#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:51:12 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180359 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/28/7202871.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_7202871
loop_
_publ_author_name
'Liu, Feng-Yi'
'Roces, Laura'
'Sa Ferreira, Rute A.'
'García-Granda, Santiago'
'García, José R.'
'Carlos, Luis D.'
'Rocha, João'
_publ_section_title
;
 Crystal structure and photoluminescence properties of lanthanide
 diphosphonates
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3696
_journal_paper_doi               10.1039/b703487c
_journal_volume                  17
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C4 H11 La O14 P4, C4 H14 N2'
_chemical_formula_sum            'C8 H25 La N2 O14 P4'
_chemical_formula_weight         636.09
_chemical_name_common            (NH3(CH2)4NH3)La(hedpH)(hedpH2)
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-05-09T11:19:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                67.49(1)
_cell_angle_beta                 89.98(1)
_cell_angle_gamma                68.65(1)
_cell_formula_units_Z            2
_cell_length_a                   10.215(1)
_cell_length_b                   10.697(1)
_cell_length_c                   10.722(1)
_cell_measurement_reflns_used    2932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.076
_cell_measurement_theta_min      2.209
_cell_measurement_wavelength     1.54184
_cell_volume                     994.8(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor )'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
Patterson methods using DIRDIF-99 (Beurskens et al., 1999)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.104008
_diffrn_orient_matrix_UB_12      -0.57759E-1
_diffrn_orient_matrix_UB_13      0.355618E-1
_diffrn_orient_matrix_UB_21      -0.142265E-1
_diffrn_orient_matrix_UB_22      0.157321E-1
_diffrn_orient_matrix_UB_23      0.857973E-1
_diffrn_orient_matrix_UB_31      -0.174353E-1
_diffrn_orient_matrix_UB_32      -0.925025E-1
_diffrn_orient_matrix_UB_33      0.424591E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11560
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         4.52
_diffrn_source                   'Nonius FR590'
_exptl_absorpt_coefficient_mu    20.339
_exptl_absorpt_correction_T_max  0.6658
_exptl_absorpt_correction_T_min  0.2234
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            colrless
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.48
_refine_diff_density_rms         0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3680
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1113P)²+2.7943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                3633
_reflns_number_total             3680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703487c.txt
_cod_data_source_block           la01
_cod_database_code               7202871
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
La1 La 0.47513(3) 0.24280(3) 0.98648(3) 0.01838(16) Uani 1 1 d . . .
P1 P 0.55364(14) -0.11683(15) 1.28129(14) 0.0200(3) Uani 1 1 d . . .
P2 P 0.25439(14) 0.02413(15) 1.12525(14) 0.0200(3) Uani 1 1 d . . .
P3 P 0.76530(14) 0.37400(15) 1.05636(15) 0.0211(3) Uani 1 1 d . . .
P4 P 0.62933(16) 0.51541(16) 0.75375(15) 0.0245(3) Uani 1 1 d . . .
O1 O 0.5741(4) 0.0227(5) 1.2018(4) 0.0277(9) Uani 1 1 d . . .
O2 O 0.5989(4) -0.2313(5) 1.2232(4) 0.0269(9) Uani 1 1 d . . .
O3 O 0.6364(5) -0.1810(5) 1.4300(4) 0.0295(9) Uani 1 1 d . . .
H1 H 0.6032 -0.2353 1.4837 0.044 Uiso 1 1 calc RD . .
O4 O 0.2849(4) 0.1605(5) 1.0502(4) 0.0299(9) Uani 1 1 d . . .
O5 O 0.2999(4) -0.0874(5) 1.0605(4) 0.0281(9) Uani 1 1 d . . .
O6 O 0.0988(4) 0.0600(5) 1.1447(5) 0.0296(10) Uani 1 1 d . . .
O7 O 0.3527(5) -0.2165(5) 1.3639(4) 0.0287(9) Uani 1 1 d . . .
H2 H 0.3777 -0.2638 1.3172 0.043 Uiso 1 1 calc R . .
O8 O 0.6681(5) 0.2891(5) 1.0875(4) 0.0299(9) Uani 1 1 d . . .
O9 O 0.7021(5) 0.5159(5) 1.0730(5) 0.0314(9) Uani 1 1 d . . .
O10 O 0.9113(4) 0.2813(5) 1.1486(5) 0.0321(10) Uani 1 1 d . . .
H3 H 0.9576 0.2169 1.1237 0.048 Uiso 1 1 calc RD . .
O11 O 0.5470(4) 0.4181(5) 0.7807(4) 0.0278(9) Uani 1 1 d . . .
