#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:19:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179407 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/04/4330404.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_4330404
loop_
_publ_author_name
'Hiroaki Iguchi'
'Shinya Takaishi'
'Brian K. Breedlove'
'Masahiro Yamashita'
'Hiroyuki Matsuzaki'
'Hiroshi Okamoto'
_publ_section_title
;
 Controlling the Electronic States and Physical Properties of MMX-Type
 Diplatinum-Iodide Chain Complexes via Binary Countercations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9967
_journal_page_last               9977
_journal_paper_doi               10.1021/ic301469u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C4 H30 I N2 O24 P8 Pt2 Rb2'
_chemical_formula_weight         1426.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           104
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2n'
_symmetry_space_group_name_H-M   'P 4 n c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5079(11)
_cell_length_b                   13.5079(11)
_cell_length_c                   17.531(2)
_cell_measurement_temperature    100(2)
_cell_volume                     3198.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART 1000'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32516
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    13.217
_exptl_absorpt_correction_T_max  0.745989
_exptl_absorpt_correction_T_min  0.646237
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, (Bruker)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.961
_exptl_crystal_description       prism
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.910
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.715
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4056
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.715
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.193
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0109P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0455
_reflns_number_gt                2408
_reflns_number_total             4056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301469u_si_001_06.cif
_cod_data_source_block           Rb2_4H2O
_cod_original_cell_volume        3198.7(5)
_cod_database_code               4330404
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+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
Pt2 Pt 1.0000 0.0000 0.823481(6) 0.00776(4) Uani 1 4 d S
Pt1 Pt 1.0000 0.0000 0.659052(8) 0.00752(3) Uani 1 4 d S
I2 I 1.0000 0.0000 0.996344(15) 0.01590(6) Uani 1 4 d S
Pt4 Pt 1.0000 0.0000 0.309800(7) 0.00731(4) Uani 1 4 d S
Pt3 Pt 1.0000 0.0000 0.153089(10) 0.00774(3) Uani 1 4 d S
I1 I 1.0000 0.0000 0.469940(12) 0.01428(7) Uani 1 4 d S
Rb1 Rb 0.769817(13) 0.214220(13) 0.488013(17) 0.01396(5) Uani 1 1 d .
P4 P 0.88220(5) 0.12740(5) 0.31287(3) 0.01064(15) Uani 1 1 d .
P1 P 0.89940(4) 0.13874(4) 0.65802(4) 0.01033(15) Uani 1 1 d .
P2 P 0.93060(5) 0.15792(5) 0.82579(3) 0.01034(17) Uani 1 1 d .
P3 P 0.91110(5) 0.14975(5) 0.14752(4) 0.01290(16) Uani 1 1 d .
O4 O 0.99315(14) 0.24159(10) 0.85667(8) 0.0162(4) Uani 1 1 d .
O5 O 0.82956(12) 0.16432(11) 0.87062(8) 0.0161(4) Uani 1 1 d .
O10 O 0.77870(12) 0.09953(12) 0.33671(9) 0.0172(5) Uani 1 1 d .
O9 O 0.91547(11) 0.21740(11) 0.36419(8) 0.0107(5) Uani 1 1 d .
O2 O 0.79133(11) 0.12126(11) 0.63687(8) 0.0115(5) Uani 1 1 d .
O1 O 0.93841(13) 0.22573(12) 0.60404(8) 0.0150(5) Uani 1 1 d .
O6 O 0.96852(13) 0.23858(12) 0.11822(9) 0.0211(5) Uani 1 1 d .
O8 O 0.87039(12) 0.17931(11) 0.23093(9) 0.0227(5) Uani 1 1 d .
O3 O 0.90235(12) 0.19363(11) 0.74067(9) 0.0165(5) Uani 1 1 d .
O7 O 0.81254(13) 0.14041(12) 0.09946(9) 0.0225(5) Uani 1 1 d .
O11 O 0.62185(11) 0.05675(11) 0.50384(10) 0.0250(6) Uani 1 1 d .
O12 O 0.84867(10) 0.43233(9) 0.48864(13) 0.0167(4) Uani 1 1 d .
N1 N 0.64572(14) 0.11321(14) 0.74650(13) 0.0262(7) Uani 1 1 d .
H1 H 0.6928 0.1337 0.7129 0.039 Uiso 1 1 calc R
H1A H 0.6743 0.0748 0.7831 0.039 Uiso 1 1 calc R
H1B H 0.6169 0.1668 0.7687 0.039 Uiso 1 1 calc R
C1 C 0.5683(2) 0.0540(2) 0.70484(13) 0.0331(9) Uani 1 1 d .
