51 -3.6(8) . . . . ?
O1 C11 C61 C51 -178.8(5) . . . . ?
C21 C11 C61 C71 172.6(5) . . . . ?
O1 C11 C61 C71 -2.6(8) . . . . ?
C51 C61 C71 C23 69.2(7) . . . . ?
C11 C61 C71 C23 -106.8(6) . . . . ?
P2 O2 C12 C22 88.6(5) . . . . ?
P2 O2 C12 C62 -96.3(5) . . . . ?
C62 C12 C22 C32 5.7(8) . . . . ?
O2 C12 C22 C32 -179.4(5) . . . . ?
C62 C12 C22 C73 -172.5(5) . . . . ?
O2 C12 C22 C73 2.4(8) . . . . ?
C12 C22 C32 C42 -1.8(8) . . . . ?
C73 C22 C32 C42 176.4(5) . . . . ?
C22 C32 C42 C52 -1.8(9) . . . . ?
C32 C42 C52 C62 1.7(9) . . . . ?
C42 C52 C62 C12 2.0(8) . . . . ?
C42 C52 C62 C72 -175.9(5) . . . . ?
C22 C12 C62 C52 -5.9(8) . . . . ?
O2 C12 C62 C52 179.3(5) . . . . ?
C22 C12 C62 C72 172.0(5) . . . . ?
O2 C12 C62 C72 -2.8(8) . . . . ?
C52 C62 C72 C24 72.5(7) . . . . ?
C12 C62 C72 C24 -105.3(7) . . . . ?
O3 C13 C23 C33 -177.0(5) . . . . ?
C63 C13 C23 C33 2.1(8) . . . . ?
O3 C13 C23 C71 2.8(8) . . . . ?
C63 C13 C23 C71 -178.1(5) . . . . ?
C61 C71 C23 C33 -108.6(6) . . . . ?
C61 C71 C23 C13 71.6(7) . . . . ?
C13 C23 C33 C43 -0.9(9) . . . . ?
C71 C23 C33 C43 179.3(6) . . . . ?
C23 C33 C43 C53 -0.3(9) . . . . ?
C33 C43 C53 C63 0.4(9) . . . . ?
O3 C13 C63 C53 177.1(5) . . . . ?
C23 C13 C63 C53 -2.0(8) . . . . ?
O3 C13 C63 C73 -1.7(8) . . . . ?
C23 C13 C63 C73 179.2(5) . . . . ?
C43 C53 C63 C13 0.8(9) . . . . ?
C43 C53 C63 C73 179.6(6) . . . . ?
C12 C22 C73 C63 103.5(6) . . . . ?
C32 C22 C73 C63 -74.6(7) . . . . ?
C13 C63 C73 C22 -70.3(7) . . . . ?
C53 C63 C73 C22 110.9(6) . . . . ?
O4 C14 C24 C34 -177.4(4) . . . . ?
C64 C14 C24 C34 1.8(8) . . . . ?
O4 C14 C24 C72 3.6(7) . . . . ?
C64 C14 C24 C72 -177.2(5) . . . . ?
C62 C72 C24 C34 -107.7(6) . . . . ?
C62 C72 C24 C14 71.3(7) . . . . ?
C14 C24 C34 C44 -1.5(8) . . . . ?
C72 C24 C34 C44 177.5(5) . . . . ?
C24 C34 C44 C54 1.5(8) . . . . ?
C34 C44 C54 C64 -1.7(8) . . . . ?
C44 C54 C64 C14 2.0(8) . . . . ?
C44 C54 C64 C74 179.4(5) . . . . ?
O4 C14 C64 C54 177.1(4) . . . . ?
C24 C14 C64 C54 -2.1(7) . . . . ?
O4 C14 C64 C74 -0.2(7) . . . . ?
C24 C14 C64 C74 -179.4(5) . . . . ?
C54 C64 C74 C21 111.5(6) . . . . ?
C14 C64 C74 C21 -71.1(7) . . . . ?
C11 C21 C74 C64 106.0(6) . . . . ?
C31 C21 C74 C64 -71.3(7) . . . . ?
N1 C1 C2 C3' -144(2) . . . . ?
N1 C1 C2 C3 177.8(8) . . . . ?
C1 C2 C3 C3' 130(2) . . . . ?
C3' C2 C3 N2 47(2) . . . . ?
C1 C2 C3 N2 177.3(9) . . . . ?
C3' C2 C3 N2' 50.4(18) . . . . ?
C1 C2 C3 N2' -179.5(8) . . . . ?
C3' C3 N2 N2' 60(3) . . . . ?
C2 C3 N2 N2' 9(3) . . . . ?
C2 C3 N2 C3' -50.8(19) . . . . ?
N2' C3 N2 C3' -60(3) . . . . ?
C2 C3 C3' N2 131.9(14) . . . . ?
N2' C3 C3' N2 21.7(9) . . . . ?
N2 C3 C3' C2 -131.9(14) . . . . ?
N2' C3 C3' C2 -110.2(16) . . . . ?
C2 C3 C3' N2' 110.2(16) . . . . ?
N2 C3 C3' N2' -21.7(9) . . . . ?
N2' N2 C3' C3 -126(3) . . . . ?
N2' N2 C3' C2 -68(4) . . . . ?
C3 N2 C3' C2 58(3) . . . . ?
C3 N2 C3' N2' 126(3) . . . . ?
C1 C2 C3' C3 -71(3) . . . . ?
C3 C2 C3' N2 -62(3) . . . . ?
C1 C2 C3' N2 -132(2) . . . . ?
C3 C2 C3' N2' -88(3) . . . . ?
C1 C2 C3' N2' -159.2(15) . . . . ?
C3 N2 N2' C3' -31.9(15) . . . . ?
C3' N2 N2' C3 31.9(15) . . . . ?
C3 C3' N2' N2 53(3) . . . . ?
C2 C3' N2' N2 125(4) . . . . ?
N2 C3' N2' C3 -53(3) . . . . ?
C2 C3' N2' C3 72(2) . . . . ?
C3' C3 N2' N2 -109(3) . . . . ?
C2 C3 N2' N2 -172(2) . . . . ?
C2 C3 N2' C3' -62.9(19) . . . . ?
N2 C3 N2' C3' 109(3) . . . . ?
