#------------------------------------------------------------------------------
#$Date: 2021-10-05 13:02:24 +0300 (Tue, 05 Oct 2021) $
#$Revision: 269571 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564825.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_1564825
loop_
_publ_author_name
'Somov, N.V.'
'Chausov, F.F.'
'Zakirova, R.M.'
'Shumilova, M.A.'
'Aleksandrov, V.A.'
'Petrov, V.G.'
_publ_section_title
;
 Aquanitrilotris(methylenephosphonato)dirubidium
 [Rb2(H2O){12-NH(CH2PO3H)3}]: Synthesis and Structure
;
_journal_issue                   5
_journal_name_full
;
 Crystallography Reports
;
_journal_page_first              734
_journal_page_last               738
_journal_paper_doi               10.1134/S1063774517050212
_journal_volume                  62
_journal_year                    2017
_chemical_formula_sum            'C3 H12 N O10 P3 Rb2'
_chemical_formula_weight         485.99
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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   difmap
_audit_creation_date             2015-12-22T13:06:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                113.252(4)
_cell_angle_beta                 105.391(3)
_cell_angle_gamma                96.182(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0380(3)
_cell_length_b                   9.0522(4)
_cell_length_c                   10.7837(4)
_cell_measurement_reflns_used    7676
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.828
_cell_measurement_theta_min      3.743
_cell_volume                     674.77(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0302
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0703049
_diffrn_orient_matrix_UB_12      -0.0411309
_diffrn_orient_matrix_UB_13      -0.0667317
_diffrn_orient_matrix_UB_21      0.0540198
_diffrn_orient_matrix_UB_22      -0.0513171
_diffrn_orient_matrix_UB_23      -0.0290305
_diffrn_orient_matrix_UB_31      -0.0320531
_diffrn_orient_matrix_UB_32      -0.0582402
_diffrn_orient_matrix_UB_33      0.0220502
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13687
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.977
_diffrn_reflns_theta_min         3.591
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.652
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.493
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0309P)²+0.5770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0
_reflns_number_gt                4109
_reflns_number_total             4590
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tmpzxx9n_oe
_cod_data_source_block           rbatmp
_cod_database_code               1564825
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0351(2) 0.8178(2) 0.33001(19) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.3550(2) 0.3283(3) 0.7831(2) 0.0172(3) Uani 1 1 d . . . . .
C3 C 0.8140(2) 0.7154(2) 1.06556(19) 0.0162(3) Uani 1 1 d . . . . .
N1 N 0.17779(19) 0.31132(19) 0.80349(16) 0.0139(3) Uani 1 1 d . . . . .
O1 O 0.29520(19) 0.95840(19) 0.49256(15) 0.0215(3) Uani 1 1 d . . . . .
O2 O 0.2165(2) 0.65405(19) 0.3531(2) 0.0322(4) Uani 1 1 d . . . . .
O1W O 0.2145(3) 0.6511(2) 0.9504(2) 0.0320(4) Uani 1 1 d . . . . .
O3 O 0.2364(2) 0.5116(2) 0.64683(17) 0.0251(3) Uani 1 1 d . . . . .
O4 O 0.5560(2) 0.50320(19) 0.70334(18) 0.0232(3) Uani 1 1 d . . . . .
O5 O 0.54932(19) 0.8614(2) 0.99048(17) 0.0248(3) Uani 1 1 d . . . . .
O6 O 0.8357(2) 0.9194(2) 0.95090(19) 0.0290(4) Uani 1 1 d . . . . .
O7 O 0.1813(2) 0.95701(18) 0.79447(17) 0.0255(3) Uani 1 1 d . . . . .
O8 O 0.6765(2) 0.75043(18) 0.49351(15) 0.0219(3) Uani 1 1 d . . . . .
O9 O 0.7596(2) 1.1612(2) 0.77392(17) 0.0305(3) Uani 1 1 d . . . . .
P1 P 0.19389(6) 0.81126(6) 0.34070(5) 0.01584(9) Uani 1 1 d . . . . .
P2 P 0.35971(6) 0.40049(6) 0.64630(5) 0.01485(9) Uani 1 1 d . . . . .
P3 P 0.75381(7) 0.90251(6) 1.05971(5) 0.01908(10) Uani 1 1 d . . . . .
