#------------------------------------------------------------------------------
#$Date: 2016-02-04 02:18:29 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175556 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/46/4344665.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_4344665
loop_
_publ_author_name
'Mäkelä, Toni'
'Minkkinen, Miia-Elina'
'Rissanen, Kari'
_publ_section_title
;
 Ion Pair Binding in the Solid-State with Ditopic Crown Ether Uranyl
 Salophen Receptors.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1339
_journal_page_last               1346
_journal_paper_doi               10.1021/acs.inorgchem.5b02780
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C30 H32 Cl N2 O10 Rb U, 1.5(C2 H3 N)'
_chemical_formula_sum            'C33 H36.5 Cl N3.5 O10 Rb U'
_chemical_formula_weight         1001.10
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90
_cell_angle_beta                 113.099(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9380(3)
_cell_length_b                   15.8870(2)
_cell_length_c                   15.9668(3)
_cell_measurement_reflns_used    7772
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.5457
_cell_measurement_theta_min      2.9095
_cell_volume                     3718.78(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -70.00  -25.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.5108  111.0000  171.9689 45

  2 omega   -1.00   85.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2921   77.0000   90.0000 86

  3 omega    3.00   90.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2921   57.0000 -150.0000 87
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0223157000
_diffrn_orient_matrix_UB_12      -0.0010468000
_diffrn_orient_matrix_UB_13      -0.0306348000
_diffrn_orient_matrix_UB_21      -0.0397111000
_diffrn_orient_matrix_UB_22      -0.0175629000
_diffrn_orient_matrix_UB_23      -0.0340067000
_diffrn_orient_matrix_UB_31      -0.0164202000
_diffrn_orient_matrix_UB_32      0.0410365000
_diffrn_orient_matrix_UB_33      -0.0153304000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_laue_measured_fraction_full 0.970
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18725
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.915
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.795
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_recrystallization_method
'Diffusion of EtOAc into ACN/MeoH/DMSO'
_exptl_crystal_size_max          0.2579
_exptl_crystal_size_mid          0.2468
_exptl_crystal_size_min          0.1106
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6507
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0373P)²+5.9687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5703
_reflns_number_total             6507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02780_si_018.cif
_cod_data_source_block           R2_RbCl
_cod_original_cell_volume        3718.77(13)
_cod_original_formula_sum        'C33 H36.50 Cl N3.50 O10 Rb U'
_cod_database_code               4344665
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C30 H32 N2 O10 Rb1 Cl1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C33
 1.13 with sigma of 0.01
 C34-C33
 1.43 with sigma of 0.01
 N4-C34
 2.57 with sigma of 0.01
 H32C-H34A
 2.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C33) = Uanis(N4)
Uanis(C33) = Uanis(C34)
4. Others
 Fixed Sof: N4(0.5) C33(0.5) C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C20(H20)
5.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C32(H32A,H32B,H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
U1 U 0.52160(2) 0.70626(2) 0.18590(2) 0.02035(7) Uani 1 1 d . .
Rb1 Rb 0.86459(4) 0.27784(4) 0.50503(4) 0.04390(15) Uani 1 1 d . .
Cl1 Cl 0.44675(8) 0.78593(8) 0.02130(8) 0.0349(3) Uani 1 1 d . .
O1 O 0.4863(2) 0.78858(19) 0.2408(2) 0.0308(8) Uani 1 1 d . .
O2 O 0.5599(2) 0.62170(19) 0.1367(2) 0.0299(7) Uani 1 1 d . .
O3 O 0.6412(2) 0.78525(18) 0.1873(2) 0.0270(7) Uani 1 1 d . .
O4 O 0.3784(2) 0.6525(2) 0.1354(2) 0.0292(7) Uani 1 1 d . .
O5 O 0.8293(2) 0.4585(2) 0.5394(2) 0.0374(8) Uani 1 1 d . .
O6 O 0.9945(2) 0.3856(3) 0.6503(3) 0.0511(11) Uani 1 1 d . .
O7 O 0.9978(3) 0.2142(3) 0.6931(3) 0.0557(12) Uani 1 1 d . .
O8 O 0.8512(3) 0.1124(3) 0.5733(3) 0.0603(12) Uani 1 1 d . .
O9 O 0.6861(3) 0.1931(2) 0.4565(3) 0.0537(11) Uani 1 1 d . .
