#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:17:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180498 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/67/7216721.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_7216721
loop_
_publ_author_name
'Singh, Udai P.'
'Narang, Shikha'
_publ_section_title
;
 A supramolecular approach towards the construction of molecular salts
 using phosphonic acid and pyrazole
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7777
_journal_paper_doi               10.1039/C4CE00484A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'C8 H11 O6 P2, 0.5(C8 H10 O6 P2), C11 H18 N4, 0.4(H2O)'
_chemical_formula_sum            'C23 H34.8 N4 O9.4 P3'
_chemical_formula_weight         610.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.766(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3768(9)
_cell_length_b                   21.2361(15)
_cell_length_c                   12.4255(9)
_cell_measurement_reflns_used    145
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      1.82
_cell_volume                     2949.1(4)
_computing_cell_refinement       'Bruker kappa Apex'
_computing_data_collection       'Bruker kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XSHELL'
_computing_publication_material  'Bruker XSHELL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD 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  0.0917
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35500
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1281.4
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0581
_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)+(0.1000P)²+0.0093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                3066
_reflns_number_total             6042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00484a2.cif
_cod_data_source_block           DPA_MBPz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7216721--7216726.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7216721
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
P3 P 0.21627(8) 0.03248(4) 0.63731(8) 0.0381(3) Uani 1 1 d .
P2 P 0.96075(9) 0.33810(5) 0.93410(10) 0.0475(3) Uani 1 1 d .
P1 P 0.29082(9) 0.21224(5) 0.87688(9) 0.0462(3) Uani 1 1 d .
O1 O 0.3500(2) 0.16317(11) 0.9536(2) 0.0510(7) Uani 1 1 d .
O2 O 0.2983(3) 0.19739(12) 0.7554(2) 0.0599(8) Uani 1 1 d .
H2E H 0.2878 0.1596 0.7440 0.090 Uiso 1 1 calc R
O3 O 0.1594(2) 0.22225(13) 0.8842(3) 0.0666(9) Uani 1 1 d .
H3E H 0.1497 0.2586 0.9029 0.100 Uiso 1 1 calc R
O4 O 1.0907(2) 0.32415(12) 0.9361(3) 0.0715(9) Uani 1 1 d .
O5 O 0.9419(3) 0.37000(14) 1.0429(2) 0.0672(9) Uani 1 1 d .
H5E H 0.9893 0.3992 1.0578 0.101 Uiso 1 1 calc R
O6 O 0.9058(2) 0.37753(11) 0.8370(2) 0.0551(8) Uani 1 1 d .
O7 O 0.2970(2) 0.07829(12) 0.7073(2) 0.0513(7) Uani 1 1 d .
O8 O 0.2521(2) -0.03409(11) 0.6872(2) 0.0509(7) Uani 1 1 d .
H8E H 0.1982 -0.0592 0.6654 0.076 Uiso 1 1 calc R
O9 O 0.0838(2) 0.04328(12) 0.6293(2) 0.0476(7) Uani 1 1 d .
N3 N 0.9651(3) -0.00223(16) 0.7745(3) 0.0528(9) Uani 1 1 d .
H3D H 1.0028 0.0181 0.7316 0.063 Uiso 1 1 calc R
N4 N 0.9604(3) -0.06478(16) 0.7823(3) 0.0502(9) Uani 1 1 d .
H4D H 0.9946 -0.0910 0.7454 0.060 Uiso 1 1 calc R
N1 N 0.5201(3) 0.08699(14) 0.9241(3) 0.0472(8) Uani 1 1 d .
H1D H 0.4785 0.1198 0.9329 0.057 Uiso 1 1 calc R
N2 N 0.4896(3) 0.04280(15) 0.8476(3) 0.0490(9) Uani 1 1 d .
H2D H 0.4241 0.0423 0.8001 0.059 Uiso 1 1 calc R
C17 C 0.6835(4) 0.11279(19) 1.0773(3) 0.0610(12) Uani 1 1 d .