Rb1 Rb 0.48148(3) 0.83641(3) 0.69436(2) 0.02548(6) Uani 1 1 d . . . . .
Rb2 Rb -0.05623(3) 0.66181(3) 0.69049(2) 0.02879(6) Uani 1 1 d . . . . .
H1 H -0.051(3) 0.803(3) 0.409(3) 0.023(6) Uiso 1 1 d . . . . .
H2 H -0.052(3) 0.919(3) 0.339(3) 0.019(6) Uiso 1 1 d . . . . .
H3 H 0.430(4) 0.406(3) 0.863(3) 0.028(7) Uiso 1 1 d . . . . .
H4 H 0.385(4) 0.229(4) 0.758(3) 0.029(7) Uiso 1 1 d . . . . .
H5 H 0.733(3) 0.620(3) 0.983(3) 0.021(6) Uiso 1 1 d . . . . .
H6 H 0.929(4) 0.719(3) 1.061(3) 0.021(6) Uiso 1 1 d . . . . .
H7 H 0.153(3) 0.411(3) 0.825(3) 0.015(5) Uiso 1 1 d . . . . .
H8 H 0.287(5) 0.691(5) 0.940(4) 0.051(11) Uiso 1 1 d . . . . .
H9 H 0.228(4) 0.705(4) 1.030(4) 0.039(9) Uiso 1 1 d . . . . .
H10 H 0.304(4) 1.046(4) 0.499(3) 0.040(6) Uiso 1 1 d . . . . .
H11 H 0.610(5) 0.459(4) 0.694(4) 0.040(6) Uiso 1 1 d . . . . .
H12 H 0.899(9) 0.952(9) 0.982(8) 0.040(6) Uiso 0.5 1 d . . P . .
H13 H 0.527(9) 0.944(8) 0.997(7) 0.040(6) Uiso 0.5 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 0 '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 0.006 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 0 12 0.0744
0 -1 14 0.0326
-3 -7 -6 0.0517
1 4 -15 0.0679
4 11 -10 0.0758
-2 9 -13 0.0591
-2 -8 -6 0.0636
11 -1 -8 0.068
-2 -12 10 0.0961
-7 11 0 0.0966
-8 8 -6 0.0833
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
N1 C1 P1 116.56(12) 2_566 . ?
N1 C1 H1 107.6(16) 2_566 . ?
P1 C1 H1 106.4(16) . . ?
N1 C1 H2 107.7(16) 2_566 . ?
P1 C1 H2 109.8(16) . . ?
H1 C1 H2 109(2) . . ?
N1 C2 P2 113.13(12) . . ?
N1 C2 H3 106.9(18) . . ?
P2 C2 H3 105.2(19) . . ?
N1 C2 H4 109.8(18) . . ?
P2 C2 H4 108.8(18) . . ?
H3 C2 H4 113(3) . . ?
N1 C3 P3 118.60(12) 2_667 . ?
N1 C3 H5 108.0(16) 2_667 . ?
P3 C3 H5 108.8(16) . . ?
N1 C3 H6 104.5(16) 2_667 . ?
P3 C3 H6 107.5(16) . . ?
H5 C3 H6 109(2) . . ?
C2 N1 C1 111.74(14) . 2_566 ?
C2 N1 C3 112.18(13) . 2_667 ?
C1 N1 C3 112.75(14) 2_566 2_667 ?
C2 N1 H7 105.8(15) . . ?
C1 N1 H7 109.7(15) 2_566 . ?
C3 N1 H7 104.1(15) 2_667 . ?
P1 O1 Rb1 110.79(8) . . ?
P1 O1 H10 118(2) . . ?
Rb1 O1 H10 130(2) . . ?
P1 O2 Rb2 148.00(9) . 2_566 ?
P1 O2 Rb1 96.30(8) . . ?
Rb2 O2 Rb1 104.40(6) 2_566 . ?
Rb2 O1W H8 92(3) . . ?
Rb2 O1W H9 126(2) . . ?
H8 O1W H9 103(4) . . ?
P2 O3 Rb2 159.96(9) . . ?
P2 O3 Rb1 102.78(7) . . ?
Rb2 O3 Rb1 94.34(4) . . ?
P2 O3 Rb2 93.88(7) . 2_566 ?
Rb2 O3 Rb2 92.95(4) . 2_566 ?
