#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/67/2206791.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206791
loop_
_publ_author_name
'Soumhi, El Hassane'
'Saadoune, Ismael'
'Nahouane, Rachid'
'Driss, Ahmed'
_publ_section_title
;
 Bis(1,6-hexanediaminium) cyclotetraphosphate dihydrate
;
_journal_coeditor_code           SJ6127
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2847
_journal_page_last               o2849
_journal_paper_doi               10.1107/S1600536805024542
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         '2C6 H18 N2 2+ , O12 P4 4- , 2H2 O'
_chemical_formula_sum            'C12 H40 N4 O14 P4'
_chemical_formula_weight         588.36
_chemical_name_common            'C12 H36 N4 O12 P4 , 2H2O'
_chemical_name_systematic
;
Bis(1,6-hexanediaminium) cyclotetraphosphate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.90(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.676(3)
_cell_length_b                   19.118(6)
_cell_length_c                   13.882(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    546(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2554.4(13)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
'ATOMS for Windows (Dowty, 1995) and ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5890
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5566
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0362
_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)+(0.0485P)²+2.0372P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                4554
_reflns_number_total             5566
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj6127.cif
_cod_data_source_block           I
_cod_original_cell_volume        2554.2(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206791
_cod_database_fobs_code          2206791
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
P1 0.37604(5) 0.22109(3) 0.17914(4) 0.02037(12) Uani d . 1 P
P2 0.26907(5) 0.08844(3) 0.09225(4) 0.01963(12) Uani d . 1 P
P3 -0.02008(5) 0.13349(3) 0.11070(4) 0.02056(12) Uani d . 1 P
P4 0.08477(5) 0.27245(3) 0.17212(4) 0.02275(13) Uani d . 1 P
O11 0.48286(16) 0.23765(9) 0.11336(12) 0.0320(3) Uani d . 1 O
O21 0.40309(15) 0.24133(8) 0.28307(10) 0.0274(3) Uani d . 1 O
O12 0.27136(15) 0.12247(8) -0.00390(10) 0.0267(3) Uani d . 1 O
O22 0.32860(16) 0.01734(7) 0.10873(12) 0.0300(3) Uani d . 1 O
O13 -0.13558(16) 0.09450(9) 0.14686(12) 0.0348(4) Uani d . 1 O
O23 -0.03507(15) 0.16307(8) 0.01089(10) 0.0252(3) Uani d . 1 O
O14 -0.00051(18) 0.30751(8) 0.09092(12) 0.0366(4) Uani d . 1 O
O24 0.10670(17) 0.30707(8) 0.26836(11) 0.0323(4) Uani d . 1 O