O12 O 0.5451(5) 0.6574(5) 0.7806(5) 0.0370(11) Uani 1 1 d . . .
H4 H 0.4764 0.6488 0.8170 0.055 Uiso 1 1 calc R . .
O13 O 0.6669(5) 0.5634(5) 0.6117(4) 0.0333(10) Uani 1 1 d . . .
O14 O 0.8608(5) 0.2725(5) 0.8644(5) 0.0324(10) Uani 1 1 d . . .
H5 H 0.8139 0.2226 0.8946 0.049 Uiso 1 1 calc R . .
C1 C 0.3645(6) -0.0752(6) 1.2958(6) 0.0208(11) Uani 1 1 d . . .
C2 C 0.3149(8) 0.0099(9) 1.3850(8) 0.0375(16) Uani 1 1 d . . .
H6 H 0.2143 0.0370 1.3844 0.056 Uiso 1 1 calc R . .
H7 H 0.3348 0.0970 1.3498 0.056 Uiso 1 1 calc R . .
H8 H 0.3644 -0.0510 1.4770 0.056 Uiso 1 1 calc R . .
C3 C 0.7953(6) 0.4109(7) 0.8777(7) 0.0266(12) Uani 1 1 d . . .
C4 C 0.8989(8) 0.4880(9) 0.8420(8) 0.0370(16) Uani 1 1 d . . .
H9 H 0.9863 0.4284 0.9056 0.056 Uiso 1 1 calc R . .
H10 H 0.8575 0.5819 0.8471 0.056 Uiso 1 1 calc R . .
H11 H 0.9179 0.5022 0.7510 0.056 Uiso 1 1 calc R . .
C5 C 0.8873(7) -0.0549(8) 1.3369(7) 0.0354(14) Uani 1 1 d . . .
H12 H 0.8038 -0.0724 1.3677 0.042 Uiso 1 1 calc R . .
H13 H 0.8737 0.0430 1.3275 0.042 Uiso 1 1 calc R . .
C6 C 1.0167(7) -0.1664(8) 1.4439(7) 0.0356(14) Uani 1 1 d . . .
H14 H 1.0099 -0.1449 1.5243 0.043 Uiso 1 1 calc R . .
H15 H 1.1011 -0.1556 1.4085 0.043 Uiso 1 1 calc R . .
C7 C 1.0344(7) -0.3263(8) 1.4867(8) 0.0387(16) Uani 1 1 d . . .
H16 H 0.9450 -0.3344 1.5091 0.046 Uiso 1 1 calc R . .
H17 H 1.0563 -0.3531 1.4101 0.046 Uiso 1 1 calc R . .
C8 C 1.1515(7) -0.4341(8) 1.6092(7) 0.0372(15) Uani 1 1 d . . .
H18 H 1.1342 -0.4030 1.6837 0.045 Uiso 1 1 calc R . .
H19 H 1.1488 -0.5309 1.6398 0.045 Uiso 1 1 calc R . .
N1 N 0.8999(6) -0.0612(7) 1.2005(6) 0.0376(13) Uani 1 1 d . . .
H20 H 0.9618 -0.0233 1.1621 0.056 Uiso 1 1 calc R . .
H21 H 0.8152 -0.0097 1.1471 0.056 Uiso 1 1 calc R . .
H22 H 0.9303 -0.1545 1.2111 0.056 Uiso 1 1 calc R . .
N2 N 1.2949(5) -0.4437(6) 1.5755(6) 0.0317(11) Uani 1 1 d . . .
H23 H 1.3174 -0.4869 1.5177 0.048 Uiso 1 1 calc R . .
H24 H 1.3589 -0.4963 1.6517 0.048 Uiso 1 1 calc R . .