Rb1 O3 Rb2 101.07(4) . 2_566 ?
P2 O4 Rb1 99.15(7) . . ?
P2 O4 Rb2 158.07(9) . 1_655 ?
Rb1 O4 Rb2 80.05(3) . 1_655 ?
P2 O4 H11 113(3) . . ?
Rb1 O4 H11 141(3) . . ?
Rb2 O4 H11 62(3) 1_655 . ?
P3 O5 Rb1 105.80(7) . . ?
P3 O5 Rb1 90.69(7) . 2_677 ?
Rb1 O5 Rb1 132.63(5) . 2_677 ?
P3 O5 H13 106(5) . . ?
Rb1 O5 H13 77(5) . . ?
Rb1 O5 H13 56(5) 2_677 . ?
P3 O6 Rb1 99.12(8) . . ?
P3 O6 Rb2 134.47(10) . 1_655 ?
Rb1 O6 Rb2 81.44(4) . 1_655 ?
P3 O6 H12 103(9) . . ?
Rb1 O6 H12 152(9) . . ?
Rb2 O6 H12 96(9) 1_655 . ?
P3 O7 Rb2 129.41(9) 2_677 . ?
P3 O7 Rb1 112.65(8) 2_677 . ?
Rb2 O7 Rb1 100.16(5) . . ?
P2 O8 Rb1 131.36(8) 2_666 . ?
P2 O8 Rb2 99.49(7) 2_666 1_655 ?
Rb1 O8 Rb2 90.16(4) . 1_655 ?
P1 O9 Rb1 119.86(8) 2_676 . ?
O9 P1 O2 118.38(10) 2_676 . ?
O9 P1 O1 111.98(9) 2_676 . ?
O2 P1 O1 106.95(10) . . ?
O9 P1 C1 112.53(9) 2_676 . ?
O2 P1 C1 105.09(9) . . ?
O1 P1 C1 100.14(8) . . ?
O9 P1 Rb1 131.68(7) 2_676 . ?
O2 P1 Rb1 60.51(8) . . ?
O1 P1 Rb1 46.55(6) . . ?
C1 P1 Rb1 113.80(6) . . ?
O3 P2 O8 116.55(9) . 2_666 ?
O3 P2 O4 109.69(9) . . ?
O8 P2 O4 110.62(8) 2_666 . ?
O3 P2 C2 108.61(9) . . ?
O8 P2 C2 107.60(9) 2_666 . ?
O4 P2 C2 102.83(9) . . ?
O3 P2 Rb2 61.68(7) . 2_566 ?
O8 P2 Rb2 55.96(6) 2_666 2_566 ?
O4 P2 Rb2 120.87(7) . 2_566 ?
C2 P2 Rb2 136.17(6) . 2_566 ?
O3 P2 Rb1 54.51(6) . . ?
O8 P2 Rb1 123.53(6) 2_666 . ?
O4 P2 Rb1 56.54(6) . . ?
C2 P2 Rb1 128.59(7) . . ?
Rb2 P2 Rb1 82.940(11) 2_566 . ?
O3 P2 Rb1 123.23(6) . 2_666 ?
O8 P2 Rb1 32.48(6) 2_666 2_666 ?
O4 P2 Rb1 79.19(6) . 2_666 ?
C2 P2 Rb1 124.25(7) . 2_666 ?
Rb2 P2 Rb1 66.106(10) 2_566 2_666 ?
Rb1 P2 Rb1 99.389(12) . 2_666 ?
O3 P2 H11 127.0(10) . . ?
O8 P2 H11 96.7(10) 2_666 . ?
O4 P2 H11 17.7(10) . . ?
C2 P2 H11 97.8(11) . . ?
Rb2 P2 H11 122.7(11) 2_566 . ?
Rb1 P2 H11 73.0(10) . . ?
Rb1 P2 H11 67.7(10) 2_666 . ?
O7 P3 O6 116.66(10) 2_677 . ?
O7 P3 O5 112.06(9) 2_677 . ?
O6 P3 O5 107.57(9) . . ?
O7 P3 C3 110.78(9) 2_677 . ?
O6 P3 C3 101.28(10) . . ?
O5 P3 C3 107.66(9) . . ?
O7 P3 Rb1 135.51(6) 2_677 . ?
