#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:42:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179390 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/87/4328767.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_4328767
loop_
_publ_author_name
'Juan Diwu'
'Shuao Wang'
'Thomas E. Albrecht-Schmitt'
_publ_section_title
;
 Periodic Trends in Hexanuclear Actinide Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4088
_journal_page_last               4093
_journal_paper_doi               10.1021/ic2023242
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C72 H30 N32.11 Np12 O159 P24 Rb3.89'
_chemical_formula_weight         7808.58
_chemical_name_common            'neptunium 1,2-Phenyldiphosphonate cluster'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.14
_cell_angle_beta                 97.14
_cell_angle_gamma                97.14
_cell_formula_units_Z            1
_cell_length_a                   17.1998(7)
_cell_length_b                   17.1998(7)
_cell_length_c                   17.1998(7)
_cell_measurement_reflns_used    7589
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.21
_cell_volume                     4958.9(3)
_computing_cell_refinement       'SMART SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43733
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    7.500
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   shelxprep
_exptl_crystal_colour            'pale yellow-green'
_exptl_crystal_density_diffrn    2.615
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagon plate'
_exptl_crystal_F_000             3579
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.795
_refine_diff_density_min         -2.471
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0368
_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)+(0.0529P)²+65.1458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                6224
_reflns_number_total             7589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2023242_si_002_2.cif
_cod_data_source_block           Np6-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4959.1(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4328767
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
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
Np1 Np 0.749183(16) 1.004405(16) 0.025884(16) 0.01617(8) Uani 1 1 d .
Np2 Np 0.541254(18) 0.490480(17) 0.249913(17) 0.02211(9) Uani 1 1 d .
Rb1 Rb 0.84569(12) 0.84569(12) -0.15431(12) 0.0478(6) Uani 0.67 3 d SP
N111 N 0.84569(12) 0.84569(12) -0.15431(12) 0.0478(6) Uani 0.33 3 d SP
P1 P 0.87356(11) 0.85788(11) 0.07246(11) 0.0163(3) Uani 1 1 d .
Rb2 Rb 0.54753(12) 0.92156(12) 0.17026(12) 0.0406(5) Uani 0.40 1 d P
N112 N 0.54753(12) 0.92156(12) 0.17026(12) 0.0406(5) Uani 0.60 1 d P
P2 P 0.78082(11) 1.22121(11) 0.06499(12) 0.0208(4) Uani 1 1 d .
P3 P 0.38622(12) 0.57110(12) 0.34560(12) 0.0212(4) Uani 1 1 d .
P4 P 0.48925(13) 0.69211(12) 0.24340(13) 0.0256(4) Uani 1 1 d .
O1 O 0.8005(3) 1.0229(3) -0.0852(3) 0.0186(10) Uani 1 1 d .
O2 O 0.5282(3) 0.6179(3) 0.2368(3) 0.0268(12) Uani 1 1 d .
O3 O 0.8228(3) 0.9017(3) 0.0184(3) 0.0189(10) Uani 1 1 d .
O4 O 0.7524(3) 0.9781(3) 0.1515(3) 0.0222(11) Uani 1 1 d .
O5 O 0.4285(3) 0.5042(3) 0.3106(3) 0.0251(11) Uani 1 1 d .
O6 O 0.7391(3) 1.1388(3) 0.0361(3) 0.0264(12) Uani 1 1 d .
O7 O 0.5997(3) 0.5550(3) 0.3665(3) 0.0266(12) Uani 1 1 d .
O8 O 0.8681(3) 1.0681(3) 0.0844(3) 0.0194(10) Uani 1 1 d .
O9 O 0.6487(3) 0.8823(3) 0.0281(4) 0.0316(13) Uani 1 1 d .
O10 O 0.6205(3) 1.0371(4) 0.0753(3) 0.0310(13) Uani 1 1 d .
O11 O 0.6203(3) 1.0296(4) -0.0526(4) 0.0335(14) Uani 1 1 d .
O12 O 0.5369(3) 0.3869(3) 0.3183(3) 0.0243(11) Uani 1 1 d .
O13 O 0.5148(4) 0.7423(4) 0.1772(4) 0.0324(13) Uani 1 1 d .
Rb3 Rb 1.0000 1.0000 0.0000 0.059(3) Uani 0.16 6 d SP
N113 N 1.0000 1.0000 0.0000 0.059(3) Uani 0.84 6 d SP
O14 O 0.7207(3) 1.2822(3) 0.0558(4) 0.0287(12) Uani 1 1 d .
O15 O 0.5108(4) 0.7457(3) 0.3212(3) 0.0304(13) Uani 1 1 d .
