#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:53:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179545 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/14/4501420.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_4501420
loop_
_publ_author_name
'Chen, Kai'
'Feng, Xing'
'Liang, Li-Li'
'Zhang, Yun-Qian'
'Zhu, Qian-Jiang'
'Xue, Sai-Feng'
'Tao, Zhu'
_publ_section_title
;
 Coordination and Supramolecular Self-Assemblies of Alkali and Alkaline
 Earth Metal Ions to Cucurbit[5]uril in the Presence of Nitrophenol
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5712
_journal_paper_doi               10.1021/cg201272e
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety
'C36 H39 N21 O15 Rb, 3(C6 H5 N O3), Cl, 16(H2 O)'
_chemical_formula_sum            'C54 H86 Cl N24 O40 Rb'
_chemical_formula_weight         1832.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_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            8
_cell_length_a                   17.787(7)
_cell_length_b                   18.343(8)
_cell_length_c                   49.14(2)
_cell_measurement_temperature    223(2)
_cell_volume                     16033(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            52320
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9348
_exptl_absorpt_correction_T_min  0.9011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7616
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         1.553
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.00012(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.311
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7140
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.1929
_refine_ls_R_factor_gt           0.1296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3751
_refine_ls_wR_factor_ref         0.4083
_reflns_number_gt                3492
_reflns_number_total             7140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201272e_si_002.cif
_cod_data_source_block           complex02
_cod_database_code               4501420
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.7845(8) 0.0128(7) 0.1877(3) 0.236(7) Uani 1 1 d . . .
O2W O 0.3984(11) 0.0604(9) 0.1506(3) 0.285(9) Uani 1 1 d . . .
Rb1 Rb 0.85277(12) 0.08801(9) 0.13658(4) 0.0524(8) Uani 0.431(4) 1 d P . 1
Rb' Rb 0.8126(10) 0.0708(8) 0.1284(3) 0.066(5) Uiso 0.069(4) 1 d P . 2
Cl1 Cl 0.7886(11) 0.1993(16) 0.2646(4) 0.511(18) Uani 0.50 1 d P . .
C1 C 0.9289(4) 0.1700(4) 0.07085(13) 0.0462(17) Uani 1 1 d . . .
C2 C 1.0332(4) 0.2227(4) 0.05040(14) 0.0524(18) Uani 1 1 d . . .
H2 H 1.0491 0.2105 0.0316 0.063 Uiso 1 1 calc R . .
C3 C 1.0410(4) 0.0907(4) 0.06737(15) 0.0575(19) Uani 1 1 d . . .
H3A H 1.0729 0.0828 0.0514 0.069 Uiso 1 1 calc R . .
H3B H 1.0037 0.0514 0.0679 0.069 Uiso 1 1 calc R . .
C4 C 1.0590(5) 0.0588(4) 0.11568(17) 0.062(2) Uani 1 1 d . . .
C5 C 1.1640(4) 0.1121(4) 0.09370(16) 0.055(2) Uani 1 1 d . . .
H5 H 1.1976 0.0863 0.0809 0.066 Uiso 1 1 calc R . .
C6 C 1.1840(4) 0.0934(4) 0.12453(18) 0.068(2) Uani 1 1 d . . .
H6 H 1.2238 0.0558 0.1259 0.081 Uiso 1 1 calc R . .
C7 C 1.1065(5) 0.0359(5) 0.16196(19) 0.078(3) Uani 1 1 d . . .
H7A H 1.1548 0.0149 0.1675 0.094 Uiso 1 1 calc R . .
H7B H 1.0695 -0.0037 0.1612 0.094 Uiso 1 1 calc R . .
C8 C 1.0094(7) 0.1016(5) 0.18944(19) 0.082(3) Uani 1 1 d . . .
C9 C 1.1329(6) 0.1365(6) 0.1971(2) 0.096(3) Uani 1 1 d . . .
H9 H 1.1691 0.1074 0.2079 0.115 Uiso 1 1 calc R . .
C10 C 1.0834(7) 0.1832(6) 0.21561(18) 0.096(3) Uani 1 1 d . . .
H10 H 1.0936 0.1740 0.2351 0.115 Uiso 1 1 calc R . .
C11 C 0.9352(7) 0.1798(6) 0.2208(2) 0.114(4) Uani 1 1 d . . .
H11A H 0.8987 0.1398 0.2203 0.136 Uiso 1 1 calc R . .
H11B H 0.9462 0.1904 0.2400 0.136 Uiso 1 1 calc R . .