O6 P3 Rb1 56.90(7) . . ?
O5 P3 Rb1 50.70(6) . . ?
C3 P3 Rb1 113.61(6) . . ?
O7 P3 Rb2 33.23(6) 2_677 2_677 ?
O6 P3 Rb2 83.46(7) . 2_677 ?
O5 P3 Rb2 125.58(7) . 2_677 ?
C3 P3 Rb2 122.47(6) . 2_677 ?
Rb1 P3 Rb2 116.148(14) . 2_677 ?
O7 P3 Rb1 46.54(6) 2_677 2_677 ?
O6 P3 Rb1 135.80(8) . 2_677 ?
O5 P3 Rb1 65.65(7) . 2_677 ?
C3 P3 Rb1 122.69(6) . 2_677 ?
Rb1 P3 Rb1 103.743(13) . 2_677 ?
Rb2 P3 Rb1 70.090(11) 2_677 2_677 ?
O7 P3 H12 102(3) 2_677 . ?
O6 P3 H12 17(2) . . ?
O5 P3 H12 123(2) . . ?
C3 P3 H12 100(3) . . ?
Rb1 P3 H12 73(2) . . ?
Rb2 P3 H12 70(3) 2_677 . ?
Rb1 P3 H12 133(3) 2_677 . ?
O7 P3 H13 97(2) 2_677 . ?
O6 P3 H13 102(2) . . ?
O5 P3 H13 22.9(19) . . ?
C3 P3 H13 130(2) . . ?
Rb1 P3 H13 51(2) . . ?
Rb2 P3 H13 103.5(19) 2_677 . ?
Rb1 P3 H13 54(2) 2_677 . ?
H12 P3 H13 114(3) . . ?
O8 Rb1 O1 79.86(4) . . ?
O8 Rb1 O5 133.91(4) . . ?
O1 Rb1 O5 143.79(4) . . ?
O8 Rb1 O7 153.80(4) . . ?
O1 Rb1 O7 74.23(4) . . ?
O5 Rb1 O7 72.17(4) . . ?
O8 Rb1 O3 108.85(4) . . ?
O1 Rb1 O3 109.35(4) . . ?
O5 Rb1 O3 75.60(4) . . ?
O7 Rb1 O3 76.81(4) . . ?
O8 Rb1 O9 72.56(4) . . ?
O1 Rb1 O9 77.46(4) . . ?
O5 Rb1 O9 98.52(4) . . ?
O7 Rb1 O9 104.97(4) . . ?
O3 Rb1 O9 173.15(4) . . ?
O8 Rb1 O6 90.14(5) . . ?
O1 Rb1 O6 143.15(4) . . ?
O5 Rb1 O6 47.47(4) . . ?
O7 Rb1 O6 113.03(5) . . ?
O3 Rb1 O6 107.45(4) . . ?
O9 Rb1 O6 65.72(5) . . ?
O8 Rb1 O4 81.34(4) . . ?
O1 Rb1 O4 140.69(4) . . ?
O5 Rb1 O4 69.17(4) . . ?
O7 Rb1 O4 116.91(4) . . ?
O3 Rb1 O4 46.62(4) . . ?
O9 Rb1 O4 128.25(4) . . ?
O6 Rb1 O4 70.60(5) . . ?
O8 Rb1 O2 67.07(4) . . ?
O1 Rb1 O2 45.81(4) . . ?
O5 Rb1 O2 147.00(4) . . ?
O7 Rb1 O2 91.54(4) . . ?
O3 Rb1 O2 72.76(4) . . ?
O9 Rb1 O2 113.58(4) . . ?
O6 Rb1 O2 155.04(5) . . ?
O4 Rb1 O2 94.98(4) . . ?
O8 Rb1 O5 146.47(4) . 2_677 ?
O1 Rb1 O5 98.08(4) . 2_677 ?
O5 Rb1 O5 47.37(5) . 2_677 ?
O7 Rb1 O5 44.44(4) . 2_677 ?
O3 Rb1 O5 103.41(4) . 2_677 ?
O9 Rb1 O5 74.34(4) . 2_677 ?
O6 Rb1 O5 71.40(4) . 2_677 ?
O4 Rb1 O5 116.19(4) . 2_677 ?
O2 Rb1 O5 133.43(4) . 2_677 ?
