#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/24/4312411.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_4312411
loop_
_publ_author_name
'Frank R. Fronczek'
'Terry J. Delord'
'Steven F. Watkins'
'Petia Gueorguieva'
'George G. Stanley'
'Annegret S. Zizza'
'Jeffrey B. Cornelius'
'Yves A. Mantz'
'Ronald L. Musselman'
_publ_section_title
;
 A Solid-State Spectral Effect in Eclipsed Tetracyanonickelates: X-ray
 Crystal Structure, Polarized Specular Reflectance Spectroscopy, and ZINDO
 Modeling of Sr[Ni(CN)4].5H2O, Rb2[Ni(CN)4].H2O, and Na2[Ni(CN)4].3H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7026
_journal_page_last               7036
_journal_paper_doi               10.1021/ic0345222
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         '2(Rb 1+), C4 N4 Ni 2-, 1.05(H2 O)'
_chemical_formula_sum            'C4 H2.1 N4 Ni O1.05 Rb2'
_chemical_formula_weight         352.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.621(6)
_cell_angle_beta                 94.263(6)
_cell_angle_gamma                111.795(10)
_cell_formula_units_Z            4
_cell_length_a                   8.6020(10)
_cell_length_b                   9.6930(10)
_cell_length_c                   12.006(2)
_cell_measurement_reflns_used    7348
_cell_measurement_temperature    100
_cell_measurement_theta_max      37.0
_cell_measurement_theta_min      2.5
_cell_volume                     924.0(2)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 1999)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'Direct_methods (SIR, Altomare, et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' ω scans with κ offsets'
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30158
_diffrn_reflns_theta_full        36.9
_diffrn_reflns_theta_max         36.94
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.524
_exptl_absorpt_correction_T_max  0.222
_exptl_absorpt_correction_T_min  0.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            'golden yellow'
_exptl_crystal_density_diffrn    2.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.11
_refine_diff_density_min         -1.48
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.00641(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         8380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0066P)²+2.7108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.062
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                6902
_reflns_number_total             8380
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0345222si20030515_022955.cif
_cod_data_source_block           RbNiCN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C4 H2.10 N4 Ni O1.05 Rb2'
_cod_database_code               4312411
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
Rb1 Rb 0.43734(3) 0.84350(3) 0.655176(19) 0.01442(5) Uani 1 1 d . . .
Rb2 Rb 0.12447(3) 0.59520(3) 0.36644(2) 0.01783(6) Uani 1 1 d . . .
Rb3 Rb 0.09650(3) 0.22873(3) 0.17821(2) 0.01420(5) Uani 1 1 d . . .
Rb4 Rb 0.30279(3) 0.86829(3) 0.08216(2) 0.01532(5) Uani 1 1 d . . .
Ni1 Ni 0.0000 1.0000 0.5000 0.00999(8) Uani 1 2 d S . .
Ni2 Ni 0.5000 0.5000 0.0000 0.00977(8) Uani 1 2 d S . .
Ni3 Ni 0.71947(4) 0.76084(4) 0.25876(3) 0.01232(6) Uani 1 1 d . . .
N1 N 0.0560(3) 0.7346(3) 0.59057(19) 0.0159(4) Uani 1 1 d . . .
N2 N -0.1893(3) 1.0310(3) 0.69666(19) 0.0170(4) Uani 1 1 d . . .
N3 N 0.4495(3) 0.2152(3) 0.11249(19) 0.0170(4) Uani 1 1 d . . .
N4 N 0.2854(3) 0.5775(3) 0.16063(19) 0.0174(4) Uani 1 1 d . . .
N5 N 0.7255(3) 0.4997(3) 0.3855(2) 0.0240(5) Uani 1 1 d . . .
N6 N 0.4911(3) 0.8175(3) 0.4195(2) 0.0212(5) Uani 1 1 d . . .
N7 N 0.7082(3) 1.0269(3) 0.1439(2) 0.0196(4) Uani 1 1 d . . .
N8 N 0.9340(3) 0.7190(3) 0.0811(2) 0.0248(5) Uani 1 1 d . . .
C1 C 0.0347(3) 0.8371(3) 0.55720(19) 0.0121(4) Uani 1 1 d . . .
C2 C -0.1159(3) 1.0190(3) 0.6223(2) 0.0131(4) Uani 1 1 d . . .
C3 C 0.4706(3) 0.3251(3) 0.0696(2) 0.0120(4) Uani 1 1 d . . .
C4 C 0.3699(3) 0.5484(3) 0.1003(2) 0.0133(4) Uani 1 1 d . . .
C5 C 0.7251(3) 0.5985(3) 0.3347(2) 0.0163(4) Uani 1 1 d . . .