C12 C 0.8466(6) 0.2396(7) 0.1882(2) 0.087(3) Uani 1 1 d . . .
C13 C 0.7670(5) 0.3250(5) 0.16291(17) 0.079(3) Uani 1 1 d . . .
H13A H 0.7413 0.3689 0.1694 0.095 Uiso 1 1 calc R . .
H13B H 0.7308 0.2846 0.1635 0.095 Uiso 1 1 calc R . .
C14 C 0.7940(4) 0.2821(4) 0.11583(18) 0.063(2) Uani 1 1 d . . .
C15 C 0.8333(4) 0.2665(4) 0.06884(16) 0.0553(19) Uani 1 1 d . . .
H15A H 0.8192 0.2957 0.0529 0.066 Uiso 1 1 calc R . .
H15B H 0.7985 0.2252 0.0699 0.066 Uiso 1 1 calc R . .
N1 N 0.9082(3) 0.2391(3) 0.06490(12) 0.0549(16) Uani 1 1 d . . .
N2 N 1.0027(3) 0.1589(3) 0.06440(11) 0.0498(14) Uani 1 1 d . . .
N3 N 1.0877(3) 0.0860(3) 0.09179(13) 0.0549(15) Uani 1 1 d . . .
N4 N 1.1139(3) 0.0682(4) 0.13542(14) 0.0668(18) Uani 1 1 d . . .
N5 N 1.0823(5) 0.0903(4) 0.18249(15) 0.078(2) Uani 1 1 d . . .
N6 N 1.0060(5) 0.1556(4) 0.20710(16) 0.092(2) Uani 1 1 d . . .
N7 N 0.9020(6) 0.2439(5) 0.20836(16) 0.097(3) Uani 1 1 d . . .
N8 N 0.8283(5) 0.3089(5) 0.18069(16) 0.086(2) Uani 1 1 d . . .
N9 N 0.7907(4) 0.3361(4) 0.13513(14) 0.073(2) Uani 1 1 d . . .
N10 N 0.8247(3) 0.3100(3) 0.09272(13) 0.0581(16) Uani 1 1 d . . .
O1 O 0.8881(3) 0.1213(3) 0.08131(10) 0.0566(13) Uani 1 1 d . . .
O2 O 0.9967(3) 0.0308(3) 0.11887(11) 0.0734(16) Uani 1 1 d . . .
O3 O 0.9537(4) 0.0672(4) 0.18006(13) 0.095(2) Uani 1 1 d . . .
O4 O 0.8190(4) 0.1830(4) 0.17981(14) 0.100(2) Uani 1 1 d . . .
O5 O 0.7737(3) 0.2204(3) 0.11933(13) 0.0875(19) Uani 1 1 d . . .
C16 C 0.6558(5) 0.0920(4) 0.08612(17) 0.062(2) Uani 1 1 d . . .
C17 C 0.7065(4) 0.0905(4) 0.06557(19) 0.070(2) Uani 1 1 d . . .
H17 H 0.7574 0.0823 0.0696 0.084 Uiso 1 1 calc R A 2
C18 C 0.6851(5) 0.1006(5) 0.0386(2) 0.085(3) Uani 1 1 d . . .
H18 H 0.7207 0.0996 0.0245 0.102 Uiso 1 1 calc R . .
C19 C 0.6098(4) 0.1123(4) 0.03345(16) 0.063(2) Uani 1 1 d . . .
C20 C 0.5581(4) 0.1153(5) 0.05388(18) 0.072(2) Uani 1 1 d . . .
H20 H 0.5072 0.1241 0.0498 0.086 Uiso 1 1 calc R . .
C21 C 0.5805(5) 0.1055(5) 0.08044(19) 0.081(3) Uani 1 1 d . . .
H21 H 0.5452 0.1080 0.0946 0.098 Uiso 1 1 calc R . .
C22 C 0.3704(5) 0.1382(5) 0.08725(15) 0.128(6) Uani 1 1 d D . .
C23 C 0.3626(8) 0.1992(6) 0.07115(19) 0.163(9) Uani 1 1 d D . .
H23 H 0.3659 0.2475 0.0775 0.195 Uiso 1 1 calc R . .
C24 C 0.3496(5) 0.1801(3) 0.04446(18) 0.157(8) Uani 1 1 d D . .
H24 H 0.3403 0.2183 0.0322 0.189 Uiso 1 1 calc R . .
C25 C 0.3488(4) 0.1105(3) 0.03397(10) 0.099(4) Uani 1 1 d D . .