O10 O 0.6842(2) 0.36684(19) 0.4837(2) 0.0321(8) Uani 1 1 d . .
N1 N 0.6597(2) 0.6884(2) 0.3380(3) 0.0229(8) Uani 1 1 d . .
N2 N 0.5048(2) 0.6031(2) 0.3030(2) 0.0223(8) Uani 1 1 d . .
C1 C 0.7181(3) 0.7467(3) 0.3784(3) 0.0251(10) Uani 1 1 d . .
H1 H 0.7573 0.7361 0.4383 0.030 Uiso 1 1 calc R .
C2 C 0.7290(3) 0.8259(3) 0.3409(3) 0.0240(10) Uani 1 1 d . .
C3 C 0.7871(3) 0.8864(3) 0.4003(3) 0.0308(11) Uani 1 1 d . .
H3 H 0.8130 0.8750 0.4624 0.037 Uiso 1 1 calc R .
C4 C 0.8061(3) 0.9606(3) 0.3697(4) 0.0351(12) Uani 1 1 d . .
H4 H 0.8447 0.9995 0.4100 0.042 Uiso 1 1 calc R .
C5 C 0.7666(3) 0.9774(3) 0.2762(4) 0.0349(12) Uani 1 1 d . .
H5 H 0.7782 1.0286 0.2545 0.042 Uiso 1 1 calc R .
C6 C 0.7112(3) 0.9200(3) 0.2161(4) 0.0305(11) Uani 1 1 d . .
H6 H 0.6863 0.9326 0.1543 0.037 Uiso 1 1 calc R .
C7 C 0.6913(3) 0.8420(3) 0.2461(3) 0.0246(10) Uani 1 1 d . .
C8 C 0.4318(3) 0.5892(3) 0.3173(3) 0.0256(10) Uani 1 1 d . .
H8 H 0.4378 0.5568 0.3679 0.031 Uiso 1 1 calc R .
C9 C 0.3415(3) 0.6195(3) 0.2621(3) 0.0258(10) Uani 1 1 d . .
C10 C 0.3189(3) 0.6495(3) 0.1725(3) 0.0288(11) Uani 1 1 d . .
C11 C 0.2283(3) 0.6751(4) 0.1238(4) 0.0472(15) Uani 1 1 d . .
H11 H 0.2107 0.6931 0.0639 0.057 Uiso 1 1 calc R .
C12 C 0.1648(4) 0.6740(4) 0.1627(5) 0.0578(18) Uani 1 1 d . .
H12 H 0.1059 0.6929 0.1291 0.069 Uiso 1 1 calc R .
C13 C 0.1871(4) 0.6454(4) 0.2506(4) 0.0503(16) Uani 1 1 d . .
H13 H 0.1441 0.6458 0.2766 0.060 Uiso 1 1 calc R .
C14 C 0.2745(3) 0.6162(3) 0.2989(4) 0.0393(12) Uani 1 1 d . .
H14 H 0.2894 0.5939 0.3568 0.047 Uiso 1 1 calc R .
C15 C 0.6669(3) 0.6090(3) 0.3818(3) 0.0238(10) Uani 1 1 d . .
C16 C 0.5870(3) 0.5636(3) 0.3616(3) 0.0234(10) Uani 1 1 d . .
C17 C 0.5902(3) 0.4823(3) 0.3952(3) 0.0258(10) Uani 1 1 d . .
H17 H 0.5367 0.4511 0.3792 0.031 Uiso 1 1 calc R .
C18 C 0.6719(3) 0.4478(3) 0.4521(3) 0.0251(10) Uani 1 1 d . .
C19 C 0.7526(3) 0.4962(3) 0.4780(3) 0.0269(10) Uani 1 1 d . .
C20 C 0.7499(3) 0.5755(3) 0.4415(3) 0.0269(10) Uani 1 1 d . .
H20 H 0.8033 0.6065 0.4566 0.032 Uiso 1 1 calc R .
C21 C 0.9119(3) 0.5074(4) 0.5720(4) 0.0458(15) Uani 1 1 d . .
H21A H 0.8984 0.5656 0.5803 0.055 Uiso 1 1 calc R .
H21B H 0.9402 0.5058 0.5281 0.055 Uiso 1 1 calc R .
C22 C 0.9755(4) 0.4710(4) 0.6611(4) 0.0540(16) Uani 1 1 d . .
H22A H 1.0319 0.5028 0.6837 0.065 Uiso 1 1 calc R .