H2 H 0.5302 0.0999 0.6720 0.040 Uiso 1 1 calc R
H3 H 0.6026 0.0066 0.6708 0.040 Uiso 1 1 calc R
C3 C 0.5176(5) -0.0298(4) 0.8295(2) 0.042(2) Uani 0.50 1 d P
C2 C 0.5000 0.0000 0.75074(15) 0.0418(12) Uani 1 2 d S
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
P2 Pt2 P2 89.984(1) 4_665 .
P2 Pt2 P2 178.01(3) 4_665 3_645
P2 Pt2 P2 89.982(1) . 3_645
P2 Pt2 P2 89.983(1) 4_665 2_755
P2 Pt2 P2 178.01(3) . 2_755
P2 Pt2 P2 89.983(1) 3_645 2_755
P2 Pt2 Pt1 90.993(14) 4_665 .
P2 Pt2 Pt1 90.994(14) . .
P2 Pt2 Pt1 90.993(14) 3_645 .
P2 Pt2 Pt1 90.993(14) 2_755 .
P2 Pt2 I2 89.007(14) 4_665 .
P2 Pt2 I2 89.006(14) . .
P2 Pt2 I2 89.007(14) 3_645 .
P2 Pt2 I2 89.007(14) 2_755 .
Pt1 Pt2 I2 180.0 . .
P1 Pt1 P1 179.11(3) 4_665 3_645
P1 Pt1 P1 90.0 4_665 2_755
P1 Pt1 P1 90.0 3_645 2_755
P1 Pt1 P1 89.995(1) 4_665 .
P1 Pt1 P1 90.0 3_645 .
P1 Pt1 P1 179.10(3) 2_755 .
P1 Pt1 Pt2 90.447(16) 4_665 .
P1 Pt1 Pt2 90.447(16) 3_645 .
P1 Pt1 Pt2 90.447(17) 2_755 .
P1 Pt1 Pt2 90.448(16) . .
Pt3 I2 Pt2 180.0 1_556 .
P4 Pt4 P4 177.36(2) 4_665 3_645
P4 Pt4 P4 89.970(1) 4_665 2_755
P4 Pt4 P4 89.969(1) 3_645 2_755
P4 Pt4 P4 89.971(1) 4_665 .
P4 Pt4 P4 89.969(1) 3_645 .
P4 Pt4 P4 177.37(2) 2_755 .
P4 Pt4 Pt3 91.318(12) 4_665 .
P4 Pt4 Pt3 91.318(12) 3_645 .
P4 Pt4 Pt3 91.318(12) 2_755 .
P4 Pt4 Pt3 91.317(12) . .
P4 Pt4 I1 88.682(12) 4_665 .
P4 Pt4 I1 88.682(12) 3_645 .
P4 Pt4 I1 88.682(12) 2_755 .
P4 Pt4 I1 88.683(12) . .
Pt3 Pt4 I1 180.0 . .
P3 Pt3 P3 89.901(1) . 4_665
P3 Pt3 P3 89.902(1) . 3_645
P3 Pt3 P3 175.25(3) 4_665 3_645
P3 Pt3 P3 175.25(3) . 2_755
P3 Pt3 P3 89.901(1) 4_665 2_755
P3 Pt3 P3 89.901(1) 3_645 2_755
P3 Pt3 Pt4 92.377(17) . .
P3 Pt3 Pt4 92.376(17) 4_665 .
P3 Pt3 Pt4 92.376(17) 3_645 .
P3 Pt3 Pt4 92.376(17) 2_755 .
P3 Pt3 I2 87.623(17) . 1_554
P3 Pt3 I2 87.624(17) 4_665 1_554
P3 Pt3 I2 87.624(17) 3_645 1_554
P3 Pt3 I2 87.624(17) 2_755 1_554
Pt4 Pt3 I2 180.0 . 1_554
Pt4 I1 Rb1 94.266(5) . 3_645
Pt4 I1 Rb1 94.266(5) . .
Rb1 I1 Rb1 89.682(1) 3_645 .
Pt4 I1 Rb1 94.266(5) . 2_755
Rb1 I1 Rb1 89.685(1) 3_645 2_755
Rb1 I1 Rb1 171.468(10) . 2_755
Pt4 I1 Rb1 94.266(5) . 4_665
Rb1 I1 Rb1 171.468(10) 3_645 4_665
Rb1 I1 Rb1 89.683(1) . 4_665
Rb1 I1 Rb1 89.682(1) 2_755 4_665
O2 Rb1 O9 127.13(4) . .
O2 Rb1 O11 70.74(4) . .
O9 Rb1 O11 122.58(4) . .
O2 Rb1 O7 70.02(4) . 7_545
O9 Rb1 O7 152.29(5) . 7_545
O11 Rb1 O7 81.92(5) . 7_545
O2 Rb1 O5 154.43(4) . 7_544
O9 Rb1 O5 78.44(4) . 7_544
O11 Rb1 O5 96.89(4) . 7_544
O7 Rb1 O5 86.43(4) 7_545 7_544
O2 Rb1 O1 49.54(4) . .