H25 H 1.2943 -0.3535 1.5368 0.048 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 '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
O9 La1 O4 85.46(15) 2_667 . yes
O9 La1 O2 93.30(15) 2_667 2_657 yes
O4 La1 O2 79.20(15) . 2_657 yes
O9 La1 O1 133.54(15) 2_667 . yes
O4 La1 O1 73.94(14) . . yes
O2 La1 O1 121.84(15) 2_657 . yes
O9 La1 O5 147.10(15) 2_667 2_657 yes
O4 La1 O5 122.03(15) . 2_657 yes
O2 La1 O5 76.51(13) 2_657 2_657 yes
O1 La1 O5 75.92(14) . 2_657 yes
O9 La1 O8 94.83(15) 2_667 . yes
O4 La1 O8 140.99(15) . . yes
O2 La1 O8 139.48(14) 2_657 . yes
O1 La1 O8 78.08(14) . . yes
O5 La1 O8 75.29(14) 2_657 . yes
O9 La1 O11 73.75(15) 2_667 . yes
O4 La1 O11 141.66(14) . . yes
O2 La1 O11 70.45(14) 2_657 . yes
O1 La1 O11 142.61(13) . . yes
O5 La1 O11 73.36(14) 2_657 . yes
O8 La1 O11 73.95(13) . . yes
O1 P1 O2 116.2(3) . . yes
O1 P1 O3 106.4(2) . . yes
O2 P1 O3 110.7(2) . . yes
O1 P1 C1 110.0(2) . . yes
O2 P1 C1 106.3(2) . . yes
O3 P1 C1 107.0(3) . . yes
O4 P2 O6 113.0(2) . . yes
O4 P2 O5 113.9(3) . . yes
O6 P2 O5 109.5(2) . . yes
O4 P2 C1 107.6(2) . . yes
O6 P2 C1 107.8(3) . . yes
O5 P2 C1 104.4(2) . . yes
O9 P3 O8 112.6(3) . . yes
O9 P3 O10 108.4(3) . . yes
O8 P3 O10 111.3(3) . . yes
O9 P3 C3 110.0(3) . . yes
O8 P3 C3 107.0(3) . . yes
O10 P3 C3 107.4(3) . . yes
O13 P4 O11 114.2(3) . . yes
O13 P4 O12 108.7(3) . . yes
O11 P4 O12 111.1(3) . . yes
O13 P4 C3 108.4(3) . . yes
O11 P4 C3 107.5(3) . . yes
O12 P4 C3 106.7(3) . . yes
P1 O1 La1 139.9(2) . . yes
P1 O2 La1 135.1(2) . 2_657 yes
P1 O3 H1 109.5 . . yes
P2 O4 La1 143.0(3) . . yes
P2 O5 La1 137.2(2) . 2_657 yes
C1 O7 H2 109.5 . . yes
P3 O8 La1 145.2(3) . . yes
P3 O9 La1 152.5(3) . 2_667 yes
P3 O10 H3 109.5 . . yes
P4 O11 La1 139.2(2) . . yes
P4 O12 H4 109.5 . . yes
C3 O14 H5 109.5 . . yes
O7 C1 C2 107.7(5) . . yes
O7 C1 P2 109.2(4) . . yes
C2 C1 P2 111.5(4) . . yes
O7 C1 P1 106.3(4) . . yes
C2 C1 P1 111.5(4) . . yes
P2 C1 P1 110.5(3) . . yes
C1 C2 H6 109.5 . . yes
C1 C2 H7 109.5 . . yes
H6 C2 H7 109.5 . . yes
C1 C2 H8 109.5 . . yes
H6 C2 H8 109.5 . . yes
H7 C2 H8 109.5 . . yes
O14 C3 C4 107.2(5) . . yes
O14 C3 P4 105.7(4) . . yes
C4 C3 P4 111.4(5) . . yes
O14 C3 P3 109.4(4) . . yes
C4 C3 P3 109.9(4) . . yes
P4 C3 P3 113.0(3) . . yes
C3 C4 H9 109.5 . . yes
C3 C4 H10 109.5 . . yes
H9 C4 H10 109.5 . . yes
C3 C4 H11 109.5 . . yes
H9 C4 H11 109.5 . . yes
H10 C4 H11 109.5 . . yes
N1 C5 C6 112.9(6) . . yes
N1 C5 H12 109.0 . . yes
C6 C5 H12 109.0 . . yes
N1 C5 H13 109.0 . . yes
C6 C5 H13 109.0 . . yes
H12 C5 H13 107.8 . . yes
C5 C6 C7 114.1(6) . . yes
C5 C6 H14 108.7 . . yes
C7 C6 H14 108.7 . . yes
C5 C6 H15 108.7 . . yes
C7 C6 H15 108.7 . . yes
H14 C6 H15 107.6 . . yes
C8 C7 C6 112.9(6) . . yes
