# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_0710_6_0m
_database_code_depnum_ccdc_archive 'CCDC 2005192'
loop_
_audit_author_name
_audit_author_address
'Lei Wang '
;University
China
;
_audit_update_record             
;
2020-06-04 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_audit_creation_date             2020-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'F6 N4 O12 Rb4 Sb2'
_chemical_formula_sum            'F6 N4 O12 Rb4 Sb2'
_chemical_formula_weight         947.42
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   11.0981(16)
_cell_length_b                   7.4251(10)
_cell_length_c                   11.5514(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.937(4)
_cell_angle_gamma                90.00
_cell_volume                     919.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5598
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      3.296
_exptl_absorpt_coefficient_mu    13.573
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16098
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.27
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                3283
_reflns_number_total             3778
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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)'
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      5.752
_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)+(0.0251P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0847
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Restrained distances
 F3-O9
 2.75 with sigma of 0.01
 F6-O8
 2.75 with sigma of 0.01
 O6-F6
 3 with sigma of 0.02
2. Rigid bond restraints
 N4, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O12A)=1-FVAR(1)
 Sof(O12)=FVAR(1)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sb2 Sb 0.7810(3) 0.4707(4) 0.8247(3) 0.0264(8) Uani 1 d . . . .
Sb1 Sb 0.6116(4) 0.7624(4) 0.2975(3) 0.0290(9) Uani 1 d . . . .
Rb3 Rb 1.0507(5) 0.4555(7) 0.6505(4) 0.0302(11) Uani 1 d . . . .
Rb4 Rb 1.0574(5) 0.4659(7) 1.1318(4) 0.0313(11) Uani 1 d . . . .
Rb1 Rb 0.3555(6) 0.7084(6) 0.5102(4) 0.0323(12) Uani 1 d . . . .
Rb2 Rb 0.6303(6) 1.1788(7) 0.0681(4) 0.0347(13) Uani 1 d . . . .
F6 F 0.674(3) 1.007(4) 0.292(2) 0.033(7) Uani 1 d . . D .
F2 F 0.818(3) 0.281(4) 0.944(3) 0.035(7) Uani 1 d . . . .
F3 F 0.957(3) 0.522(4) 0.870(3) 0.035(7) Uani 1 d . . D .
F1 F 0.825(3) 0.291(4) 0.717(2) 0.036(7) Uani 1 d . . . .
F5 F 0.510(3) 0.875(4) 0.388(3) 0.040(8) Uani 1 d . . . .
O9 O 0.846(4) 0.697(5) 0.666(3) 0.034(8) Uani 1 d . . D .
O4 O 0.832(4) 0.664(5) 1.008(3) 0.034(9) Uani 1 d . . . .
O5 O 0.654(4) 0.580(5) 1.030(4) 0.040(9) Uani 1 d . . . .
O7 O 0.676(4) 0.610(5) 0.544(4) 0.041(10) Uani 1 d . . . .
O1 O 1.126(5) -0.174(6) 0.571(4) 0.045(11) Uani 1 d . . . .
O8 O 0.776(4) 0.841(5) 0.503(3) 0.038(10) Uani 1 d . . D .
O2 O 1.142(5) -0.164(6) 0.762(4) 0.046(10) Uani 1 d . . . .
F4 F 0.478(4) 0.824(5) 0.158(3) 0.046(9) Uani 1 d . . . .
N2 N 0.742(5) 0.683(6) 1.055(4) 0.034(9) Uani 1 d . . . .
N4 N 0.417(6) 0.434(8) 0.233(5) 0.049(12) Uani 1 d . . . U
N1 N 1.117(6) -0.087(7) 0.659(5) 0.045(11) Uani 1 d . . . U
O3 O 1.078(5) 0.069(6) 0.648(5) 0.064(14) Uani 1 d . . . .
O10 O 0.439(6) 0.530(8) 0.317(5) 0.079(14) Uani 1 d . . . .
O11 O 0.320(7) 0.388(9) 0.175(7) 0.096(18) Uani 1 d . . . .
N3 N 0.766(5) 0.713(6) 0.573(4) 0.034(9) Uani 1 d . . . .
O6 O 0.746(4) 0.814(5) 1.120(4) 0.041(10) Uani 1 d . . D .
O12 O 0.520(12) 0.362(14) 0.239(10) 0.071(19) Uiso 0.55(10) d . 1 . .
O12A O 0.477(13) 0.429(17) 0.156(12) 0.07(2) Uiso 0.45(10) d . 2 . .


_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
Sb2 Rb3 4.016(6) . ?
Sb2 Rb4 4.130(7) 2_747 ?
Sb2 Rb4 4.065(6) 2_757 ?
Sb2 Rb4 4.048(6) . ?
Sb2 Rb1 4.246(6) 2_646 ?
Sb2 Rb2 4.222(6) 1_546 ?
Sb2 F2 1.94(3) . ?
Sb2 F3 1.93(3) . ?
Sb2 F1 1.97(3) . ?
Sb2 O4 2.50(4) . ?
Sb1 Rb3 3.911(6) 2_756 ?
Sb1 Rb1 4.228(7) . ?
Sb1 Rb1 3.952(6) 2_656 ?
Sb1 Rb2 4.112(6) . ?
Sb1 F6 1.95(3) . ?
Sb1 F5 1.92(3) . ?
Sb1 F4 1.94(3) . ?
Rb3 F6 2.98(3) 2_746 ?
Rb3 F3 3.02(3) . ?
Rb3 F1 3.06(3) . ?
Rb3 O9 2.94(4) . ?
Rb3 O1 2.95(4) 2_756 ?
Rb3 O1 3.08(5) 1_565 ?
Rb3 O8 3.06(4) 2_746 ?
Rb3 O2 3.16(5) 1_565 ?
Rb3 N1 3.47(5) 1_565 ?
Rb3 O3 2.88(4) . ?