C26 C 0.3567(5) 0.0529(3) 0.05161(12) 0.091(3) Uani 1 1 d D . .
H26 H 0.3542 0.0046 0.0452 0.109 Uiso 1 1 calc R . .
C27 C 0.3682(5) 0.0667(4) 0.07872(11) 0.109(4) Uani 1 1 d D . .
H27 H 0.3745 0.0284 0.0912 0.131 Uiso 1 1 calc R . .
N11 N 0.5842(5) 0.1214(5) 0.00523(18) 0.103(3) Uani 1 1 d . . .
N12 N 0.3444(6) 0.0881(5) 0.00504(10) 0.49(3) Uani 1 1 d D . .
O6 O 0.6782(4) 0.0825(4) 0.11230(13) 0.103(2) Uani 1 1 d . . .
O7 O 0.5178(4) 0.1258(6) 0.00055(16) 0.150(4) Uani 1 1 d . . .
O8 O 0.6306(5) 0.1252(8) -0.01259(18) 0.197(6) Uani 1 1 d . . .
O9 O 0.3835(6) 0.1486(9) 0.1151(2) 0.44(2) Uani 1 1 d D . .
H9A H 0.3836 0.1929 0.1185 0.665 Uiso 1 1 calc R . .
O10 O 0.3304(4) 0.1371(6) -0.01087(11) 0.159(4) Uani 1 1 d D . .
O11 O 0.3069(12) 0.0336(9) 0.0008(2) 1.09(9) Uani 1 1 d D . .
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'
Cl Cl 0.1484 0.1585 '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_
_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
Rb1 O1W Rb' 16.1(3) . .
Rb1 O2W Rb' 16.7(4) 15_455 15_455
O4 Rb1 O3 69.3(2) . .
O4 Rb1 O1 129.31(18) . .
O3 Rb1 O1 127.62(18) . .
O4 Rb1 O2 129.7(2) . .
O3 Rb1 O2 67.41(18) . .
O1 Rb1 O2 66.26(15) . .
O4 Rb1 O2W 117.3(3) . 15
O3 Rb1 O2W 61.2(4) . 15
O1 Rb1 O2W 111.2(3) . 15
O2 Rb1 O2W 59.2(3) . 15
O4 Rb1 O5 66.6(2) . .
O3 Rb1 O5 129.6(2) . .
O1 Rb1 O5 69.72(15) . .
O2 Rb1 O5 129.53(16) . .
O2W Rb1 O5 166.6(4) 15 .
O4 Rb1 O1W 65.2(3) . .
O3 Rb1 O1W 64.9(2) . .
O1 Rb1 O1W 161.6(2) . .
O2 Rb1 O1W 115.2(3) . .
O2W Rb1 O1W 60.4(4) 15 .
O5 Rb1 O1W 114.4(3) . .
O4 Rb1 O6 95.2(2) . .
O3 Rb1 O6 149.60(19) . .
O1 Rb1 O6 82.58(16) . .
O2 Rb1 O6 134.83(19) . .
O2W Rb1 O6 108.4(4) 15 .
O5 Rb1 O6 58.25(17) . .
O1W Rb1 O6 85.0(2) . .
O6 Rb' O1 99.5(5) . .
O6 Rb' O5 69.0(4) . .
O1 Rb' O5 71.0(3) . .
O6 Rb' O2W 130.7(7) . 15
O1 Rb' O2W 108.2(5) . 15
O5 Rb' O2W 158.8(8) . 15
O6 Rb' O1W 99.7(5) . .
O1 Rb' O1W 160.8(7) . .
O5 Rb' O1W 115.5(5) . .
O2W Rb' O1W 58.8(5) 15 .
O6 Rb' O4 102.8(4) . .
O1 Rb' O4 114.2(6) . .
O5 Rb' O4 61.6(3) . .
O2W Rb' O4 101.8(6) 15 .
O1W Rb' O4 60.0(4) . .
O6 Rb' O2 152.8(6) . .
O1 Rb' O2 60.0(3) . .
O5 Rb' O2 114.8(5) . .
O2W Rb' O2 52.8(4) 15 .
O1W Rb' O2 102.1(5) . .
O4 Rb' O2 102.1(6) . .
O6 Rb' C16 18.3(2) . .
O1 Rb' C16 81.7(4) . .
O5 Rb' C16 66.9(4) . .
O2W Rb' C16 134.3(7) 15 .
O1W Rb' C16 117.5(6) . .
O4 Rb' C16 114.7(4) . .
O2 Rb' C16 135.4(4) . .