H17A H 0.7438 0.1384 1.0543 0.092 Uiso 1 1 calc R
H17B H 0.7195 0.0869 1.1379 0.092 Uiso 1 1 calc R
H17C H 0.6240 0.1394 1.0994 0.092 Uiso 1 1 calc R
C16 C 0.6260(3) 0.07187(17) 0.9845(3) 0.0397(9) Uani 1 1 d .
C15 C 0.6649(3) 0.01664(16) 0.9436(3) 0.0357(9) Uani 1 1 d .
C14 C 0.5754(3) -0.00046(17) 0.8559(3) 0.0428(10) Uani 1 1 d .
C13 C 0.5662(4) -0.0552(2) 0.7807(3) 0.0599(12) Uani 1 1 d .
H13B H 0.4861 -0.0579 0.7393 0.090 Uiso 1 1 calc R
H13C H 0.5850 -0.0931 0.8225 0.090 Uiso 1 1 calc R
H13A H 0.6213 -0.0501 0.7316 0.090 Uiso 1 1 calc R
C18 C 0.7786(3) -0.01821(17) 0.9836(3) 0.0422(9) Uani 1 1 d .
H18B H 0.7594 -0.0599 1.0071 0.051 Uiso 1 1 calc R
H18A H 0.8233 0.0036 1.0468 0.051 Uiso 1 1 calc R
C19 C 0.8930(5) 0.09303(19) 0.8518(4) 0.0720(14) Uani 1 1 d .
H19C H 0.9570 0.1127 0.8237 0.108 Uiso 1 1 calc R
H19A H 0.8980 0.1046 0.9272 0.108 Uiso 1 1 calc R
H19B H 0.8177 0.1067 0.8101 0.108 Uiso 1 1 calc R
C20 C 0.9027(3) 0.02384(18) 0.8430(3) 0.0444(10) Uani 1 1 d .
C21 C 0.8565(3) -0.02461(17) 0.8983(3) 0.0377(9) Uani 1 1 d .
C22 C 0.8939(3) -0.08028(18) 0.8566(3) 0.0431(10) Uani 1 1 d .
C23 C 0.8709(4) -0.14782(18) 0.8803(4) 0.0646(13) Uani 1 1 d .
H23A H 0.9055 -0.1744 0.8321 0.097 Uiso 1 1 calc R
H23C H 0.7862 -0.1551 0.8692 0.097 Uiso 1 1 calc R
H23B H 0.9062 -0.1573 0.9549 0.097 Uiso 1 1 calc R
C1 C 0.3652(3) 0.28686(17) 0.9029(4) 0.0539(11) Uani 1 1 d .
H1B H 0.3321 0.3159 0.8449 0.065 Uiso 1 1 calc R
H1A H 0.3488 0.3037 0.9711 0.065 Uiso 1 1 calc R
C2 C 0.4984(3) 0.28351(16) 0.9102(3) 0.0444(10) Uani 1 1 d .
C7 C 0.5747(4) 0.28289(18) 1.0100(3) 0.0491(10) Uani 1 1 d .
H7 H 0.5435 0.2857 1.0738 0.059 Uiso 1 1 calc R
C6 C 0.6969(4) 0.27811(18) 1.0170(4) 0.0513(11) Uani 1 1 d .
H6 H 0.7466 0.2786 1.0856 0.062 Uiso 1 1 calc R
C5 C 0.7467(3) 0.27267(16) 0.9251(3) 0.0435(10) Uani 1 1 d .
C4 C 0.6702(4) 0.2745(2) 0.8242(4) 0.0598(12) Uani 1 1 d .
H4 H 0.7016 0.2719 0.7603 0.072 Uiso 1 1 calc R
C3 C 0.5477(4) 0.2801(2) 0.8173(4) 0.0579(12) Uani 1 1 d .