Rb3 O3 3.48(6) 2_756 ?
Rb3 O6 3.19(4) 2_747 ?
Rb4 F2 3.27(3) . ?
Rb4 F2 2.96(3) 2_757 ?
Rb4 F3 2.97(3) . ?
Rb4 F3 3.30(3) 2_747 ?
Rb4 F1 3.07(3) 2_757 ?
Rb4 O9 3.05(4) 2_747 ?
Rb4 O4 2.93(4) . ?
Rb4 O4 3.19(4) 2_747 ?
Rb4 O2 2.96(5) 2_757 ?
Rb4 N1 3.49(6) 2_757 ?
Rb4 O3 3.36(6) 2_757 ?
Rb4 O11 2.89(7) 1_656 ?
Rb1 Sb1 3.952(6) 2_646 ?
Rb1 F6 2.82(3) 2_646 ?
Rb1 F1 2.93(3) 2_656 ?
Rb1 F5 2.78(3) . ?
Rb1 F5 2.97(3) 2_646 ?
Rb1 O7 3.05(4) 2_656 ?
Rb1 O7 3.55(5) . ?
Rb1 O1 2.94(5) 1_465 ?
Rb1 O8 3.07(4) 2_646 ?
Rb1 O10 2.94(5) . ?
Rb1 O10 3.54(7) 2_656 ?
Rb1 O12 3.09(12) 2_656 ?
Rb2 F6 2.81(3) . ?
Rb2 F2 2.92(3) 1_564 ?
Rb2 O5 3.16(5) 2_656 ?
Rb2 O5 3.03(4) 1_564 ?
Rb2 O2 3.01(5) 2_766 ?
Rb2 F4 2.79(3) 2_655 ?
Rb2 F4 3.43(4) . ?
Rb2 O6 2.99(4) 1_554 ?
Rb2 O12 2.92(11) 1_565 ?
Rb2 O12A 3.16(13) 2_655 ?
Rb2 O12A 2.88(13) 1_565 ?
F6 Rb3 2.98(3) 2_756 ?
F6 Rb1 2.82(3) 2_656 ?
F2 Rb4 2.96(3) 2_747 ?
F2 Rb2 2.92(3) 1_546 ?
F3 Rb4 3.30(3) 2_757 ?
F1 Rb4 3.07(3) 2_747 ?
F1 Rb1 2.93(3) 2_646 ?
F5 Rb1 2.97(3) 2_656 ?
O9 Rb4 3.05(4) 2_757 ?
O9 N3 1.21(5) . ?
O4 Rb4 3.19(4) 2_757 ?
O4 N2 1.26(6) . ?
O5 Rb2 3.16(4) 2_646 ?
O5 Rb2 3.03(4) 1_546 ?
O5 N2 1.22(6) . ?
O7 Rb1 3.05(4) 2_646 ?
O7 N3 1.24(6) . ?
O1 Rb3 3.08(5) 1_545 ?
O1 Rb3 2.95(4) 2_746 ?
O1 Rb1 2.94(5) 1_645 ?
O1 N1 1.23(7) . ?
O8 Rb3 3.06(4) 2_756 ?
O8 Rb1 3.07(4) 2_656 ?
O8 N3 1.27(5) . ?
O2 Rb3 3.16(5) 1_545 ?
O2 Rb4 2.96(5) 2_747 ?
O2 Rb2 3.01(5) 2_736 ?
O2 N1 1.29(7) . ?
F4 Rb2 2.79(3) 2_645 ?
N2 O6 1.22(6) . ?
N4 O10 1.18(7) . ?
N4 O11 1.17(8) . ?
N4 O12 1.24(12) . ?
N4 O12A 1.24(13) . ?
N1 Rb3 3.59(6) 2_746 ?
N1 Rb3 3.47(5) 1_545 ?
N1 Rb4 3.49(6) 2_747 ?
N1 O3 1.23(7) . ?
O3 Rb3 3.48(6) 2_746 ?
O3 Rb4 3.36(6) 2_747 ?
O10 Rb1 3.54(7) 2_646 ?
O11 Rb4 2.89(7) 1_454 ?
O6 Rb3 3.19(4) 2_757 ?
O6 Rb2 2.99(4) 1_556 ?
O12 Rb1 3.09(12) 2_646 ?
O12 Rb2 2.92(11) 1_545 ?
O12A Rb2 2.88(13) 1_545 ?
O12A Rb2 3.16(13) 2_645 ?

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
Rb3 Sb2 Rb4 86.82(12) . . ?
Rb3 Sb2 Rb4 74.06(12) . 2_757 ?
Rb3 Sb2 Rb4 71.28(12) . 2_747 ?
Rb3 Sb2 Rb1 70.59(12) . 2_646 ?
Rb3 Sb2 Rb2 142.53(14) . 1_546 ?
Rb4 Sb2 Rb4 71.88(10) . 2_757 ?
Rb4 Sb2 Rb4 71.21(10) . 2_747 ?
Rb4 Sb2 Rb4 129.94(16) 2_757 2_747 ?
Rb4 Sb2 Rb1 74.72(11) 2_747 2_646 ?
Rb4 Sb2 Rb1 124.76(12) 2_757 2_646 ?
Rb4 Sb2 Rb1 143.72(14) . 2_646 ?
Rb4 Sb2 Rb2 128.30(13) 2_757 1_546 ?
Rb4 Sb2 Rb2 71.77(12) 2_747 1_546 ?
Rb4 Sb2 Rb2 75.67(12) . 1_546 ?
Rb2 Sb2 Rb1 105.17(13) 1_546 2_646 ?
F2 Sb2 Rb3 106.5(10) . . ?
F2 Sb2 Rb4 41.1(9) . 2_747 ?
F2 Sb2 Rb4 124.3(10) . 2_757 ?
F2 Sb2 Rb4 52.9(10) . . ?
F2 Sb2 Rb1 105.9(9) . 2_646 ?
