 
data_1
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety       'B3 F12 Rb, C6 H14 N2'
_chemical_formula_sum
 'C6 H14 B3 F12 N2 Rb' 
_chemical_formula_weight          460.09

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'
 'B'  'B'   0.0013   0.0007
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 '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'
 'Rb'  'Rb'  -0.9393   2.9676
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       cubic
_space_group_IT_number            205
_space_group_name_H-M_alt         'P a -3'
_space_group_name_Hall            '-P 2ac 2ab 3'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 'z, x, y'
 '-z+1/2, -x, y+1/2'
 'z+1/2, -x+1/2, -y'
 '-z, x+1/2, -y+1/2'
 'y, z, x'
 'y+1/2, -z+1/2, -x'
 '-y, z+1/2, -x+1/2'
 '-y+1/2, -z, x+1/2'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 '-x-1/2, y-1/2, z'
 'x, -y-1/2, z-1/2'
 '-z, -x, -y'
 'z-1/2, x, -y-1/2'
 '-z-1/2, x-1/2, y'
 'z, -x-1/2, y-1/2'
 '-y, -z, -x'
 '-y-1/2, z-1/2, x'
 'y, -z-1/2, x-1/2'
 'y-1/2, z, -x-1/2'
 
_cell_length_a                    14.2492(2)
_cell_length_b                    14.2492(2)
_cell_length_c                    14.2492(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2893.15(12)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     986
_cell_measurement_theta_min       2.8340
_cell_measurement_theta_max       28.8560
 
_exptl_crystal_description        block
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     2.113          
_exptl_crystal_F_000              1792
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     3.555
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'XtaLAB Mini II'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             4295
_diffrn_reflns_av_unetI/netI      0.0621
_diffrn_reflns_av_R_equivalents   0.0738
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          2.476
_diffrn_reflns_theta_max          24.946
_diffrn_reflns_theta_full         24.946
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              854
_reflns_number_gt                 572
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0590P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     refU
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          854
_refine_ls_number_parameters      81
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0832
_refine_ls_R_factor_gt            0.0528
_refine_ls_wR_factor_ref          0.1275
_refine_ls_wR_factor_gt           0.1153
_refine_ls_goodness_of_fit_ref    1.082
_refine_ls_restrained_S_all       1.082
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Rb1 Rb 0.0000 0.5000 0.5000 0.0262(4) Uani 1 6 d S T P . .
Rb2 Rb 0.5000 0.5000 0.5000 0.0297(4) Uani 1 6 d S T P . .
F1 F 0.19304(17) 0.57627(18) 0.4714(2) 0.0505(8) Uani 1 1 d . . . . .
F2 F 0.19266(17) 0.42301(17) 0.51501(16) 0.0399(7) Uani 1 1 d . . . . .
F3 F 0.29818(17) 0.47615(19) 0.40764(17) 0.0475(8) Uani 1 1 d . . . . .
F5 F 0.31123(18) 0.51867(17) 0.55991(17) 0.0418(7) Uani 1 1 d . . . . .
B1 B 0.2491(3) 0.4993(3) 0.4872(4) 0.0304(16) Uani 1 1 d . . . . .
N2 N 0.2049(2) 0.7049(2) 0.7951(2) 0.0258(14) Uani 1 3 d S T P . .
C1 C 0.2313(3) 0.6532(3) 0.7086(3) 0.0396(12) Uani 1 1 d . . . . .
H1A H 0.1758 0.6264 0.6797 0.056(14) Uiso 1 1 calc R . . . .
H1B H 0.2740 0.6025 0.7240 0.080(18) Uiso 1 1 calc R . . . .
C2 C 0.2781(4) 0.7205(3) 0.6411(4) 0.0513(14) Uani 1 1 d . . . . .
H2A H 0.3330 0.6914 0.6134 0.11(2) Uiso 1 1 calc R . . . .
H2B H 0.2350 0.7372 0.5911 0.19(4) Uiso 1 1 calc R . . . .