C8 C7 H16 109.0 . . yes
C6 C7 H16 109.0 . . yes
C8 C7 H17 109.0 . . yes
C6 C7 H17 109.0 . . yes
H16 C7 H17 107.8 . . yes
N2 C8 C7 111.9(5) . . yes
N2 C8 H18 109.2 . . yes
C7 C8 H18 109.2 . . yes
N2 C8 H19 109.2 . . yes
C7 C8 H19 109.2 . . yes
H18 C8 H19 107.9 . . yes
C5 N1 H20 109.5 . . yes
C5 N1 H21 109.5 . . yes
H20 N1 H21 109.5 . . yes
C5 N1 H22 109.5 . . yes
H20 N1 H22 109.5 . . yes
H21 N1 H22 109.5 . . yes
C8 N2 H23 109.5 . . yes
C8 N2 H24 109.5 . . yes
H23 N2 H24 109.5 . . yes
C8 N2 H25 109.5 . . yes
H23 N2 H25 109.5 . . yes
H24 N2 H25 109.5 . . yes
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
La1 O9 2.384(4) 2_667 yes
La1 O4 2.408(4) . yes
La1 O2 2.434(4) 2_657 yes
La1 O1 2.450(4) . yes
La1 O5 2.481(4) 2_657 yes
La1 O8 2.535(4) . yes
La1 O11 2.600(4) . yes
P1 O1 1.500(4) . yes
P1 O2 1.507(4) . yes
P1 O3 1.571(4) . yes
P1 C1 1.839(6) . yes
P2 O4 1.518(4) . yes
P2 O6 1.528(4) . yes
P2 O5 1.534(4) . yes
P2 C1 1.838(6) . yes
P3 O9 1.499(4) . yes
P3 O8 1.532(4) . yes
P3 O10 1.536(4) . yes
P3 C3 1.852(7) . yes
P4 O13 1.509(5) . yes
P4 O11 1.510(4) . yes
P4 O12 1.585(5) . yes
P4 C3 1.837(6) . yes
O2 La1 2.434(4) 2_657 yes
O3 H1 0.8200 . yes
O5 La1 2.481(4) 2_657 yes
O7 C1 1.457(7) . yes
O7 H2 0.8200 . yes
O9 La1 2.384(4) 2_667 yes
O10 H3 0.8200 . yes
O12 H4 0.8200 . yes
O14 C3 1.450(7) . yes
O14 H5 0.8200 . yes
C1 C2 1.527(8) . yes
C2 H6 0.9600 . yes
C2 H7 0.9600 . yes
C2 H8 0.9600 . yes
C3 C4 1.530(9) . yes
C4 H9 0.9600 . yes
C4 H10 0.9600 . yes
C4 H11 0.9600 . yes
C5 N1 1.493(9) . yes
C5 C6 1.513(9) . yes
C5 H12 0.9700 . yes
C5 H13 0.9700 . yes
C6 C7 1.530(10) . yes
C6 H14 0.9700 . yes
C6 H15 0.9700 . yes
C7 C8 1.524(9) . yes
C7 H16 0.9700 . yes
C7 H17 0.9700 . yes
C8 N2 1.485(9) . yes
C8 H18 0.9700 . yes
C8 H19 0.9700 . yes
N1 H20 0.8900 . yes
N1 H21 0.8900 . yes
N1 H22 0.8900 . yes
N2 H23 0.8900 . yes
N2 H24 0.8900 . yes
N2 H25 0.8900 . yes
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
O10 H3 O6 0.82 1.70 2.459(6) 152.6 1_655
O3 H1 O13 0.82 1.91 2.583(6) 138.2 1_546
O12 H4 O8 0.82 1.86 2.604(6) 149.5 2_667
O14 H5 O5 0.82 2.09 2.900(7) 169.4 2_657
O7 H2 O11 0.82 2.20 3.009(6) 171.9 2_657
N1 H20 O6 0.89 1.89 2.736(7) 158.6 1_655
N1 H21 O5 0.89 2.18 2.960(7) 145.8 2_657
N1 H22 O14 0.89 2.37 2.957(7) 123.6 2_757
N2 H23 O13 0.89 1.84 2.724(7) 170.8 2_757
N2 H24 O11 0.89 2.05 2.898(7) 159.4 1_646
N2 H25 O7 0.89 2.12 2.867(7) 141.1 1_655
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
O2 P1 O1 La1 70.8(4) . . . . yes
O3 P1 O1 La1 -165.5(4) . . . . yes
C1 P1 O1 La1 -50.0(5) . . . . yes
O9 La1 O1 P1 94.7(4) 2_667 . . . yes
O4 La1 O1 P1 27.5(4) . . . . yes
O2 La1 O1 P1 -38.4(5) 2_657 . . . yes
O5 La1 O1 P1 -102.4(4) 2_657 . . . yes