F2 Sb2 Rb2 37.1(10) . 1_546 ?
F2 Sb2 F1 84.9(13) . . ?
F2 Sb2 O4 81.6(13) . . ?
F3 Sb2 Rb3 46.2(9) . . ?
F3 Sb2 Rb4 76.6(9) . 2_747 ?
F3 Sb2 Rb4 53.3(9) . 2_757 ?
F3 Sb2 Rb4 43.6(9) . . ?
F3 Sb2 Rb1 116.0(9) . 2_646 ?
F3 Sb2 Rb2 117.8(9) . 1_546 ?
F3 Sb2 F2 86.2(13) . . ?
F3 Sb2 F1 84.8(14) . . ?
F3 Sb2 O4 70.2(13) . . ?
F1 Sb2 Rb3 47.7(10) . . ?
F1 Sb2 Rb4 44.8(9) . 2_747 ?
F1 Sb2 Rb4 121.2(10) . 2_757 ?
F1 Sb2 Rb4 107.0(9) . . ?
F1 Sb2 Rb1 37.1(9) . 2_646 ?
F1 Sb2 Rb2 106.1(9) . 1_546 ?
F1 Sb2 O4 152.2(13) . . ?
O4 Sb2 Rb3 113.9(9) . . ?
O4 Sb2 Rb4 51.7(9) . 2_757 ?
O4 Sb2 Rb4 114.8(9) . 2_747 ?
O4 Sb2 Rb4 46.1(9) . . ?
O4 Sb2 Rb1 170.1(9) . 2_646 ?
O4 Sb2 Rb2 76.8(9) . 1_546 ?
Rb3 Sb1 Rb1 134.94(14) 2_756 . ?
Rb3 Sb1 Rb1 70.16(13) 2_756 2_656 ?
Rb3 Sb1 Rb2 67.54(13) 2_756 . ?
Rb1 Sb1 Rb1 74.41(11) 2_656 . ?
Rb1 Sb1 Rb2 73.72(12) 2_656 . ?
Rb2 Sb1 Rb1 126.80(14) . . ?
F6 Sb1 Rb3 47.9(10) . 2_756 ?
F6 Sb1 Rb1 41.9(9) . 2_656 ?
F6 Sb1 Rb1 113.9(9) . . ?
F6 Sb1 Rb2 37.1(8) . . ?
F5 Sb1 Rb3 115.5(10) . 2_756 ?
F5 Sb1 Rb1 31.4(10) . . ?
F5 Sb1 Rb1 46.3(10) . 2_656 ?
F5 Sb1 Rb2 99.1(10) . . ?
F5 Sb1 F6 82.8(14) . . ?
F5 Sb1 F4 85.6(15) . . ?
F4 Sb1 Rb3 122.4(12) . 2_756 ?
F4 Sb1 Rb1 91.4(12) . . ?
F4 Sb1 Rb1 102.2(10) . 2_656 ?
F4 Sb1 Rb2 56.0(12) . . ?
F4 Sb1 F6 87.4(14) . . ?
F6 Rb3 F3 110.3(8) 2_746 . ?
F6 Rb3 F1 148.7(8) 2_746 . ?
F6 Rb3 O1 67.1(10) 2_746 1_565 ?
F6 Rb3 O8 53.3(8) 2_746 2_746 ?
F6 Rb3 O2 65.8(10) 2_746 1_565 ?
F6 Rb3 N1 70.8(11) 2_746 1_565 ?
F6 Rb3 O3 109.0(11) 2_746 2_756 ?
F6 Rb3 O6 52.5(9) 2_746 2_747 ?
F3 Rb3 F1 51.1(8) . . ?
F3 Rb3 O1 106.4(9) . 1_565 ?
F3 Rb3 O8 159.7(9) . 2_746 ?
F3 Rb3 O2 69.9(10) . 1_565 ?
F3 Rb3 N1 86.2(12) . 1_565 ?
F3 Rb3 O3 130.6(11) . 2_756 ?
F3 Rb3 O6 71.2(10) . 2_747 ?
F1 Rb3 O1 137.2(10) . 1_565 ?
F1 Rb3 O2 117.0(10) . 1_565 ?
F1 Rb3 N1 124.4(12) . 1_565 ?
F1 Rb3 O3 101.1(11) . 2_756 ?
F1 Rb3 O6 96.2(9) . 2_747 ?
O9 Rb3 F6 132.3(9) . 2_746 ?
O9 Rb3 F3 53.8(8) . . ?
O9 Rb3 F1 62.0(9) . . ?
O9 Rb3 O1 84.3(11) . 2_756 ?
O9 Rb3 O1 75.4(11) . 1_565 ?
O9 Rb3 O8 144.9(10) . 2_746 ?
O9 Rb3 O2 66.6(12) . 1_565 ?
O9 Rb3 N1 64.1(13) . 1_565 ?
O9 Rb3 O3 77.7(11) . 2_756 ?
O9 Rb3 O6 122.9(10) . 2_747 ?
O1 Rb3 F6 130.4(10) 2_756 2_746 ?
O1 Rb3 F3 119.1(11) 2_756 . ?
O1 Rb3 F1 71.6(10) 2_756 . ?
O1 Rb3 O1 101.7(9) 2_756 1_565 ?
O1 Rb3 O8 77.5(12) 2_756 2_746 ?
O1 Rb3 O2 40.5(11) 1_565 1_565 ?
O1 Rb3 O2 135.7(12) 2_756 1_565 ?
O1 Rb3 N1 20.5(12) 1_565 1_565 ?
O1 Rb3 N1 115.5(12) 2_756 1_565 ?
O1 Rb3 O3 37.8(11) 2_756 2_756 ?
O1 Rb3 O3 64.0(11) 1_565 2_756 ?
O1 Rb3 O6 141.5(12) 2_756 2_747 ?