O16 O 0.5705(4) 0.3987(4) 0.1325(4) 0.0386(15) Uani 1 1 d .
O17 O 0.6824(3) 0.8920(4) -0.0875(3) 0.0320(13) Uani 1 1 d .
O18 O 0.5893(4) 0.5241(4) 0.1220(4) 0.0369(14) Uani 1 1 d .
O19 O 0.4268(4) 0.3782(4) 0.1903(4) 0.0415(16) Uani 1 1 d .
O20 O 0.5279(4) 1.0836(4) 0.0023(5) 0.052(2) Uani 1 1 d .
C1 C 0.8086(5) 0.7988(4) 0.1233(4) 0.0220(15) Uani 1 1 d .
O21 O 0.4315(4) 0.4850(4) 0.1349(4) 0.0436(16) Uani 1 1 d .
C2 C 0.8169(5) 1.2327(4) 0.1690(5) 0.0233(15) Uani 1 1 d .
C3 C 0.3410(5) 0.6131(5) 0.2635(4) 0.0242(16) Uani 1 1 d .
O22 O 0.5600(5) 0.9626(5) 0.3660(5) 0.060(2) Uani 1 1 d .
N1 N 0.5878(4) 1.0518(4) 0.0083(5) 0.0349(17) Uani 1 1 d .
O1W O 0.5445(5) 0.6582(6) 0.0444(5) 0.063(2) Uani 1 1 d .
C4 C 0.8129(6) 1.2997(5) 0.3011(5) 0.035(2) Uani 1 1 d .
H4A H 0.7911 1.3366 0.3349 0.043 Uiso 1 1 calc R
N2 N 0.6416(4) 0.8540(5) -0.0444(5) 0.0370(18) Uani 1 1 d .
N3 N 0.3977(5) 0.4159(6) 0.1363(5) 0.048(2) Uani 1 1 d .
O23 O 0.5972(5) 0.7921(5) -0.0710(5) 0.070(3) Uani 1 1 d .
N4 N 0.5987(5) 0.4536(5) 0.0956(5) 0.0404(19) Uani 1 1 d .
C5 C 0.7942(5) 0.7171(5) 0.0970(6) 0.0313(18) Uani 1 1 d .
H5A H 0.8218 0.6952 0.0569 0.038 Uiso 1 1 calc R
C6 C 0.3842(5) 0.6618(5) 0.2188(5) 0.0281(17) Uani 1 1 d .
C7 C 0.2595(5) 0.5893(6) 0.2402(5) 0.035(2) Uani 1 1 d .
H7A H 0.2302 0.5564 0.2700 0.042 Uiso 1 1 calc R
C8 C 0.3437(5) 0.6865(5) 0.1519(5) 0.0338(19) Uani 1 1 d .
H8A H 0.3719 0.7196 0.1214 0.041 Uiso 1 1 calc R
C9 C 0.7854(5) 1.2861(5) 0.2194(5) 0.0299(18) Uani 1 1 d .
H9A H 0.7449 1.3137 0.1985 0.036 Uiso 1 1 calc R
C10 C 0.2632(6) 0.6630(6) 0.1302(5) 0.038(2) Uani 1 1 d .
H10A H 0.2365 0.6809 0.0855 0.045 Uiso 1 1 calc R
C11 C 0.2218(5) 0.6145(6) 0.1725(6) 0.038(2) Uani 1 1 d .
H11A H 0.1668 0.5976 0.1559 0.046 Uiso 1 1 calc R
O24 O 0.3390(6) 0.3860(7) 0.0878(6) 0.095(4) Uani 1 1 d .
O2W O 0.7509(5) 0.9741(7) 0.4270(5) 0.077(3) Uani 1 1 d .
C12 C 0.8713(6) 1.2598(6) 0.3323(5) 0.037(2) Uani 1 1 d .
H12A H 0.8898 1.2692 0.3875 0.045 Uiso 1 1 calc R
N5 N 1.6406(10) 0.6406(10) 0.6406(10) 0.080(7) Uani 1 3 d S
N6 N 1.5000 0.5000 0.5000 0.083(10) Uani 1 6 d S
O3W O 0.4633(8) 1.0244(10) 0.2131(8) 0.047(3) Uani 0.50 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'
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Np Np -11.4937 4.1493 '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_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Np1 O8 82.90(18) . .
O1 Np1 O4 155.08(19) . .
O8 Np1 O4 77.38(19) . .
O1 Np1 O3 80.54(18) . .
O8 Np1 O3 79.83(18) . .
O4 Np1 O3 81.10(18) . .