C6 C 0.5819(3) 0.7954(3) 0.3612(2) 0.0151(4) Uani 1 1 d . . .
C7 C 0.7133(3) 0.9243(3) 0.1869(2) 0.0143(4) Uani 1 1 d . . .
C8 C 0.8516(3) 0.7318(3) 0.1500(2) 0.0174(5) Uani 1 1 d . . .
O1 O -0.1165(3) 0.3945(3) 0.1363(2) 0.0270(5) Uani 1 1 d . . .
O2 O 0.3335(3) 0.3784(3) 0.37172(18) 0.0265(5) Uani 1 1 d . . .
O3 O 0.0000 0.0000 0.0000 0.037(6) Uani 0.197(13) 2 d SP . .
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'
Ni Ni 0.3393 1.1124 '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'
O O 0.0106 0.0060 '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
N6 Rb1 N3 142.78(7) . 2_666 ?
N6 Rb1 N2 86.72(7) . 1_655 ?
N3 Rb1 N2 73.72(6) 2_666 1_655 ?
N6 Rb1 N1 89.95(7) . . ?
N3 Rb1 N1 116.87(6) 2_666 . ?
N2 Rb1 N1 164.06(6) 1_655 . ?
N6 Rb1 N5 81.71(7) . 2_666 ?
N3 Rb1 N5 85.05(7) 2_666 2_666 ?
N2 Rb1 N5 126.59(7) 1_655 2_666 ?
N1 Rb1 N5 68.12(6) . 2_666 ?
N6 Rb1 N7 151.33(7) . 2_676 ?
N3 Rb1 N7 65.31(6) 2_666 2_676 ?
N2 Rb1 N7 101.52(6) 1_655 2_676 ?
N1 Rb1 N7 74.57(6) . 2_676 ?
N5 Rb1 N7 113.11(7) 2_666 2_676 ?
N6 Rb1 N6 77.59(7) . 2_676 ?
N3 Rb1 N6 122.29(6) 2_666 2_676 ?
N2 Rb1 N6 70.34(6) 1_655 2_676 ?
N1 Rb1 N6 93.72(6) . 2_676 ?
N5 Rb1 N6 152.45(7) 2_666 2_676 ?
N7 Rb1 N6 79.48(6) 2_676 2_676 ?
N6 Rb1 O2 72.17(6) . 2_666 ?
N3 Rb1 O2 71.45(6) 2_666 2_666 ?
N2 Rb1 O2 69.94(6) 1_655 2_666 ?
N1 Rb1 O2 123.65(6) . 2_666 ?
N5 Rb1 O2 56.84(6) 2_666 2_666 ?
N7 Rb1 O2 136.48(6) 2_676 2_666 ?
N6 Rb1 O2 130.70(6) 2_676 2_666 ?
N6 Rb1 C7 133.30(7) . 2_676 ?
N3 Rb1 C7 81.66(6) 2_666 2_676 ?
N2 Rb1 C7 98.31(6) 1_655 2_676 ?
N1 Rb1 C7 72.88(6) . 2_676 ?
N5 Rb1 C7 126.78(6) 2_666 2_676 ?
N7 Rb1 C7 18.97(6) 2_676 2_676 ?
N6 Rb1 C7 61.21(6) 2_676 2_676 ?
O2 Rb1 C7 152.68(6) 2_666 2_676 ?
N6 Rb1 C1 86.03(6) . . ?
N3 Rb1 C1 127.40(6) 2_666 . ?
N2 Rb1 C1 145.68(6) 1_655 . ?
N1 Rb1 C1 18.39(6) . . ?
N5 Rb1 C1 85.34(6) 2_666 . ?
N7 Rb1 C1 71.63(6) 2_676 . ?
N6 Rb1 C1 75.34(6) 2_676 . ?
O2 Rb1 C1 138.00(5) 2_666 . ?
C7 Rb1 C1 64.07(6) 2_676 . ?
N6 Rb1 C6 93.27(7) . 2_676 ?
N3 Rb1 C6 113.93(6) 2_666 2_676 ?
N2 Rb1 C6 81.20(6) 1_655 2_676 ?
N1 Rb1 C6 83.44(6) . 2_676 ?
N5 Rb1 C6 151.03(6) 2_666 2_676 ?
N7 Rb1 C6 61.58(6) 2_676 2_676 ?
N6 Rb1 C6 18.78(6) 2_676 2_676 ?
O2 Rb1 C6 148.04(6) 2_666 2_676 ?
C7 Rb1 C6 42.89(6) 2_676 2_676 ?
C1 Rb1 C6 65.80(6) . 2_676 ?