O1 Rb3 O6 110.8(11) 1_565 2_747 ?
O8 Rb3 F1 135.7(9) 2_746 . ?
O8 Rb3 O1 79.3(11) 2_746 1_565 ?
O8 Rb3 O2 107.4(11) 2_746 1_565 ?
O8 Rb3 N1 97.2(12) 2_746 1_565 ?
O8 Rb3 O3 69.5(12) 2_746 2_756 ?
O8 Rb3 O6 88.6(11) 2_746 2_747 ?
O2 Rb3 N1 21.7(12) 1_565 1_565 ?
O2 Rb3 O3 101.1(11) 1_565 2_756 ?
O2 Rb3 O6 82.7(11) 1_565 2_747 ?
N1 Rb3 O3 79.6(12) 1_565 2_756 ?
O3 Rb3 F6 91.4(13) . 2_746 ?
O3 Rb3 F3 103.3(13) . . ?
O3 Rb3 F1 72.6(13) . . ?
O3 Rb3 O9 133.8(14) . . ?
O3 Rb3 O1 147.9(15) . 1_565 ?
O3 Rb3 O1 73.5(15) . 2_756 ?
O3 Rb3 O8 68.7(14) . 2_746 ?
O3 Rb3 O2 150.3(14) . 1_565 ?
O3 Rb3 N1 162.0(15) . 1_565 ?
O3 Rb3 O3 104.5(12) . 2_756 ?
O3 Rb3 O6 68.0(14) . 2_747 ?
O6 Rb3 N1 101.6(12) 2_747 1_565 ?
O6 Rb3 O3 158.0(13) 2_747 2_756 ?
F2 Rb4 F2 119.8(6) 2_757 . ?
F2 Rb4 F3 144.4(9) 2_757 2_747 ?
F2 Rb4 F3 62.9(8) . 2_747 ?
F2 Rb4 F3 70.6(8) 2_757 . ?
F2 Rb4 F1 51.9(8) 2_757 2_757 ?
F2 Rb4 O9 130.2(10) 2_757 2_747 ?
F2 Rb4 O4 97.8(9) 2_757 2_747 ?
F2 Rb4 O2 146.7(11) 2_757 2_757 ?
F2 Rb4 N1 132.7(10) 2_757 2_757 ?
F2 Rb4 N1 85.0(11) . 2_757 ?
F2 Rb4 O3 98.9(11) . 2_757 ?
F2 Rb4 O3 112.1(9) 2_757 2_757 ?
F3 Rb4 F2 49.9(8) . . ?
F3 Rb4 F3 97.4(7) . 2_747 ?
F3 Rb4 F1 117.4(8) . 2_757 ?
F3 Rb4 O9 146.8(9) . 2_747 ?
F3 Rb4 O4 71.0(9) . 2_747 ?
F3 Rb4 N1 81.9(10) 2_747 2_757 ?
F3 Rb4 N1 126.3(12) . 2_757 ?
F3 Rb4 O3 127.9(12) . 2_757 ?
F3 Rb4 O3 101.8(9) 2_747 2_757 ?
F1 Rb4 F2 149.7(8) 2_757 . ?
F1 Rb4 F3 143.5(8) 2_757 2_747 ?
F1 Rb4 O4 132.8(10) 2_757 2_747 ?
F1 Rb4 N1 85.7(10) 2_757 2_757 ?
F1 Rb4 O3 66.3(10) 2_757 2_757 ?
O9 Rb4 F2 107.3(9) 2_747 . ?
O9 Rb4 F3 50.1(7) 2_747 2_747 ?
O9 Rb4 F1 93.8(9) 2_747 2_757 ?
O9 Rb4 O4 79.7(9) 2_747 2_747 ?
O9 Rb4 N1 62.9(12) 2_747 2_757 ?
O9 Rb4 O3 73.1(11) 2_747 2_757 ?
O4 Rb4 F2 56.2(9) . . ?
O4 Rb4 F2 73.7(9) 2_747 . ?
O4 Rb4 F2 82.2(10) . 2_757 ?
O4 Rb4 F3 47.0(9) 2_747 2_747 ?
O4 Rb4 F3 117.5(10) . 2_747 ?
O4 Rb4 F3 52.1(10) . . ?
O4 Rb4 F1 93.9(10) . 2_757 ?
O4 Rb4 O9 142.0(11) . 2_747 ?
O4 Rb4 O4 119.8(6) . 2_747 ?
O4 Rb4 O2 74.3(12) . 2_757 ?
O4 Rb4 N1 128.9(11) 2_747 2_757 ?
O4 Rb4 N1 80.6(12) . 2_757 ?
O4 Rb4 O3 76.2(12) . 2_757 ?
O4 Rb4 O3 148.2(10) 2_747 2_757 ?
O2 Rb4 F2 64.7(10) 2_757 . ?
O2 Rb4 F3 68.7(11) 2_757 2_747 ?
O2 Rb4 F3 110.2(11) 2_757 . ?
O2 Rb4 F1 105.9(10) 2_757 2_757 ?
O2 Rb4 O9 67.8(12) 2_757 2_747 ?
O2 Rb4 O4 114.1(11) 2_757 2_747 ?
O2 Rb4 N1 21.0(12) 2_757 2_757 ?
O2 Rb4 O3 39.7(12) 2_757 2_757 ?
O3 Rb4 N1 20.6(11) 2_757 2_757 ?
O11 Rb4 F2 71.4(16) 1_656 2_757 ?
O11 Rb4 F2 129.9(14) 1_656 . ?
O11 Rb4 F3 81.2(14) 1_656 2_747 ?
O11 Rb4 F3 107.5(17) 1_656 . ?
O11 Rb4 F1 78.2(14) 1_656 2_757 ?
O11 Rb4 O9 66.2(17) 1_656 2_747 ?
O11 Rb4 O4 56.2(15) 1_656 2_747 ?