O8 La1 O1 P1 -180.0(4) . . . . yes
O11 La1 O1 P1 -137.9(3) . . . . yes
O1 P1 O2 La1 -62.9(4) . . . 2_657 yes
O3 P1 O2 La1 175.7(3) . . . 2_657 yes
C1 P1 O2 La1 59.9(4) . . . 2_657 yes
O6 P2 O4 La1 170.6(4) . . . . yes
O5 P2 O4 La1 -63.5(5) . . . . yes
C1 P2 O4 La1 51.7(5) . . . . yes
O9 La1 O4 P2 -167.5(5) 2_667 . . . yes
O2 La1 O4 P2 98.3(5) 2_657 . . . yes
O1 La1 O4 P2 -29.6(4) . . . . yes
O5 La1 O4 P2 31.8(5) 2_657 . . . yes
O8 La1 O4 P2 -75.4(5) . . . . yes
O11 La1 O4 P2 136.1(4) . . . . yes
O4 P2 O5 La1 62.4(4) . . . 2_657 yes
O6 P2 O5 La1 -169.9(3) . . . 2_657 yes
C1 P2 O5 La1 -54.7(4) . . . 2_657 yes
O9 P3 O8 La1 93.2(5) . . . . yes
O10 P3 O8 La1 -144.9(4) . . . . yes
C3 P3 O8 La1 -27.8(5) . . . . yes
O9 La1 O8 P3 -67.5(5) 2_667 . . . yes
O4 La1 O8 P3 -156.2(4) . . . . yes
O2 La1 O8 P3 33.3(6) 2_657 . . . yes
O1 La1 O8 P3 159.0(5) . . . . yes
O5 La1 O8 P3 80.6(5) 2_657 . . . yes
O11 La1 O8 P3 4.0(4) . . . . yes
O8 P3 O9 La1 -63.1(6) . . . 2_667 yes
O10 P3 O9 La1 173.3(5) . . . 2_667 yes
C3 P3 O9 La1 56.1(6) . . . 2_667 yes
O13 P4 O11 La1 165.1(3) . . . . yes
O12 P4 O11 La1 -71.5(4) . . . . yes
C3 P4 O11 La1 44.8(4) . . . . yes
O9 La1 O11 P4 86.2(4) 2_667 . . . yes
O4 La1 O11 P4 146.1(3) . . . . yes
O2 La1 O11 P4 -174.2(4) 2_657 . . . yes
O1 La1 O11 P4 -56.9(5) . . . . yes
O5 La1 O11 P4 -92.9(4) 2_657 . . . yes
O8 La1 O11 P4 -13.9(4) . . . . yes
O4 P2 C1 O7 -172.4(3) . . . . yes
O6 P2 C1 O7 65.4(4) . . . . yes
O5 P2 C1 O7 -51.0(4) . . . . yes
O4 P2 C1 C2 68.8(5) . . . . yes
O6 P2 C1 C2 -53.4(5) . . . . yes
O5 P2 C1 C2 -169.8(4) . . . . yes
O4 P2 C1 P1 -55.8(3) . . . . yes
O6 P2 C1 P1 -178.0(3) . . . . yes
O5 P2 C1 P1 65.6(3) . . . . yes
O1 P1 C1 O7 175.4(3) . . . . yes
O2 P1 C1 O7 48.9(4) . . . . yes
O3 P1 C1 O7 -69.5(4) . . . . yes
O1 P1 C1 C2 -67.5(5) . . . . yes
O2 P1 C1 C2 165.9(4) . . . . yes
O3 P1 C1 C2 47.6(5) . . . . yes
O1 P1 C1 P2 57.1(3) . . . . yes
O2 P1 C1 P2 -69.5(3) . . . . yes
O3 P1 C1 P2 172.2(3) . . . . yes
O13 P4 C3 O14 -70.8(4) . . . . yes
O11 P4 C3 O14 53.1(4) . . . . yes
O12 P4 C3 O14 172.2(4) . . . . yes
O13 P4 C3 C4 45.3(5) . . . . yes
O11 P4 C3 C4 169.2(4) . . . . yes
O12 P4 C3 C4 -71.6(5) . . . . yes
O13 P4 C3 P3 169.6(3) . . . . yes
O11 P4 C3 P3 -66.5(4) . . . . yes
O12 P4 C3 P3 52.7(4) . . . . yes
O9 P3 C3 O14 178.1(4) . . . . yes
O8 P3 C3 O14 -59.3(4) . . . . yes
O10 P3 C3 O14 60.3(4) . . . . yes
O9 P3 C3 C4 60.6(5) . . . . yes
O8 P3 C3 C4 -176.7(4) . . . . yes
O10 P3 C3 C4 -57.1(5) . . . . yes
O9 P3 C3 P4 -64.5(4) . . . . yes
O8 P3 C3 P4 58.2(4) . . . . yes
O10 P3 C3 P4 177.8(3) . . . . yes
N1 C5 C6 C7 -69.0(8) . . . . yes
C5 C6 C7 C8 -171.2(6) . . . . yes
C6 C7 C8 N2 -67.1(8) . . . . yes