N6 Rb1 C2 70.34(6) . 1_655 ?
N3 Rb1 C2 85.47(6) 2_666 1_655 ?
N2 Rb1 C2 17.06(6) 1_655 1_655 ?
N1 Rb1 C2 157.66(6) . 1_655 ?
N5 Rb1 C2 117.19(6) 2_666 1_655 ?
N7 Rb1 C2 118.18(6) 2_676 1_655 ?
N6 Rb1 C2 72.34(6) 2_676 1_655 ?
O2 Rb1 C2 61.29(5) 2_666 1_655 ?
C7 Rb1 C2 112.78(6) 2_676 1_655 ?
C1 Rb1 C2 143.19(6) . 1_655 ?
C6 Rb1 C2 87.20(6) 2_676 1_655 ?
N4 Rb2 N1 102.89(6) . 2_566 ?
N4 Rb2 N6 75.52(7) . . ?
N1 Rb2 N6 132.95(7) 2_566 . ?
N4 Rb2 N1 158.55(6) . . ?
N1 Rb2 N1 97.37(6) 2_566 . ?
N6 Rb2 N1 85.57(6) . . ?
N4 Rb2 O2 65.36(6) . . ?
N1 Rb2 O2 60.65(6) 2_566 . ?
N6 Rb2 O2 77.50(6) . . ?
N1 Rb2 O2 120.68(6) . . ?
N4 Rb2 N5 126.36(7) . 1_455 ?
N1 Rb2 N5 66.25(6) 2_566 1_455 ?
N6 Rb2 N5 150.97(7) . 1_455 ?
N1 Rb2 N5 68.68(7) . 1_455 ?
O2 Rb2 N5 126.76(6) . 1_455 ?
N4 Rb2 O1 60.99(6) . . ?
N1 Rb2 O1 68.35(6) 2_566 . ?
N6 Rb2 O1 135.92(6) . . ?
N1 Rb2 O1 135.14(6) . . ?
O2 Rb2 O1 90.06(5) . . ?
N5 Rb2 O1 66.66(6) 1_455 . ?
N4 Rb2 C5 117.24(7) . 1_455 ?
N1 Rb2 C5 84.54(6) 2_566 1_455 ?
N6 Rb2 C5 138.97(7) . 1_455 ?
N1 Rb2 C5 71.37(6) . 1_455 ?
O2 Rb2 C5 143.47(6) . 1_455 ?
N5 Rb2 C5 19.69(6) 1_455 1_455 ?
O1 Rb2 C5 65.24(6) . 1_455 ?
N4 Rb2 N5 119.44(6) . 2_666 ?
N1 Rb2 N5 66.59(6) 2_566 2_666 ?
N6 Rb2 N5 73.63(7) . 2_666 ?
N1 Rb2 N5 62.85(6) . 2_666 ?
O2 Rb2 N5 57.83(6) . 2_666 ?
N5 Rb2 N5 104.25(6) 1_455 2_666 ?
O1 Rb2 N5 133.45(6) . 2_666 ?
C5 Rb2 N5 120.37(6) 1_455 2_666 ?
N4 Rb2 C1 144.56(6) . . ?
N1 Rb2 C1 112.21(6) 2_566 . ?
N6 Rb2 C1 83.92(6) . . ?
N1 Rb2 C1 18.89(6) . . ?
O2 Rb2 C1 137.62(6) . . ?
N5 Rb2 C1 67.35(6) 1_455 . ?
O1 Rb2 C1 128.12(5) . . ?
C5 Rb2 C1 63.30(6) 1_455 . ?
N5 Rb2 C1 80.53(6) 2_666 . ?
N4 Rb2 N2 85.77(6) . 2_576 ?
N1 Rb2 N2 160.49(6) 2_566 2_576 ?
N6 Rb2 N2 65.90(6) . 2_576 ?
N1 Rb2 N2 77.20(5) . 2_576 ?
O2 Rb2 N2 138.17(5) . 2_576 ?
N5 Rb2 N2 94.48(6) 1_455 2_576 ?
O1 Rb2 N2 102.10(5) . 2_576 ?
C5 Rb2 N2 75.96(6) 1_455 2_576 ?
N5 Rb2 N2 124.40(6) 2_666 2_576 ?
C1 Rb2 N2 59.33(5) . 2_576 ?
N4 Rb2 C6 59.85(6) . . ?
N1 Rb2 C6 126.55(6) 2_566 . ?
N6 Rb2 C6 16.78(6) . . ?
N1 Rb2 C6 102.11(6) . . ?
O2 Rb2 C6 66.58(6) . . ?