O9 Rb1 O1 89.54(4) . .
O11 Rb1 O1 118.80(4) . .
O7 Rb1 O1 88.73(4) 7_545 .
O5 Rb1 O1 142.89(4) 7_544 .
O2 Rb1 O10 123.52(4) . .
O9 Rb1 O10 48.85(4) . .
O11 Rb1 O10 75.09(4) . .
O7 Rb1 O10 145.55(4) 7_545 .
O5 Rb1 O10 71.51(4) 7_544 .
O1 Rb1 O10 124.79(4) . .
O2 Rb1 O12 111.63(5) . .
O9 Rb1 O12 76.14(5) . .
O11 Rb1 O12 156.02(4) . .
O7 Rb1 O12 76.99(5) 7_545 .
O5 Rb1 O12 70.72(5) 7_544 .
O1 Rb1 O12 72.34(4) . .
O10 Rb1 O12 117.63(5) . .
O2 Rb1 P1 24.20(3) . .
O9 Rb1 P1 106.90(3) . .
O11 Rb1 P1 92.73(3) . .
O7 Rb1 P1 82.35(3) 7_545 .
O5 Rb1 P1 164.06(3) 7_544 .
O1 Rb1 P1 26.15(3) . .
O10 Rb1 P1 123.51(3) . .
O12 Rb1 P1 95.63(4) . .
O2 Rb1 P4 125.36(3) . .
O9 Rb1 P4 25.16(3) . .
O11 Rb1 P4 97.53(3) . .
O7 Rb1 P4 163.66(3) 7_545 .
O5 Rb1 P4 77.40(3) 7_544 .
O1 Rb1 P4 105.57(3) . .
O10 Rb1 P4 24.30(3) . .
O12 Rb1 P4 99.50(4) . .
P1 Rb1 P4 113.959(16) . .
O2 Rb1 I1 72.58(3) . .
O9 Rb1 I1 57.63(3) . .
O11 Rb1 I1 90.68(3) . .
O7 Rb1 I1 142.25(3) 7_545 .
O5 Rb1 I1 131.29(3) 7_544 .
O1 Rb1 I1 62.63(3) . .
O10 Rb1 I1 64.21(3) . .
O12 Rb1 I1 113.01(2) . .
P1 Rb1 I1 60.969(11) . .
P4 Rb1 I1 53.895(10) . .
O10 P4 O9 107.38(9) . .
O10 P4 O8 105.36(9) . .
O9 P4 O8 101.64(8) . .
O10 P4 Pt4 116.91(7) . .
O9 P4 Pt4 112.67(6) . .
O8 P4 Pt4 111.55(6) . .
O10 P4 Rb1 57.09(6) . .
O9 P4 Rb1 52.14(6) . .
O8 P4 Rb1 125.12(6) . .
Pt4 P4 Rb1 122.811(19) . .
O2 P1 O1 106.60(9) . .
O2 P1 O3 108.08(9) . .
O1 P1 O3 100.61(8) . .
O2 P1 Pt1 116.01(7) . .
O1 P1 Pt1 113.97(7) . .
O3 P1 Pt1 110.33(6) . .
O2 P1 Rb1 51.51(6) . .
O1 P1 Rb1 57.48(6) . .
O3 P1 Rb1 128.25(6) . .
Pt1 P1 Rb1 121.38(2) . .
O4 P2 O5 105.32(9) . .
O4 P2 O3 103.88(8) . .
O5 P2 O3 103.87(8) . .
O4 P2 Pt2 117.77(7) . .
O5 P2 Pt2 114.01(6) . .
O3 P2 Pt2 110.65(6) . .
O6 P3 O7 108.24(9) . .
O6 P3 O8 106.57(9) . .
O7 P3 O8 102.47(9) . .
O6 P3 Pt3 115.63(7) . .
O7 P3 Pt3 112.53(7) . .
O8 P3 Pt3 110.43(6) . .
P2 O5 Rb1 146.26(9) . 7_545
P4 O10 Rb1 98.60(7) . .
P4 O9 Rb1 102.70(7) . .
P1 O2 Rb1 104.29(7) . .
P1 O1 Rb1 96.37(7) . .
P4 O8 P3 131.98(10) . .
P2 O3 P1 133.82(10) . .
P3 O7 Rb1 133.44(9) . 7_544
C2 C1 N1 116.6(2) . .
C3 C3 C2 71.3(2) 2_655 .
C1 C2 C1 111.3(3) . 2_655
C1 C2 C3 124.8(3) . .
C1 C2 C3 119.9(3) 2_655 .
C1 C2 C3 119.9(3) . 2_655
C1 C2 C3 124.8(3) 2_655 2_655
C3 C2 C3 37.4(4) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt2 P2 2.3304(7) 4_665
Pt2 P2 2.3304(7) .