OL12 0.34189(16) 0.13870(7) 0.17637(10) 0.0266(3) Uani d . 1 O
OL14 0.23270(15) 0.25563(7) 0.13208(10) 0.0237(3) Uani d . 1 O
OL23 0.11458(15) 0.08340(7) 0.12375(11) 0.0253(3) Uani d . 1 O
OL34 0.02556(15) 0.19512(8) 0.18858(10) 0.0265(3) Uani d . 1 O
N1 0.2364(2) 0.73036(10) 0.04833(15) 0.0276(4) Uani d . 1 N
N2 0.3424(2) 0.40175(11) 0.34598(15) 0.0287(4) Uani d . 1 N
N3 0.9509(2) 0.42017(11) 0.36055(15) 0.0293(4) Uani d . 1 N
N4 0.8492(2) 0.75284(11) 0.08496(16) 0.0318(4) Uani d . 1 N
C11 0.3395(2) 0.67269(12) 0.06278(18) 0.0307(5) Uani d . 1 C
C21 0.2720(3) 0.60639(13) 0.0922(2) 0.0355(5) Uani d . 1 C
C31 0.3776(3) 0.54779(12) 0.11740(19) 0.0360(5) Uani d . 1 C
C41 0.3089(3) 0.48172(14) 0.1505(2) 0.0393(6) Uani d . 1 C
C51 0.4115(3) 0.42320(14) 0.18039(19) 0.0410(6) Uani d . 1 C
C61 0.4597(3) 0.41940(13) 0.28756(18) 0.0338(5) Uani d . 1 C
C12 0.8576(3) 0.46014(15) 0.2882(2) 0.0372(5) Uani d . 1 C
C22 0.9334(3) 0.47839(15) 0.2014(2) 0.0412(6) Uani d . 1 C
C32 0.8463(4) 0.52106(17) 0.1251(2) 0.0526(7) Uani d . 1 C
C42 0.8298(3) 0.59833(15) 0.1530(2) 0.0464(6) Uani d . 1 C
C52 0.7363(3) 0.63724(17) 0.0772(2) 0.0524(7) Uani d D 1 C
C62 0.7192(3) 0.71329(15) 0.0966(2) 0.0421(6) Uani d . 1 C
OW1 0.2171(2) 0.18866(15) 0.69922(18) 0.0721(7) Uani d . 1 O
OW2 0.6355(2) 0.14395(11) 0.01614(14) 0.0382(4) Uani d . 1 O
H1W1 0.1483 0.2182 0.6661 0.050 Uiso d . 1 H
H2W1 0.3020 0.1847 0.6655 0.050 Uiso d . 1 H
H1W2 0.576(4) 0.1651(19) 0.052(3) 0.066(10) Uiso d . 1 H
H2W2 0.688(4) 0.1238(19) 0.057(3) 0.059(10) Uiso d . 1 H
H1N1 0.200(3) 0.7365(13) 0.104(2) 0.032(7) Uiso d . 1 H
H2N1 0.279(3) 0.7694(16) 0.033(2) 0.043(8) Uiso d . 1 H
H3N1 0.166(3) 0.7192(14) 0.005(2) 0.037(7) Uiso d . 1 H
H1N2 0.375(3) 0.3858(16) 0.400(2) 0.048(8) Uiso d . 1 H
H2N2 0.295(3) 0.4378(16) 0.361(2) 0.041(8) Uiso d . 1 H
H3N2 0.285(3) 0.3680(16) 0.317(2) 0.044(8) Uiso d . 1 H
H1N3 0.906(3) 0.4072(15) 0.408(2) 0.047(8) Uiso d . 1 H
H2N3 0.987(3) 0.3815(16) 0.333(2) 0.041(8) Uiso d . 1 H
H3N3 1.021(3) 0.4500(18) 0.388(2) 0.055(9) Uiso d . 1 H
H1N4 0.911(3) 0.7501(16) 0.136(2) 0.043(8) Uiso d . 1 H
H2N4 0.896(4) 0.7347(18) 0.032(3) 0.061(10) Uiso d . 1 H
H3N4 0.831(3) 0.7952(19) 0.075(2) 0.055(9) Uiso d . 1 H
H111 0.381(3) 0.6662(15) 0.007(2) 0.043(8) Uiso d . 1 H
H211 0.416(3) 0.6881(15) 0.111(2) 0.045(8) Uiso d . 1 H
H121 0.203(3) 0.5915(13) 0.0431(19) 0.028(6) Uiso d . 1 H
H221 0.220(3) 0.6151(16) 0.149(2) 0.055(9) Uiso d . 1 H
H131 0.422(3) 0.5356(14) 0.056(2) 0.038(7) Uiso d . 1 H
H231 0.452(3) 0.5610(17) 0.173(2) 0.055(9) Uiso d . 1 H
H141 0.265(3) 0.4969(18) 0.210(3) 0.065(10) Uiso d . 1 H