O1 Np1 O6 84.7(2) . .
O8 Np1 O6 73.81(18) . .
O4 Np1 O6 104.0(2) . .
O3 Np1 O6 151.15(18) . .
O1 Np1 O9 120.16(18) . .
O8 Np1 O9 142.59(19) . .
O4 Np1 O9 70.97(19) . .
O3 Np1 O9 76.10(19) . .
O6 Np1 O9 132.62(19) . .
O1 Np1 O11 84.23(19) . .
O8 Np1 O11 140.99(19) . .
O4 Np1 O11 120.7(2) . .
O3 Np1 O11 133.67(19) . .
O6 Np1 O11 68.43(19) . .
O9 Np1 O11 74.5(2) . .
O1 Np1 O10 132.49(19) . .
O8 Np1 O10 121.54(18) . .
O4 Np1 O10 71.76(19) . .
O3 Np1 O10 139.00(19) . .
O6 Np1 O10 67.5(2) . .
O9 Np1 O10 66.38(19) . .
O11 Np1 O10 50.45(19) . .
O1 Np1 O17 70.92(18) . .
O8 Np1 O17 142.20(19) . .
O4 Np1 O17 117.52(19) . .
O3 Np1 O17 69.55(19) . .
O6 Np1 O17 128.03(19) . .
O9 Np1 O17 49.37(19) . .
O11 Np1 O17 64.1(2) . .
O10 Np1 O17 96.24(18) . .
O1 Np1 N1 107.5(2) . .
O8 Np1 N1 132.81(19) . .
O4 Np1 N1 97.1(2) . .
O3 Np1 N1 146.43(19) . .
O6 Np1 N1 62.03(19) . .
O9 Np1 N1 71.7(2) . .
O11 Np1 N1 25.4(2) . .
O10 Np1 N1 25.5(2) . .
O17 Np1 N1 82.2(2) . .
O1 Np1 Rb3 55.82(12) . .
O8 Np1 Rb3 41.89(13) . .
O4 Np1 Rb3 99.29(14) . .
O3 Np1 Rb3 48.86(12) . .
O6 Np1 Rb3 102.49(13) . .
O9 Np1 Rb3 124.89(14) . .
O11 Np1 Rb3 140.00(14) . .
O10 Np1 Rb3 163.41(13) . .
O17 Np1 Rb3 100.31(13) . .
N1 Np1 Rb3 159.92(16) . .
O1 Np1 Rb1 46.21(13) . .
O8 Np1 Rb1 95.18(13) . .
O4 Np1 Rb1 120.40(13) . .
O3 Np1 Rb1 39.89(13) . .
O6 Np1 Rb1 130.90(15) . .
O9 Np1 Rb1 84.35(14) . .
O11 Np1 Rb1 101.99(14) . .
O10 Np1 Rb1 143.27(14) . .
O17 Np1 Rb1 47.03(14) . .
N1 Np1 Rb1 125.72(16) . .
Rb3 Np1 Rb1 53.29(4) . .
O7 Np2 O12 82.1(2) . .
O7 Np2 O2 77.6(2) . .
O12 Np2 O2 152.3(2) . .
O7 Np2 O5 81.2(2) . .
O12 Np2 O5 78.88(19) . .
O2 Np2 O5 79.67(19) . .
O7 Np2 O15 72.5(2) . 5_666
O12 Np2 O15 88.4(2) . 5_666
O2 Np2 O15 102.9(2) . 5_666
O5 Np2 O15 152.15(19) . 5_666
O7 Np2 O21 146.1(2) . .
O12 Np2 O21 117.0(2) . .
O2 Np2 O21 73.9(2) . .
O5 Np2 O21 75.9(2) . .
O15 Np2 O21 131.7(2) 5_666 .
O7 Np2 O16 140.6(2) . .
O12 Np2 O16 88.1(2) . .
O2 Np2 O16 119.4(2) . .
O5 Np2 O16 134.1(2) . .
O15 Np2 O16 69.2(2) 5_666 .
O21 Np2 O16 71.3(2) . .
O7 Np2 O18 120.7(2) . .
O12 Np2 O18 137.0(2) . .
O2 Np2 O18 70.4(2) . .
O5 Np2 O18 136.1(2) . .
O15 Np2 O18 68.2(2) 5_666 .
O21 Np2 O18 65.5(2) . .
O16 Np2 O18 50.5(2) . .
O7 Np2 O19 140.2(2) . .
O12 Np2 O19 67.2(2) . .
O2 Np2 O19 120.0(2) . .
O5 Np2 O19 69.0(2) . .
O15 Np2 O19 128.3(2) 5_666 .