Pt2 P2 2.3304(7) 3_645
Pt2 P2 2.3304(7) 2_755
Pt2 Pt1 2.8825(4) .
Pt2 I2 3.0304(4) .
Pt1 P1 2.3150(6) 4_665
Pt1 P1 2.3150(6) 3_645
Pt1 P1 2.3150(6) 2_755
Pt1 P1 2.3150(6) .
I2 Pt3 2.7478(5) 1_556
Pt4 P4 2.3445(6) 4_665
Pt4 P4 2.3445(6) 3_645
Pt4 P4 2.3445(6) 2_755
Pt4 P4 2.3445(6) .
Pt4 Pt3 2.7472(4) .
Pt4 I1 2.8073(4) .
Pt3 P3 2.3544(6) .
Pt3 P3 2.3544(6) 4_665
Pt3 P3 2.3544(6) 3_645
Pt3 P3 2.3544(6) 2_755
Pt3 I2 2.7478(4) 1_554
I1 Rb1 4.2593(4) 3_645
I1 Rb1 4.2593(4) .
I1 Rb1 4.2593(4) 2_755
I1 Rb1 4.2593(4) 4_665
Rb1 O2 2.9105(15) .
Rb1 O9 2.9300(15) .
Rb1 O11 2.9319(15) .
Rb1 O7 2.9387(17) 7_545
Rb1 O5 2.9484(15) 7_544
Rb1 O1 3.0574(16) .
Rb1 O10 3.0740(16) .
Rb1 O12 3.1328(13) .
Rb1 P1 3.6035(7) .
Rb1 P4 3.6203(7) .
P4 O10 1.5070(17) .
P4 O9 1.5777(16) .
P4 O8 1.6064(17) .
P1 O2 1.5245(16) .
P1 O1 1.5981(17) .
P1 O3 1.6282(17) .
P2 O4 1.5115(17) .
P2 O5 1.5774(16) .
P2 O3 1.6139(17) .
P3 O6 1.5183(17) .
P3 O7 1.5806(18) .
P3 O8 1.6126(17) .
O5 Rb1 2.9484(15) 7_545
O7 Rb1 2.9388(17) 7_544
N1 C1 1.505(3) .
C1 C2 1.426(3) .
C3 C3 0.935(12) 2_655
C3 C2 1.458(5) .
C2 C1 1.426(3) 2_655
C2 C3 1.458(5) 2_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_4
P2 Pt2 Pt1 P1 -12.23(2) 4_665 4_665
P2 Pt2 Pt1 P1 77.78(2) . 4_665
P2 Pt2 Pt1 P1 167.77(2) 3_645 4_665
P2 Pt2 Pt1 P1 -102.23(2) 2_755 4_665
I2 Pt2 Pt1 P1 144(52) . 4_665
P2 Pt2 Pt1 P1 167.77(2) 4_665 3_645
P2 Pt2 Pt1 P1 -102.22(2) . 3_645
P2 Pt2 Pt1 P1 -12.23(2) 3_645 3_645
P2 Pt2 Pt1 P1 77.77(2) 2_755 3_645
I2 Pt2 Pt1 P1 -36(51) . 3_645
P2 Pt2 Pt1 P1 77.77(2) 4_665 2_755
P2 Pt2 Pt1 P1 167.78(2) . 2_755
P2 Pt2 Pt1 P1 -102.23(2) 3_645 2_755
P2 Pt2 Pt1 P1 -12.23(2) 2_755 2_755
I2 Pt2 Pt1 P1 -126(52) . 2_755
P2 Pt2 Pt1 P1 -102.22(2) 4_665 .
P2 Pt2 Pt1 P1 -12.22(2) . .
P2 Pt2 Pt1 P1 77.78(2) 3_645 .
P2 Pt2 Pt1 P1 167.78(2) 2_755 .
I2 Pt2 Pt1 P1 54(51) . .
P2 Pt2 I2 Pt3 -105(5) 4_665 1_556
P2 Pt2 I2 Pt3 165(10) . 1_556
P2 Pt2 I2 Pt3 75(10) 3_645 1_556
P2 Pt2 I2 Pt3 -15(5) 2_755 1_556
Pt1 Pt2 I2 Pt3 0(10) . 1_556
P4 Pt4 Pt3 P3 -77.94(2) 4_665 .
P4 Pt4 Pt3 P3 102.06(2) 3_645 .
P4 Pt4 Pt3 P3 -167.94(2) 2_755 .
P4 Pt4 Pt3 P3 12.06(2) . .
I1 Pt4 Pt3 P3 -121(7) . .