O8 Rb1 P3 112.38(3) . . ?
O1 Rb1 P3 151.88(3) . . ?
O5 Rb1 P3 23.50(3) . . ?
O7 Rb1 P3 92.70(3) . . ?
O3 Rb1 P3 91.07(3) . . ?
O9 Rb1 P3 82.27(3) . . ?
O6 Rb1 P3 23.98(3) . . ?
O4 Rb1 P3 67.43(3) . . ?
O2 Rb1 P3 161.87(3) . . ?
O5 Rb1 P3 57.33(3) 2_677 . ?
O8 Rb1 P2 93.34(3) . . ?
O1 Rb1 P2 124.14(3) . . ?
O5 Rb1 P2 74.05(3) . . ?
O7 Rb1 P2 97.89(3) . . ?
O3 Rb1 P2 22.71(3) . . ?
O9 Rb1 P2 152.55(3) . . ?
O6 Rb1 P2 91.55(4) . . ?
O4 Rb1 P2 24.31(3) . . ?
O2 Rb1 P2 80.29(3) . . ?
O5 Rb1 P2 114.30(3) 2_677 . ?
P3 Rb1 P2 81.663(12) . . ?
O8 Rb1 H13 142.0(13) . . ?
O1 Rb1 H13 130.0(11) . . ?
O5 Rb1 H13 14.8(11) . . ?
O7 Rb1 H13 62.5(12) . . ?
O3 Rb1 H13 84.9(13) . . ?
O9 Rb1 H13 90.1(13) . . ?
O6 Rb1 H13 51.9(13) . . ?
O4 Rb1 H13 83.9(11) . . ?
O2 Rb1 H13 149.4(14) . . ?
O5 Rb1 H13 32.6(11) 2_677 . ?
P3 Rb1 H13 30.2(12) . . ?
P2 Rb1 H13 87.1(12) . . ?
O7 Rb2 O2 162.05(5) . 2_566 ?
O7 Rb2 O3 85.87(5) . . ?
O2 Rb2 O3 83.19(5) 2_566 . ?
O7 Rb2 O8 91.99(4) . 1_455 ?
O2 Rb2 O8 105.94(5) 2_566 1_455 ?
O3 Rb2 O8 129.95(4) . 1_455 ?
O7 Rb2 O1W 80.13(5) . . ?
O2 Rb2 O1W 82.16(5) 2_566 . ?
O3 Rb2 O1W 61.51(5) . . ?
O8 Rb2 O1W 165.95(4) 1_455 . ?
O7 Rb2 O3 113.88(4) . 2_566 ?
O2 Rb2 O3 79.76(5) 2_566 2_566 ?
O3 Rb2 O3 87.05(4) . 2_566 ?
O8 Rb2 O3 48.68(4) 1_455 2_566 ?
O1W Rb2 O3 145.32(4) . 2_566 ?
O7 Rb2 O6 74.80(4) . 1_455 ?
O2 Rb2 O6 104.92(5) 2_566 1_455 ?
O3 Rb2 O6 139.47(5) . 1_455 ?
O8 Rb2 O6 86.72(4) 1_455 1_455 ?
O1W Rb2 O6 80.02(5) . 1_455 ?
O3 Rb2 O6 133.29(4) 2_566 1_455 ?
O7 Rb2 O4 140.92(4) . 1_455 ?
O2 Rb2 O4 46.73(4) 2_566 1_455 ?
O3 Rb2 O4 129.81(4) . 1_455 ?
O8 Rb2 O4 77.04(4) 1_455 1_455 ?
O1W Rb2 O4 101.76(5) . 1_455 ?
O3 Rb2 O4 86.86(4) 2_566 1_455 ?
O6 Rb2 O4 67.30(4) 1_455 1_455 ?
O7 Rb2 P2 106.47(3) . 2_566 ?
O2 Rb2 P2 90.67(4) 2_566 2_566 ?
O3 Rb2 P2 110.12(3) . 2_566 ?
O8 Rb2 P2 24.55(3) 1_455 2_566 ?
O1W Rb2 P2 169.46(3) . 2_566 ?
O3 Rb2 P2 24.43(3) 2_566 2_566 ?
O6 Rb2 P2 109.42(3) 1_455 2_566 ?