H22B H 0.9480 0.4752 0.7054 0.065 Uiso 1 1 calc R .
C23 C 1.0600(4) 0.3501(5) 0.7312(4) 0.0577(18) Uani 1 1 d . .
H23A H 1.0372 0.3517 0.7793 0.069 Uiso 1 1 calc R .
H23B H 1.1160 0.3825 0.7508 0.069 Uiso 1 1 calc R .
C24 C 1.0783(4) 0.2625(5) 0.7139(4) 0.063(2) Uani 1 1 d . .
H24A H 1.0976 0.2604 0.6634 0.075 Uiso 1 1 calc R .
H24B H 1.1269 0.2396 0.7673 0.075 Uiso 1 1 calc R .
C25 C 1.0079(5) 0.1283(5) 0.6698(5) 0.066(2) Uani 1 1 d . .
H25A H 1.0585 0.1021 0.7189 0.079 Uiso 1 1 calc R .
H25B H 1.0207 0.1268 0.6152 0.079 Uiso 1 1 calc R .
C26 C 0.9229(5) 0.0823(4) 0.6544(5) 0.069(2) Uani 1 1 d . .
H26A H 0.9322 0.0226 0.6485 0.083 Uiso 1 1 calc R .
H26B H 0.9061 0.0901 0.7060 0.083 Uiso 1 1 calc R .
C27 C 0.7649(5) 0.0777(4) 0.5599(5) 0.069(2) Uani 1 1 d . .
H27A H 0.7455 0.0977 0.6069 0.083 Uiso 1 1 calc R .
H27B H 0.7689 0.0168 0.5635 0.083 Uiso 1 1 calc R .
C28 C 0.6968(5) 0.1041(4) 0.4675(5) 0.079(2) Uani 1 1 d . .
H28A H 0.7161 0.0821 0.4212 0.095 Uiso 1 1 calc R .
H28B H 0.6381 0.0792 0.4577 0.095 Uiso 1 1 calc R .
C29 C 0.6338(4) 0.2307(3) 0.5009(4) 0.0458(14) Uani 1 1 d . .
H29A H 0.6703 0.2360 0.5656 0.055 Uiso 1 1 calc R .
H29B H 0.5811 0.1960 0.4931 0.055 Uiso 1 1 calc R .
C30 C 0.6035(3) 0.3157(3) 0.4601(4) 0.0345(12) Uani 1 1 d . .
H30A H 0.5724 0.3114 0.3945 0.041 Uiso 1 1 calc R .
H30B H 0.5619 0.3405 0.4842 0.041 Uiso 1 1 calc R .
N4 N 1.0637(10) 0.6000(10) 0.9202(10) 0.101(3) Uani 0.5 1 d D P
C33 C 1.0020(11) 0.5598(12) 0.9082(12) 0.101(3) Uani 0.5 1 d D P
C34 C 0.9155(10) 0.5235(11) 0.8875(12) 0.101(3) Uani 0.5 1 d D P
H34A H 0.8694 0.5661 0.8641 0.151 Uiso 0.5 1 calc DGR P
H34B H 0.9130 0.4996 0.9417 0.151 Uiso 0.5 1 calc GR P
H34C H 0.9052 0.4802 0.8427 0.151 Uiso 0.5 1 calc GR P
N3 N 0.6129(4) 0.6034(3) 0.5989(5) 0.078(2) Uani 1 1 d . .
C31 C 0.6873(5) 0.6123(4) 0.6413(5) 0.0603(18) Uani 1 1 d . .
C32 C 0.7831(5) 0.6220(5) 0.6983(7) 0.095(3) Uani 1 1 d . .
H32A H 0.7898 0.6589 0.7481 0.143 Uiso 1 1 calc GR .
H32B H 0.8142 0.6456 0.6630 0.143 Uiso 1 1 calc GR .
H32C H 0.8089 0.5681 0.7216 0.143 Uiso 1 1 calc DGR .