O21 Np2 O19 50.0(2) . .
O16 Np2 O19 65.4(2) . .
O18 Np2 O19 99.0(2) . .
O7 Np2 N4 132.8(2) . .
O12 Np2 N4 112.1(2) . .
O2 Np2 N4 95.5(2) . .
O5 Np2 N4 144.2(2) . .
O15 Np2 N4 63.6(2) 5_666 .
O21 Np2 N4 68.7(2) . .
O16 Np2 N4 25.4(2) . .
O18 Np2 N4 25.3(2) . .
O19 Np2 N4 83.7(2) . .
O7 Np2 N3 152.2(2) . .
O12 Np2 N3 92.5(2) . .
O2 Np2 N3 96.8(2) . .
O5 Np2 N3 70.9(2) . .
O15 Np2 N3 134.9(2) 5_666 .
O21 Np2 N3 24.7(2) . .
O16 Np2 N3 65.8(2) . .
O18 Np2 N3 81.4(2) . .
O19 Np2 N3 25.3(2) . .
N4 Np2 N3 74.5(3) . .
O3 Rb1 O3 90.49(14) . 3_564
O3 Rb1 O3 90.49(15) . 2_654
O3 Rb1 O3 90.49(15) 3_564 2_654
O3 Rb1 O17 142.24(15) . 3_564
O3 Rb1 O17 51.91(14) 3_564 3_564
O3 Rb1 O17 92.88(14) 2_654 3_564
O3 Rb1 O17 92.88(14) . 2_654
O3 Rb1 O17 142.24(15) 3_564 2_654
O3 Rb1 O17 51.91(14) 2_654 2_654
O17 Rb1 O17 118.33(5) 3_564 2_654
O3 Rb1 O17 51.91(14) . .
O3 Rb1 O17 92.88(14) 3_564 .
O3 Rb1 O17 142.24(15) 2_654 .
O17 Rb1 O17 118.33(5) 3_564 .
O17 Rb1 O17 118.33(5) 2_654 .
O3 Rb1 O1 53.98(13) . .
O3 Rb1 O1 45.38(12) 3_564 .
O3 Rb1 O1 113.77(15) 2_654 .
O17 Rb1 O1 90.74(14) 3_564 .
O17 Rb1 O1 145.92(15) 2_654 .
O17 Rb1 O1 50.29(13) . .
O3 Rb1 O1 113.77(15) . 3_564
O3 Rb1 O1 53.98(13) 3_564 3_564
O3 Rb1 O1 45.37(12) 2_654 3_564
O17 Rb1 O1 50.29(13) 3_564 3_564
O17 Rb1 O1 90.74(14) 2_654 3_564
O17 Rb1 O1 145.92(15) . 3_564
O1 Rb1 O1 95.70(12) . 3_564
O3 Rb1 O1 45.37(12) . 2_654
O3 Rb1 O1 113.77(15) 3_564 2_654
O3 Rb1 O1 53.98(13) 2_654 2_654
O17 Rb1 O1 145.92(15) 3_564 2_654
O17 Rb1 O1 50.29(13) 2_654 2_654
O17 Rb1 O1 90.74(14) . 2_654
O1 Rb1 O1 95.70(12) . 2_654
O1 Rb1 O1 95.70(12) 3_564 2_654
O3 Rb1 P1 102.26(12) . 2_654
O3 Rb1 P1 71.81(10) 3_564 2_654
O3 Rb1 P1 22.23(9) 2_654 2_654
O17 Rb1 P1 71.99(11) 3_564 2_654
O17 Rb1 P1 70.72(11) 2_654 2_654
O17 Rb1 P1 150.81(14) . 2_654
O1 Rb1 P1 105.57(11) . 2_654
O1 Rb1 P1 23.15(9) 3_564 2_654
O1 Rb1 P1 74.04(10) 2_654 2_654
O3 Rb1 P1 71.81(10) . 3_564
O3 Rb1 P1 22.23(9) 3_564 3_564
O3 Rb1 P1 102.26(12) 2_654 3_564
O17 Rb1 P1 70.72(11) 3_564 3_564
O17 Rb1 P1 150.81(14) 2_654 3_564
O17 Rb1 P1 71.99(11) . 3_564
O1 Rb1 P1 23.16(9) . 3_564
O1 Rb1 P1 74.04(10) 3_564 3_564
O1 Rb1 P1 105.57(11) 2_654 3_564
P1 Rb1 P1 87.99(7) 2_654 3_564
O3 Rb1 P1 22.23(9) . .
O3 Rb1 P1 102.26(12) 3_564 .