N1 N 0.3057(2) 0.8057(2) 0.6943(2) 0.0261(13) Uani 1 3 d S T P . .
H1C H 0.3423 0.8423 0.6577 0.09(3) Uiso 1 3 d R . P . .
H2C H 0.166(5) 0.666(5) 0.834(5) 0.26(7) Uiso 1 3 d S . P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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 F2 2.964(2) 24_556 ?
Rb1 F2 2.964(2) 13_566 ?
Rb1 F2 2.964(2) 19_665 ?
Rb1 F2 2.964(2) 7_456 ?
Rb1 F2 2.964(2) 12_565 ?
Rb1 F2 2.964(2) . ?
Rb1 F1 2.985(2) . ?
Rb1 F1 2.986(2) 19_665 ?
Rb1 F1 2.986(2) 7_456 ?
Rb1 F1 2.986(2) 13_566 ?
Rb1 F1 2.986(2) 12_565 ?
Rb1 F1 2.986(2) 24_556 ?
Rb2 F5 2.835(3) 17_666 ?
Rb2 F5 2.835(3) . ?
Rb2 F5 2.835(3) 21_666 ?
Rb2 F5 2.835(3) 9 ?
Rb2 F5 2.835(3) 5 ?
Rb2 F5 2.835(3) 13_666 ?
Rb2 F3 3.181(3) 13_666 ?
Rb2 F3 3.181(3) 17_666 ?
Rb2 F3 3.181(3) 9 ?
Rb2 F3 3.181(3) 21_666 ?
Rb2 F3 3.181(3) 5 ?
Rb2 F3 3.181(3) . ?
F1 B1 1.374(5) . ?
F2 B1 1.409(5) . ?
F3 B1 1.372(5) . ?
F5 B1 1.391(5) . ?
N2 C1 1.485(5) 8_656 ?
N2 C1 1.485(4) 10_466 ?
N2 C1 1.485(4) . ?
N2 H2C 0.96(13) . ?
C1 C2 1.513(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.484(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N1 C2 1.484(5) 8_656 ?
N1 C2 1.484(5) 10_466 ?
N1 H1C 0.9037 . ?
 
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
F2 Rb1 F2 64.13(7) 24_556 13_566 ?
F2 Rb1 F2 64.13(7) 24_556 19_665 ?
F2 Rb1 F2 64.13(7) 13_566 19_665 ?
F2 Rb1 F2 115.87(7) 24_556 7_456 ?
F2 Rb1 F2 115.87(7) 13_566 7_456 ?
F2 Rb1 F2 180.0 19_665 7_456 ?
F2 Rb1 F2 180.0 24_556 12_565 ?
F2 Rb1 F2 115.87(7) 13_566 12_565 ?
F2 Rb1 F2 115.87(7) 19_665 12_565 ?
F2 Rb1 F2 64.13(7) 7_456 12_565 ?
F2 Rb1 F2 115.87(7) 24_556 . ?
F2 Rb1 F2 180.0 13_566 . ?
F2 Rb1 F2 115.87(7) 19_665 . ?
F2 Rb1 F2 64.13(7) 7_456 . ?
F2 Rb1 F2 64.13(7) 12_565 . ?
F2 Rb1 F1 100.86(8) 24_556 . ?
F2 Rb1 F1 135.14(8) 13_566 . ?
F2 Rb1 F1 71.27(6) 19_665 . ?
F2 Rb1 F1 108.73(6) 7_456 . ?
F2 Rb1 F1 79.14(8) 12_565 . ?
F2 Rb1 F1 44.86(8) . . ?
F2 Rb1 F1 108.73(6) 24_556 19_665 ?
F2 Rb1 F1 79.14(8) 13_566 19_665 ?
F2 Rb1 F1 44.86(8) 19_665 19_665 ?
F2 Rb1 F1 135.14(8) 7_456 19_665 ?
F2 Rb1 F1 71.27(6) 12_565 19_665 ?
F2 Rb1 F1 100.86(8) . 19_665 ?
F1 Rb1 F1 65.71(4) . 19_665 ?