O11 Rb4 O4 151.7(17) 1_656 . ?
O11 Rb4 O2 134.0(18) 1_656 2_757 ?
O11 Rb4 N1 125.1(18) 1_656 2_757 ?
O11 Rb4 O3 123.0(18) 1_656 2_757 ?
F6 Rb1 Sb1 27.5(6) 2_646 2_646 ?
F6 Rb1 F1 130.0(9) 2_646 2_656 ?
F6 Rb1 F5 52.3(9) 2_646 2_646 ?
F6 Rb1 O7 130.9(10) 2_646 2_656 ?
F6 Rb1 O7 97.1(10) 2_646 . ?
F6 Rb1 O1 71.1(11) 2_646 1_465 ?
F6 Rb1 O8 54.4(8) 2_646 2_646 ?
F6 Rb1 O10 120.1(13) 2_646 . ?
F6 Rb1 O10 95.4(10) 2_646 2_656 ?
F6 Rb1 O12 64(2) 2_646 2_656 ?
F1 Rb1 Sb1 128.5(6) 2_656 2_646 ?
F1 Rb1 F5 133.3(9) 2_656 2_646 ?
F1 Rb1 O7 125.2(9) 2_656 . ?
F1 Rb1 O7 66.1(10) 2_656 2_656 ?
F1 Rb1 O1 73.6(11) 2_656 1_465 ?
F1 Rb1 O8 86.2(9) 2_656 2_646 ?
F1 Rb1 O10 71.9(14) 2_656 . ?
F1 Rb1 O10 123.8(10) 2_656 2_656 ?
F1 Rb1 O12 143(2) 2_656 2_656 ?
F5 Rb1 Sb1 27.8(7) 2_646 2_646 ?
F5 Rb1 Sb1 132.8(8) . 2_646 ?
F5 Rb1 F6 149.7(10) . 2_646 ?
F5 Rb1 F1 79.7(10) . 2_656 ?
F5 Rb1 F5 105.0(6) . 2_646 ?
F5 Rb1 O7 53.1(10) 2_646 . ?
F5 Rb1 O7 54.2(10) . . ?
F5 Rb1 O7 156.2(11) 2_646 2_656 ?
F5 Rb1 O7 60.8(11) . 2_656 ?
F5 Rb1 O1 132.5(12) . 1_465 ?
F5 Rb1 O8 57.6(11) 2_646 2_646 ?
F5 Rb1 O8 135.7(10) . 2_646 ?
F5 Rb1 O10 65.9(11) . 2_656 ?
F5 Rb1 O10 98.9(11) 2_646 2_656 ?
F5 Rb1 O10 57.2(13) . . ?
F5 Rb1 O12 83(2) 2_646 2_656 ?
F5 Rb1 O12 97(2) . 2_656 ?
O7 Rb1 Sb1 157.6(8) 2_656 2_646 ?
O7 Rb1 Sb1 79.7(6) . 2_646 ?
O7 Rb1 O7 106.3(11) 2_656 . ?
O7 Rb1 O8 146.0(12) 2_656 2_646 ?
O7 Rb1 O10 58.6(12) 2_656 2_656 ?
O7 Rb1 O12 80(2) 2_656 2_656 ?
O1 Rb1 Sb1 94.3(9) 1_465 2_646 ?
O1 Rb1 F5 121.9(11) 1_465 2_646 ?
O1 Rb1 O7 72.5(12) 1_465 2_656 ?
O1 Rb1 O7 159.7(11) 1_465 . ?
O1 Rb1 O8 81.2(12) 1_465 2_646 ?
O1 Rb1 O10 97.9(13) 1_465 2_656 ?
O1 Rb1 O12 83(2) 1_465 2_656 ?
O8 Rb1 Sb1 42.3(7) 2_646 2_646 ?
O8 Rb1 O7 105.8(10) 2_646 . ?
O8 Rb1 O10 148.7(11) 2_646 2_656 ?
O8 Rb1 O12 118(2) 2_646 2_656 ?
O10 Rb1 Sb1 92.8(12) . 2_646 ?
O10 Rb1 Sb1 107.2(8) 2_656 2_646 ?
O10 Rb1 F5 72.6(14) . 2_646 ?
O10 Rb1 O7 59.3(14) . . ?
O10 Rb1 O7 66.1(11) 2_656 . ?
O10 Rb1 O7 109.0(14) . 2_656 ?
O10 Rb1 O1 140.8(15) . 1_465 ?
O10 Rb1 O8 78.5(13) . 2_646 ?
O10 Rb1 O10 116.6(8) . 2_656 ?
O10 Rb1 O12 136(3) . 2_656 ?
O12 Rb1 Sb1 80.2(19) 2_656 2_646 ?
O12 Rb1 O7 77(2) 2_656 . ?
O12 Rb1 O10 32(2) 2_656 2_656 ?
F6 Rb2 Sb1 24.7(6) . . ?
F6 Rb2 F2 126.4(9) . 1_564 ?
F6 Rb2 O5 125.3(10) . 1_564 ?
F6 Rb2 O5 98.3(10) . 2_656 ?
F6 Rb2 O2 70.0(10) . 2_766 ?
F6 Rb2 F4 49.8(8) . . ?
F6 Rb2 O6 56.1(10) . 1_554 ?
F6 Rb2 O12 66(2) . 1_565 ?
F6 Rb2 O12A 115(2) . 2_655 ?
F6 Rb2 O12A 87(3) . 1_565 ?
F2 Rb2 Sb1 132.2(6) 1_564 . ?
F2 Rb2 O5 64.8(10) 1_564 1_564 ?
F2 Rb2 O5 131.2(10) 1_564 2_656 ?
F2 Rb2 O2 68.6(11) 1_564 2_766 ?
F2 Rb2 F4 144.7(9) 1_564 . ?
F2 Rb2 O6 90.5(11) 1_564 1_554 ?
F2 Rb2 O12 134(2) 1_564 1_565 ?