N5 Rb2 C6 166.14(6) 1_455 . ?
O1 Rb2 C6 120.83(5) . . ?
C5 Rb2 C6 148.88(6) 1_455 . ?
N5 Rb2 C6 79.21(6) 2_666 . ?
C1 Rb2 C6 100.49(6) . . ?
N2 Rb2 C6 72.93(6) 2_576 . ?
O3 Rb3 O1 105.48(5) . . ?
O3 Rb3 O2 146.54(5) . . ?
O1 Rb3 O2 107.70(7) . . ?
O3 Rb3 N7 64.74(4) . 1_445 ?
O1 Rb3 N7 66.43(7) . 1_445 ?
O2 Rb3 N7 134.50(6) . 1_445 ?
O3 Rb3 N8 55.06(5) . 2_665 ?
O1 Rb3 N8 69.80(7) . 2_665 ?
O2 Rb3 N8 135.54(7) . 2_665 ?
N7 Rb3 N8 86.83(6) 1_445 2_665 ?
O3 Rb3 N4 126.96(4) . . ?
O1 Rb3 N4 64.07(6) . . ?
O2 Rb3 N4 66.47(6) . . ?
N7 Rb3 N4 130.40(6) 1_445 . ?
N8 Rb3 N4 73.83(7) 2_665 . ?
O3 Rb3 N1 133.67(4) . 2_566 ?
O1 Rb3 N1 72.86(6) . 2_566 ?
O2 Rb3 N1 62.54(6) . 2_566 ?
N7 Rb3 N1 73.26(6) 1_445 2_566 ?
N8 Rb3 N1 142.25(6) 2_665 2_566 ?
N4 Rb3 N1 94.85(6) . 2_566 ?
O3 Rb3 N3 75.84(4) . . ?
O1 Rb3 N3 140.56(6) . . ?
O2 Rb3 N3 75.92(6) . . ?
N7 Rb3 N3 138.58(6) 1_445 . ?
N8 Rb3 N3 80.54(6) 2_665 . ?
N4 Rb3 N3 83.40(6) . . ?
N1 Rb3 N3 134.89(6) 2_566 . ?
O3 Rb3 N2 79.51(4) . 2_566 ?
O1 Rb3 N2 151.80(6) . 2_566 ?
O2 Rb3 N2 73.39(6) . 2_566 ?
N7 Rb3 N2 92.30(6) 1_445 2_566 ?
N8 Rb3 N2 129.86(6) 2_665 2_566 ?
N4 Rb3 N2 135.04(6) . 2_566 ?
N1 Rb3 N2 83.65(6) 2_566 2_566 ?
N3 Rb3 N2 67.62(6) . 2_566 ?
O3 Rb3 C4 110.95(4) . . ?
O1 Rb3 C4 78.35(6) . . ?
O2 Rb3 C4 72.20(6) . . ?
N7 Rb3 C4 140.45(6) 1_445 . ?
N8 Rb3 C4 63.75(7) 2_665 . ?
N4 Rb3 C4 20.25(6) . . ?
N1 Rb3 C4 113.75(6) 2_566 . ?
N3 Rb3 C4 65.20(6) . . ?
N2 Rb3 C4 126.57(6) 2_566 . ?
O3 Rb3 C3 81.80(4) . . ?
O1 Rb3 C3 120.59(6) . . ?
O2 Rb3 C3 77.81(6) . . ?
N7 Rb3 C3 145.93(6) 1_445 . ?
N8 Rb3 C3 67.87(6) 2_665 . ?
N4 Rb3 C3 65.43(6) . . ?
N1 Rb3 C3 140.28(6) 2_566 . ?
N3 Rb3 C3 20.10(5) . . ?
N2 Rb3 C3 87.47(6) 2_566 . ?
C4 Rb3 C3 46.11(6) . . ?
O3 Rb3 C1 122.51(4) . 2_566 ?
O1 Rb3 C1 91.02(6) . 2_566 ?
O2 Rb3 C1 61.37(6) . 2_566 ?
N7 Rb3 C1 73.43(6) 1_445 2_566 ?
N8 Rb3 C1 156.95(6) 2_665 2_566 ?
N4 Rb3 C1 109.95(6) . 2_566 ?
N1 Rb3 C1 19.57(6) 2_566 2_566 ?
N3 Rb3 C1 122.19(6) . 2_566 ?
N2 Rb3 C1 64.23(6) 2_566 2_566 ?
C4 Rb3 C1 126.36(6) . 2_566 ?
C3 Rb3 C1 134.94(6) . 2_566 ?
N7 Rb4 N8 95.34(7) 2_675 1_455 ?
N7 Rb4 N4 132.10(7) 2_675 . ?