H3 H 0.4980 0.2817 0.7488 0.069 Uiso 1 1 calc R
C8 C 0.8792(3) 0.26573(17) 0.9323(4) 0.0542(11) Uani 1 1 d .
H8A H 0.8930 0.2409 0.8703 0.065 Uiso 1 1 calc R
H8B H 0.9113 0.2423 0.9983 0.065 Uiso 1 1 calc R
C9 C 0.2499(3) 0.03160(18) 0.5029(3) 0.0461(10) Uani 1 1 d .
H9A H 0.1984 0.0012 0.4588 0.055 Uiso 1 1 calc R
H9B H 0.2320 0.0727 0.4698 0.055 Uiso 1 1 calc R
C12 C 0.4112(4) -0.04409(18) 0.4699(3) 0.0480(10) Uani 1 1 d .
H12 H 0.3525 -0.0746 0.4498 0.058 Uiso 1 1 calc R
C10 C 0.3787(3) 0.01543(17) 0.5004(3) 0.0392(9) Uani 1 1 d .
C11 C 0.4703(4) 0.05855(18) 0.5309(3) 0.0467(10) Uani 1 1 d .
H11 H 0.4516 0.0986 0.5527 0.056 Uiso 1 1 calc R
O10 O 0.9677(9) 0.2224(4) 0.7076(8) 0.101(5) Uiso 0.395(10) 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
O7 P3 O9 115.82(15) .
O7 P3 O8 105.67(15) .
O9 P3 O8 110.24(14) .
O7 P3 C9 109.58(17) .
O9 P3 C9 109.05(16) .
O8 P3 C9 106.01(17) .
O4 P2 O6 112.53(18) .
O4 P2 O5 111.37(18) .
O6 P2 O5 110.40(17) .
O4 P2 C8 109.66(16) .
O6 P2 C8 109.27(18) .
O5 P2 C8 103.19(19) .
O1 P1 O3 112.96(17) .
O1 P1 O2 112.27(15) .
O3 P1 O2 108.43(19) .
O1 P1 C1 111.17(18) .
O3 P1 C1 107.43(17) .
O2 P1 C1 104.10(19) .
P1 O2 H2E 109.5 .
P1 O3 H3E 109.5 .
P2 O5 H5E 109.5 .
P3 O8 H8E 109.5 .
C20 N3 N4 109.6(3) .
C20 N3 H3D 125.2 .
N4 N3 H3D 125.2 .
N3 N4 C22 109.3(3) .
N3 N4 H4D 125.4 .
C22 N4 H4D 125.4 .
C16 N1 N2 108.6(3) .
C16 N1 H1D 125.7 .
N2 N1 H1D 125.7 .
C14 N2 N1 109.9(3) .
C14 N2 H2D 125.0 .
N1 N2 H2D 125.0 .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
N1 C16 C15 108.3(3) .
N1 C16 C17 120.9(3) .
C15 C16 C17 130.8(4) .
C16 C15 C14 105.7(3) .
C16 C15 C18 127.9(3) .
C14 C15 C18 126.3(3) .
N2 C14 C15 107.4(3) .
N2 C14 C13 121.9(4) .
C15 C14 C13 130.8(3) .
C14 C13 H13B 109.5 .
C14 C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C14 C13 H13A 109.5 .
H13B C13 H13A 109.5 .
H13C C13 H13A 109.5 .
C15 C18 C21 113.4(3) .
C15 C18 H18B 108.9 .
C21 C18 H18B 108.9 .
C15 C18 H18A 108.9 .
C21 C18 H18A 108.9 .
H18B C18 H18A 107.7 .
C20 C19 H19C 109.5 .
C20 C19 H19A 109.5 .
H19C C19 H19A 109.5 .
C20 C19 H19B 109.5 .
H19C C19 H19B 109.5 .
H19A C19 H19B 109.5 .