F2 Rb1 F1 71.27(6) 24_556 7_456 ?
F2 Rb1 F1 100.86(8) 13_566 7_456 ?
F2 Rb1 F1 135.14(8) 19_665 7_456 ?
F2 Rb1 F1 44.86(8) 7_456 7_456 ?
F2 Rb1 F1 108.73(6) 12_565 7_456 ?
F2 Rb1 F1 79.14(8) . 7_456 ?
F1 Rb1 F1 114.29(4) . 7_456 ?
F1 Rb1 F1 180.0 19_665 7_456 ?
F2 Rb1 F1 79.14(8) 24_556 13_566 ?
F2 Rb1 F1 44.86(8) 13_566 13_566 ?
F2 Rb1 F1 108.73(6) 19_665 13_566 ?
F2 Rb1 F1 71.27(6) 7_456 13_566 ?
F2 Rb1 F1 100.86(8) 12_565 13_566 ?
F2 Rb1 F1 135.14(8) . 13_566 ?
F1 Rb1 F1 180.0 . 13_566 ?
F1 Rb1 F1 114.29(4) 19_665 13_566 ?
F1 Rb1 F1 65.71(4) 7_456 13_566 ?
F2 Rb1 F1 135.14(8) 24_556 12_565 ?
F2 Rb1 F1 71.27(6) 13_566 12_565 ?
F2 Rb1 F1 100.86(8) 19_665 12_565 ?
F2 Rb1 F1 79.14(8) 7_456 12_565 ?
F2 Rb1 F1 44.86(8) 12_565 12_565 ?
F2 Rb1 F1 108.73(6) . 12_565 ?
F1 Rb1 F1 114.29(4) . 12_565 ?
F1 Rb1 F1 65.71(4) 19_665 12_565 ?
F1 Rb1 F1 114.29(4) 7_456 12_565 ?
F1 Rb1 F1 65.71(4) 13_566 12_565 ?
F2 Rb1 F1 44.86(8) 24_556 24_556 ?
F2 Rb1 F1 108.73(6) 13_566 24_556 ?
F2 Rb1 F1 79.14(8) 19_665 24_556 ?
F2 Rb1 F1 100.86(8) 7_456 24_556 ?
F2 Rb1 F1 135.14(8) 12_565 24_556 ?
F2 Rb1 F1 71.27(6) . 24_556 ?
F1 Rb1 F1 65.71(4) . 24_556 ?
F1 Rb1 F1 114.29(4) 19_665 24_556 ?
F1 Rb1 F1 65.71(4) 7_456 24_556 ?
F1 Rb1 F1 114.29(4) 13_566 24_556 ?
F1 Rb1 F1 180.0 12_565 24_556 ?
F5 Rb2 F5 69.72(4) 17_666 . ?
F5 Rb2 F5 110.28(4) 17_666 21_666 ?
F5 Rb2 F5 69.72(4) . 21_666 ?
F5 Rb2 F5 69.72(4) 17_666 9 ?
F5 Rb2 F5 110.28(4) . 9 ?
F5 Rb2 F5 180.0 21_666 9 ?
F5 Rb2 F5 180.0 17_666 5 ?
F5 Rb2 F5 110.28(4) . 5 ?
F5 Rb2 F5 69.72(4) 21_666 5 ?
F5 Rb2 F5 110.28(4) 9 5 ?
F5 Rb2 F5 110.28(4) 17_666 13_666 ?
F5 Rb2 F5 180.00(10) . 13_666 ?
F5 Rb2 F5 110.28(4) 21_666 13_666 ?
F5 Rb2 F5 69.72(4) 9 13_666 ?
F5 Rb2 F5 69.72(4) 5 13_666 ?
F5 Rb2 F3 102.11(7) 17_666 13_666 ?
F5 Rb2 F3 136.33(7) . 13_666 ?
F5 Rb2 F3 74.00(6) 21_666 13_666 ?
F5 Rb2 F3 106.00(7) 9 13_666 ?
F5 Rb2 F3 77.89(7) 5 13_666 ?
