#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/66/7106618.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_7106618
loop_
_publ_author_name
'Jesse V. Gavette'
'Juven Lara'
'Orion B. Berryman'
'Lev N. Zakharov'
'Michael M. Haley'
'Darren W. Johnson'
_publ_section_title
;
 Lithium cation enhances anion binding in a tripodal phosphine oxide-based
 ditopic receptor
;
_journal_name_full               Chem.Commun.
_journal_page_first              7653
_journal_paper_doi               10.1039/c1cc12475g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C24 H49 N6 O12 P'
_chemical_formula_weight         644.66
_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           SHELXLTL
_cell_angle_alpha                93.405(3)
_cell_angle_beta                 109.288(3)
_cell_angle_gamma                111.239(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1651(19)
_cell_length_b                   13.264(2)
_cell_length_c                   13.360(2)
_cell_measurement_reflns_used    2286
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.95
_cell_measurement_theta_min      2.59
_cell_volume                     1704.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CBruker Apex CD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16644
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.9971
_exptl_absorpt_correction_T_min  0.9746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6003
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0561P)²+0.7124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                4435
_reflns_number_total             6003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12475g.txt
_cod_data_source_block           jgar1
_cod_original_cell_volume        1704.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106618
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
P1 P 0.84819(7) 0.31461(5) 0.35806(6) 0.02078(18) Uani 1 1 d . . .
O1 O 0.79518(18) 0.40025(14) 0.37382(15) 0.0269(4) Uani 1 1 d . . .
O2 O 1.01304(19) 0.19256(14) 0.56904(14) 0.0267(4) Uani 1 1 d . . .
O3 O 0.90563(19) 0.48285(16) 0.78565(17) 0.0380(5) Uani 1 1 d . . .
O4 O 0.8113(2) 0.31135(15) 0.67819(16) 0.0349(5) Uani 1 1 d . . .
O5 O 0.65707(18) 0.02562(14) 0.19109(14) 0.0258(4) Uani 1 1 d . . .
O6 O 1.20185(19) 0.08132(15) 0.43707(16) 0.0340(5) Uani 1 1 d . . .
O7 O 1.08805(19) 0.16956(15) 0.32517(15) 0.0283(5) Uani 1 1 d . . .
O8 O 0.72074(19) 0.40305(15) 0.08874(15) 0.0291(5) Uani 1 1 d . . .
O9 O 0.2864(2) -0.00543(15) 0.04560(16) 0.0369(5) Uani 1 1 d . . .
O10 O 0.3939(2) 0.16461(16) 0.15724(16) 0.0410(6) Uani 1 1 d . . .
N1 N 1.0501(2) 0.37018(18) 0.56054(17) 0.0225(5) Uani 1 1 d D . .
N2 N 1.0439(2) 0.40550(19) 0.76714(19) 0.0272(5) Uani 1 1 d D . .
N3 N 0.8033(2) 0.10159(17) 0.36531(18) 0.0216(5) Uani 1 1 d D . .
N4 N 0.9751(2) -0.00193(18) 0.34996(18) 0.0253(5) Uani 1 1 d D . .
N5 N 0.7071(2) 0.24167(18) 0.14219(17) 0.0235(5) Uani 1 1 d D . .
N6 N 0.4322(2) 0.13261(19) 0.00406(18) 0.0280(6) Uani 1 1 d D . .
C1 C 1.0282(3) 0.3549(2) 0.4458(2) 0.0222(6) Uani 1 1 d . . .
H1B H 1.0593 0.2974 0.4284 0.027 Uiso 1 1 calc R . .
H1C H 1.0860 0.4247 0.4315 0.027 Uiso 1 1 calc R . .
C2 C 1.0417(3) 0.2876(2) 0.6135(2) 0.0221(6) Uani 1 1 d . . .
C3 C 1.0729(3) 0.3142(2) 0.7332(2) 0.0282(7) Uani 1 1 d . . .
H3A H 1.0178 0.2476 0.7537 0.034 Uiso 1 1 calc R . .
H3B H 1.1722 0.3313 0.7734 0.034 Uiso 1 1 calc R . .
C4 C 0.9102(3) 0.3923(2) 0.7386(2) 0.0281(7) Uani 1 1 d . . .
C5 C 0.7712(3) 0.4865(2) 0.7781(3) 0.0371(8) Uani 1 1 d . . .