N3 C20 C21 107.7(3) .
N3 C20 C19 121.2(4) .
C21 C20 C19 131.1(4) .
C22 C21 C20 106.0(3) .
C22 C21 C18 126.8(3) .
C20 C21 C18 127.2(3) .
N4 C22 C21 107.4(3) .
N4 C22 C23 120.9(4) .
C21 C22 C23 131.7(4) .
C22 C23 H23A 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
H23C C23 H23B 109.5 .
C2 C1 P1 113.9(3) .
C2 C1 H1B 108.8 .
P1 C1 H1B 108.8 .
C2 C1 H1A 108.8 .
P1 C1 H1A 108.8 .
H1B C1 H1A 107.7 .
C7 C2 C3 117.9(4) .
C7 C2 C1 120.9(4) .
C3 C2 C1 121.1(4) .
C2 C7 C6 121.1(4) .
C2 C7 H7 119.4 .
C6 C7 H7 119.4 .
C5 C6 C7 121.4(4) .
C5 C6 H6 119.3 .
C7 C6 H6 119.3 .
C6 C5 C4 117.7(4) .
C6 C5 C8 121.7(4) .
C4 C5 C8 120.6(4) .
C3 C4 C5 120.8(4) .
C3 C4 H4 119.6 .
C5 C4 H4 119.6 .
C2 C3 C4 121.0(4) .
C2 C3 H3 119.5 .
C4 C3 H3 119.5 .
C5 C8 P2 115.4(3) .
C5 C8 H8A 108.4 .
P2 C8 H8A 108.4 .
C5 C8 H8B 108.4 .
P2 C8 H8B 108.4 .
H8A C8 H8B 107.5 .
C10 C9 P3 113.6(3) .
C10 C9 H9A 108.9 .
P3 C9 H9A 108.9 .
C10 C9 H9B 108.9 .
P3 C9 H9B 108.9 .
H9A C9 H9B 107.7 .
C11 C12 C10 120.8(3) 3_656
C11 C12 H12 119.6 3_656
C10 C12 H12 119.6 .
C11 C10 C12 116.8(3) .
C11 C10 C9 121.8(3) .
C12 C10 C9 121.4(3) .
C12 C11 C10 122.4(4) 3_656
C12 C11 H11 118.8 3_656
C10 C11 H11 118.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P3 O7 1.499(3) .
P3 O9 1.510(3) .
P3 O8 1.567(2) .
P3 C9 1.782(4) .
P2 O4 1.504(3) .
P2 O6 1.505(3) .
P2 O5 1.562(3) .
P2 C8 1.793(4) .
P1 O1 1.486(3) .
P1 O3 1.529(3) .
P1 O2 1.559(3) .
P1 C1 1.797(4) .
O2 H2E 0.8200 .
O3 H3E 0.8200 .
O5 H5E 0.8200 .
O8 H8E 0.8200 .
N3 C20 1.327(5) .
N3 N4 1.334(4) .
N3 H3D 0.8600 .
N4 C22 1.340(5) .
N4 H4D 0.8600 .
N1 C16 1.334(4) .
N1 N2 1.334(4) .
N1 H1D 0.8600 .
N2 C14 1.331(4) .
N2 H2D 0.8600 .
C17 C16 1.493(5) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C16 C15 1.384(5) .
C15 C14 1.393(5) .
C15 C18 1.492(5) .
C14 C13 1.483(5) .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C13 H13A 0.9600 .
C18 C21 1.510(5) .
C18 H18B 0.9700 .
C18 H18A 0.9700 .
C19 C20 1.479(5) .
C19 H19C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C20 C21 1.393(5) .
C21 C22 1.389(5) .
C22 C23 1.497(5) .
C23 H23A 0.9600 .
C23 H23C 0.9600 .
C23 H23B 0.9600 .
C1 C2 1.502(5) .
C1 H1B 0.9700 .