P4 Pt4 Pt3 P3 12.06(2) 4_665 4_665
P4 Pt4 Pt3 P3 -167.94(2) 3_645 4_665
P4 Pt4 Pt3 P3 -77.94(2) 2_755 4_665
P4 Pt4 Pt3 P3 102.06(2) . 4_665
I1 Pt4 Pt3 P3 -31(4) . 4_665
P4 Pt4 Pt3 P3 -167.94(2) 4_665 3_645
P4 Pt4 Pt3 P3 12.06(2) 3_645 3_645
P4 Pt4 Pt3 P3 102.06(2) 2_755 3_645
P4 Pt4 Pt3 P3 -77.94(2) . 3_645
I1 Pt4 Pt3 P3 149(13) . 3_645
P4 Pt4 Pt3 P3 102.06(2) 4_665 2_755
P4 Pt4 Pt3 P3 -77.94(2) 3_645 2_755
P4 Pt4 Pt3 P3 12.06(2) 2_755 2_755
P4 Pt4 Pt3 P3 -167.94(2) . 2_755
I1 Pt4 Pt3 P3 59(4) . 2_755
P4 Pt4 Pt3 I2 141.2(9) 4_665 1_554
P4 Pt4 Pt3 I2 -38.8(9) 3_645 1_554
P4 Pt4 Pt3 I2 51.2(9) 2_755 1_554
P4 Pt4 Pt3 I2 -128.8(9) . 1_554
I1 Pt4 Pt3 I2 0(6) . 1_554
P4 Pt4 I1 Rb1 -175.701(15) 4_665 3_645
P4 Pt4 I1 Rb1 4.299(15) 3_645 3_645
P4 Pt4 I1 Rb1 -85.701(15) 2_755 3_645
P4 Pt4 I1 Rb1 94.298(15) . 3_645
Pt3 Pt4 I1 Rb1 -133(4) . 3_645
P4 Pt4 I1 Rb1 94.300(15) 4_665 .
P4 Pt4 I1 Rb1 -85.700(15) 3_645 .
P4 Pt4 I1 Rb1 -175.700(15) 2_755 .
P4 Pt4 I1 Rb1 4.299(15) . .
Pt3 Pt4 I1 Rb1 137(7) . .
P4 Pt4 I1 Rb1 -85.699(15) 4_665 2_755
P4 Pt4 I1 Rb1 94.301(15) 3_645 2_755
P4 Pt4 I1 Rb1 4.301(15) 2_755 2_755
P4 Pt4 I1 Rb1 -175.700(15) . 2_755
Pt3 Pt4 I1 Rb1 -43(4) . 2_755
P4 Pt4 I1 Rb1 4.300(15) 4_665 4_665
P4 Pt4 I1 Rb1 -175.700(15) 3_645 4_665
P4 Pt4 I1 Rb1 94.300(15) 2_755 4_665
P4 Pt4 I1 Rb1 -85.701(15) . 4_665
Pt3 Pt4 I1 Rb1 47(4) . 4_665
Pt4 I1 Rb1 O2 164.95(3) . .
Rb1 I1 Rb1 O2 70.69(3) 3_645 .
Rb1 I1 Rb1 O2 -15.06(3) 2_755 .
Rb1 I1 Rb1 O2 -100.80(3) 4_665 .
Pt4 I1 Rb1 O9 -33.66(3) . .
Rb1 I1 Rb1 O9 -127.92(3) 3_645 .
Rb1 I1 Rb1 O9 146.33(3) 2_755 .
Rb1 I1 Rb1 O9 60.59(4) 4_665 .
Pt4 I1 Rb1 O11 95.40(3) . .
Rb1 I1 Rb1 O11 1.14(3) 3_645 .
Rb1 I1 Rb1 O11 -84.61(3) 2_755 .
Rb1 I1 Rb1 O11 -170.35(3) 4_665 .
Pt4 I1 Rb1 O7 173.02(6) . 7_545
Rb1 I1 Rb1 O7 78.77(6) 3_645 7_545
Rb1 I1 Rb1 O7 -6.99(6) 2_755 7_545
Rb1 I1 Rb1 O7 -92.73(6) 4_665 7_545
Pt4 I1 Rb1 O5 -4.39(4) . 7_544
Rb1 I1 Rb1 O5 -98.65(4) 3_645 7_544
Rb1 I1 Rb1 O5 175.60(4) 2_755 7_544
Rb1 I1 Rb1 O5 89.86(4) 4_665 7_544
Pt4 I1 Rb1 O1 -142.17(3) . .
Rb1 I1 Rb1 O1 123.58(3) 3_645 .
Rb1 I1 Rb1 O1 37.83(3) 2_755 .
Rb1 I1 Rb1 O1 -47.91(3) 4_665 .
Pt4 I1 Rb1 O10 22.35(3) . .
Rb1 I1 Rb1 O10 -71.91(3) 3_645 .
Rb1 I1 Rb1 O10 -157.66(3) 2_755 .
Rb1 I1 Rb1 O10 116.60(3) 4_665 .