O6 Rb' O3 152.8(5) . .
O1 Rb' O3 104.7(6) . .
O5 Rb' O3 107.4(6) . .
O2W Rb' O3 51.7(4) 15 .
O1W Rb' O3 56.4(3) . .
O4 Rb' O3 55.7(3) . .
O2 Rb' O3 54.2(3) . .
C16 Rb' O3 169.9(4) . .
O6 Rb' C17 40.1(3) . .
O1 Rb' C17 61.3(3) . .
O5 Rb' C17 69.3(3) . .
O2W Rb' C17 129.9(6) 15 .
O1W Rb' C17 137.6(6) . .
O4 Rb' C17 127.8(4) . .
O2 Rb' C17 113.9(4) . .
C16 Rb' C17 21.8(2) . .
O3 Rb' C17 166.0(5) . .
O6 Rb' C27 96.0(6) . 15
O1 Rb' C27 63.3(3) . 15
O5 Rb' C27 128.6(5) . 15
O2W Rb' C27 63.8(4) 15 15
O1W Rb' C27 115.5(5) . 15
O4 Rb' C27 161.1(6) . 15
O2 Rb' C27 59.7(3) . 15
C16 Rb' C27 84.0(4) . 15
O3 Rb' C27 105.8(4) . 15
C17 Rb' C27 69.0(3) . 15
O1 C1 N1 126.5(6) . .
O1 C1 N2 122.9(7) . .
N1 C1 N2 110.6(6) . .
N1 C2 N2 115.1(6) 6_654 .
N1 C2 C2 103.7(6) 6_654 6_654
N2 C2 C2 103.5(6) . 6_654
N1 C2 H2 111.3 6_654 .
N2 C2 H2 111.3 . .
C2 C2 H2 111.3 6_654 .
N2 C3 N3 113.9(5) . .
N2 C3 H3A 108.8 . .
N3 C3 H3A 108.8 . .
N2 C3 H3B 108.8 . .
N3 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
O2 C4 N3 126.5(7) . .
O2 C4 N4 126.6(8) . .
N3 C4 N4 107.0(7) . .
N3 C5 N10 117.2(5) . 6_654
N3 C5 C6 101.6(6) . .
N10 C5 C6 102.3(6) 6_654 .
N3 C5 H5 111.6 . .
N10 C5 H5 111.6 6_654 .
C6 C5 H5 111.6 . .
N4 C6 N9 114.8(7) . 6_654
N4 C6 C5 103.3(6) . .
N9 C6 C5 102.5(6) 6_654 .
N4 C6 H6 111.8 . .
N9 C6 H6 111.8 6_654 .
C5 C6 H6 111.8 . .
N4 C7 N5 111.5(6) . .
N4 C7 H7A 109.3 . .
N5 C7 H7A 109.3 . .
N4 C7 H7B 109.3 . .
N5 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
O3 C8 N6 125.5(11) . .
O3 C8 N5 125.6(9) . .
N6 C8 N5 108.9(11) . .
N5 C9 N8 115.2(8) . 6_654
N5 C9 C10 105.6(9) . .
N8 C9 C10 102.5(8) 6_654 .
N5 C9 H9 111.0 . .
N8 C9 H9 111.0 6_654 .
C10 C9 H9 111.0 . .
N7 C10 N6 114.4(8) 6_654 .
N7 C10 C9 106.0(9) 6_654 .
N6 C10 C9 99.8(8) . .
N7 C10 H10 111.9 6_654 .
N6 C10 H10 111.9 . .
C9 C10 H10 111.9 . .
N7 C11 N6 113.1(7) . .
N7 C11 H11A 109.0 . .
N6 C11 H11A 109.0 . .
N7 C11 H11B 109.0 . .
N6 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
O4 C12 N8 127.3(12) . .
O4 C12 N7 124.7(10) . .
N8 C12 N7 107.9(11) . .
N8 C13 N9 112.6(7) . .
N8 C13 H13A 109.1 . .
N9 C13 H13A 109.1 . .
N8 C13 H13B 109.1 . .
N9 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
O5 C14 N10 126.5(8) . .
O5 C14 N9 124.7(8) . .
N10 C14 N9 108.8(7) . .
N10 C15 N1 114.0(6) . .
N10 C15 H15A 108.8 . .
N1 C15 H15A 108.8 . .
N10 C15 H15B 108.8 . .
N1 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
C1 N1 C15 123.5(6) . .
