#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:00:19 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/96/7239653.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_7239653
loop_
_publ_author_name
'Arenaza-Corona, Antonino'
'Villamil-Ramos, Raúl'
'Guerrero-Álvarez, Jorge'
'Höpfl, Herbert'
'Barba, Victor'
_publ_section_title
;
 Bis-Dithiocarbamates derived from 1,10-diaza-18-crown-6 as ligand tectons
 for 1D, 2D and 3D supramolecular structure arrangements
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1063
_journal_page_last               1077
_journal_paper_doi               10.1039/C9CE01755K
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C13 H25 N2 O4 Rb S2'
_chemical_formula_sum            'C13 H25 N2 O4 Rb S2'
_chemical_formula_weight         422.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2019-08-01 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                101.882(7)
_cell_angle_beta                 101.773(6)
_cell_angle_gamma                107.864(7)
_cell_formula_units_Z            2
_cell_length_a                   8.5349(6)
_cell_length_b                   10.0169(9)
_cell_length_c                   11.8510(7)
_cell_measurement_reflns_used    3213
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      28.6570
_cell_measurement_theta_min      2.7280
_cell_volume                     904.01(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -34.00   28.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -       15.2374  -57.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   53.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -       15.2374  -99.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega  -52.00   17.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -       15.2374  -57.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
  4 omega    0.00   65.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -       15.2374   57.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00   62.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -       15.2374   77.0000 -180.0000 72

#__ type_ start__ end____ width___ exp.time_
  6 omega  -77.00  -52.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -      -16.0187  141.0000   -0.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -76.00  -51.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -      -16.0187  -77.0000  120.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0204814000
_diffrn_orient_matrix_UB_12      0.0154691000
_diffrn_orient_matrix_UB_13      -0.0557744000
_diffrn_orient_matrix_UB_21      0.0249581000
_diffrn_orient_matrix_UB_22      0.0751937000
_diffrn_orient_matrix_UB_23      0.0309387000
_diffrn_orient_matrix_UB_31      0.0852360000
_diffrn_orient_matrix_UB_32      0.0119447000
_diffrn_orient_matrix_UB_33      -0.0028757000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7505
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.053
_diffrn_reflns_theta_min         2.617
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3484
_reflns_number_total             4110
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01755k2.cif
_cod_data_source_block           e59vb
_cod_depositor_comments
;Adding full bibliography for 7239651--7239656.cif.

 Adding full bibliography for 7239651--7239656.cif.
;
_cod_database_code               7239653
_chemical_oxdiff_formula         'C H N O S Rb'
_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 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11B,H11A), C12(H12A,H12B)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Rb1 Rb 0.74792(3) 0.97797(3) 0.54146(2) 0.01559(8) Uani 1 1 d .
S1 S 0.34671(8) 0.70668(8) 0.42717(6) 0.01662(15) Uani 1 1 d .
S2 S 0.46994(8) 0.89119(7) 0.26898(5) 0.01489(15) Uani 1 1 d .
O1 O 0.4104(2) 0.3317(2) 0.15946(15) 0.0165(4) Uani 1 1 d .
O2 O 0.7301(2) 0.3492(2) 0.11245(14) 0.0161(4) Uani 1 1 d .
O3 O 0.9350(2) 0.76044(19) 0.45672(15) 0.0159(4) Uani 1 1 d .
O4 O 0.9931(2) 0.8994(2) 0.70633(15) 0.0162(4) Uani 1 1 d .
N1 N 0.3192(2) 0.5996(2) 0.19534(18) 0.0126(5) Uani 1 1 d .
N2 N 0.9964(3) 0.8102(2) 0.23266(18) 0.0169(5) Uani 1 1 d .
H2 H 1.0476 0.7391 0.2050 0.020 Uiso 1 1 calc R
C1 C 0.3748(3) 0.7226(3) 0.2902(2) 0.0127(5) Uani 1 1 d .
C2 C 0.2207(3) 0.4546(3) 0.2026(2) 0.0153(6) Uani 1 1 d .
H2A H 0.1443 0.3960 0.1233 0.018 Uiso 1 1 calc R
H2B H 0.1499 0.4663 0.2556 0.018 Uiso 1 1 calc R
C3 C 0.3302(3) 0.3719(3) 0.2481(2) 0.0167(6) Uani 1 1 d .