O3 Rb1 P1 71.81(10) 2_654 .
O17 Rb1 P1 150.81(14) 3_564 .
O17 Rb1 P1 71.99(11) 2_654 .
O17 Rb1 P1 70.72(11) . .
O1 Rb1 P1 74.04(10) . .
O1 Rb1 P1 105.57(11) 3_564 .
O1 Rb1 P1 23.15(9) 2_654 .
P1 Rb1 P1 87.99(7) 2_654 .
P1 Rb1 P1 87.99(7) 3_564 .
O8 P1 O1 111.9(3) 6_766 2_654
O8 P1 O3 110.8(3) 6_766 .
O1 P1 O3 109.8(3) 2_654 .
O8 P1 C1 109.7(3) 6_766 .
O1 P1 C1 106.5(3) 2_654 .
O3 P1 C1 107.9(3) . .
O8 P1 Rb3 62.2(2) 6_766 .
O1 P1 Rb3 82.58(19) 2_654 .
O3 P1 Rb3 71.8(2) . .
C1 P1 Rb3 170.0(3) . .
O8 P1 Rb1 127.5(2) 6_766 .
O1 P1 Rb1 59.8(2) 2_654 .
O3 P1 Rb1 50.05(19) . .
C1 P1 Rb1 122.5(3) . .
Rb3 P1 Rb1 65.36(5) . .
O3W Rb2 O10 87.4(3) . .
O3W Rb2 O20 89.7(3) . 4_675
O10 Rb2 O20 62.07(18) . 4_675
O3W Rb2 O13 126.8(4) . .
O10 Rb2 O13 141.52(18) . .
O20 Rb2 O13 97.14(18) 4_675 .
O3W Rb2 O9 137.8(3) . .
O10 Rb2 O9 53.56(16) . .
O20 Rb2 O9 60.10(17) 4_675 .
O13 Rb2 O9 88.25(16) . .
O3W Rb2 O14 112.6(3) . 6_766
O10 Rb2 O14 86.90(16) . 6_766
O20 Rb2 O14 141.43(18) 4_675 6_766
O13 Rb2 O14 93.90(17) . 6_766
O9 Rb2 O14 83.54(15) . 6_766
O3W Rb2 O22 67.0(4) . .
O10 Rb2 O22 121.33(18) . .
O20 Rb2 O22 155.4(2) 4_675 .
O13 Rb2 O22 91.40(18) . .
O9 Rb2 O22 143.6(2) . .
O14 Rb2 O22 60.14(18) 6_766 .
O3W Rb2 O11 54.4(3) . 4_675
O10 Rb2 O11 77.30(16) . 4_675
O20 Rb2 O11 37.64(17) 4_675 4_675
O13 Rb2 O11 106.59(16) . 4_675
O9 Rb2 O11 97.09(16) . 4_675
O14 Rb2 O11 159.50(16) 6_766 4_675
O22 Rb2 O11 117.75(19) . 4_675
O3W Rb2 O4 120.6(3) . .
O10 Rb2 O4 50.01(14) . .
O20 Rb2 O4 99.89(16) 4_675 .
O13 Rb2 O4 110.10(15) . .
O9 Rb2 O4 48.11(13) . .
O14 Rb2 O4 41.88(13) 6_766 .
O22 Rb2 O4 98.74(17) . .
O11 Rb2 O4 126.69(14) 4_675 .
O3W Rb2 P2 127.1(3) . 6_766
O10 Rb2 P2 72.26(12) . 6_766
O20 Rb2 P2 119.20(15) 4_675 6_766
O13 Rb2 P2 94.71(13) . 6_766
O9 Rb2 P2 60.96(12) . 6_766
O14 Rb2 P2 22.68(10) 6_766 6_766
O22 Rb2 P2 82.80(16) . 6_766
O11 Rb2 P2 149.24(12) 4_675 6_766
O4 Rb2 P2 22.55(9) . 6_766
O3W Rb2 Np1 116.0(3) . .
O10 Rb2 Np1 29.68(11) . .
O20 Rb2 Np1 72.29(14) 4_675 .
O13 Rb2 Np1 116.31(13) . .
O9 Rb2 Np1 31.22(10) . .
O14 Rb2 Np1 69.69(10) 6_766 .
O22 Rb2 Np1 123.92(15) . .
O11 Rb2 Np1 100.47(11) 4_675 .
O4 Rb2 Np1 27.82(8) . .
P2 Rb2 Np1 49.37(4) 6_766 .
O6 P2 O4 115.1(3) . 5_676
O6 P2 O14 109.8(3) . .