O4 Rb2 P2 78.46(3) 1_455 2_566 ?
O7 Rb2 P3 17.35(3) . 2_677 ?
O2 Rb2 P3 150.34(4) 2_566 2_677 ?
O3 Rb2 P3 93.89(3) . 2_677 ?
O8 Rb2 P3 98.53(3) 1_455 2_677 ?
O1W Rb2 P3 70.74(3) . 2_677 ?
O3 Rb2 P3 129.71(3) 2_566 2_677 ?
O6 Rb2 P3 59.51(3) 1_455 2_677 ?
O4 Rb2 P3 126.80(3) 1_455 2_677 ?
P2 Rb2 P3 117.727(12) 2_566 2_677 ?
O7 Rb2 Rb1 98.74(3) . 1_455 ?
O2 Rb2 Rb1 93.83(3) 2_566 1_455 ?
O3 Rb2 Rb1 172.16(3) . 1_455 ?
O8 Rb2 Rb1 43.98(3) 1_455 1_455 ?
O1W Rb2 Rb1 125.39(4) . 1_455 ?
O3 Rb2 Rb1 85.28(3) 2_566 1_455 ?
O6 Rb2 Rb1 48.32(3) 1_455 1_455 ?
O4 Rb2 Rb1 48.11(3) 1_455 1_455 ?
P2 Rb2 Rb1 62.546(9) 2_566 1_455 ?
P3 Rb2 Rb1 92.268(11) 2_677 1_455 ?
O7 Rb2 Rb2 104.11(3) . 2_566 ?
O2 Rb2 Rb2 78.11(4) 2_566 2_566 ?
O3 Rb2 Rb2 45.93(3) . 2_566 ?
O8 Rb2 Rb2 87.01(3) 1_455 2_566 ?
O1W Rb2 Rb2 106.12(4) . 2_566 ?
O3 Rb2 Rb2 41.11(3) 2_566 2_566 ?
O6 Rb2 Rb2 173.59(3) 1_455 2_566 ?
O4 Rb2 Rb2 112.46(3) 1_455 2_566 ?
P2 Rb2 Rb2 64.625(10) 2_566 2_566 ?
P3 Rb2 Rb2 120.286(12) 2_677 2_566 ?
Rb1 Rb2 Rb2 126.377(9) 1_455 2_566 ?
O7 Rb2 H8 69.9(7) . . ?
O2 Rb2 H8 92.2(7) 2_566 . ?
O3 Rb2 H8 54.7(7) . . ?
O8 Rb2 H8 161.5(7) 1_455 . ?
O1W Rb2 H8 12.8(7) . . ?
O3 Rb2 H8 141.7(7) 2_566 . ?
O6 Rb2 H8 85.1(7) 1_455 . ?
O4 Rb2 H8 114.6(7) 1_455 . ?
P2 Rb2 H8 164.0(7) 2_566 . ?
P3 Rb2 H8 63.1(7) 2_677 . ?
Rb1 Rb2 H8 132.9(7) 1_455 . ?
Rb2 Rb2 H8 100.6(7) 2_566 . ?
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
C1 N1 1.503(2) 2_566 ?
C1 P1 1.8226(18) . ?
C1 H1 0.94(3) . ?
C1 H2 0.91(3) . ?
C2 N1 1.499(2) . ?
C2 P2 1.8412(19) . ?
C2 H3 0.87(3) . ?
C2 H4 0.91(3) . ?
C3 N1 1.510(2) 2_667 ?
C3 P3 1.8304(19) . ?
C3 H5 0.96(3) . ?
C3 H6 0.94(3) . ?
N1 C1 1.503(2) 2_566 ?
N1 C3 1.510(2) 2_667 ?
N1 H7 0.90(2) . ?
O1 P1 1.5670(15) . ?
O1 Rb1 2.9531(15) . ?
O1 H10 0.76(3) . ?
O2 P1 1.5063(16) . ?
O2 Rb2 2.8071(15) 2_566 ?
O2 Rb1 3.330(2) . ?
O1W Rb2 3.102(2) . ?
O1W H8 0.71(4) . ?
O1W H9 0.77(4) . ?
O3 P2 1.4857(15) . ?
O3 Rb2 2.8938(14) . ?
O3 Rb1 3.1330(16) . ?