C6 C 0.6910(3) 0.3909(3) 0.8182(3) 0.0451(8) Uani 1 1 d . . .
H6A H 0.6613 0.3217 0.7681 0.068 Uiso 1 1 calc R . .
H6B H 0.6093 0.3999 0.8223 0.068 Uiso 1 1 calc R . .
H6C H 0.7503 0.3889 0.8903 0.068 Uiso 1 1 calc R . .
C7 C 0.6922(3) 0.4912(3) 0.6637(3) 0.0472(9) Uani 1 1 d . . .
H7A H 0.6622 0.4208 0.6154 0.071 Uiso 1 1 calc R . .
H7B H 0.7524 0.5511 0.6404 0.071 Uiso 1 1 calc R . .
H7C H 0.6106 0.5048 0.6610 0.071 Uiso 1 1 calc R . .
C8 C 0.8188(4) 0.5953(3) 0.8546(4) 0.0699(13) Uani 1 1 d . . .
H8A H 0.8705 0.6565 0.8273 0.105 Uiso 1 1 calc R . .
H8B H 0.8789 0.5943 0.9268 0.105 Uiso 1 1 calc R . .
H8C H 0.7377 0.6051 0.8591 0.105 Uiso 1 1 calc R . .
C9 C 0.7477(3) 0.1817(2) 0.3811(2) 0.0230(6) Uani 1 1 d . . .
H9A H 0.7500 0.1908 0.4559 0.028 Uiso 1 1 calc R . .
H9B H 0.6498 0.1547 0.3305 0.028 Uiso 1 1 calc R . .
C10 C 0.7611(3) 0.0361(2) 0.2700(2) 0.0209(6) Uani 1 1 d . . .
C11 C 0.8482(3) -0.0252(2) 0.2583(2) 0.0259(6) Uani 1 1 d . . .
H11A H 0.7900 -0.1054 0.2424 0.031 Uiso 1 1 calc R . .
H11B H 0.8726 -0.0083 0.1946 0.031 Uiso 1 1 calc R . .
C12 C 1.0899(3) 0.0910(2) 0.3673(2) 0.0246(6) Uani 1 1 d . . .
C13 C 1.3388(3) 0.1764(2) 0.4875(2) 0.0307(7) Uani 1 1 d . . .
C14 C 1.3281(3) 0.2584(3) 0.5634(3) 0.0490(9) Uani 1 1 d . . .
H14A H 1.2680 0.2920 0.5215 0.074 Uiso 1 1 calc R . .
H14B H 1.4207 0.3160 0.6051 0.074 Uiso 1 1 calc R . .
H14C H 1.2886 0.2204 0.6131 0.074 Uiso 1 1 calc R . .
C15 C 1.3899(3) 0.2278(3) 0.4033(3) 0.0414(8) Uani 1 1 d . . .
H15A H 1.3301 0.2631 0.3644 0.062 Uiso 1 1 calc R . .
H15B H 1.3873 0.1704 0.3520 0.062 Uiso 1 1 calc R . .
H15C H 1.4854 0.2834 0.4391 0.062 Uiso 1 1 calc R . .
C16 C 1.4308(3) 0.1218(3) 0.5480(3) 0.0526(10) Uani 1 1 d . . .
H16A H 1.3972 0.0885 0.6024 0.079 Uiso 1 1 calc R . .
H16B H 1.5263 0.1772 0.5840 0.079 Uiso 1 1 calc R . .
H16C H 1.4283 0.0642 0.4969 0.079 Uiso 1 1 calc R . .
C17 C 0.8473(3) 0.2855(2) 0.2227(2) 0.0236(6) Uani 1 1 d . . .
H17A H 0.9044 0.3542 0.2063 0.028 Uiso 1 1 calc R . .
H17B H 0.8887 0.2314 0.2198 0.028 Uiso 1 1 calc R . .
C18 C 0.6545(3) 0.3047(2) 0.0831(2) 0.0228(6) Uani 1 1 d . . .
C19 C 0.5046(3) 0.2486(2) 0.0047(2) 0.0280(7) Uani 1 1 d . . .
H19A H 0.4527 0.2894 0.0217 0.034 Uiso 1 1 calc R . .
H19B H 0.5021 0.2553 -0.0693 0.034 Uiso 1 1 calc R . .
C20 C 0.3724(3) 0.1026(2) 0.0765(2) 0.0293(7) Uani 1 1 d . . .