O4 P2 O14 106.5(3) 5_676 .
O6 P2 C2 110.9(3) . .
O4 P2 C2 108.6(3) 5_676 .
O14 P2 C2 105.6(4) . .
O6 P2 Rb2 158.5(2) . 5_676
O4 P2 Rb2 66.3(2) 5_676 5_676
O14 P2 Rb2 52.5(2) . 5_676
C2 P2 Rb2 87.6(3) . 5_676
O7 P3 O12 112.6(3) 6_666 2
O7 P3 O5 110.4(3) 6_666 .
O12 P3 O5 110.0(3) 2 .
O7 P3 C3 110.4(4) 6_666 .
O12 P3 C3 106.3(3) 2 .
O5 P3 C3 106.8(3) . .
O15 P4 O2 115.5(3) . .
O15 P4 O13 106.8(3) . .
O2 P4 O13 108.2(3) . .
O15 P4 C6 112.4(4) . .
O2 P4 C6 107.2(4) . .
O13 P4 C6 106.3(4) . .
P1 O1 Np1 148.3(3) 3_564 .
P1 O1 Rb1 97.0(2) 3_564 .
Np1 O1 Rb1 104.91(17) . .
P4 O2 Np2 156.0(3) . .
P1 O3 Np1 140.0(3) . .
P1 O3 Rb1 107.7(2) . .
Np1 O3 Rb1 111.70(18) . .
P1 O3 Rb3 82.7(2) . .
Np1 O3 Rb3 100.23(16) . .
Rb1 O3 Rb3 76.01(12) . .
P2 O4 Np1 153.2(3) 6_766 .
P2 O4 Rb2 91.1(2) 6_766 .
Np1 O4 Rb2 104.03(18) . .
P3 O5 Np2 138.3(3) . .
P2 O6 Np1 145.7(3) . .
P3 O7 Np2 161.5(4) 5_666 .
P1 O8 Np1 158.3(3) 5_676 .
P1 O8 Rb3 92.4(2) 5_676 .
Np1 O8 Rb3 109.28(18) . .
N2 O9 Np1 98.2(5) . .
N2 O9 Rb2 142.5(5) . .
Np1 O9 Rb2 107.93(19) . .
N1 O10 Np1 95.4(4) . .
N1 O10 Rb2 124.7(5) . .
Np1 O10 Rb2 115.2(2) . .
N1 O11 Np1 95.8(5) . .
N1 O11 Rb2 87.0(4) . 4_675
Np1 O11 Rb2 174.4(2) . 4_675
P3 O12 Np2 150.4(3) 3 .
P4 O13 Rb2 133.3(3) . .
O8 Rb3 O8 180.000(1) 6_766 3_564
O8 Rb3 O8 119.678(18) 6_766 5_676
O8 Rb3 O8 60.322(17) 3_564 5_676
O8 Rb3 O8 60.322(17) 6_766 2_654
O8 Rb3 O8 119.678(18) 3_564 2_654
O8 Rb3 O8 180.0 5_676 2_654
O8 Rb3 O8 119.678(17) 6_766 4_775
O8 Rb3 O8 60.322(18) 3_564 4_775
O8 Rb3 O8 119.678(17) 5_676 4_775
O8 Rb3 O8 60.322(18) 2_654 4_775
O8 Rb3 O8 60.322(17) 6_766 .
O8 Rb3 O8 119.678(18) 3_564 .
O8 Rb3 O8 60.323(17) 5_676 .
O8 Rb3 O8 119.677(18) 2_654 .
O8 Rb3 O8 180.0 4_775 .
O8 Rb3 O3 45.19(12) 6_766 .
O8 Rb3 O3 134.81(12) 3_564 .
O8 Rb3 O3 89.71(12) 5_676 .
O8 Rb3 O3 90.29(12) 2_654 .
O8 Rb3 O3 126.68(12) 4_775 .
O8 Rb3 O3 53.32(12) . .