H3A H 0.4168 0.4334 0.3230 0.020 Uiso 1 1 calc R
H3B H 0.2590 0.2850 0.2630 0.020 Uiso 1 1 calc R
C4 C 0.5033(3) 0.2413(3) 0.1908(2) 0.0181(6) Uani 1 1 d .
H4A H 0.4250 0.1491 0.1932 0.022 Uiso 1 1 calc R
H4B H 0.5863 0.2899 0.2695 0.022 Uiso 1 1 calc R
C5 C 0.5937(3) 0.2145(3) 0.0969(2) 0.0173(6) Uani 1 1 d .
H5A H 0.6398 0.1388 0.1061 0.021 Uiso 1 1 calc R
H5B H 0.5138 0.1824 0.0170 0.021 Uiso 1 1 calc R
C6 C 0.7739(3) 0.3609(3) 0.0044(2) 0.0173(6) Uani 1 1 d .
H6A H 0.7815 0.2694 -0.0358 0.021 Uiso 1 1 calc R
H6B H 0.8858 0.4374 0.0242 0.021 Uiso 1 1 calc R
C7 C 0.3580(3) 0.6042(3) 0.0808(2) 0.0146(6) Uani 1 1 d .
H7A H 0.3611 0.5102 0.0419 0.018 Uiso 1 1 calc R
H7B H 0.4709 0.6778 0.0968 0.018 Uiso 1 1 calc R
C8 C 0.8300(3) 0.7246(3) 0.2440(2) 0.0183(6) Uani 1 1 d .
H8A H 0.7631 0.6506 0.1682 0.022 Uiso 1 1 calc R
H8B H 0.7674 0.7886 0.2616 0.022 Uiso 1 1 calc R
C9 C 0.8508(3) 0.6518(3) 0.3417(2) 0.0192(6) Uani 1 1 d .
H9A H 0.7390 0.5889 0.3418 0.023 Uiso 1 1 calc R
H9B H 0.9184 0.5914 0.3267 0.023 Uiso 1 1 calc R
C10 C 0.9603(3) 0.6907(3) 0.5485(2) 0.0195(6) Uani 1 1 d .
H10A H 1.0130 0.6204 0.5248 0.023 Uiso 1 1 calc R
H10B H 0.8498 0.6377 0.5577 0.023 Uiso 1 1 calc R
C11 C 1.0721(3) 0.7990(3) 0.6663(2) 0.0169(6) Uani 1 1 d .
H11B H 1.0914 0.7477 0.7258 0.020 Uiso 1 1 calc R
H11A H 1.1827 0.8524 0.6576 0.020 Uiso 1 1 calc R
C12 C 1.0875(3) 0.9930(3) 0.8252(2) 0.0195(6) Uani 1 1 d .
H12A H 1.2073 1.0383 0.8293 0.023 Uiso 1 1 calc R
H12B H 1.0809 0.9360 0.8822 0.023 Uiso 1 1 calc R
C13 C 0.9866(4) 0.8897(3) 0.1427(2) 0.0209(6) Uani 1 1 d .
H13A H 1.101(3) 0.936(3) 0.140(2) 0.013(7) Uiso 1 1 d .
H13B H 0.920(3) 0.830(3) 0.066(2) 0.023(8) Uiso 1 1 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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 Rb1 Rb1 149.691(13) 2_676 2_776
S1 Rb1 Rb1 114.126(15) 2_676 2_776
S1 Rb1 Rb1 132.392(15) . 2_776
S1 Rb1 Rb1 51.407(14) . 2_676
S1 Rb1 Rb1 50.975(14) 2_676 2_676
S1 Rb1 S1 102.382(18) . 2_676
S1 Rb1 S2 79.123(17) . 2_676
S1 Rb1 S2 51.336(17) 2_676 2_676
S1 Rb1 C1 100.32(4) 2_676 .
S1 Rb1 C1 27.69(4) . .