H241 0.238(3) 0.4669(17) 0.094(2) 0.059(9) Uiso d . 1 H
H151 0.497(3) 0.4291(16) 0.146(2) 0.053(9) Uiso d . 1 H
H251 0.366(3) 0.3770(18) 0.161(2) 0.063(10) Uiso d . 1 H
H161 0.532(3) 0.3839(16) 0.302(2) 0.044(8) Uiso d . 1 H
H261 0.501(3) 0.4627(17) 0.311(2) 0.052(9) Uiso d . 1 H
H112 0.826(3) 0.5011(17) 0.321(2) 0.055(9) Uiso d . 1 H
H212 0.782(3) 0.4334(15) 0.272(2) 0.042(8) Uiso d . 1 H
H122 1.018(4) 0.5090(19) 0.224(2) 0.068(10) Uiso d . 1 H
H222 0.959(4) 0.431(2) 0.169(3) 0.079(12) Uiso d . 1 H
H132 0.890(4) 0.512(2) 0.060(3) 0.093(13) Uiso d . 1 H
H232 0.758(4) 0.4961(18) 0.119(2) 0.065(10) Uiso d . 1 H
H142 0.922(3) 0.6219(17) 0.164(2) 0.055(9) Uiso d . 1 H
H242 0.782(4) 0.601(2) 0.214(3) 0.094(14) Uiso d . 1 H
H152 0.780(3) 0.6342(17) 0.0211(14) 0.050 Uiso d D 1 H
H252 0.6495(17) 0.6170(15) 0.068(2) 0.050 Uiso d D 1 H
H162 0.698(3) 0.7191(16) 0.161(2) 0.052(9) Uiso d . 1 H
H262 0.645(3) 0.7338(16) 0.046(2) 0.054(9) Uiso d . 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O11 P1 O21 118.48(9) y
O11 P1 OL12 110.42(9) y
O21 P1 OL12 107.00(8) y
O11 P1 OL14 106.75(9) y
O21 P1 OL14 110.11(8) y
OL12 P1 OL14 103.02(8) y
O22 P2 O12 119.84(9) y
O22 P2 OL23 105.12(8) y
O12 P2 OL23 111.81(8) y
O22 P2 OL12 107.42(9) y
O12 P2 OL12 110.03(9) y
OL23 P2 OL12 100.84(8) y
O13 P3 O23 120.27(9) y
O13 P3 OL23 107.08(9) y
O23 P3 OL23 109.28(8) y
O13 P3 OL34 107.65(9) y
O23 P3 OL34 109.67(8) y
OL23 P3 OL34 101.20(8) y
O24 P4 O14 119.90(10) y
O24 P4 OL34 107.53(9) y
O14 P4 OL34 110.11(9) y
O24 P4 OL14 110.32(9) y
O14 P4 OL14 105.69(9) y
OL34 P4 OL14 101.90(8) y
P1 OL12 P2 132.20(10) ?
P1 OL14 P4 134.09(9) ?
P2 OL23 P3 134.40(10) ?
P4 OL34 P3 130.20(10) ?
C11 N1 H1N1 108(2) ?
C11 N1 H2N1 109(2) ?
H1N1 N1 H2N1 109(2) ?
C11 N1 H3N1 112(2) ?
H1N1 N1 H3N1 106(2) ?
H2N1 N1 H3N1 113(3) ?
C61 N2 H1N2 109(2) ?
C61 N2 H2N2 113(2) ?
H1N2 N2 H2N2 104(3) ?
C61 N2 H3N2 112(2) ?
H1N2 N2 H3N2 107(3) ?
H2N2 N2 H3N2 111(3) ?
C12 N3 H1N3 110(2) ?
C12 N3 H2N3 111(2) ?
H1N3 N3 H2N3 109(3) ?
C12 N3 H3N3 109(2) ?
H1N3 N3 H3N3 105(3) ?
H2N3 N3 H3N3 112(3) ?
C62 N4 H1N4 113(2) ?
C62 N4 H2N4 112(2) ?
H1N4 N4 H2N4 105(3) ?
C62 N4 H3N4 110(2) ?
H1N4 N4 H3N4 108(3) ?
H2N4 N4 H3N4 109(3) ?
N1 C11 C21 111.0(2) y
N1 C11 H111 109(2) ?
C21 C11 H111 111(2) ?
N1 C11 H211 109(2) ?
C21 C11 H211 113(2) ?
H111 C11 H211 105(2) ?
C11 C21 C31 112.4(2) y
C11 C21 H121 111(2) ?
C31 C21 H121 110(2) ?
C11 C21 H221 110(2) ?
C31 C21 H221 109(2) ?
H121 C21 H221 104(2) ?
C41 C31 C21 112.0(2) y
C41 C31 H131 107(2) ?
C21 C31 H131 108(2) ?
C41 C31 H231 106(2) ?
C21 C31 H231 113(2) ?
H131 C31 H231 111(2) ?