N8 Rb4 N4 80.66(7) 1_455 . ?
N7 Rb4 N3 73.50(6) 2_675 1_565 ?
N8 Rb4 N3 116.60(7) 1_455 1_565 ?
N4 Rb4 N3 149.93(6) . 1_565 ?
N7 Rb4 N2 129.72(7) 2_675 2_576 ?
N8 Rb4 N2 70.58(6) 1_455 2_576 ?
N4 Rb4 N2 94.15(6) . 2_576 ?
N3 Rb4 N2 71.29(6) 1_565 2_576 ?
N7 Rb4 N7 97.02(6) 2_675 . ?
N8 Rb4 N7 167.09(7) 1_455 . ?
N4 Rb4 N7 93.74(7) . . ?
N3 Rb4 N7 63.88(6) 1_565 . ?
N2 Rb4 N7 98.44(6) 2_576 . ?
N7 Rb4 C4 116.28(6) 2_675 . ?
N8 Rb4 C4 93.59(7) 1_455 . ?
N4 Rb4 C4 19.77(6) . . ?
N3 Rb4 C4 147.98(6) 1_565 . ?
N2 Rb4 C4 112.69(6) 2_576 . ?
N7 Rb4 C4 84.29(6) . . ?
N7 Rb4 O3 60.65(5) 2_675 1_565 ?
N8 Rb4 O3 51.74(6) 1_455 1_565 ?
N4 Rb4 O3 132.34(5) . 1_565 ?
N3 Rb4 O3 70.20(4) 1_565 1_565 ?
N2 Rb4 O3 74.18(4) 2_576 1_565 ?
N7 Rb4 O3 133.22(5) . 1_565 ?
C4 Rb4 O3 141.78(4) . 1_565 ?
N7 Rb4 O1 62.43(6) 2_675 2_565 ?
N8 Rb4 O1 65.76(6) 1_455 2_565 ?
N4 Rb4 O1 72.87(6) . 2_565 ?
N3 Rb4 O1 135.70(6) 1_565 2_565 ?
N2 Rb4 O1 135.83(6) 2_576 2_565 ?
N7 Rb4 O1 123.86(6) . 2_565 ?
C4 Rb4 O1 64.86(6) . 2_565 ?
O3 Rb4 O1 83.98(4) 1_565 2_565 ?
N7 Rb4 C7 111.52(6) 2_675 . ?
N8 Rb4 C7 151.59(7) 1_455 . ?
N4 Rb4 C7 74.57(7) . . ?
N3 Rb4 C7 81.21(6) 1_565 . ?
N2 Rb4 C7 97.29(6) 2_576 . ?
N7 Rb4 C7 19.31(6) . . ?
C4 Rb4 C7 66.80(6) . . ?
O3 Rb4 C7 151.41(4) 1_565 . ?
O1 Rb4 C7 118.15(6) 2_565 . ?
N7 Rb4 N3 61.90(6) 2_675 2_665 ?
N8 Rb4 N3 125.51(6) 1_455 2_665 ?
N4 Rb4 N3 81.77(6) . 2_665 ?
N3 Rb4 N3 103.80(5) 1_565 2_665 ?
N2 Rb4 N3 161.90(6) 2_576 2_665 ?
N7 Rb4 N3 64.45(6) . 2_665 ?
C4 Rb4 N3 62.01(6) . 2_665 ?
O3 Rb4 N3 121.36(4) 1_565 2_665 ?
O1 Rb4 N3 59.80(5) 2_565 2_665 ?
C7 Rb4 N3 64.62(6) . 2_665 ?
N7 Rb4 C3 77.83(6) 2_675 2_665 ?
N8 Rb4 C3 118.28(6) 1_455 2_665 ?
N4 Rb4 C3 63.36(6) . 2_665 ?
N3 Rb4 C3 119.41(6) 1_565 2_665 ?
N2 Rb4 C3 151.77(6) 2_576 2_665 ?
N7 Rb4 C3 68.29(6) . 2_665 ?
C4 Rb4 C3 43.59(6) . 2_665 ?
O3 Rb4 C3 133.30(4) 1_565 2_665 ?
O1 Rb4 C3 56.83(5) 2_565 2_665 ?
C7 Rb4 C3 61.76(6) . 2_665 ?
N3 Rb4 C3 18.41(5) 2_665 2_665 ?
C1 Ni1 C1 180.00(13) . 2_576 ?
C1 Ni1 C2 88.92(10) . 2_576 ?
C1 Ni1 C2 91.08(10) 2_576 2_576 ?
C1 Ni1 C2 91.08(10) . . ?