S1 Rb1 C13 126.01(5) . 2_776
S1 Rb1 C13 90.94(5) 2_676 2_776
S2 Rb1 Rb1 52.293(13) . 2_676
S2 Rb1 Rb1 49.457(13) 2_676 2_676
S2 Rb1 Rb1 148.026(15) 2_676 2_776
S2 Rb1 Rb1 103.245(15) . 2_776
S2 Rb1 S1 52.613(18) . .
S2 Rb1 S1 80.746(19) . 2_676
S2 Rb1 S2 101.750(16) . 2_676
S2 Rb1 C1 98.86(4) 2_676 .
S2 Rb1 C1 27.98(4) . .
S2 Rb1 C13 69.36(5) 2_676 2_776
S2 Rb1 C13 170.58(5) . 2_776
O3 Rb1 Rb1 43.82(3) . 2_776
O3 Rb1 Rb1 117.24(3) 2_776 2_676
O3 Rb1 Rb1 44.95(3) 2_776 2_776
O3 Rb1 Rb1 140.64(3) . 2_676
O3 Rb1 S1 156.09(4) . 2_676
O3 Rb1 S1 93.00(3) . .
O3 Rb1 S1 156.95(3) 2_776 .
O3 Rb1 S1 69.96(3) 2_776 2_676
O3 Rb1 S2 104.34(3) 2_776 .
O3 Rb1 S2 94.68(3) . .
O3 Rb1 S2 109.18(3) 2_776 2_676
O3 Rb1 S2 151.45(3) . 2_676
O3 Rb1 O3 88.77(5) 2_776 .
O3 Rb1 C1 130.15(5) 2_776 .
O3 Rb1 C1 84.84(5) . .
O3 Rb1 C13 76.64(6) 2_776 2_776
O3 Rb1 C13 94.71(5) . 2_776
O4 Rb1 Rb1 64.06(3) . 2_776
O4 Rb1 Rb1 146.23(3) . 2_676
O4 Rb1 S1 112.72(4) . .
O4 Rb1 S1 130.92(4) . 2_676
O4 Rb1 S2 102.29(3) . 2_676
O4 Rb1 S2 148.15(4) . .
O4 Rb1 O3 55.33(4) . .
O4 Rb1 O3 87.06(5) . 2_776
O4 Rb1 N2 56.60(6) . 2_776
O4 Rb1 C1 126.60(5) . .
O4 Rb1 C13 40.67(6) . 2_776
N2 Rb1 Rb1 115.47(4) 2_776 2_676
N2 Rb1 Rb1 77.67(4) 2_776 2_776
N2 Rb1 S1 143.70(4) 2_776 .
N2 Rb1 S1 74.71(4) 2_776 2_676
N2 Rb1 S2 71.04(4) 2_776 2_676
N2 Rb1 S2 153.16(5) 2_776 .
N2 Rb1 O3 57.07(5) 2_776 2_776
N2 Rb1 O3 103.33(5) 2_776 .
N2 Rb1 C1 169.81(6) 2_776 .
N2 Rb1 C13 22.27(6) 2_776 2_776
C1 Rb1 Rb1 55.88(4) . 2_676
C1 Rb1 Rb1 112.52(4) . 2_776
C1 Rb1 C13 153.11(6) . 2_776
C13 Rb1 Rb1 118.74(5) 2_776 2_676
C13 Rb1 Rb1 84.14(5) 2_776 2_776
Rb1 S1 Rb1 77.618(17) . 2_676
C1 S1 Rb1 87.39(9) . 2_676
C1 S1 Rb1 83.99(8) . .
Rb1 S2 Rb1 78.250(16) . 2_676
C1 S2 Rb1 86.49(8) . .
C1 S2 Rb1 86.15(8) . 2_676
C3 O1 C4 111.93(19) . .
C6 O2 C5 113.15(19) . .
Rb1 O3 Rb1 91.23(5) 2_776 .
C9 O3 Rb1 117.30(13) . .
C9 O3 Rb1 114.24(14) . 2_776
C10 O3 Rb1 106.55(14) . .
C10 O3 Rb1 116.68(14) . 2_776
C10 O3 C9 109.77(19) . .
C11 O4 Rb1 123.64(13) . .
C11 O4 C12 111.44(18) . .
C12 O4 Rb1 121.58(15) . .
C1 N1 C2 122.1(2) . .
C1 N1 C7 121.8(2) . .