Pt4 I1 Rb1 O12 -88.40(5) . .
Rb1 I1 Rb1 O12 177.34(5) 3_645 .
Rb1 I1 Rb1 O12 91.59(5) 2_755 .
Rb1 I1 Rb1 O12 5.85(5) 4_665 .
Pt4 I1 Rb1 P1 -171.860(11) . .
Rb1 I1 Rb1 P1 93.886(12) 3_645 .
Rb1 I1 Rb1 P1 8.134(11) 2_755 .
Rb1 I1 Rb1 P1 -77.606(12) 4_665 .
Pt4 I1 Rb1 P4 -3.444(12) . .
Rb1 I1 Rb1 P4 -97.698(13) 3_645 .
Rb1 I1 Rb1 P4 176.550(12) 2_755 .
Rb1 I1 Rb1 P4 90.810(13) 4_665 .
P4 Pt4 P4 O10 -161.26(7) 4_665 .
P4 Pt4 P4 O10 16.11(8) 3_645 .
P4 Pt4 P4 O10 -72.55(7) 2_755 .
Pt3 Pt4 P4 O10 107.42(7) . .
I1 Pt4 P4 O10 -72.58(7) . .
P4 Pt4 P4 O9 -36.16(7) 4_665 .
P4 Pt4 P4 O9 141.21(6) 3_645 .
P4 Pt4 P4 O9 52.55(7) 2_755 .
Pt3 Pt4 P4 O9 -127.48(6) . .
I1 Pt4 P4 O9 52.52(6) . .
P4 Pt4 P4 O8 77.42(7) 4_665 .
P4 Pt4 P4 O8 -105.22(7) 3_645 .
P4 Pt4 P4 O8 166.12(7) 2_755 .
Pt3 Pt4 P4 O8 -13.90(7) . .
I1 Pt4 P4 O8 166.10(7) . .
P4 Pt4 P4 Rb1 -94.69(2) 4_665 .
P4 Pt4 P4 Rb1 82.68(3) 3_645 .
P4 Pt4 P4 Rb1 -5.98(2) 2_755 .
Pt3 Pt4 P4 Rb1 173.99(2) . .
I1 Pt4 P4 Rb1 -6.01(2) . .
O2 Rb1 P4 O10 94.24(8) . .
O9 Rb1 P4 O10 -162.47(11) . .
O11 Rb1 P4 O10 22.55(8) . .
O7 Rb1 P4 O10 -64.43(15) 7_545 .
O5 Rb1 P4 O10 -72.87(8) 7_544 .
O1 Rb1 P4 O10 145.31(8) . .
O12 Rb1 P4 O10 -140.51(8) . .
P1 Rb1 P4 O10 118.93(7) . .
I1 Rb1 P4 O10 107.86(8) . .
O2 Rb1 P4 O9 -103.29(8) . .
O11 Rb1 P4 O9 -174.98(8) . .
O7 Rb1 P4 O9 98.04(14) 7_545 .
O5 Rb1 P4 O9 89.60(8) 7_544 .
O1 Rb1 P4 O9 -52.22(8) . .
O10 Rb1 P4 O9 162.47(11) . .
O12 Rb1 P4 O9 21.96(8) . .
P1 Rb1 P4 O9 -78.59(7) . .
I1 Rb1 P4 O9 -89.67(7) . .
O2 Rb1 P4 O8 -179.74(8) . .
O9 Rb1 P4 O8 -76.45(10) . .
O11 Rb1 P4 O8 108.57(8) . .
O7 Rb1 P4 O8 21.60(15) 7_545 .
O5 Rb1 P4 O8 13.15(8) 7_544 .
O1 Rb1 P4 O8 -128.66(8) . .
O10 Rb1 P4 O8 86.02(11) . .
O12 Rb1 P4 O8 -54.49(8) . .
P1 Rb1 P4 O8 -155.04(8) . .
I1 Rb1 P4 O8 -166.12(8) . .
O2 Rb1 P4 Pt4 -8.72(5) . .
O9 Rb1 P4 Pt4 94.57(8) . .
O11 Rb1 P4 Pt4 -80.42(4) . .
O7 Rb1 P4 Pt4 -167.39(12) 7_545 .
O5 Rb1 P4 Pt4 -175.84(4) 7_544 .
O1 Rb1 P4 Pt4 42.35(4) . .
O10 Rb1 P4 Pt4 -102.96(8) . .
O12 Rb1 P4 Pt4 116.52(4) . .
P1 Rb1 P4 Pt4 15.97(3) . .
I1 Rb1 P4 Pt4 4.896(18) . .
P1 Pt1 P1 O2 164.08(6) 4_665 .
P1 Pt1 P1 O2 -15.02(8) 3_645 .
P1 Pt1 P1 O2 74.61(7) 2_755 .
Pt2 Pt1 P1 O2 -105.47(7) . .