F2 Rb2 O12A 85(3) 1_564 2_655 ?
O5 Rb2 Sb1 148.5(8) 1_564 . ?
O5 Rb2 Sb1 81.0(8) 2_656 . ?
O5 Rb2 O5 107.1(10) 1_564 2_656 ?
O5 Rb2 F4 53.5(9) 2_656 . ?
O5 Rb2 F4 150.1(11) 1_564 . ?
O5 Rb2 O12A 119(2) 1_564 2_655 ?
O5 Rb2 O12A 56(3) 2_656 2_655 ?
O2 Rb2 Sb1 92.5(8) 2_766 . ?
O2 Rb2 O5 67.8(12) 2_766 1_564 ?
O2 Rb2 O5 156.8(12) 2_766 2_656 ?
O2 Rb2 F4 119.7(10) 2_766 . ?
O2 Rb2 O12A 147(3) 2_766 2_655 ?
F4 Rb2 Sb1 28.0(6) . . ?
F4 Rb2 Sb1 144.1(7) 2_655 . ?
F4 Rb2 F6 164.8(11) 2_655 . ?
F4 Rb2 F2 68.5(10) 2_655 1_564 ?
F4 Rb2 O5 61.3(11) 2_655 1_564 ?
F4 Rb2 O5 66.6(11) 2_655 2_656 ?
F4 Rb2 O2 123.3(11) 2_655 2_766 ?
F4 Rb2 F4 116.8(7) 2_655 . ?
F4 Rb2 O6 126.6(11) 2_655 1_554 ?
F4 Rb2 O12 107(2) 2_655 1_565 ?
F4 Rb2 O12A 86(3) 2_655 1_565 ?
F4 Rb2 O12A 59(2) 2_655 2_655 ?
O6 Rb2 Sb1 44.0(8) 1_554 . ?
O6 Rb2 O5 101.4(11) 1_554 2_656 ?
O6 Rb2 O5 150.4(12) 1_554 1_564 ?
O6 Rb2 O2 88.7(12) 1_554 2_766 ?
O6 Rb2 F4 57.4(11) 1_554 . ?
O6 Rb2 O12A 72(2) 1_554 2_655 ?
O12 Rb2 Sb1 79(2) 1_565 . ?
O12 Rb2 O5 73(2) 1_565 1_564 ?
O12 Rb2 O5 78(2) 1_565 2_656 ?
O12 Rb2 O2 79(3) 1_565 2_766 ?
O12 Rb2 F4 80(2) 1_565 . ?
O12 Rb2 O6 121(2) 1_565 1_554 ?
O12 Rb2 O12A 134(4) 1_565 2_655 ?
O12A Rb2 Sb1 91(2) 2_655 . ?
O12A Rb2 Sb1 97(3) 1_565 . ?
O12A Rb2 F2 125(3) 1_565 1_564 ?
O12A Rb2 O5 69(3) 1_565 2_656 ?
O12A Rb2 O5 60(3) 1_565 1_564 ?
O12A Rb2 O2 89(3) 1_565 2_766 ?
O12A Rb2 F4 90(3) 1_565 . ?
O12A Rb2 F4 72(2) 2_655 . ?
O12A Rb2 O6 141(3) 1_565 1_554 ?
O12A Rb2 O12 21(3) 1_565 1_565 ?
O12A Rb2 O12A 122.5(18) 1_565 2_655 ?
Sb1 F6 Rb3 103.1(12) . 2_756 ?
Sb1 F6 Rb1 110.6(12) . 2_656 ?
Sb1 F6 Rb2 118.2(12) . . ?
Rb1 F6 Rb3 102.4(9) 2_656 2_756 ?
Rb2 F6 Rb3 100.8(10) . 2_756 ?
Rb2 F6 Rb1 118.4(10) . 2_656 ?
Sb2 F2 Rb4 98.8(12) . . ?
Sb2 F2 Rb4 113.3(12) . 2_747 ?
Sb2 F2 Rb2 119.2(14) . 1_546 ?
Rb4 F2 Rb4 99.7(9) 2_747 . ?
Rb2 F2 Rb4 110.1(9) 1_546 . ?
Rb2 F2 Rb4 112.8(10) 1_546 2_747 ?
Sb2 F3 Rb3 106.3(12) . . ?
Sb2 F3 Rb4 109.8(13) . . ?
Sb2 F3 Rb4 98.7(12) . 2_757 ?
Rb3 F3 Rb4 100.6(9) . 2_757 ?
Rb4 F3 Rb3 135.5(12) . . ?
Rb4 F3 Rb4 98.8(8) . 2_757 ?
Sb2 F1 Rb3 103.9(12) . . ?
Sb2 F1 Rb4 108.3(11) . 2_747 ?
Sb2 F1 Rb1 119.0(14) . 2_646 ?
Rb3 F1 Rb4 101.6(10) . 2_747 ?
Rb1 F1 Rb3 105.8(9) 2_646 . ?
Rb1 F1 Rb4 116.0(10) 2_646 2_747 ?
Sb1 F5 Rb1 106.0(14) . 2_656 ?
Sb1 F5 Rb1 127.6(15) . . ?
Rb1 F5 Rb1 118.9(11) . 2_656 ?
Rb3 O9 Rb4 108.8(12) . 2_757 ?
N3 O9 Rb3 114(3) . . ?
N3 O9 Rb4 130(3) . 2_757 ?
Sb2 O4 Rb4 96.0(12) . . ?
Sb2 O4 Rb4 90.3(11) . 2_757 ?
Rb4 O4 Rb4 102.0(12) . 2_757 ?
N2 O4 Sb2 113(3) . . ?
N2 O4 Rb4 126(3) . 2_757 ?
N2 O4 Rb4 121(3) . . ?
Rb2 O5 Rb2 99.5(12) 1_546 2_646 ?
N2 O5 Rb2 127(3) . 2_646 ?