C21 C 0.2240(3) -0.0650(2) 0.1182(2) 0.0319(7) Uani 1 1 d . . .
C22 C 0.3378(3) -0.0642(3) 0.2191(3) 0.0430(8) Uani 1 1 d . . .
H22A H 0.3914 0.0112 0.2620 0.065 Uiso 1 1 calc R . .
H22B H 0.3992 -0.0909 0.1984 0.065 Uiso 1 1 calc R . .
H22C H 0.2964 -0.1126 0.2621 0.065 Uiso 1 1 calc R . .
C23 C 0.1391(4) -0.1807(3) 0.0495(3) 0.0518(10) Uani 1 1 d . . .
H23A H 0.0661 -0.1793 -0.0153 0.078 Uiso 1 1 calc R . .
H23B H 0.0967 -0.2299 0.0915 0.078 Uiso 1 1 calc R . .
H23C H 0.1996 -0.2077 0.0279 0.078 Uiso 1 1 calc R . .
C24 C 0.1307(3) -0.0170(3) 0.1434(3) 0.0440(8) Uani 1 1 d . . .
H24A H 0.0590 -0.0193 0.0757 0.066 Uiso 1 1 calc R . .
H24B H 0.1861 0.0597 0.1828 0.066 Uiso 1 1 calc R . .
H24C H 0.0865 -0.0603 0.1882 0.066 Uiso 1 1 calc R . .
O1S O 0.5333(2) 0.40208(18) 0.25533(19) 0.0401(5) Uani 1 1 d D . .
O2S O 0.5843(3) 0.5568(3) 0.1216(3) 0.0699(9) Uani 1 1 d D . .
H1N H 1.089(3) 0.4469(16) 0.598(2) 0.053(10) Uiso 1 1 d D . .
H2N H 1.119(3) 0.470(2) 0.820(2) 0.051(10) Uiso 1 1 d D . .
H3N H 0.887(2) 0.105(2) 0.420(2) 0.043(9) Uiso 1 1 d D . .
H4N H 0.987(3) -0.0635(19) 0.381(2) 0.039(9) Uiso 1 1 d D . .
H5N H 0.648(3) 0.1653(15) 0.134(2) 0.036(8) Uiso 1 1 d D . .
H6N H 0.409(3) 0.0776(19) -0.0578(18) 0.032(8) Uiso 1 1 d D . .
H1S H 0.623(2) 0.406(3) 0.299(3) 0.073(12) Uiso 1 1 d D . .
H2S H 0.476(4) 0.3257(18) 0.220(3) 0.092(15) Uiso 1 1 d D . .
H3S H 0.557(4) 0.501(3) 0.163(3) 0.102(16) Uiso 1 1 d D . .
H4S H 0.610(5) 0.522(4) 0.070(3) 0.13(2) Uiso 1 1 d D . .
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
O1 P1 C1 112.71(11) . . ?
O1 P1 C17 114.27(12) . . ?
C1 P1 C17 103.57(12) . . ?
O1 P1 C9 112.72(12) . . ?
C1 P1 C9 107.45(12) . . ?
C17 P1 C9 105.37(12) . . ?
C4 O3 C5 121.3(2) . . ?
C12 O6 C13 122.2(2) . . ?
C20 O9 C21 121.4(2) . . ?
C2 N1 C1 121.8(2) . . ?
C2 N1 H1N 122.0(19) . . ?
C1 N1 H1N 115.0(19) . . ?
C4 N2 C3 119.0(2) . . ?
C4 N2 H2N 120.7(19) . . ?
C3 N2 H2N 119.5(19) . . ?
C10 N3 C9 123.0(2) . . ?
C10 N3 H3N 116.4(18) . . ?
C9 N3 H3N 119.3(18) . . ?
C12 N4 C11 120.0(2) . . ?
C12 N4 H4N 118.4(17) . . ?
C11 N4 H4N 117.7(17) . . ?
C18 N5 C17 122.4(2) . . ?
C18 N5 H5N 119.0(17) . . ?
C17 N5 H5N 118.5(17) . . ?
C20 N6 C19 120.6(2) . . ?
C20 N6 H6N 119.0(17) . . ?
C19 N6 H6N 119.0(17) . . ?
N1 C1 P1 112.80(18) . . ?
N1 C1 H1B 109.0 . . ?
P1 C1 H1B 109.0 . . ?
N1 C1 H1C 109.0 . . ?