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'
Cl Cl 0.1484 0.1585 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 22 -1 0.0861 -0.0000 22.0000 -1.0000 0.0076 -0.3524 0.9181
15 1 9 0.1126 15.0000 1.0000 9.0000 0.0580 -0.9193 -0.3432
-8 -18 -6 0.0874 -8.0000 -18.0000 -6.0000 0.0241 0.8379 -0.5153
-15 6 20 0.0350 -15.0000 6.0000 20.0000 -0.9537 -0.1898 0.1859
15 -3 -21 0.0575 15.0000 -3.0000 -21.0000 0.9812 0.1712 -0.0475
-15 6 -9 0.1587 -15.0000 6.0000 -9.0000 -0.0653 0.7963 0.6305
11 -19 -8 0.1406 11.0000 -19.0000 -8.0000 0.5104 0.1689 -0.8377
-3 -17 14 0.1372 -3.0000 -17.0000 14.0000 -0.4780 -0.0584 -0.8630
-14 -1 -11 0.1345 -14.0000 -1.0000 -11.0000 0.0256 0.9476 0.3575
-1 19 -11 0.1275 -1.0000 19.0000 -11.0000 0.2948 0.0801 0.9647
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
Cl1 U1 Rb1 48.50(3) . 2_655
O1 U1 Rb1 117.39(11) . 2_655
O1 U1 Cl1 91.72(11) . .
O1 U1 O3 90.87(13) . .
O1 U1 O4 89.04(13) . .
O1 U1 N1 86.30(14) . .
O1 U1 N2 88.11(13) . .
O2 U1 Rb1 64.59(11) . 2_655
O2 U1 Cl1 91.21(11) . .
O2 U1 O1 177.05(15) . .
O2 U1 O3 89.43(13) . .
O2 U1 O4 91.73(13) . .
O2 U1 N1 91.07(13) . .
O2 U1 N2 89.51(13) . .
O3 U1 Rb1 43.19(8) . 2_655
O3 U1 Cl1 78.58(8) . .
O3 U1 N1 69.40(11) . .
O3 U1 N2 131.95(11) . .
O4 U1 Rb1 119.77(8) . 2_655
O4 U1 Cl1 80.41(8) . .
O4 U1 O3 158.98(11) . .
O4 U1 N1 131.53(11) . .
O4 U1 N2 69.06(11) . .
N1 U1 Rb1 104.90(8) . 2_655
N1 U1 Cl1 147.87(8) . .
N1 U1 N2 62.59(11) . .
N2 U1 Rb1 151.84(8) . 2_655
N2 U1 Cl1 149.47(8) . .
Cl1 Rb1 C24 62.85(10) 2_645 .
Cl1 Rb1 C25 76.34(12) 2_645 .
Cl1 Rb1 C28 131.41(12) 2_645 .
Cl1 Rb1 C29 167.87(10) 2_645 .
O3 Rb1 Cl1 61.48(6) 2_645 2_645
O3 Rb1 O7 137.03(10) 2_645 .
O3 Rb1 O10 102.25(8) 2_645 .
O3 Rb1 C24 124.19(12) 2_645 .
O3 Rb1 C25 121.40(12) 2_645 .
O3 Rb1 C28 97.52(15) 2_645 .
O3 Rb1 C29 110.59(12) 2_645 .
O5 Rb1 Cl1 103.76(7) . 2_645
O5 Rb1 O3 102.30(9) . 2_645
O5 Rb1 O7 103.93(11) . .
O5 Rb1 O10 49.82(8) . .
O5 Rb1 C24 94.01(13) . .
O5 Rb1 C25 127.06(14) . .
O5 Rb1 C28 124.12(13) . .
O5 Rb1 C29 86.61(10) . .
O6 Rb1 Cl1 71.12(8) . 2_645
O6 Rb1 O3 120.15(10) . 2_645
O6 Rb1 O5 55.43(10) . .
O6 Rb1 O7 55.02(12) . .
O6 Rb1 O10 98.93(9) . .
O6 Rb1 C24 39.30(14) . .
O6 Rb1 C25 76.25(15) . .
O6 Rb1 C28 142.09(15) . .
O6 Rb1 C29 120.64(12) . .
O7 Rb1 Cl1 79.49(8) . 2_645
O7 Rb1 O10 120.68(10) . .
O7 Rb1 C24 21.53(13) . .
O7 Rb1 C25 23.14(14) . .
O7 Rb1 C28 95.20(14) . .
O7 Rb1 C29 104.40(13) . .
O8 Rb1 Cl1 107.39(9) . 2_645
O8 Rb1 O3 116.09(10) . 2_645
O8 Rb1 O5 138.72(11) . .
O8 Rb1 O6 111.21(12) . .
O8 Rb1 O7 57.27(13) . .
O8 Rb1 O9 58.61(12) . .
O8 Rb1 O10 104.73(11) . .