C7 N1 C2 116.1(2) . .
Rb1 N2 H2 105.9 2_776 .
C8 N2 Rb1 116.24(15) . 2_776
C8 N2 H2 105.9 . .
C13 N2 Rb1 107.11(16) . 2_776
C13 N2 H2 105.9 . .
C13 N2 C8 114.9(2) . .
S1 C1 Rb1 68.32(8) . .
S1 C1 S2 121.67(15) . .
S2 C1 Rb1 65.53(8) . .
N1 C1 Rb1 144.15(15) . .
N1 C1 S1 119.4(2) . .
N1 C1 S2 118.92(18) . .
N1 C2 H2A 108.7 . .
N1 C2 H2B 108.7 . .
N1 C2 C3 114.33(19) . .
H2A C2 H2B 107.6 . .
C3 C2 H2A 108.7 . .
C3 C2 H2B 108.7 . .
O1 C3 C2 108.6(2) . .
O1 C3 H3A 110.0 . .
O1 C3 H3B 110.0 . .
C2 C3 H3A 110.0 . .
C2 C3 H3B 110.0 . .
H3A C3 H3B 108.4 . .
O1 C4 H4A 110.1 . .
O1 C4 H4B 110.1 . .
O1 C4 C5 107.8(2) . .
H4A C4 H4B 108.5 . .
C5 C4 H4A 110.1 . .
C5 C4 H4B 110.1 . .
O2 C5 C4 107.9(2) . .
O2 C5 H5A 110.1 . .
O2 C5 H5B 110.1 . .
C4 C5 H5A 110.1 . .
C4 C5 H5B 110.1 . .
H5A C5 H5B 108.4 . .
O2 C6 H6A 109.2 . .
O2 C6 H6B 109.2 . .
O2 C6 C7 111.98(19) . 2_665
H6A C6 H6B 107.9 . .
C7 C6 H6A 109.2 2_665 .
C7 C6 H6B 109.2 2_665 .
N1 C7 C6 112.50(19) . 2_665
N1 C7 H7A 109.1 . .
N1 C7 H7B 109.1 . .
C6 C7 H7A 109.1 2_665 .
C6 C7 H7B 109.1 2_665 .
H7A C7 H7B 107.8 . .
N2 C8 H8A 109.3 . .
N2 C8 H8B 109.3 . .
N2 C8 C9 111.7(2) . .
H8A C8 H8B 107.9 . .
C9 C8 H8A 109.3 . .
C9 C8 H8B 109.3 . .
O3 C9 C8 110.1(2) . .
O3 C9 H9A 109.6 . .
O3 C9 H9B 109.6 . .
C8 C9 H9A 109.6 . .
C8 C9 H9B 109.6 . .
H9A C9 H9B 108.2 . .
O3 C10 H10A 109.3 . .
O3 C10 H10B 109.3 . .
O3 C10 C11 111.6(2) . .
H10A C10 H10B 108.0 . .
C11 C10 H10A 109.3 . .
C11 C10 H10B 109.3 . .
O4 C11 C10 110.4(2) . .
O4 C11 H11B 109.6 . .
O4 C11 H11A 109.6 . .
C10 C11 H11B 109.6 . .
C10 C11 H11A 109.6 . .
H11B C11 H11A 108.1 . .
O4 C12 H12A 109.8 . .
O4 C12 H12B 109.8 . .
O4 C12 C13 109.6(2) . 2_776
H12A C12 H12B 108.2 . .
C13 C12 H12A 109.8 2_776 .
C13 C12 H12B 109.8 2_776 .
Rb1 C13 H13A 74.8(14) 2_776 .
Rb1 C13 H13B 163.1(17) 2_776 .
N2 C13 Rb1 50.63(12) . 2_776
N2 C13 C12 112.1(2) . 2_776
N2 C13 H13A 107.2(15) . .
N2 C13 H13B 113.7(18) . .
C12 C13 Rb1 87.05(14) 2_776 2_776
C12 C13 H13A 108.2(16) 2_776 .
C12 C13 H13B 106.8(16) 2_776 .
H13A C13 H13B 109(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 Rb1 4.3240(6) 2_676
Rb1 Rb1 4.5183(6) 2_776
Rb1 S1 3.4392(8) .