C1 Ni1 C2 88.92(10) 2_576 . ?
C2 Ni1 C2 179.999(1) 2_576 . ?
C4 Ni2 C4 180.00(11) . 2_665 ?
C4 Ni2 C3 90.02(10) . 2_665 ?
C4 Ni2 C3 89.98(10) 2_665 2_665 ?
C4 Ni2 C3 89.98(10) . . ?
C4 Ni2 C3 90.02(10) 2_665 . ?
C3 Ni2 C3 180.0 2_665 . ?
C7 Ni3 C5 178.51(11) . . ?
C7 Ni3 C8 88.41(12) . . ?
C5 Ni3 C8 92.89(12) . . ?
C7 Ni3 C6 88.54(11) . . ?
C5 Ni3 C6 90.18(11) . . ?
C8 Ni3 C6 176.59(12) . . ?
C1 N1 Rb1 104.81(18) . . ?
C1 N1 Rb2 143.40(19) . 2_566 ?
Rb1 N1 Rb2 111.78(7) . 2_566 ?
C1 N1 Rb2 99.53(17) . . ?
Rb1 N1 Rb2 86.25(6) . . ?
Rb2 N1 Rb2 82.63(6) 2_566 . ?
C1 N1 Rb3 92.01(16) . 2_566 ?
Rb1 N1 Rb3 104.29(7) . 2_566 ?
Rb2 N1 Rb3 79.83(5) 2_566 2_566 ?
Rb2 N1 Rb3 161.92(8) . 2_566 ?
C2 N2 Rb1 112.61(18) . 1_455 ?
C2 N2 Rb4 165.5(2) . 2_576 ?
Rb1 N2 Rb4 81.63(5) 1_455 2_576 ?
C2 N2 Rb3 90.46(18) . 2_566 ?
Rb1 N2 Rb3 94.25(6) 1_455 2_566 ?
Rb4 N2 Rb3 91.43(6) 2_576 2_566 ?
C2 N2 Rb2 90.05(18) . 2_576 ?
Rb1 N2 Rb2 108.47(7) 1_455 2_576 ?
Rb4 N2 Rb2 82.22(5) 2_576 2_576 ?
Rb3 N2 Rb2 155.10(7) 2_566 2_576 ?
C3 N3 Rb1 131.99(19) . 2_666 ?
C3 N3 Rb4 145.98(19) . 1_545 ?
Rb1 N3 Rb4 81.95(6) 2_666 1_545 ?
C3 N3 Rb3 86.75(16) . . ?
Rb1 N3 Rb3 95.49(6) 2_666 . ?
Rb4 N3 Rb3 92.90(6) 1_545 . ?
C3 N3 Rb4 87.96(16) . 2_665 ?
Rb1 N3 Rb4 108.90(7) 2_666 2_665 ?
Rb4 N3 Rb4 76.20(5) 1_545 2_665 ?
Rb3 N3 Rb4 151.23(8) . 2_665 ?
C4 N4 Rb2 159.7(2) . . ?
C4 N4 Rb4 100.18(18) . . ?
Rb2 N4 Rb4 96.87(7) . . ?
C4 N4 Rb3 87.63(17) . . ?
Rb2 N4 Rb3 82.32(6) . . ?
Rb4 N4 Rb3 152.31(9) . . ?
C5 N5 Rb1 134.7(2) . 2_666 ?
C5 N5 Rb2 90.19(18) . 1_655 ?
Rb1 N5 Rb2 107.26(8) 2_666 1_655 ?
C5 N5 Rb2 144.4(2) . 2_666 ?
Rb1 N5 Rb2 80.82(6) 2_666 2_666 ?
Rb2 N5 Rb2 75.75(6) 1_655 2_666 ?
C6 N6 Rb1 142.1(2) . . ?
C6 N6 Rb2 112.8(2) . . ?
Rb1 N6 Rb2 90.22(6) . . ?
C6 N6 Rb1 94.79(19) . 2_676 ?
Rb1 N6 Rb1 102.41(7) . 2_676 ?
Rb2 N6 Rb1 114.93(8) . 2_676 ?
C7 N7 Rb4 139.9(2) . 2_675 ?
C7 N7 Rb3 98.49(18) . 1_665 ?
Rb4 N7 Rb3 88.39(6) 2_675 1_665 ?
C7 N7 Rb1 96.50(18) . 2_676 ?
Rb4 N7 Rb1 120.69(8) 2_675 2_676 ?
Rb3 N7 Rb1 102.37(7) 1_665 2_676 ?
C7 N7 Rb4 92.01(18) . . ?
Rb4 N7 Rb4 82.98(6) 2_675 . ?