O3 Rb2 3.1621(16) 2_566 ?
O4 P2 1.5650(15) . ?
O4 Rb1 3.1709(16) . ?
O4 Rb2 3.3495(15) 1_655 ?
O4 H11 0.62(3) . ?
O5 P3 1.5476(15) . ?
O5 Rb1 3.0040(16) . ?
O5 Rb1 3.5136(17) 2_677 ?
O5 H13 0.77(6) . ?
O6 P3 1.5374(17) . ?
O6 Rb1 3.1691(17) . ?
O6 Rb2 3.261(2) 1_655 ?
O6 H12 0.51(7) . ?
O7 P3 1.4848(16) 2_677 ?
O7 Rb2 2.7280(15) . ?
O7 Rb1 3.0329(16) . ?
O8 P2 1.5097(15) 2_666 ?
O8 Rb1 2.9136(14) . ?
O8 Rb2 3.0107(15) 1_655 ?
O9 P1 1.4827(16) 2_676 ?
O9 Rb1 3.1546(17) . ?
P1 O9 1.4827(16) 2_676 ?
P1 Rb1 3.8028(5) . ?
P2 O8 1.5097(15) 2_666 ?
P2 Rb2 3.5837(5) 2_566 ?
P2 Rb1 3.7526(5) . ?
P2 Rb1 4.0721(5) 2_666 ?
P2 H11 1.90(3) . ?
P3 O7 1.4848(16) 2_677 ?
P3 Rb1 3.7351(6) . ?
P3 Rb2 3.8459(6) 2_677 ?
P3 Rb1 3.8564(6) 2_677 ?
P3 H12 1.72(7) . ?
P3 H13 1.90(6) . ?
Rb1 O5 3.5136(17) 2_677 ?
Rb1 H13 2.92(7) . ?
Rb2 O2 2.8071(16) 2_566 ?
Rb2 O8 3.0107(15) 1_455 ?
Rb2 O3 3.1621(16) 2_566 ?
Rb2 O6 3.261(2) 1_455 ?
Rb2 O4 3.3495(15) 1_455 ?
Rb2 P2 3.5836(5) 2_566 ?
Rb2 P3 3.8459(6) 2_677 ?
Rb2 Rb1 4.1956(3) 1_455 ?
Rb2 Rb2 4.3951(5) 2_566 ?
Rb2 H8 3.20(4) . ?
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
C1 H1 O8 0.94(3) 2.66(3) 3.401(2) 136(2) 1_455
C1 H2 O7 0.91(3) 2.27(3) 3.029(2) 141(2) 2_576
C3 H6 O9 0.94(3) 2.47(3) 3.239(2) 139(2) 2_777
N1 H7 O1W 0.90(2) 1.97(2) 2.787(2) 150(2) .
O1W H8 O5 0.71(4) 2.27(4) 2.947(2) 160(4) .
O1W H9 O9 0.77(4) 1.95(4) 2.715(2) 175(3) 2_677
O1 H10 O8 0.76(3) 1.80(3) 2.562(2) 178(3) 2_676
O4 H11 O2 0.62(3) 1.88(3) 2.492(2) 169(4) 2_666
O6 H12 O6 0.51(7) 2.10(7) 2.587(3) 162(11) 2_777
O5 H13 O5 0.77(6) 1.89(6) 2.659(3) 175(7) 2_677
C1 H1 O8 0.94(3) 2.66(3) 3.401(2) 136(2) 1_455
C1 H2 O7 0.91(3) 2.27(3) 3.029(2) 141(2) 2_576
C3 H6 O9 0.94(3) 2.47(3) 3.239(2) 139(2) 2_777
N1 H7 O1W 0.90(2) 1.97(2) 2.787(2) 150(2) .
O1W H8 O5 0.71(4) 2.27(4) 2.947(2) 160(4) .
O1W H9 O9 0.77(4) 1.95(4) 2.715(2) 175(3) 2_677
O1 H10 O8 0.76(3) 1.80(3) 2.562(2) 178(3) 2_676
O4 H11 O2 0.62(3) 1.88(3) 2.492(2) 169(4) 2_666
O6 H12 O6 0.51(7) 2.10(7) 2.587(3) 162(11) 2_777
O5 H13 O5 0.77(6) 1.89(6) 2.659(3) 175(7) 2_677