C31 C41 C51 113.6(2) y
C31 C41 H141 104(2) ?
C51 C41 H141 108(2) ?
C31 C41 H241 106(2) ?
C51 C41 H241 112(2) ?
H141 C41 H241 114(3) ?
C61 C51 C41 115.4(2) y
C61 C51 H151 107(2) ?
C41 C51 H151 109(2) ?
C61 C51 H251 107(2) ?
C41 C51 H251 108(2) ?
H151 C51 H251 109(3) ?
N2 C61 C51 111.6(2) y
N2 C61 H161 107(2) ?
C51 C61 H161 112(2) ?
N2 C61 H261 109(2) ?
C51 C61 H261 111(2) ?
H161 C61 H261 105(2) ?
N3 C12 C22 110.2(2) y
N3 C12 H112 107(2) ?
C22 C12 H112 113(2) ?
N3 C12 H212 107(2) ?
C22 C12 H212 112(2) ?
H112 C12 H212 107(3) ?
C12 C22 C32 113.5(3) y
C12 C22 H122 109(2) ?
C32 C22 H122 106(2) ?
C12 C22 H222 107(2) ?
C32 C22 H222 108(2) ?
H122 C22 H222 114(3) ?
C22 C32 C42 113.8(3) y
C22 C32 H132 106(2) ?
C42 C32 H132 116(2) ?
C22 C32 H232 102(2) ?
C42 C32 H232 112(2) ?
H132 C32 H232 106(3) ?
C52 C42 C32 111.5(3) y
C52 C42 H142 110(2) ?
C32 C42 H142 111(2) ?
C52 C42 H242 105(2) ?
C32 C42 H242 109(2) ?
H142 C42 H242 109(3) ?
C62 C52 C42 115.1(3) y
C62 C52 H152 106(2) ?
C42 C52 H152 105(2) ?
C62 C52 H252 108(2) ?
C42 C52 H252 111(2) ?
H152 C52 H252 110(3) ?
C52 C62 N4 111.4(2) y
C52 C62 H162 109(2) ?
N4 C62 H162 108(2) ?
C52 C62 H262 109(2) ?
N4 C62 H262 106(2) ?
H162 C62 H262 113(3) ?
H1W1 OW1 H2W1 113 ?
H1W2 OW2 H2W2 102(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O11 1.482(2) y
P1 O21 1.491(2) y
P1 OL12 1.609(2) y
P1 OL14 1.613(2) y
P2 O22 1.485(2) y
P2 O12 1.487(2) y
P2 OL23 1.603(2) y
P2 OL12 1.617(2) y
P3 O13 1.474(2) y
P3 O23 1.490(2) y
P3 OL23 1.612(2) y
P3 OL34 1.629(2) y
P4 O24 1.487(2) y
P4 O14 1.486(2) y
P4 OL34 1.610(2) y
P4 OL14 1.620(2) y
N1 C11 1.487(3) y
N1 H1N1 0.89(3) ?
N1 H2N1 0.89(3) ?
N1 H3N1 0.89(3) ?
N2 C61 1.499(3) y
N2 H1N2 0.84(3) ?
N2 H2N2 0.86(3) ?
N2 H3N2 0.92(3) ?
N3 C12 1.491(3) y
N3 H1N3 0.87(3) ?
N3 H2N3 0.91(3) ?
N3 H3N3 0.94(3) ?
N4 C62 1.491(3) y
N4 H1N4 0.88(3) ?
N4 H2N4 0.97(4) ?
N4 H3N4 0.84(4) ?
C11 C21 1.501(3) y
C11 H111 0.92(3) ?
C11 H211 0.99(3) ?
C21 C31 1.532(3) y
C21 H121 0.94(3) ?
C21 H221 1.00(3) ?
C31 C41 1.520(4) y
C31 H131 1.03(3) ?
C31 H231 1.03(3) ?
C41 C51 1.524(4) y
C41 H141 1.01(3) ?
C41 H241 1.03(3) ?
C51 C61 1.514(4) y
C51 H151 1.00(3) ?
C51 H251 1.01(3) ?
C61 H161 0.98(3) ?
C61 H261 0.96(3) ?