Rb1 S1 3.4601(8) 2_676
Rb1 S2 3.3562(7) .
Rb1 S2 3.4941(7) 2_676
Rb1 O3 3.1293(18) 2_776
Rb1 O3 3.1928(17) .
Rb1 O4 2.9653(17) .
Rb1 N2 2.978(2) 2_776
Rb1 C1 3.681(2) .
Rb1 C13 3.681(3) 2_776
S1 Rb1 3.4601(8) 2_676
S1 C1 1.720(2) .
S2 Rb1 3.4941(7) 2_676
S2 C1 1.730(3) .
O1 C3 1.422(3) .
O1 C4 1.430(3) .
O2 C5 1.434(3) .
O2 C6 1.422(3) .
O3 Rb1 3.1293(18) 2_776
O3 C9 1.439(3) .
O3 C10 1.424(3) .
O4 C11 1.429(3) .
O4 C12 1.429(3) .
N1 C1 1.364(3) .
N1 C2 1.469(3) .
N1 C7 1.468(3) .
N2 Rb1 2.978(2) 2_776
N2 H2 0.9800 .
N2 C8 1.466(3) .
N2 C13 1.460(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C3 1.517(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.503(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C7 1.528(3) 2_665
C7 C6 1.528(3) 2_665
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.498(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.495(3) .
C11 H11B 0.9700 .
C11 H11A 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.514(4) 2_776
C13 Rb1 3.682(3) 2_776
C13 C12 1.514(4) 2_776
C13 H13A 0.95(2) .
C13 H13B 0.93(3) .
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
Rb1 S1 C1 Rb1 77.817(18) 2_676 .
Rb1 S1 C1 S2 38.09(13) 2_676 .
Rb1 S1 C1 S2 -39.73(13) . .
Rb1 S1 C1 N1 -141.18(18) 2_676 .
Rb1 S1 C1 N1 141.00(19) . .
Rb1 S2 C1 Rb1 -78.442(16) 2_676 .
Rb1 S2 C1 S1 40.74(13) . .
Rb1 S2 C1 S1 -37.70(13) 2_676 .
Rb1 S2 C1 N1 -139.99(18) . .
Rb1 S2 C1 N1 141.57(18) 2_676 .
Rb1 O3 C9 C8 60.5(2) . .
Rb1 O3 C9 C8 -44.5(2) 2_776 .
Rb1 O3 C10 C11 38.8(2) 2_776 .
Rb1 O3 C10 C11 -61.2(2) . .
Rb1 O4 C11 C10 -27.3(3) . .
Rb1 O4 C12 C13 12.3(3) . 2_776
Rb1 N2 C8 C9 -51.3(2) 2_776 .
Rb1 N2 C13 C12 -66.1(2) 2_776 2_776
O1 C4 C5 O2 70.7(2) . .
O3 C10 C11 O4 62.0(3) . .
N1 C2 C3 O1 -68.8(3) . .
N2 C8 C9 O3 64.6(3) . .
C1 N1 C2 C3 -88.6(3) . .
C1 N1 C7 C6 -86.9(3) . 2_665
C2 N1 C1 Rb1 99.3(3) . .
C2 N1 C1 S1 6.1(3) . .
C2 N1 C1 S2 -173.22(16) . .
C2 N1 C7 C6 94.5(3) . 2_665
C3 O1 C4 C5 -175.8(2) . .
C4 O1 C3 C2 -174.51(19) . .
C5 O2 C6 C7 75.9(3) . 2_665
C6 O2 C5 C4 -153.1(2) . .
C7 N1 C1 Rb1 -79.2(3) . .
C7 N1 C1 S1 -172.43(17) . .
C7 N1 C1 S2 8.3(3) . .
C7 N1 C2 C3 89.9(3) . .
C8 N2 C13 Rb1 130.7(2) . 2_776
C8 N2 C13 C12 64.6(3) . 2_776
C9 O3 C10 C11 170.8(2) . .
C10 O3 C9 C8 -177.8(2) . .
C11 O4 C12 C13 172.4(2) . 2_776
C12 O4 C11 C10 173.1(2) . .
C13 N2 C8 C9 -177.4(2) . .