F5 Rb2 F3 43.67(7) 13_666 13_666 ?
F5 Rb2 F3 43.67(7) 17_666 17_666 ?
F5 Rb2 F3 106.00(6) . 17_666 ?
F5 Rb2 F3 102.11(7) 21_666 17_666 ?
F5 Rb2 F3 77.89(7) 9 17_666 ?
F5 Rb2 F3 136.33(7) 5 17_666 ?
F5 Rb2 F3 74.00(6) 13_666 17_666 ?
F3 Rb2 F3 59.01(8) 13_666 17_666 ?
F5 Rb2 F3 106.00(6) 17_666 9 ?
F5 Rb2 F3 102.11(7) . 9 ?
F5 Rb2 F3 136.33(7) 21_666 9 ?
F5 Rb2 F3 43.67(7) 9 9 ?
F5 Rb2 F3 74.00(6) 5 9 ?
F5 Rb2 F3 77.89(7) 13_666 9 ?
F3 Rb2 F3 120.99(8) 13_666 9 ?
F3 Rb2 F3 120.99(8) 17_666 9 ?
F5 Rb2 F3 74.00(6) 17_666 21_666 ?
F5 Rb2 F3 77.89(7) . 21_666 ?
F5 Rb2 F3 43.67(7) 21_666 21_666 ?
F5 Rb2 F3 136.33(7) 9 21_666 ?
F5 Rb2 F3 106.00(6) 5 21_666 ?
F5 Rb2 F3 102.11(7) 13_666 21_666 ?
F3 Rb2 F3 59.01(8) 13_666 21_666 ?
F3 Rb2 F3 59.01(8) 17_666 21_666 ?
F3 Rb2 F3 180.0 9 21_666 ?
F5 Rb2 F3 136.33(7) 17_666 5 ?
F5 Rb2 F3 74.00(6) . 5 ?
F5 Rb2 F3 77.89(7) 21_666 5 ?
F5 Rb2 F3 102.11(7) 9 5 ?
F5 Rb2 F3 43.67(7) 5 5 ?
F5 Rb2 F3 106.00(6) 13_666 5 ?
F3 Rb2 F3 120.99(8) 13_666 5 ?
F3 Rb2 F3 180.0 17_666 5 ?
F3 Rb2 F3 59.01(8) 9 5 ?
F3 Rb2 F3 120.99(8) 21_666 5 ?
F5 Rb2 F3 77.89(7) 17_666 . ?
F5 Rb2 F3 43.67(7) . . ?
F5 Rb2 F3 106.00(7) 21_666 . ?
F5 Rb2 F3 74.00(6) 9 . ?
F5 Rb2 F3 102.11(7) 5 . ?
F5 Rb2 F3 136.33(7) 13_666 . ?
F3 Rb2 F3 180.0 13_666 . ?
F3 Rb2 F3 120.99(8) 17_666 . ?
F3 Rb2 F3 59.01(8) 9 . ?
F3 Rb2 F3 120.99(8) 21_666 . ?
F3 Rb2 F3 59.01(8) 5 . ?
B1 F1 Rb1 102.8(2) . . ?
B1 F2 Rb1 102.8(2) . . ?
B1 F3 Rb2 95.4(3) . . ?
B1 F5 Rb2 111.2(2) . . ?
F3 B1 F1 110.7(4) . . ?
F3 B1 F5 109.8(4) . . ?
F1 B1 F5 109.5(4) . . ?
F3 B1 F2 109.7(4) . . ?
F1 B1 F2 109.3(4) . . ?
F5 B1 F2 107.8(4) . . ?
F3 B1 Rb1 123.6(3) . . ?
F1 B1 Rb1 55.0(2) . . ?
F5 B1 Rb1 126.7(3) . . ?
F2 B1 Rb1 54.42(19) . . ?
F3 B1 Rb2 62.2(2) . . ?
F1 B1 Rb2 125.9(3) . . ?
F5 B1 Rb2 47.6(2) . . ?
F2 B1 Rb2 123.9(3) . . ?
Rb1 B1 Rb2 174.11(17) . . ?