C1 N1 C2 111.4(5) . 6_654
C15 N1 C2 124.5(6) . 6_654
C1 N2 C3 124.3(6) . .
C1 N2 C2 110.4(6) . .
C3 N2 C2 124.7(6) . .
C4 N3 C5 114.5(6) . .
C4 N3 C3 120.8(6) . .
C5 N3 C3 124.7(6) . .
C4 N4 C6 113.0(7) . .
C4 N4 C7 121.3(7) . .
C6 N4 C7 123.5(6) . .
C8 N5 C9 112.6(9) . .
C8 N5 C7 123.4(8) . .
C9 N5 C7 124.0(8) . .
C8 N6 C11 124.0(11) . .
C8 N6 C10 112.9(9) . .
C11 N6 C10 122.5(9) . .
C12 N7 C10 111.3(9) . 6_654
C12 N7 C11 122.7(10) . .
C10 N7 C11 125.9(10) 6_654 .
C12 N8 C13 122.7(10) . .
C12 N8 C9 112.1(10) . 6_654
C13 N8 C9 123.9(8) . 6_654
C14 N9 C13 124.3(7) . .
C14 N9 C6 112.2(7) . 6_654
C13 N9 C6 123.5(7) . 6_654
C14 N10 C15 121.2(7) . .
C14 N10 C5 113.6(7) . 6_654
C15 N10 C5 124.5(6) . 6_654
C1 O1 Rb' 147.0(6) . .
C1 O1 Rb1 131.8(4) . .
Rb' O1 Rb1 17.8(4) . .
C4 O2 Rb1 133.0(5) . .
C4 O2 Rb' 142.9(5) . .
Rb1 O2 Rb' 13.4(3) . .
C8 O3 Rb1 135.2(6) . .
C8 O3 Rb' 143.4(6) . .
Rb1 O3 Rb' 8.2(2) . .
C12 O4 Rb1 134.1(6) . .
C12 O4 Rb' 144.3(6) . .
Rb1 O4 Rb' 14.3(3) . .
C14 O5 Rb' 148.5(6) . .
C14 O5 Rb1 132.7(5) . .
Rb' O5 Rb1 17.4(4) . .
C17 C16 O6 120.6(8) . .
C17 C16 C21 119.7(8) . .
O6 C16 C21 119.7(8) . .
C17 C16 Rb' 84.8(5) . .
O6 C16 Rb' 35.9(5) . .
C21 C16 Rb' 155.1(7) . .
C16 C17 C18 121.7(7) . .
C16 C17 Rb' 73.4(5) . .
C18 C17 Rb' 164.5(6) . .
C16 C17 H17 119.1 . .
C18 C17 H17 119.1 . .
Rb' C17 H17 45.9 . .
C19 C18 C17 117.5(8) . .
C19 C18 H18 121.3 . .
C17 C18 H18 121.3 . .
C20 C19 C18 121.7(8) . .
C20 C19 N11 118.8(7) . .
C18 C19 N11 119.5(8) . .
C19 C20 C21 119.9(7) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C20 C21 C16 119.5(8) . .
C20 C21 H21 120.2 . .
C16 C21 H21 120.2 . .
C27 C22 C23 126.6(6) . .
C27 C22 O9 115.6(7) . .
C23 C22 O9 117.8(7) . .
C22 C23 C24 110.9(8) . .
C22 C23 H23 124.6 . .
C24 C23 H23 124.6 . .
C25 C24 C23 126.5(6) . .
C25 C24 H24 116.7 . .
C23 C24 H24 116.7 . .
C26 C25 C24 118.4(2) . .
C26 C25 N12 113.4(2) . .
C24 C25 N12 128.1(4) . .
C27 C26 C25 119.0(2) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
C26 C27 C22 118.5(2) . .
C26 C27 Rb' 118.8(5) . 15_455
C22 C27 Rb' 117.5(5) . 15_455
C26 C27 H27 120.8 . .
C22 C27 H27 120.8 . .
Rb' C27 H27 22.8 15_455 .
O7 N11 O8 121.9(9) . .
O7 N11 C19 119.4(8) . .
O8 N11 C19 118.6(8) . .
O10 N12 O11 112.6(13) . .
O10 N12 C25 115.0(3) . .
O11 N12 C25 114.9(3) . .
C16 O6 Rb' 125.8(6) . .
C16 O6 Rb1 127.5(5) . .
Rb' O6 Rb1 7.1(3) . .
C22 O9 H9A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Rb1 3.115(12) .
O1W Rb' 3.143(17) .