O8 Rb1 C24 77.24(15) . .
O8 Rb1 C25 41.03(16) . .
O8 Rb1 C28 39.74(14) . .
O8 Rb1 C29 66.76(12) . .
O9 Rb1 Cl1 147.13(8) . 2_645
O9 Rb1 O3 96.22(11) . 2_645
O9 Rb1 O5 104.55(9) . .
O9 Rb1 O6 140.29(11) . .
O9 Rb1 O7 109.20(12) . .
O9 Rb1 O10 54.86(9) . .
O9 Rb1 C24 130.65(14) . .
O9 Rb1 C25 99.18(15) . .
O9 Rb1 C28 20.92(12) . .
O9 Rb1 C29 20.73(12) . .
O10 Rb1 Cl1 147.82(6) . 2_645
O10 Rb1 C24 127.68(12) . .
O10 Rb1 C25 132.36(12) . .
O10 Rb1 C28 75.16(12) . .
O10 Rb1 C29 39.08(10) . .
C24 Rb1 C28 116.26(16) . .
C24 Rb1 C29 123.49(14) . .
C25 Rb1 C24 37.85(18) . .
C25 Rb1 C28 80.75(17) . .
C25 Rb1 C29 102.61(15) . .
C28 Rb1 C29 37.58(14) . .
U1 Cl1 Rb1 91.70(3) . 2_655
U1 O3 Rb1 106.00(11) . 2_655
C7 O3 U1 130.9(3) . .
C7 O3 Rb1 121.0(3) . 2_655
C10 O4 U1 131.5(3) . .
C19 O5 Rb1 117.7(3) . .
C19 O5 C21 117.1(4) . .
C21 O5 Rb1 111.7(3) . .
C22 O6 Rb1 122.0(3) . .
C22 O6 C23 112.7(5) . .
C23 O6 Rb1 121.3(4) . .
C24 O7 Rb1 105.3(3) . .
C24 O7 C25 113.0(5) . .
C25 O7 Rb1 99.4(3) . .
C26 O8 Rb1 119.7(4) . .
C27 O8 Rb1 120.5(3) . .
C27 O8 C26 113.0(5) . .
C28 O9 Rb1 111.2(4) . .
C29 O9 Rb1 111.7(3) . .
C29 O9 C28 114.9(5) . .
C18 O10 Rb1 117.5(3) . .
C18 O10 C30 116.8(3) . .
C30 O10 Rb1 117.8(3) . .
C1 N1 U1 125.0(3) . .
C1 N1 C15 119.1(4) . .
C15 N1 U1 115.7(3) . .
C8 N2 U1 126.5(3) . .
C8 N2 C16 118.0(4) . .
C16 N2 U1 115.2(3) . .
N1 C1 C2 127.0(4) . .
C3 C2 C1 118.2(4) . .
C3 C2 C7 119.2(4) . .
C7 C2 C1 122.4(4) . .
C4 C3 C2 122.0(5) . .
C3 C4 C5 118.7(5) . .
C6 C5 C4 121.2(5) . .
C5 C6 C7 121.2(5) . .
O3 C7 C2 121.4(4) . .
O3 C7 C6 120.8(4) . .
C6 C7 C2 117.7(4) . .
N2 C8 C9 125.9(4) . .
C10 C9 C8 121.9(4) . .
C14 C9 C8 118.0(4) . .
C14 C9 C10 120.1(4) . .
O4 C10 C9 122.1(4) . .
O4 C10 C11 120.8(5) . .
C11 C10 C9 117.2(4) . .
C12 C11 C10 121.6(5) . .
C11 C12 C13 121.3(5) . .
C14 C13 C12 118.6(5) . .
C13 C14 C9 121.2(5) . .
C16 C15 N1 117.2(4) . .
C16 C15 C20 119.9(4) . .
C20 C15 N1 122.9(4) . .
C15 C16 N2 116.6(4) . .
C15 C16 C17 120.1(4) . .
C17 C16 N2 123.2(4) . .
C18 C17 C16 120.4(4) . .
O10 C18 C17 125.4(4) . .
O10 C18 C19 115.0(4) . .
C17 C18 C19 119.6(4) . .
O5 C19 C18 115.2(4) . .
O5 C19 C20 124.9(4) . .
C20 C19 C18 119.9(4) . .
C19 C20 C15 119.9(4) . .
O5 C21 C22 108.4(4) . .