N2 O5 Rb2 133(3) . 1_546 ?
Rb1 O7 Rb1 96.9(11) 2_646 . ?
N3 O7 Rb1 128(3) . . ?
N3 O7 Rb1 135(4) . 2_646 ?
Rb3 O1 Rb3 112.2(15) 2_746 1_545 ?
Rb1 O1 Rb3 97.2(12) 1_645 1_545 ?
Rb1 O1 Rb3 108.2(13) 1_645 2_746 ?
N1 O1 Rb3 111(4) . 2_746 ?
N1 O1 Rb3 98(3) . 1_545 ?
N1 O1 Rb1 128(4) . 1_645 ?
Rb3 O8 Rb1 94.9(9) 2_756 2_656 ?
N3 O8 Rb3 138(4) . 2_756 ?
N3 O8 Rb1 126(3) . 2_656 ?
Rb4 O2 Rb3 105.2(15) 2_747 1_545 ?
Rb4 O2 Rb2 116.5(14) 2_747 2_736 ?
Rb2 O2 Rb3 92.7(12) 2_736 1_545 ?
N1 O2 Rb3 93(3) . 1_545 ?
N1 O2 Rb4 103(4) . 2_747 ?
N1 O2 Rb2 136(4) . 2_736 ?
Sb1 F4 Rb2 96.0(14) . . ?
Sb1 F4 Rb2 137.7(16) . 2_645 ?
Rb2 F4 Rb2 98.2(11) 2_645 . ?
O5 N2 O4 120(5) . . ?
O5 N2 O6 123(5) . . ?
O6 N2 O4 117(5) . . ?
O10 N4 O12 103(8) . . ?
O10 N4 O12A 125(9) . . ?
O11 N4 O10 128(7) . . ?
O11 N4 O12 127(8) . . ?
O11 N4 O12A 99(8) . . ?
O12A N4 O12 52(7) . . ?
Rb3 N1 Rb3 90.4(12) 1_545 2_746 ?
Rb3 N1 Rb4 88.6(13) 1_545 2_747 ?
Rb4 N1 Rb3 116.2(17) 2_747 2_746 ?
O1 N1 Rb3 50(3) . 2_746 ?
O1 N1 Rb3 61(3) . 1_545 ?
O1 N1 Rb4 144(4) . 2_747 ?
O1 N1 O2 119(5) . . ?
O1 N1 O3 121(6) . . ?
O2 N1 Rb3 65(3) . 1_545 ?
O2 N1 Rb3 153(4) . 2_746 ?
O2 N1 Rb4 56(3) . 2_747 ?
O3 N1 Rb3 148(5) . 1_545 ?
O3 N1 Rb3 75(4) . 2_746 ?
O3 N1 Rb4 74(4) . 2_747 ?
O3 N1 O2 120(6) . . ?
Rb3 O3 Rb3 103.5(16) . 2_746 ?
Rb3 O3 Rb4 98.8(15) . 2_747 ?
Rb4 O3 Rb3 123.0(16) 2_747 2_746 ?
N1 O3 Rb3 166(5) . . ?
N1 O3 Rb3 85(4) . 2_746 ?
N1 O3 Rb4 86(4) . 2_747 ?
Rb1 O10 Rb1 99.2(16) . 2_646 ?
N4 O10 Rb1 91(5) . 2_646 ?
N4 O10 Rb1 149(5) . . ?
N4 O11 Rb4 142(5) . 1_454 ?
O9 N3 Rb3 48(3) . . ?
O9 N3 O7 122(4) . . ?
O9 N3 O8 119(5) . . ?
O7 N3 Rb3 110(3) . . ?
O7 N3 O8 119(4) . . ?
O8 N3 Rb3 110(3) . . ?
Rb2 O6 Rb3 92.4(10) 1_556 2_757 ?
N2 O6 Rb3 133(4) . 2_757 ?
N2 O6 Rb2 131(3) . 1_556 ?
Rb2 O12 Rb1 107(4) 1_545 2_646 ?
N4 O12 Rb1 113(7) . 2_646 ?
N4 O12 Rb2 135(8) . 1_545 ?
Rb2 O12A Rb2 103(4) 1_545 2_645 ?
N4 O12A Rb2 115(8) . 2_645 ?
N4 O12A Rb2 138(9) . 1_545 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_0423_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2000931'
_audit_update_record             
;
2020-05-04 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_audit_creation_date             2020-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(F8 N4 O12 Rb4 Sn4)'
_chemical_formula_sum            'F4 N2 O6 Rb2 Sn2'
_chemical_formula_weight         608.36
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sn -0.62110 1.42230 19.18890 19.10050 4.45850 2.46630 5.83030 0.50310 26.89090
83.95710 4.78210020065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Rb -0.94509 2.97843 17.17840 9.64350 5.13990 1.52920 1.78880 17.31510 0.27480
164.93401 3.48729991913
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z

_symmetry_Int_Tables_number      12
_cell_length_a                   14.9887(10)
_cell_length_b                   5.4040(3)
_cell_length_c                   7.1007(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.542(2)
_cell_angle_gamma                90
_cell_volume                     534.97(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4404
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.92
_exptl_absorpt_coefficient_mu    13.781
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0996 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.3297.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.7764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             538.2014
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7278
_diffrn_reflns_theta_full        26.3978
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.92
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                565
_reflns_number_total             605
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.5498
_refine_diff_density_min         -0.5480
_refine_diff_density_rms         0.1293
_refine_ls_d_res_high            0.7993
_refine_ls_d_res_low             6.9709
_refine_ls_goodness_of_fit_ref   1.0115
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     45
_refine_ls_number_reflns         605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0156
_refine_ls_restrained_S_all      1.0115
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+0.6406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0425
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Sn1 Sn 0.535133(19) 0.5 0.28349(4) 0.02474(11) Uani 1.000000 2 S T P
Rb1 Rb 0.81330(3) 0.5 0.31182(6) 0.02688(13) Uani 1.000000 2 S T P
F1 F 0.66970(16) 0.5 0.4958(4) 0.0284(5) Uani 1.000000 2 S T P
F2 F 0.5 0.7344(4) 0.5 0.0279(5) Uani 1.000000 2 S T P
O2 O 0.5839(2) 0.0 0.2427(5) 0.0321(7) Uani 1.000000 2 S T P
O1 O 0.64698(15) -0.2007(4) 0.0576(3) 0.0326(5) Uani 1.000000 1 . . .