O2W Rb1 2.922(19) 15_455
O2W Rb' 3.05(2) 15_455
Rb1 O4 2.812(8) .
Rb1 O3 2.817(8) .
Rb1 O1 2.854(5) .
Rb1 O2 2.901(6) .
Rb1 O2W 2.922(19) 15
Rb1 O5 2.931(6) .
Rb1 O6 3.329(7) .
Rb' O6 2.53(2) .
Rb' O1 2.832(13) .
Rb' O5 2.865(13) .
Rb' O2W 3.05(2) 15
Rb' O4 3.260(18) .
Rb' O2 3.389(17) .
Rb' C16 3.50(2) .
Rb' O3 3.57(2) .
Rb' C17 3.638(19) .
Rb' C27 3.648(15) 15
C1 O1 1.260(8) .
C1 N1 1.353(9) .
C1 N2 1.364(8) .
C2 N1 1.444(8) 6_654
C2 N2 1.462(8) .
C2 C2 1.550(14) 6_654
C2 H2 0.9900 .
C3 N2 1.433(9) .
C3 N3 1.462(9) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C4 O2 1.232(9) .
C4 N3 1.374(10) .
C4 N4 1.386(10) .
C5 N3 1.442(8) .
C5 N10 1.443(9) 6_654
C5 C6 1.593(12) .
C5 H5 0.9900 .
C6 N4 1.434(10) .
C6 N9 1.464(10) 6_654
C6 H6 0.9900 .
C7 N4 1.438(10) .
C7 N5 1.482(11) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C8 O3 1.262(12) .
C8 N6 1.319(12) .
C8 N5 1.357(13) .
C9 N5 1.430(13) .
C9 N8 1.461(13) 6_654
C9 C10 1.528(14) .
C9 H9 0.9900 .
C10 N7 1.407(12) 6_654
C10 N6 1.525(13) .
C10 H10 0.9900 .
C11 N7 1.452(12) .
C11 N6 1.496(13) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 O4 1.221(12) .
C12 N8 1.362(12) .
C12 N7 1.400(14) .
C13 N8 1.428(11) .
C13 N9 1.444(9) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C14 O5 1.201(9) .
C14 N10 1.360(9) .
C14 N9 1.373(10) .
C15 N10 1.428(9) .
C15 N1 1.437(9) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
N1 C2 1.444(8) 6_654
N7 C10 1.407(12) 6_654
N8 C9 1.461(13) 6_654
N9 C6 1.464(10) 6_654
N10 C5 1.443(9) 6_654
C16 C17 1.354(11) .
C16 O6 1.358(10) .
C16 C21 1.389(11) .
C17 C18 1.389(12) .
C17 H17 0.9400 .
C18 C19 1.382(11) .
C18 H18 0.9400 .
C19 C20 1.362(11) .
C19 N11 1.469(11) .
C20 C21 1.377(12) .
C20 H20 0.9400 .
C21 H21 0.9400 .
C22 C27 1.377(2) .
C22 C23 1.378(2) .
C22 O9 1.399(10) .
C23 C24 1.378(2) .
C23 H23 0.9400 .
C24 C25 1.377(2) .
C24 H24 0.9400 .
C25 C26 1.374(2) .
C25 N12 1.482(2) .
C26 C27 1.372(2) .
C26 H26 0.9400 .
C27 Rb' 3.648(15) 15_455
C27 H27 0.9400 .
N11 O7 1.205(9) .
N11 O8 1.206(10) .
N12 O10 1.217(2) .
N12 O11 1.219(2) .
O9 H9A 0.8300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.017 0.740 0.250 1518 532 ' '
2 0.000 0.250 0.136 42 9 ' '
3 0.000 0.750 0.364 42 9 ' '
4 -0.017 0.759 0.750 1518 532 ' '
5 0.000 0.250 0.636 42 9 ' '
6 0.000 0.750 0.864 42 9 ' '
7 0.250 0.281 0.000 9 1 ' '
8 0.250 0.781 0.000 9 1 ' '
9 0.250 0.219 0.500 9 1 ' '
10 0.250 0.719 0.500 9 1 ' '
11 0.500 0.750 0.136 42 9 ' '
12 0.500 0.250 0.364 42 9 ' '
13 0.500 0.750 0.636 42 9 ' '
14 0.500 0.250 0.864 42 9 ' '
15 0.750 0.219 0.000 9 1 ' '
16 0.750 0.719 0.000 9 1 ' '
17 0.750 0.281 0.500 9 1 ' '
18 0.750 0.781 0.500 9 1 ' '