O6 C22 C21 110.6(5) . .
O6 C23 C24 109.5(5) . .
O7 C24 Rb1 53.1(3) . .
O7 C24 C23 109.2(5) . .
C23 C24 Rb1 85.8(3) . .
O7 C25 Rb1 57.5(3) . .
O7 C25 C26 109.0(5) . .
C26 C25 Rb1 85.8(3) . .
O8 C26 C25 109.9(6) . .
O8 C27 C28 108.9(6) . .
O9 C28 Rb1 47.9(3) . .
O9 C28 C27 113.6(6) . .
C27 C28 Rb1 81.5(4) . .
O9 C29 Rb1 47.6(3) . .
O9 C29 C30 108.4(5) . .
C30 C29 Rb1 88.5(3) . .
O10 C30 C29 107.0(4) . .
N4 C33 C34 169(2) . .
N3 C31 C32 178.2(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Rb1 4.2680(6) 2_655
U1 Cl1 2.7335(12) .
U1 O1 1.784(3) .
U1 O2 1.780(3) .
U1 O3 2.274(3) .
U1 O4 2.268(3) .
U1 N1 2.575(4) .
U1 N2 2.578(4) .
Rb1 Cl1 3.1979(13) 2_645
Rb1 O3 3.039(3) 2_645
Rb1 O5 3.016(3) .
Rb1 O6 2.971(4) .
Rb1 O7 3.090(4) .
Rb1 O8 2.885(4) .
Rb1 O9 2.963(4) .
Rb1 O10 3.101(3) .
Rb1 C24 3.724(6) .
Rb1 C25 3.615(6) .
Rb1 C28 3.725(8) .
Rb1 C29 3.730(6) .
Cl1 Rb1 3.1978(13) 2_655
O3 Rb1 3.039(3) 2_655
O3 C7 1.320(5) .
O4 C10 1.302(5) .
O5 C19 1.368(5) .
O5 C21 1.440(6) .
O6 C22 1.415(7) .
O6 C23 1.421(6) .
O7 C24 1.417(8) .
O7 C25 1.440(8) .
O8 C26 1.432(7) .
O8 C27 1.418(8) .
O9 C28 1.427(7) .
O9 C29 1.421(7) .
O10 C18 1.367(5) .
O10 C30 1.441(6) .
N1 C1 1.291(6) .
N1 C15 1.426(6) .
N2 C8 1.290(6) .
N2 C16 1.423(5) .
C1 C2 1.433(6) .
C2 C3 1.411(6) .
C2 C7 1.415(6) .
C3 C4 1.356(7) .
C4 C5 1.401(7) .
C5 C6 1.366(7) .
C6 C7 1.410(6) .
C8 C9 1.443(6) .
C9 C10 1.413(7) .
C9 C14 1.408(6) .
C10 C11 1.405(7) .
C11 C12 1.379(8) .
C12 C13 1.383(8) .
C13 C14 1.381(7) .
C15 C16 1.386(6) .
C15 C20 1.398(6) .
C16 C17 1.392(6) .
C17 C18 1.376(6) .
C18 C19 1.413(6) .
C19 C20 1.382(6) .
C21 C22 1.501(7) .
C23 C24 1.469(10) .
C25 C26 1.473(10) .
C27 C28 1.509(9) .
C29 C30 1.495(7) .
N4 C33 1.124(8) .
C33 C34 1.409(8) .
N3 C31 1.119(8) .
C31 C32 1.448(10) .
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
U1 O3 C7 C2 48.5(6) .
U1 O3 C7 C6 -133.5(4) .
U1 O4 C10 C9 -50.1(6) .
U1 O4 C10 C11 130.9(4) .
U1 N1 C1 C2 -12.8(6) .
U1 N1 C15 C16 -24.7(5) .
U1 N1 C15 C20 154.0(4) .
U1 N2 C8 C9 9.5(6) .
U1 N2 C16 C15 30.0(5) .
U1 N2 C16 C17 -147.4(4) .
Rb1 O3 C7 C2 -150.5(3) 2_655
Rb1 O3 C7 C6 27.5(5) 2_655
Rb1 O5 C19 C18 46.1(5) .
Rb1 O5 C19 C20 -133.7(4) .
Rb1 O5 C21 C22 -61.8(5) .
Rb1 O6 C22 C21 -26.8(6) .
Rb1 O6 C23 C24 23.8(6) .