P1 C1 H1C 109.0 . . ?
H1B C1 H1C 107.8 . . ?
O2 C2 N1 122.7(2) . . ?
O2 C2 C3 120.0(2) . . ?
N1 C2 C3 117.2(2) . . ?
N2 C3 C2 115.0(2) . . ?
N2 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
N2 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
O4 C4 N2 124.2(3) . . ?
O4 C4 O3 126.2(3) . . ?
N2 C4 O3 109.6(2) . . ?
O3 C5 C7 109.4(2) . . ?
O3 C5 C6 110.4(3) . . ?
C7 C5 C6 113.5(3) . . ?
O3 C5 C8 102.1(2) . . ?
C7 C5 C8 110.3(3) . . ?
C6 C5 C8 110.6(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 P1 110.68(18) . . ?
N3 C9 H9A 109.5 . . ?
P1 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
O5 C10 N3 123.2(2) . . ?
O5 C10 C11 119.3(2) . . ?
N3 C10 C11 117.4(2) . . ?
N4 C11 C10 116.8(2) . . ?
N4 C11 H11A 108.1 . . ?
C10 C11 H11A 108.1 . . ?
N4 C11 H11B 108.1 . . ?
C10 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
O7 C12 O6 126.8(2) . . ?
O7 C12 N4 123.9(2) . . ?
O6 C12 N4 109.4(2) . . ?
O6 C13 C14 108.7(2) . . ?
O6 C13 C15 111.8(2) . . ?
C14 C13 C15 112.3(3) . . ?
O6 C13 C16 102.0(2) . . ?
C14 C13 C16 111.8(3) . . ?
C15 C13 C16 109.8(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 P1 110.80(18) . . ?
N5 C17 H17A 109.5 . . ?
P1 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
P1 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
O8 C18 N5 123.9(2) . . ?
O8 C18 C19 119.4(2) . . ?
N5 C18 C19 116.7(2) . . ?
N6 C19 C18 116.3(2) . . ?
N6 C19 H19A 108.2 . . ?
C18 C19 H19A 108.2 . . ?
N6 C19 H19B 108.2 . . ?
C18 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
O10 C20 N6 124.5(3) . . ?
O10 C20 O9 125.7(3) . . ?
N6 C20 O9 109.7(2) . . ?
O9 C21 C24 111.0(2) . . ?
O9 C21 C23 101.9(2) . . ?
C24 C21 C23 110.5(3) . . ?
O9 C21 C22 109.5(2) . . ?
C24 C21 C22 112.6(3) . . ?
C23 C21 C22 110.9(3) . . ?
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 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H1S O1S H2S 107(3) . . ?
H3S O2S H4S 104(4) . . ?
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 O1 1.4920(18) . ?
P1 C1 1.814(3) . ?
P1 C17 1.823(3) . ?
P1 C9 1.822(3) . ?
O2 C2 1.240(3) . ?
O3 C4 1.347(3) . ?
O3 C5 1.490(3) . ?
O4 C4 1.214(3) . ?
O5 C10 1.239(3) . ?
O6 C12 1.345(3) . ?
O6 C13 1.484(3) . ?
O7 C12 1.217(3) . ?
O8 C18 1.228(3) . ?
O9 C20 1.348(3) . ?
O9 C21 1.480(3) . ?
O10 C20 1.215(3) . ?
N1 C2 1.331(3) . ?
N1 C1 1.459(3) . ?
N1 H1N 0.975(18) . ?
N2 C4 1.352(3) . ?
N2 C3 1.447(3) . ?
N2 H2N 0.977(18) . ?
N3 C10 1.332(3) . ?
N3 C9 1.448(3) . ?
N3 H3N 0.961(17) . ?
N4 C12 1.357(3) . ?
N4 C11 1.448(3) . ?
N4 H4N 0.969(17) . ?
N5 C18 1.339(3) . ?
N5 C17 1.449(3) . ?
N5 H5N 0.962(17) . ?
N6 C20 1.350(4) . ?
N6 C19 1.453(3) . ?
N6 H6N 0.967(17) . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C2 C3 1.509(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C7 1.510(5) . ?
C5 C6 1.507(4) . ?
C5 C8 1.523(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.513(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.507(4) . ?
C13 C15 1.513(4) . ?
C13 C16 1.514(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.516(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C24 1.515(4) . ?
C21 C23 1.516(4) . ?