P1 Pt1 P1 O1 39.69(8) 4_665 .
P1 Pt1 P1 O1 -139.42(6) 3_645 .
P1 Pt1 P1 O1 -49.78(8) 2_755 .
Pt2 Pt1 P1 O1 130.13(7) . .
P1 Pt1 P1 O3 -72.62(7) 4_665 .
P1 Pt1 P1 O3 108.28(6) 3_645 .
P1 Pt1 P1 O3 -162.08(7) 2_755 .
Pt2 Pt1 P1 O3 17.83(6) . .
P1 Pt1 P1 Rb1 104.98(2) 4_665 .
P1 Pt1 P1 Rb1 -74.12(3) 3_645 .
P1 Pt1 P1 Rb1 15.51(3) 2_755 .
Pt2 Pt1 P1 Rb1 -164.570(19) . .
O9 Rb1 P1 O2 -149.62(8) . .
O11 Rb1 P1 O2 -24.31(8) . .
O7 Rb1 P1 O2 57.16(8) 7_545 .
O5 Rb1 P1 O2 102.84(14) 7_544 .
O1 Rb1 P1 O2 160.02(11) . .
O10 Rb1 P1 O2 -98.20(8) . .
O12 Rb1 P1 O2 133.19(8) . .
P4 Rb1 P1 O2 -123.80(8) . .
I1 Rb1 P1 O2 -113.57(8) . .
O2 Rb1 P1 O1 -160.02(11) . .
O9 Rb1 P1 O1 50.36(8) . .
O11 Rb1 P1 O1 175.67(8) . .
O7 Rb1 P1 O1 -102.86(8) 7_545 .
O5 Rb1 P1 O1 -57.18(14) 7_544 .
O10 Rb1 P1 O1 101.78(8) . .
O12 Rb1 P1 O1 -26.83(8) . .
P4 Rb1 P1 O1 76.19(7) . .
I1 Rb1 P1 O1 86.41(7) . .
O2 Rb1 P1 O3 -83.00(11) . .
O9 Rb1 P1 O3 127.39(8) . .
O11 Rb1 P1 O3 -107.31(8) . .
O7 Rb1 P1 O3 -25.84(8) 7_545 .
O5 Rb1 P1 O3 19.84(15) 7_544 .
O1 Rb1 P1 O3 77.02(10) . .
O10 Rb1 P1 O3 178.80(8) . .
O12 Rb1 P1 O3 50.19(8) . .
P4 Rb1 P1 O3 153.21(8) . .
I1 Rb1 P1 O3 163.43(8) . .
O2 Rb1 P1 Pt1 99.87(8) . .
O9 Rb1 P1 Pt1 -49.75(4) . .
O11 Rb1 P1 Pt1 75.56(4) . .
O7 Rb1 P1 Pt1 157.03(4) 7_545 .
O5 Rb1 P1 Pt1 -157.29(11) 7_544 .
O1 Rb1 P1 Pt1 -100.11(7) . .
O10 Rb1 P1 Pt1 1.67(5) . .
O12 Rb1 P1 Pt1 -126.94(4) . .
P4 Rb1 P1 Pt1 -23.93(3) . .
I1 Rb1 P1 Pt1 -13.700(17) . .
P2 Pt2 P2 O4 -22.32(8) 4_665 .
P2 Pt2 P2 O4 155.69(6) 3_645 .
P2 Pt2 P2 O4 66.71(7) 2_755 .
Pt1 Pt2 P2 O4 -113.31(7) . .
I2 Pt2 P2 O4 66.69(7) . .
P2 Pt2 P2 O5 -146.47(6) 4_665 .
P2 Pt2 P2 O5 31.54(7) 3_645 .
P2 Pt2 P2 O5 -57.44(7) 2_755 .
Pt1 Pt2 P2 O5 122.54(6) . .
I2 Pt2 P2 O5 -57.46(6) . .
P2 Pt2 P2 O3 96.90(7) 4_665 .
P2 Pt2 P2 O3 -85.09(7) 3_645 .
P2 Pt2 P2 O3 -174.07(7) 2_755 .
Pt1 Pt2 P2 O3 5.90(7) . .
I2 Pt2 P2 O3 -174.10(7) . .
P3 Pt3 P3 O6 18.45(8) 4_665 .
P3 Pt3 P3 O6 -156.80(7) 3_645 .
P3 Pt3 P3 O6 -69.17(7) 2_755 .
Pt4 Pt3 P3 O6 110.83(7) . .
I2 Pt3 P3 O6 -69.17(7) 1_554 .
P3 Pt3 P3 O7 143.54(7) 4_665 .
P3 Pt3 P3 O7 -31.71(8) 3_645 .
P3 Pt3 P3 O7 55.92(7) 2_755 .
Pt4 Pt3 P3 O7 -124.08(7) . .