Rb1 O7 C24 C23 69.1(5) .
Rb1 O7 C25 C26 -71.9(5) .
Rb1 O8 C26 C25 -22.0(7) .
Rb1 O8 C27 C28 36.5(7) .
Rb1 O9 C28 C27 52.2(8) .
Rb1 O9 C29 C30 70.1(5) .
Rb1 O10 C18 C17 143.9(4) .
Rb1 O10 C18 C19 -32.8(5) .
Rb1 O10 C30 C29 31.2(5) .
Rb1 C25 C26 O8 15.1(5) .
Rb1 C29 C30 O10 -22.4(4) .
O4 C10 C11 C12 -178.6(6) .
O5 C19 C20 C15 -177.7(4) .
O5 C21 C22 O6 58.5(6) .
O6 C23 C24 Rb1 -16.0(4) .
O6 C23 C24 O7 -64.5(6) .
O7 C25 C26 O8 68.6(7) .
O8 C27 C28 Rb1 -23.7(4) .
O8 C27 C28 O9 -60.0(8) .
O9 C29 C30 O10 -66.4(6) .
O10 C18 C19 O5 -7.3(6) .
O10 C18 C19 C20 172.5(4) .
N1 C1 C2 C3 170.3(4) .
N1 C1 C2 C7 -16.2(7) .
N1 C15 C16 N2 -3.5(6) .
N1 C15 C16 C17 174.0(4) .
N1 C15 C20 C19 -176.7(4) .
N2 C8 C9 C10 17.1(7) .
N2 C8 C9 C14 -164.8(5) .
N2 C16 C17 C18 -179.7(4) .
C1 N1 C15 C16 151.4(4) .
C1 N1 C15 C20 -29.9(6) .
C1 C2 C3 C4 175.4(4) .
C1 C2 C7 O3 2.3(7) .
C1 C2 C7 C6 -175.8(4) .
C2 C3 C4 C5 0.2(7) .
C3 C2 C7 O3 175.8(4) .
C3 C2 C7 C6 -2.4(6) .
C3 C4 C5 C6 -1.3(7) .
C4 C5 C6 C7 0.6(7) .
C5 C6 C7 O3 -176.9(4) .
C5 C6 C7 C2 1.3(7) .
C7 C2 C3 C4 1.7(7) .
C8 N2 C16 C15 -145.1(4) .
C8 N2 C16 C17 37.5(6) .
C8 C9 C10 O4 -0.9(7) .
C8 C9 C10 C11 178.1(5) .
C8 C9 C14 C13 178.9(5) .
C9 C10 C11 C12 2.4(8) .
C10 C9 C14 C13 -3.0(8) .
C10 C11 C12 C13 -1.9(10) .
C11 C12 C13 C14 -1.1(10) .
C12 C13 C14 C9 3.5(9) .
C14 C9 C10 O4 -179.0(4) .
C14 C9 C10 C11 0.0(7) .
C15 N1 C1 C2 171.6(4) .
C15 C16 C17 C18 3.0(7) .
C16 N2 C8 C9 -176.0(4) .
C16 C15 C20 C19 2.0(7) .
C16 C17 C18 O10 -174.9(4) .
C16 C17 C18 C19 1.6(7) .
C17 C18 C19 O5 175.9(4) .
C17 C18 C19 C20 -4.4(7) .
C18 O10 C30 C29 179.4(4) .
C18 C19 C20 C15 2.6(7) .
C19 O5 C21 C22 158.2(5) .
C20 C15 C16 N2 177.7(4) .
C20 C15 C16 C17 -4.8(7) .
C21 O5 C19 C18 -176.3(4) .
C21 O5 C19 C20 3.9(7) .
C22 O6 C23 C24 -178.2(5) .
C23 O6 C22 C21 175.3(5) .
C24 O7 C25 Rb1 -111.2(4) .
C24 O7 C25 C26 176.9(5) .
C25 O7 C24 Rb1 107.5(5) .
C25 O7 C24 C23 176.5(5) .
C26 O8 C27 C28 -172.6(5) .
C27 O8 C26 C25 -173.1(6) .
C28 O9 C29 Rb1 127.9(5) .
C28 O9 C29 C30 -162.0(5) .
C29 O9 C28 Rb1 -128.1(5) .
C29 O9 C28 C27 -75.9(8) .
C30 O10 C18 C17 -4.5(7) .
C30 O10 C18 C19 178.9(4) .