N1 N 0.6261(2) 0.0 0.1176(5) 0.0244(7) Uani 1.000000 2 S T P


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
Sn1 F1 2.027(2) . ?
Sn1 F2 2.2001(14) . ?
Sn1 F2 2.2001(14) 3_666 ?
Rb1 F1 2.9960(11) 6_656 ?
Rb1 F1 2.9960(11) 6_646 ?
Rb1 F1 2.899(2) . ?
Rb1 F2 2.9883(12) 7_666 ?
Rb1 F2 2.9883(12) 5_545 ?
Rb1 O2 2.967(3) 6_656 ?
Rb1 O1 2.964(2) 1_565 ?
Rb1 O1 3.092(2) 7_655 ?
Rb1 O1 2.964(2) 4 ?
Rb1 O1 3.092(2) 6_655 ?
O2 N1 1.266(5) . ?
O1 N1 1.246(3) 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
_geom_angle_publ_flag
F2 Sn1 F1 84.74(6) . . ?
F2 Sn1 F1 84.74(6) 3_666 . ?
F2 Sn1 F2 70.32(10) 3_666 . ?
F1 Rb1 F1 75.37(5) 6_656 . ?
F1 Rb1 F1 128.81(8) 6_656 6_646 ?
F2 Rb1 F1 56.91(6) 7_666 6_656 ?
F2 Rb1 F1 108.68(6) 7_666 6_646 ?
F2 Rb1 F1 121.79(4) 7_666 . ?
F2 Rb1 F1 56.91(6) 5_545 6_646 ?
F2 Rb1 F1 108.68(6) 5_545 6_656 ?
F2 Rb1 F1 121.79(4) 5_545 . ?
F2 Rb1 F2 57.40(8) 7_666 5_545 ?
O2 Rb1 F1 72.57(7) 6_656 . ?
O2 Rb1 F1 65.79(4) 6_656 6_656 ?
O2 Rb1 F1 65.79(4) 6_656 6_646 ?
O2 Rb1 F2 59.25(5) 6_656 5_545 ?
O2 Rb1 F2 59.25(5) 6_656 7_666 ?
O1 Rb1 F1 71.15(6) 1_565 . ?
O1 Rb1 F1 93.43(6) 7_655 6_656 ?
O1 Rb1 F1 142.04(6) 7_655 . ?
O1 Rb1 F1 72.37(6) 1_565 6_656 ?
O1 Rb1 F1 72.37(6) 4 6_646 ?
O1 Rb1 F1 132.97(6) 1_565 6_646 ?
O1 Rb1 F1 142.04(6) 6_655 . ?
O1 Rb1 F1 71.15(6) 4 . ?
O1 Rb1 F1 93.43(6) 6_655 6_646 ?
O1 Rb1 F1 132.97(6) 4 6_656 ?
O1 Rb1 F1 133.83(6) 6_655 6_656 ?
O1 Rb1 F1 133.83(6) 7_655 6_646 ?
O1 Rb1 F2 167.04(5) 1_565 5_545 ?
O1 Rb1 F2 167.04(5) 4 7_666 ?
O1 Rb1 F2 96.17(4) 6_655 7_666 ?
O1 Rb1 F2 116.77(6) 1_565 7_666 ?
O1 Rb1 F2 116.77(6) 4 5_545 ?
O1 Rb1 F2 96.17(4) 7_655 5_545 ?
O1 Rb1 F2 76.73(4) 6_655 5_545 ?
O1 Rb1 F2 76.73(4) 7_655 7_666 ?
O1 Rb1 O2 135.91(7) 7_655 6_656 ?
O1 Rb1 O2 129.85(6) 4 6_656 ?
O1 Rb1 O2 135.91(7) 6_655 6_656 ?
O1 Rb1 O2 129.85(6) 1_565 6_656 ?
O1 Rb1 O1 41.07(8) 7_655 6_655 ?
O1 Rb1 O1 66.15(9) 4 1_565 ?
O1 Rb1 O1 70.90(6) 4 6_655 ?
O1 Rb1 O1 70.90(6) 7_655 1_565 ?
Rb1 F1 Sn1 111.44(10) . . ?
Rb1 F1 Sn1 103.53(5) 6_656 . ?
Rb1 F1 Sn1 103.53(5) 6_646 . ?
Rb1 F1 Rb1 104.63(5) 6_656 . ?
Rb1 F1 Rb1 128.81(8) 6_656 6_646 ?
Sn1 F2 Sn1 109.68(10) 2_656 . ?
Rb1 F2 Sn1 99.432(9) 5_455 2_656 ?
Rb1 F2 Sn1 112.905(9) 6_656 2_656 ?
Rb1 F2 Sn1 112.905(9) 5_455 . ?
Rb1 F2 Sn1 99.432(9) 6_656 . ?
Rb1 F2 Rb1 122.60(8) 6_656 5_455 ?
N1 O2 Rb1 123.4(2) . 6_646 ?
N1 O1 Rb1 97.79(18) 4 7_655 ?
N1 O1 Rb1 121.8(2) 4 4 ?
O1 N1 O2 119.53(16) 4 . ?
O1 N1 O2 119.53(16) . . ?
O1 N1 O1 120.9(3) . 4 ?


_olex2_submission_special_instructions 'No special instructions were received'