Rb3 N7 Rb4 169.47(9) 1_665 . ?
Rb1 N7 Rb4 77.14(5) 2_676 . ?
C8 N8 Rb4 127.2(2) . 1_655 ?
C8 N8 Rb3 129.1(2) . 2_665 ?
Rb4 N8 Rb3 87.89(7) 1_655 2_665 ?
N1 C1 Ni1 178.6(2) . . ?
N1 C1 Rb3 68.42(15) . 2_566 ?
Ni1 C1 Rb3 112.83(9) . 2_566 ?
N1 C1 Rb2 61.58(15) . . ?
Ni1 C1 Rb2 117.06(9) . . ?
Rb3 C1 Rb2 128.21(7) 2_566 . ?
N1 C1 Rb1 56.80(15) . . ?
Ni1 C1 Rb1 123.44(10) . . ?
Rb3 C1 Rb1 90.27(6) 2_566 . ?
Rb2 C1 Rb1 73.83(5) . . ?
N2 C2 Ni1 179.0(2) . . ?
N2 C2 Rb3 70.28(17) . 2_566 ?
Ni1 C2 Rb3 110.56(10) . 2_566 ?
N2 C2 Rb1 50.33(15) . 1_455 ?
Ni1 C2 Rb1 128.97(10) . 1_455 ?
Rb3 C2 Rb1 81.09(5) 2_566 1_455 ?
N3 C3 Ni2 178.9(2) . . ?
N3 C3 Rb3 73.15(16) . . ?
Ni2 C3 Rb3 105.97(9) . . ?
N3 C3 Rb4 73.63(16) . 2_665 ?
Ni2 C3 Rb4 106.83(9) . 2_665 ?
Rb3 C3 Rb4 136.63(7) . 2_665 ?
N4 C4 Ni2 178.2(2) . . ?
N4 C4 Rb3 72.11(16) . . ?
Ni2 C4 Rb3 107.43(9) . . ?
N4 C4 Rb4 60.05(16) . . ?
Ni2 C4 Rb4 119.55(10) . . ?
Rb3 C4 Rb4 125.66(7) . . ?
N5 C5 Ni3 177.0(3) . . ?
N5 C5 Rb2 70.12(17) . 1_655 ?
Ni3 C5 Rb2 111.61(10) . 1_655 ?
N6 C6 Ni3 176.2(2) . . ?
N6 C6 Rb1 66.43(18) . 2_676 ?
Ni3 C6 Rb1 111.83(10) . 2_676 ?
N6 C6 Rb2 50.41(17) . . ?
Ni3 C6 Rb2 127.39(11) . . ?
Rb1 C6 Rb2 95.40(6) 2_676 . ?
N7 C7 Ni3 178.7(2) . . ?
N7 C7 Rb4 68.69(17) . . ?
Ni3 C7 Rb4 110.96(10) . . ?
N7 C7 Rb3 62.60(16) . 1_665 ?
Ni3 C7 Rb3 117.76(10) . 1_665 ?
Rb4 C7 Rb3 131.28(8) . 1_665 ?
N7 C7 Rb1 64.54(16) . 2_676 ?
Ni3 C7 Rb1 114.18(10) . 2_676 ?
Rb4 C7 Rb1 70.04(5) . 2_676 ?
Rb3 C7 Rb1 89.46(6) 1_665 2_676 ?
N8 C8 Ni3 177.3(3) . . ?
Rb3 O1 Rb2 80.05(6) . . ?
Rb3 O1 Rb4 84.79(6) . 2_565 ?
Rb2 O1 Rb4 164.78(7) . 2_565 ?
Rb3 O2 Rb2 82.14(6) . . ?
Rb3 O2 Rb1 93.87(7) . 2_666 ?
Rb2 O2 Rb1 173.21(7) . 2_666 ?
Rb3 O3 Rb3 180.0 2 . ?
Rb3 O3 Rb4 94.486(11) 2 2_565 ?
Rb3 O3 Rb4 85.515(11) . 2_565 ?
Rb3 O3 Rb4 85.514(10) 2 1_545 ?
Rb3 O3 Rb4 94.485(11) . 1_545 ?
Rb4 O3 Rb4 180.0 2_565 1_545 ?
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
Rb1 N6 2.915(2) . ?
Rb1 N3 3.034(2) 2_666 ?
Rb1 N2 3.035(2) 1_655 ?
Rb1 N1 3.074(2) . ?
Rb1 N5 3.092(3) 2_666 ?
Rb1 N7 3.210(2) 2_676 ?
Rb1 N6 3.291(3) 2_676 ?
Rb1 O2 3.434(3) 2_666 ?