C21 C22 1.513(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1S H1S 0.959(19) . ?
O1S H2S 0.964(19) . ?
O2S H3S 0.968(19) . ?
O2S H4S 0.975(19) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O1 0.975(18) 1.90(2) 2.810(3) 154(3) 2_766
N2 H2N O8 0.977(18) 1.910(19) 2.882(3) 172(3) 2_766
N3 H3N O2 0.961(17) 1.99(2) 2.775(3) 137(2) .
N3 H3N N4 0.961(17) 2.31(3) 2.782(3) 109(2) .
N4 H4N O2 0.969(17) 1.874(18) 2.838(3) 173(3) 2_756
N5 H5N O5 0.962(17) 2.07(2) 2.873(3) 140(2) .
N6 H6N O5 0.967(17) 1.923(18) 2.883(3) 172(2) 2_655
O1S H1S O1 0.959(19) 1.88(2) 2.838(3) 174(3) .
O1S H2S O10 0.964(19) 1.99(2) 2.945(3) 169(4) .
O2S H3S O1S 0.968(19) 1.87(2) 2.826(4) 171(4) .
O2S H4S O8 0.975(19) 2.31(4) 3.043(4) 131(4) .
O2S H4S O2S 0.975(19) 2.59(5) 3.114(7) 114(4) 2_665
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
C2 N1 C1 P1 90.0(3) . . . . ?
O1 P1 C1 N1 62.5(2) . . . . ?
C17 P1 C1 N1 -173.47(18) . . . . ?
C9 P1 C1 N1 -62.3(2) . . . . ?
C1 N1 C2 O2 -1.1(4) . . . . ?
C1 N1 C2 C3 177.2(2) . . . . ?
C4 N2 C3 C2 70.5(3) . . . . ?
O2 C2 C3 N2 -153.4(2) . . . . ?
N1 C2 C3 N2 28.2(3) . . . . ?
C3 N2 C4 O4 -6.3(4) . . . . ?
C3 N2 C4 O3 174.8(2) . . . . ?
C5 O3 C4 O4 7.8(4) . . . . ?
C5 O3 C4 N2 -173.3(2) . . . . ?
C4 O3 C5 C7 -70.7(3) . . . . ?
C4 O3 C5 C6 54.9(4) . . . . ?
C4 O3 C5 C8 172.4(3) . . . . ?
C10 N3 C9 P1 -90.1(3) . . . . ?
O1 P1 C9 N3 -179.79(17) . . . . ?
C1 P1 C9 N3 -55.0(2) . . . . ?
C17 P1 C9 N3 55.0(2) . . . . ?
C9 N3 C10 O5 -11.5(4) . . . . ?
C9 N3 C10 C11 166.8(2) . . . . ?
C12 N4 C11 C10 -79.2(3) . . . . ?
O5 C10 C11 N4 174.6(2) . . . . ?
N3 C10 C11 N4 -3.8(4) . . . . ?
C13 O6 C12 O7 10.9(4) . . . . ?
C13 O6 C12 N4 -168.8(2) . . . . ?
C11 N4 C12 O7 16.4(4) . . . . ?
C11 N4 C12 O6 -163.8(2) . . . . ?
C12 O6 C13 C14 67.4(3) . . . . ?
C12 O6 C13 C15 -57.1(3) . . . . ?
C12 O6 C13 C16 -174.4(3) . . . . ?
C18 N5 C17 P1 98.5(3) . . . . ?
O1 P1 C17 N5 -62.4(2) . . . . ?
C1 P1 C17 N5 174.61(18) . . . . ?
C9 P1 C17 N5 61.9(2) . . . . ?
C17 N5 C18 O8 2.7(4) . . . . ?
C17 N5 C18 C19 -177.9(2) . . . . ?
C20 N6 C19 C18 84.1(3) . . . . ?
O8 C18 C19 N6 -178.8(2) . . . . ?
N5 C18 C19 N6 1.7(4) . . . . ?
C19 N6 C20 O10 -13.8(4) . . . . ?
C19 N6 C20 O9 166.2(2) . . . . ?
C21 O9 C20 O10 -9.8(5) . . . . ?
C21 O9 C20 N6 170.2(2) . . . . ?
C20 O9 C21 C24 62.8(3) . . . . ?
C20 O9 C21 C23 -179.6(3) . . . . ?
C20 O9 C21 C22 -62.1(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653311