C1 H1A 0.9700 .
C2 C7 1.375(5) .
C2 C3 1.375(5) .
C7 C6 1.381(5) .
C7 H7 0.9300 .
C6 C5 1.371(5) .
C6 H6 0.9300 .
C5 C4 1.387(6) .
C5 C8 1.501(5) .
C4 C3 1.386(5) .
C4 H4 0.9300 .
C3 H3 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.512(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C12 C11 1.385(5) 3_656
C12 C10 1.389(5) .
C12 H12 0.9300 .
C10 C11 1.386(5) .
C11 C12 1.385(5) 3_656
C11 H11 0.9300 .
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_4
C20 N3 N4 C22 0.2(4) . .
C16 N1 N2 C14 -1.3(4) . .
N2 N1 C16 C15 1.1(4) . .
N2 N1 C16 C17 -179.9(3) . .
N1 C16 C15 C14 -0.5(4) . .
C17 C16 C15 C14 -179.4(4) . .
N1 C16 C15 C18 179.5(3) . .
C17 C16 C15 C18 0.6(6) . .
N1 N2 C14 C15 0.9(4) . .
N1 N2 C14 C13 -179.6(4) . .
C16 C15 C14 N2 -0.2(4) . .
C18 C15 C14 N2 179.8(3) . .
C16 C15 C14 C13 -179.7(4) . .
C18 C15 C14 C13 0.3(7) . .
C16 C15 C18 C21 -119.9(4) . .
C14 C15 C18 C21 60.1(5) . .
N4 N3 C20 C21 0.5(4) . .
N4 N3 C20 C19 179.8(4) . .
N3 C20 C21 C22 -1.0(4) . .
C19 C20 C21 C22 179.9(4) . .
N3 C20 C21 C18 -179.3(3) . .
C19 C20 C21 C18 1.6(7) . .
C15 C18 C21 C22 -119.9(4) . .
C15 C18 C21 C20 58.0(5) . .
N3 N4 C22 C21 -0.8(4) . .
N3 N4 C22 C23 178.6(3) . .
C20 C21 C22 N4 1.1(4) . .
C18 C21 C22 N4 179.4(3) . .
C20 C21 C22 C23 -178.2(4) . .
C18 C21 C22 C23 0.1(7) . .
O1 P1 C1 C2 49.9(4) . .
O3 P1 C1 C2 174.0(3) . .
O2 P1 C1 C2 -71.1(3) . .
P1 C1 C2 C7 -100.5(4) . .
P1 C1 C2 C3 78.7(4) . .
C3 C2 C7 C6 -0.9(6) . .
C1 C2 C7 C6 178.2(3) . .
C2 C7 C6 C5 -1.2(6) . .
C7 C6 C5 C4 2.4(6) . .
C7 C6 C5 C8 -178.4(3) . .
C6 C5 C4 C3 -1.5(6) . .
C8 C5 C4 C3 179.2(4) . .
C7 C2 C3 C4 1.8(6) . .
C1 C2 C3 C4 -177.4(4) . .
C5 C4 C3 C2 -0.6(6) . .
C6 C5 C8 P2 -88.9(4) . .
C4 C5 C8 P2 90.4(4) . .
O4 P2 C8 C5 -177.4(3) . .
O6 P2 C8 C5 -53.6(4) . .
O5 P2 C8 C5 63.8(4) . .
O7 P3 C9 C10 57.3(3) . .
O9 P3 C9 C10 -175.0(3) . .
O8 P3 C9 C10 -56.3(3) . .
C11 C12 C10 C11 -0.9(6) 3_656 .
C11 C12 C10 C9 -179.3(3) 3_656 .
P3 C9 C10 C11 -75.7(4) . .
P3 C9 C10 C12 102.7(4) . .
C12 C10 C11 C12 0.9(6) . 3_656
C9 C10 C11 C12 179.3(3) . 3_656