O8 Rb3 O3 53.32(12) 6_766 6_766
O8 Rb3 O3 126.68(12) 3_564 6_766
O8 Rb3 O3 134.81(12) 5_676 6_766
O8 Rb3 O3 45.19(12) 2_654 6_766
O8 Rb3 O3 90.29(12) 4_775 6_766
O8 Rb3 O3 89.70(12) . 6_766
O3 Rb3 O3 98.50(13) . 6_766
O8 Rb3 O3 126.68(12) 6_766 3_564
O8 Rb3 O3 53.32(12) 3_564 3_564
O8 Rb3 O3 45.19(12) 5_676 3_564
O8 Rb3 O3 134.81(12) 2_654 3_564
O8 Rb3 O3 89.71(12) 4_775 3_564
O8 Rb3 O3 90.30(12) . 3_564
O3 Rb3 O3 81.50(13) . 3_564
O3 Rb3 O3 180.0 6_766 3_564
O8 Rb3 O3 90.29(12) 6_766 5_676
O8 Rb3 O3 89.71(12) 3_564 5_676
O8 Rb3 O3 53.32(12) 5_676 5_676
O8 Rb3 O3 126.68(12) 2_654 5_676
O8 Rb3 O3 134.81(12) 4_775 5_676
O8 Rb3 O3 45.19(12) . 5_676
O3 Rb3 O3 98.50(13) . 5_676
O3 Rb3 O3 81.50(13) 6_766 5_676
O3 Rb3 O3 98.50(13) 3_564 5_676
O8 Rb3 O3 89.71(12) 6_766 2_654
O8 Rb3 O3 90.29(12) 3_564 2_654
O8 Rb3 O3 126.68(12) 5_676 2_654
O8 Rb3 O3 53.32(12) 2_654 2_654
O8 Rb3 O3 45.19(12) 4_775 2_654
O8 Rb3 O3 134.81(12) . 2_654
O3 Rb3 O3 81.50(13) . 2_654
O3 Rb3 O3 98.50(13) 6_766 2_654
O3 Rb3 O3 81.50(13) 3_564 2_654
O3 Rb3 O3 180.000(1) 5_676 2_654
O8 Rb3 O3 134.81(12) 6_766 4_775
O8 Rb3 O3 45.19(12) 3_564 4_775
O8 Rb3 O3 90.29(12) 5_676 4_775
O8 Rb3 O3 89.71(12) 2_654 4_775
O8 Rb3 O3 53.32(12) 4_775 4_775
O8 Rb3 O3 126.68(12) . 4_775
O3 Rb3 O3 180.0 . 4_775
O3 Rb3 O3 81.50(13) 6_766 4_775
O3 Rb3 O3 98.50(13) 3_564 4_775
O3 Rb3 O3 81.50(13) 5_676 4_775
O3 Rb3 O3 98.50(13) 2_654 4_775
P2 O14 Rb2 104.8(3) . 5_676
P4 O15 Np2 143.0(3) . 6_666
N4 O16 Np2 96.1(5) . .
N2 O17 Np1 95.5(5) . .
N2 O17 Rb1 127.0(5) . .
Np1 O17 Rb1 97.74(18) . .
N4 O18 Np2 96.0(5) . .
N3 O19 Np2 95.1(5) . .
N1 O20 Rb2 113.0(6) . 4_675
C5 C1 C2 119.3(7) . 6_766
C5 C1 P1 116.9(6) . .
C2 C1 P1 123.5(6) 6_766 .
N3 O21 Np2 98.0(5) . .
C9 C2 C1 119.0(7) . 5_676
C9 C2 P2 117.8(6) . .
C1 C2 P2 123.2(6) 5_676 .
C7 C3 C6 119.9(7) . .
C7 C3 P3 116.4(6) . .
C6 C3 P3 123.4(6) . .
N4 O22 Rb2 115.4(7) 6_666 .
O20 N1 O10 122.0(8) . .
O20 N1 O11 121.7(8) . .
O10 N1 O11 116.3(7) . .
O20 N1 Np1 169.5(6) . .
O10 N1 Np1 59.1(4) . .
O11 N1 Np1 58.8(4) . .
C12 C4 C9 120.3(8) . .
O23 N2 O9 120.9(8) . .
O23 N2 O17 122.1(8) . .
O9 N2 O17 116.9(7) . .
O24 N3 O21 121.4(9) . .
O24 N3 O19 121.7(10) . .
O21 N3 O19 116.9(8) . .
O24 N3 Np2 178.4(9) . .
O21 N3 Np2 57.3(4) . .
O19 N3 Np2 59.6(4) . .
O22 N4 O18 121.2(8) 5_666 .
O22 N4 O16 122.5(8) 5_666 .
O18 N4 O16 116.3(7) . .
O22 N4 Np2 170.5(7) 5_666 .
O18 N4 Np2 58.7(4) . .
O16 N4 Np2 58.5(4) . .
C12 C5 C1 120.9(8) 6_766 .
C3 C6 C8 118.7(8) . .
C3 C6 P4 122.3(6) . .
C8 C6 P4 118.9(6) . .
C3 C7 C11 119.4(8) . .
C10 C8 C6 120.6(8) . .
C2 C9 C4 120.7(8) . .
C11 C10 C8 120.7(8) . .