Rb1 C7 3.533(3) 2_676 ?
Rb1 C1 3.552(2) . ?
Rb1 C6 3.578(3) 2_676 ?
Rb1 C2 3.640(2) 1_655 ?
Rb2 N4 2.949(2) . ?
Rb2 N1 3.079(2) 2_566 ?
Rb2 N6 3.086(3) . ?
Rb2 N1 3.148(2) . ?
Rb2 O2 3.233(3) . ?
Rb2 N5 3.235(3) 1_455 ?
Rb2 O1 3.373(3) . ?
Rb2 C5 3.440(3) 1_455 ?
Rb2 N5 3.456(3) 2_666 ?
Rb2 C1 3.530(2) . ?
Rb2 N2 3.581(2) 2_576 ?
Rb2 C6 3.692(3) . ?
Rb3 O3 2.8492(4) . ?
Rb3 O1 2.883(2) . ?
Rb3 O2 2.907(2) . ?
Rb3 N7 3.166(3) 1_445 ?
Rb3 N8 3.185(3) 2_665 ?
Rb3 N4 3.186(2) . ?
Rb3 N1 3.217(2) 2_566 ?
Rb3 N3 3.241(2) . ?
Rb3 N2 3.301(2) 2_566 ?
Rb3 C4 3.345(2) . ?
Rb3 C3 3.381(2) . ?
Rb3 C1 3.458(2) 2_566 ?
Rb4 N7 2.948(2) 2_675 ?
Rb4 N8 2.956(3) 1_455 ?
Rb4 N4 2.968(2) . ?
Rb4 N3 3.114(2) 1_565 ?
Rb4 N2 3.132(2) 2_576 ?
Rb4 N7 3.256(3) . ?
Rb4 C4 3.371(2) . ?
Rb4 O3 3.4043(4) 1_565 ?
Rb4 O1 3.416(3) 2_565 ?
Rb4 C7 3.493(3) . ?
Rb4 N3 3.536(2) 2_665 ?
Rb4 C3 3.683(2) 2_665 ?
Ni1 C1 1.863(2) . ?
Ni1 C1 1.863(2) 2_576 ?
Ni1 C2 1.874(2) 2_576 ?
Ni1 C2 1.874(2) . ?
Ni2 C4 1.861(2) . ?
Ni2 C4 1.861(2) 2_665 ?
Ni2 C3 1.865(2) 2_665 ?
Ni2 C3 1.865(2) . ?
Ni3 C7 1.854(3) . ?
Ni3 C5 1.869(3) . ?
Ni3 C8 1.871(3) . ?
Ni3 C6 1.871(3) . ?
N1 C1 1.159(3) . ?
N1 Rb2 3.079(2) 2_566 ?
N1 Rb3 3.217(2) 2_566 ?
N2 C2 1.157(3) . ?
N2 Rb1 3.035(2) 1_455 ?
N2 Rb4 3.132(2) 2_576 ?
N2 Rb3 3.301(2) 2_566 ?
N2 Rb2 3.581(2) 2_576 ?
N3 C3 1.164(3) . ?
N3 Rb1 3.034(2) 2_666 ?
N3 Rb4 3.114(2) 1_545 ?
N3 Rb4 3.536(2) 2_665 ?
N4 C4 1.159(3) . ?
N5 C5 1.159(4) . ?
N5 Rb1 3.092(3) 2_666 ?
N5 Rb2 3.235(3) 1_655 ?
N5 Rb2 3.456(3) 2_666 ?
N6 C6 1.156(3) . ?
N6 Rb1 3.291(3) 2_676 ?
N7 C7 1.156(4) . ?
N7 Rb4 2.948(2) 2_675 ?
N7 Rb3 3.166(2) 1_665 ?
N7 Rb1 3.210(2) 2_676 ?
N8 C8 1.160(4) . ?
N8 Rb4 2.956(3) 1_655 ?
N8 Rb3 3.185(3) 2_665 ?
C1 Rb3 3.458(2) 2_566 ?
C2 Rb3 3.506(3) 2_566 ?
C2 Rb1 3.640(2) 1_455 ?
C3 Rb4 3.683(2) 2_665 ?
C5 Rb2 3.440(3) 1_655 ?
C6 Rb1 3.578(3) 2_676 ?
C7 Rb3 3.527(3) 1_665 ?
C7 Rb1 3.533(3) 2_676 ?
O1 Rb4 3.416(3) 2_565 ?
O2 Rb1 3.434(3) 2_666 ?
O3 Rb3 2.8492(4) 2 ?
O3 Rb4 3.4043(4) 2_565 ?
O3 Rb4 3.4043(4) 1_545 ?