C1 N2 C1 109.1(3) 8_656 10_466 ?
C1 N2 C1 109.1(3) 8_656 . ?
C1 N2 C1 109.1(3) 10_466 . ?
C1 N2 H2C 109.8(3) 8_656 . ?
C1 N2 H2C 109.8(3) 10_466 . ?
C1 N2 H2C 109.8(3) . . ?
N2 C1 C2 109.0(4) . . ?
N2 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N2 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 108.1(4) . . ?
N1 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N1 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C2 N1 C2 109.7(3) 8_656 10_466 ?
C2 N1 C2 109.7(3) 8_656 . ?
C2 N1 C2 109.7(3) 10_466 . ?
C2 N1 H1C 109.3 8_656 . ?
C2 N1 H1C 109.3 10_466 . ?
C2 N1 H1C 109.3 . . ?
 
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_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
Rb2 F3 B1 F1 120.6(3) . . . . ?
Rb2 F3 B1 F5 -0.4(3) . . . . ?
Rb2 F3 B1 F2 -118.7(3) . . . . ?
Rb2 F3 B1 Rb1 -178.4(2) . . . . ?
Rb1 F1 B1 F3 117.2(3) . . . . ?
Rb1 F1 B1 F5 -121.7(3) . . . . ?
Rb1 F1 B1 F2 -3.8(4) . . . . ?
Rb1 F1 B1 Rb2 -172.8(2) . . . . ?
Rb2 F5 B1 F3 0.4(4) . . . . ?
Rb2 F5 B1 F1 -121.3(3) . . . . ?
Rb2 F5 B1 F2 119.9(3) . . . . ?
Rb2 F5 B1 Rb1 178.42(16) . . . . ?
Rb1 F2 B1 F3 -117.7(3) . . . . ?
Rb1 F2 B1 F1 3.9(4) . . . . ?
Rb1 F2 B1 F5 122.8(3) . . . . ?
Rb1 F2 B1 Rb2 173.14(19) . . . . ?
C1 N2 C1 C2 -69.2(5) 8_656 . . . ?
C1 N2 C1 C2 49.9(5) 10_466 . . . ?
N2 C1 C2 N1 16.1(6) . . . . ?
C1 C2 N1 C2 50.7(5) . . . 8_656 ?
C1 C2 N1 C2 -69.8(5) . . . 10_466 ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
N2 H2C F3  0.96(13) 2.33(8) 3.038(5) 129(2) 12_565
N2 H2C F3  0.96(13) 2.33(8) 3.038(5) 129(2) 6_565
N2 H2C F3  0.96(13) 2.33(8) 3.038(5) 129(2) 2_565
N1 H1C F2  0.90 2.39 3.053(5) 130.5 23_576
N1 H1C F2  0.90 2.39 3.053(5) 130.5 17_666
N1 H1C F2  0.90 2.39 3.053(5) 130.5 15_665
C2 H2A F5  0.97 2.42 3.274(6) 146.2 17_666
C2 H2A F5  0.97 2.60 3.136(5) 115.4 .
C1 H1A F2  0.97 2.47 3.261(5) 139.1 12_565
C1 H1A F2  0.97 2.47 3.261(5) 139.1 12_565
C2 H2A F5  0.97 2.60 3.136(5) 115.4 .
C2 H2A F5  0.97 2.42 3.274(6) 146.2 17_666
N1 H1C F2  0.90 2.39 3.053(5) 130.5 15_665
N1 H1C F2  0.90 2.39 3.053(5) 130.5 17_666
N1 H1C F2  0.90 2.39 3.053(5) 130.5 23_576
N2 H2C F3  0.96(13) 2.33(8) 3.038(5) 129(2) 2_565
N2 H2C F3  0.96(13) 2.33(8) 3.038(5) 129(2) 6_565
N2 H2C F3  0.96(13) 2.33(8) 3.038(5) 129(2) 12_565
 
_refine_diff_density_max    0.377
_refine_diff_density_min   -0.858
_refine_diff_density_rms    0.095