C12 C22 1.514(4) y
C12 H112 0.97(3) ?
C12 H212 0.90(3) ?
C22 C32 1.521(4) y
C22 H122 1.03(4) ?
C22 H222 1.04(4) ?
C32 C42 1.540(4) y
C32 H132 1.05(4) ?
C32 H232 0.97(4) ?
C42 C52 1.511(4) y
C42 H142 1.00(3) ?
C42 H242 1.01(4) ?
C52 C62 1.491(4) y
C52 H152 0.920(10) ?
C52 H252 0.920(10) ?
C62 H162 0.94(3) ?
C62 H262 1.03(3) ?
OW1 H1W1 0.95 ?
OW1 H2W1 0.99 ?
OW2 H1W2 0.89(4) ?
OW2 H2W2 0.81(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
OW1 H1W1 O11 4_566 0.95 1.890 2.826(3) 166.5(2)
OW1 H2W1 O14 4_666 0.99 2.270 3.252(4) 171.8(2)
OW2 H1W2 O11 . 0.90(4) 1.90(4) 2.760(3) 160(4)
OW2 H2W2 O13 1_655 0.81(4) 2.09(4) 2.875(3) 163(4)
N1 H1N1 O21 2_555 0.89(3) 1.95(3) 2.827(3) 171(3)
N1 H2N1 OW2 3_665 0.89(4) 2.00(4) 2.888(3) 173(3)
N1 H3N1 O14 3_565 0.89(3) 2.03(3) 2.926(3) 178(3)
N2 H1N2 O23 4_666 0.84(4) 1.93(4) 2.761(3) 170(3)
N2 H2N2 O22 2_555 0.86(3) 2.01(4) 2.869(3) 175(3)
N2 H3N2 O24 . 0.92(4) 2.13(4) 3.022(3) 163(3)
N3 H1N3 O12 4_666 0.87(4) 1.95(4) 2.810(3) 168(3)
N3 H2N3 O24 1_655 0.91(3) 2.10(4) 2.997(3) 168(3)
N3 H3N3 O22 2_655 0.94(4) 1.94(4) 2.828(3) 157(3)
N4 H1N4 O21 2_655 0.88(4) 2.03(4) 2.871(3) 160(3)
N4 H2N4 O14 3_665 0.97(4) 2.22(4) 3.189(4) 179(3)
N4 H3N4 O12 3_665 0.84(4) 2.05(4) 2.836(3) 155(4)
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
O11 P1 OL12 P2 -66.84(16)
O21 P1 OL12 P2 162.93(13)
OL14 P1 OL12 P2 46.84(15)
O22 P2 OL12 P1 150.65(13)
O12 P2 OL12 P1 18.62(16)
OL23 P2 OL12 P1 -99.57(14)
O11 P1 OL14 P4 -165.27(13)
O21 P1 OL14 P4 -35.45(16)
OL12 P1 OL14 P4 78.39(14)
O24 P4 OL14 P1 46.85(16)
O14 P4 OL14 P1 177.79(12)
OL34 P4 OL14 P1 -67.12(14)
O22 P2 OL23 P3 -167.97(13)
O12 P2 OL23 P3 -36.42(17)
OL12 P2 OL23 P3 80.47(15)
O13 P3 OL23 P2 173.55(13)
O23 P3 OL23 P2 41.79(16)
OL34 P3 OL23 P2 -73.86(15)
O24 P4 OL34 P3 178.97(12)
O14 P4 OL34 P3 46.79(16)
OL14 P4 OL34 P3 -65.01(13)
O13 P3 OL34 P4 -147.01(12)
O23 P3 OL34 P4 -14.52(15)
OL23 P3 OL34 P4 100.83(13)
N1 C11 C21 C31 -174.3(2)
C11 C21 C31 C41 178.0(2)
C21 C31 C41 C51 -177.5(2)
C31 C41 C51 C61 94.5(3)
C41 C51 C61 N2 65.1(3)
N3 C12 C22 C32 -178.5(2)
C12 C22 C32 C42 75.4(4)
C22 C32 C42 C52 -177.0(3)
C32 C42 C52 C62 -177.6(3)
C42 C52 C62 N4 70.5(3)