C10 C11 C7 120.7(9) . .
C4 C12 C5 119.8(8) . 5_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Np1 O1 2.242(5) .
Np1 O8 2.248(5) .
Np1 O4 2.257(5) .
Np1 O3 2.297(5) .
Np1 O6 2.326(5) .
Np1 O9 2.556(6) .
Np1 O11 2.561(6) .
Np1 O10 2.568(6) .
Np1 O17 2.611(6) .
Np1 N1 2.980(7) .
Np1 Rb3 4.4005(3) .
Np1 Rb1 4.4850(15) .
Np2 O7 2.221(6) .
Np2 O12 2.253(5) .
Np2 O2 2.267(5) .
Np2 O5 2.337(5) .
Np2 O15 2.360(6) 5_666
Np2 O21 2.543(6) .
Np2 O16 2.545(6) .
Np2 O18 2.551(6) .
Np2 O19 2.591(7) .
Np2 N4 2.969(8) .
Np2 N3 2.992(9) .
Rb1 O3 3.096(5) .
Rb1 O3 3.096(5) 3_564
Rb1 O3 3.096(5) 2_654
Rb1 O17 3.312(6) 3_564
Rb1 O17 3.312(6) 2_654
Rb1 O17 3.312(6) .
Rb1 O1 3.350(5) .
Rb1 O1 3.350(5) 3_564
Rb1 O1 3.350(5) 2_654
Rb1 P1 3.846(3) 2_654
Rb1 P1 3.846(3) 3_564
Rb1 P1 3.846(3) .
P1 O8 1.511(5) 6_766
P1 O1 1.524(5) 2_654
P1 O3 1.528(5) .
P1 C1 1.797(8) .
P1 Rb3 3.5168(18) .
Rb2 O3W 2.520(15) .
Rb2 O10 2.981(6) .
Rb2 O20 3.074(9) 4_675
Rb2 O13 3.085(6) .
Rb2 O9 3.226(6) .
Rb2 O14 3.227(6) 6_766
Rb2 O22 3.328(9) .
Rb2 O11 3.566(6) 4_675
Rb2 O4 3.603(6) .
Rb2 P2 3.934(3) 6_766
P2 O6 1.501(6) .
P2 O4 1.509(5) 5_676
P2 O14 1.569(5) .
P2 C2 1.797(8) .
P2 Rb2 3.934(3) 5_676
P3 O7 1.517(6) 6_666
P3 O12 1.534(6) 2
P3 O5 1.536(6) .
P3 C3 1.800(8) .
P4 O15 1.505(6) .
P4 O2 1.511(6) .
P4 O13 1.583(6) .
P4 C6 1.799(9) .
O1 P1 1.524(5) 3_564
O3 Rb3 3.368(5) .
O4 P2 1.509(5) 6_766
O7 P3 1.517(6) 5_666
O8 P1 1.511(5) 5_676
O8 Rb3 3.113(5) .
O9 N2 1.266(10) .
O10 N1 1.287(10) .
O11 N1 1.287(10) .
O11 Rb2 3.566(6) 4_675
O12 P3 1.534(6) 3
Rb3 O8 3.113(5) 6_766
Rb3 O8 3.113(5) 3_564
Rb3 O8 3.113(5) 5_676
Rb3 O8 3.113(5) 2_654
Rb3 O8 3.113(5) 4_775
Rb3 O3 3.368(5) 6_766
Rb3 O3 3.368(5) 3_564
Rb3 O3 3.368(5) 5_676
Rb3 O3 3.368(5) 2_654
Rb3 O3 3.368(5) 4_775
O14 Rb2 3.227(6) 5_676
O15 Np2 2.360(6) 6_666
O16 N4 1.282(10) .
O17 N2 1.267(10) .
O18 N4 1.277(10) .
O19 N3 1.284(10) .
O20 N1 1.224(10) .
O20 Rb2 3.074(9) 4_675
C1 C5 1.403(11) .
C1 C2 1.417(11) 6_766
O21 N3 1.261(11) .
C2 C9 1.390(11) .
C2 C1 1.416(11) 5_676
C3 C7 1.403(12) .
C3 C6 1.411(11) .
O22 N4 1.246(10) 6_666
C4 C12 1.379(13) .
C4 C9 1.407(12) .
N2 O23 1.231(10) .
N3 O24 1.239(11) .
N4 O22 1.246(10) 5_666
C5 C12 1.387(11) 6_766
C6 C8 1.410(12) .
C7 C11 1.406(12) .
C8 C10 1.383(13) .
C10 C11 1.365(13) .
C12 C5 1.387(11) 5_676