I2 Pt3 P3 O7 55.92(7) 1_554 .
P3 Pt3 P3 O8 -102.63(7) 4_665 .
P3 Pt3 P3 O8 82.12(7) 3_645 .
P3 Pt3 P3 O8 169.75(7) 2_755 .
Pt4 Pt3 P3 O8 -10.25(7) . .
I2 Pt3 P3 O8 169.75(7) 1_554 .
O4 P2 O5 Rb1 -0.22(17) . 7_545
O3 P2 O5 Rb1 -109.11(14) . 7_545
Pt2 P2 O5 Rb1 130.38(12) . 7_545
O9 P4 O10 Rb1 -14.43(9) . .
O8 P4 O10 Rb1 -122.20(7) . .
Pt4 P4 O10 Rb1 113.29(5) . .
O2 Rb1 O10 P4 -102.70(8) . .
O9 Rb1 O10 P4 9.79(6) . .
O11 Rb1 O10 P4 -156.84(8) . .
O7 Rb1 O10 P4 153.35(7) 7_545 .
O5 Rb1 O10 P4 100.46(8) 7_544 .
O1 Rb1 O10 P4 -41.88(9) . .
O12 Rb1 O10 P4 45.06(8) . .
P1 Rb1 O10 P4 -73.57(8) . .
I1 Rb1 O10 P4 -58.66(6) . .
O10 P4 O9 Rb1 15.37(9) . .
O8 P4 O9 Rb1 125.72(7) . .
Pt4 P4 O9 Rb1 -114.78(4) . .
O2 Rb1 O9 P4 95.50(8) . .
O11 Rb1 O9 P4 5.90(9) . .
O7 Rb1 O9 P4 -143.20(8) 7_545 .
O5 Rb1 O9 P4 -84.93(7) 7_544 .
O1 Rb1 O9 P4 130.41(7) . .
O10 Rb1 O9 P4 -9.48(6) . .
O12 Rb1 O9 P4 -157.68(8) . .
P1 Rb1 O9 P4 110.57(6) . .
I1 Rb1 O9 P4 73.04(6) . .
O1 P1 O2 Rb1 17.50(9) . .
O3 P1 O2 Rb1 124.92(7) . .
Pt1 P1 O2 Rb1 -110.62(5) . .
O9 Rb1 O2 P1 37.37(10) . .
O11 Rb1 O2 P1 154.18(9) . .
O7 Rb1 O2 P1 -117.62(8) 7_545 .
O5 Rb1 O2 P1 -141.65(9) 7_544 .
O1 Rb1 O2 P1 -11.42(6) . .
O10 Rb1 O2 P1 98.13(8) . .
O12 Rb1 O2 P1 -51.31(8) . .
P4 Rb1 O2 P1 68.63(8) . .
I1 Rb1 O2 P1 57.13(7) . .
O2 P1 O1 Rb1 -16.21(9) . .
O3 P1 O1 Rb1 -128.87(7) . .
Pt1 P1 O1 Rb1 113.10(5) . .
O2 Rb1 O1 P1 10.61(6) . .
O9 Rb1 O1 P1 -132.53(7) . .
O11 Rb1 O1 P1 -4.94(9) . .
O7 Rb1 O1 P1 75.12(7) 7_545 .
O5 Rb1 O1 P1 157.51(6) 7_544 .
O10 Rb1 O1 P1 -96.33(7) . .
O12 Rb1 O1 P1 151.87(8) . .
P4 Rb1 O1 P1 -112.90(6) . .
I1 Rb1 O1 P1 -79.31(6) . .
O10 P4 O8 P3 -117.30(14) . .
O9 P4 O8 P3 130.81(13) . .
Pt4 P4 O8 P3 10.52(16) . .
Rb1 P4 O8 P3 -177.60(9) . .
O6 P3 O8 P4 -124.73(14) . .
O7 P3 O8 P4 121.67(14) . .
Pt3 P3 O8 P4 1.59(16) . .
O4 P2 O3 P1 136.37(14) . .
O5 P2 O3 P1 -113.68(14) . .
Pt2 P2 O3 P1 9.07(16) . .
O2 P1 O3 P2 106.09(15) . .
O1 P1 O3 P2 -142.39(14) . .
Pt1 P1 O3 P2 -21.72(16) . .
Rb1 P1 O3 P2 160.89(10) . .
O6 P3 O7 Rb1 -9.90(15) . 7_544
O8 P3 O7 Rb1 102.46(12) . 7_544
Pt3 P3 O7 Rb1 -138.93(9) . 7_544
N1 C1 C2 C1 -179.1(3) . 2_655
N1 C1 C2 C3 -21.8(4) . .
N1 C1 C2 C3 22.4(4) . 2_655
C3 C3 C2 C1 95.2(8) 2_655 .
C3 C3 C2 C1 -109.3(7) 2_655 2_655
