
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 25/10/2015'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section C'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
; ?      # name
;
; ?      # footnote
;
; ?      # address
;

#=======================================================================

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'C12 Cs2 Mn3 O17.94'
_chemical_formula_weight                 861.80
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting                   hexagonal
_symmetry_space_group_name_H-M           'P 6/m m m'
_symmetry_space_group_name_Hall          '-P 6;-2'
_symmetry_Int_Tables_number              191

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -y,x-y,z
 3   -x+y,-x,z
 4   -x,-y,z
 5   y,-x+y,z
 6   x-y,x,z
 7   y,x,-z
 8   x-y,-y,-z
 9   -x,-x+y,-z
 10  -y,-x,-z
 11  -x+y,y,-z
 12  x,x-y,-z
 13  -x,-y,-z
 14  y,-x+y,-z
 15  x-y,x,-z
 16  x,y,-z
 17  -y,x-y,-z
 18  -x+y,-x,-z
 19  -y,-x,z
 20  -x+y,y,z
 21  x,x-y,z
 22  y,x,z
 23  x-y,-y,z
 24  -x,-x+y,z

_cell_length_a                           7.844(4)
_cell_length_b                           7.844(4)
_cell_length_c                           6.985(5)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             372.2(4)


_cell_formula_units_Z                    1
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.845
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     401

_pd_spec_size_axial                      ?
_pd_spec_size_equat                      ?
_pd_spec_size_thick                      ?
_pd_spec_mounting                        ?
_pd_spec_mount_mode                      ?
_pd_spec_shape                           ?
_pd_char_particle_morphology             ?
_pd_char_colour                          ?
_pd_prep_cool_rate                       ?
_pd_prep_pressure                        ?
_pd_prep_temperature                     ?

_exptl_absorpt_coefficient_mu            2.942
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?
_pd_instr_location
; ?
;
_pd_calibration_special_details
; ?
;

_diffrn_ambient_temperature              293
_diffrn_source                           ?
_diffrn_source_target                    ?
_diffrn_source_type                      ?
_diffrn_radiation_type                   synchrotron
_diffrn_radiation_wavelength             0.69003
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device               ?
_diffrn_measurement_device_type          synchrotron
_diffrn_detector                         ?
_diffrn_detector_type                    ?

_pd_meas_scan_method                     ?
_pd_meas_special_details
; ?
;
_pd_meas_number_of_points                14829
_pd_meas_2theta_range_min                2.002
_pd_meas_2theta_range_max                54.668
_pd_meas_2theta_range_inc                ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_pd_proc_ls_special_details
; ?
;
_pd_proc_ls_profile_function             'Pseudo-Voigt'
_pd_proc_ls_background_function          '36 Legendre polynoms'
_pd_proc_ls_pref_orient_corr             none
_pd_proc_ls_prof_R_factor                0.0201
_pd_proc_ls_prof_wR_factor               0.0340
_pd_proc_ls_prof_wR_expected             0.0180

_refine_special_details
; ?
;

_refine_ls_R_factor_gt                   0.0458
_refine_ls_wR_factor_gt                  0.0627
_refine_ls_R_factor_all                  0.0458
_refine_ls_wR_factor_all                 0.0627
_refine_ls_goodness_of_fit_all           1.89
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_parameters             55
_refine_ls_number_restraints             2
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             ?
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0427
_refine_ls_shift/su_mean                 0.0056
_refine_diff_density_max                 2.51
_refine_diff_density_min                 -2.59
_refine_ls_extinction_method             ?
_refine_ls_extinction_coef               ?

_pd_proc_2theta_range_min                2.002
_pd_proc_2theta_range_max                54.668
_pd_proc_2theta_range_inc                ?
_pd_proc_wavelength                      ?

_pd_block_diffractogram_id               ?

_pd_proc_info_excluded_regions           ?
_pd_proc_info_data_reduction             ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 C    0.0032  0.0016
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Cs  -0.3702  2.0362
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mn   0.3324  0.6976
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0107  0.0058
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
C1 . C1 5_555 1.45 0.005
C1 . O1 . 1.3 0.002

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Cs1 Cs 0.333333 0.666667 0 Uiso 0.009 2 1 d . . .
  Mn1 Mn 0.5 0.5 0.5 Uiso 0.009 3 1 d . . .
  O1 O 0.339(3) 0.339(3) 0.252(4) Uiso 0.066 12 1 d . . .
  C1 C 0.178(2) 0.178(2) 0.308(6) Uiso 0.066 12 1 d . . .
  O2 O 0.411(5) 0.206(3) 0.5 Uiso 0.066 6 0.99(6) d . . .


loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Cs1 Cs1 . 4_565 4.529(6) ?
  Cs1 Cs1 . 4_665 4.529(2) ?
  Cs1 Cs1 . 4_675 4.529(6) ?
  Cs1 Mn1 . 1_554 4.162(4) ?
  Cs1 Mn1 . . 4.162(4) ?
  Cs1 Mn1 . 2_664 4.162(4) ?
  Cs1 Mn1 . 2_665 4.162(4) ?
  Cs1 Mn1 . 3_564 4.162(4) ?
  Cs1 Mn1 . 3_565 4.162(4) ?
  Cs1 O1 . . 3.14(3) ?
  Cs1 O1 . 2_665 3.14(2) ?
  Cs1 O1 . 3_565 3.14(3) ?
  Cs1 O1 . 4_665 3.14(3) ?
  Cs1 O1 . 5_565 3.14(3) ?
  Cs1 O1 . 6_555 3.14(2) ?
  Cs1 O1 . 7_555 3.14(3) ?
  Cs1 O1 . 8_565 3.14(3) ?
  Cs1 O1 . 9_665 3.14(2) ?
  Cs1 O1 . 10_665 3.14(3) ?
  Cs1 O1 . 11_555 3.14(2) ?
  Cs1 O1 . 12_565 3.14(3) ?
  Mn1 O1 . . 2.14(3) ?
  Mn1 O1 . 4_665 2.14(3) ?
  Mn1 O1 . 7_556 2.14(3) ?
  Mn1 O1 . 10_666 2.14(3) ?
  Mn1 O2 . . 2.05(2) ?
  Mn1 O2 . 3_665 2.05(4) ?
  Mn1 O2 . 4_665 2.05(2) ?
  Mn1 O2 . 6_555 2.05(4) ?
  O1 C1 . . 1.31(2) ?
  C1 C1 . 5_555 1.40(4) ?
  C1 C1 . 6_555 1.40(4) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  Cs1 Cs1 Cs1 4_565 . 4_665 120.00(4) ?
  Cs1 Cs1 Cs1 4_565 . 4_675 120.00(3) ?
  Cs1 Cs1 Mn1 4_565 . 1_554 105.78(2) ?
  Cs1 Cs1 Mn1 4_565 . . 105.78(2) ?
  Cs1 Cs1 Mn1 4_565 . 2_664 105.78(2) ?
  Cs1 Cs1 Mn1 4_565 . 2_665 105.78(2) ?
  Cs1 Cs1 Mn1 4_565 . 3_564 57.04(2) ?
  Cs1 Cs1 Mn1 4_565 . 3_565 57.04(2) ?
  Cs1 Cs1 O1 4_565 . . 90.7(4) ?
  Cs1 Cs1 O1 4_565 . 2_665 135.3(5) ?
  Cs1 Cs1 O1 4_565 . 3_565 43.8(4) ?
  Cs1 Cs1 O1 4_565 . 4_665 135.3(4) ?
  Cs1 Cs1 O1 4_565 . 5_565 90.7(4) ?
  Cs1 Cs1 O1 4_565 . 6_555 43.8(6) ?
  Cs1 Cs1 O1 4_565 . 7_555 90.7(4) ?
  Cs1 Cs1 O1 4_565 . 8_565 43.8(4) ?
  Cs1 Cs1 O1 4_565 . 9_665 135.3(5) ?
  Cs1 Cs1 O1 4_565 . 10_665 135.3(4) ?
  Cs1 Cs1 O1 4_565 . 11_555 43.8(6) ?
  Cs1 Cs1 O1 4_565 . 12_565 90.7(4) ?
  Cs1 Cs1 Cs1 4_665 . 4_675 120.00(4) ?
  Cs1 Cs1 Mn1 4_665 . 1_554 57.042(19) ?
  Cs1 Cs1 Mn1 4_665 . . 57.042(19) ?
  Cs1 Cs1 Mn1 4_665 . 2_664 105.78(2) ?
  Cs1 Cs1 Mn1 4_665 . 2_665 105.78(2) ?
  Cs1 Cs1 Mn1 4_665 . 3_564 105.78(2) ?
  Cs1 Cs1 Mn1 4_665 . 3_565 105.78(2) ?
  Cs1 Cs1 O1 4_665 . . 43.8(5) ?
  Cs1 Cs1 O1 4_665 . 2_665 90.7(6) ?
  Cs1 Cs1 O1 4_665 . 3_565 135.3(5) ?
  Cs1 Cs1 O1 4_665 . 4_665 43.8(5) ?
  Cs1 Cs1 O1 4_665 . 5_565 135.3(5) ?
  Cs1 Cs1 O1 4_665 . 6_555 90.7(6) ?
  Cs1 Cs1 O1 4_665 . 7_555 43.8(5) ?
  Cs1 Cs1 O1 4_665 . 8_565 135.3(5) ?
  Cs1 Cs1 O1 4_665 . 9_665 90.7(6) ?
  Cs1 Cs1 O1 4_665 . 10_665 43.8(5) ?
  Cs1 Cs1 O1 4_665 . 11_555 90.7(6) ?
  Cs1 Cs1 O1 4_665 . 12_565 135.3(5) ?
  Cs1 Cs1 Mn1 4_675 . 1_554 105.78(2) ?
  Cs1 Cs1 Mn1 4_675 . . 105.78(2) ?
  Cs1 Cs1 Mn1 4_675 . 2_664 57.04(2) ?
  Cs1 Cs1 Mn1 4_675 . 2_665 57.04(2) ?
  Cs1 Cs1 Mn1 4_675 . 3_564 105.78(2) ?
  Cs1 Cs1 Mn1 4_675 . 3_565 105.78(2) ?
  Cs1 Cs1 O1 4_675 . . 135.3(4) ?
  Cs1 Cs1 O1 4_675 . 2_665 43.8(6) ?
  Cs1 Cs1 O1 4_675 . 3_565 90.7(4) ?
  Cs1 Cs1 O1 4_675 . 4_665 90.7(4) ?
  Cs1 Cs1 O1 4_675 . 5_565 43.8(4) ?
  Cs1 Cs1 O1 4_675 . 6_555 135.3(5) ?
  Cs1 Cs1 O1 4_675 . 7_555 135.3(4) ?
  Cs1 Cs1 O1 4_675 . 8_565 90.7(4) ?
  Cs1 Cs1 O1 4_675 . 9_665 43.8(6) ?
  Cs1 Cs1 O1 4_675 . 10_665 90.7(4) ?
  Cs1 Cs1 O1 4_675 . 11_555 135.3(5) ?
  Cs1 Cs1 O1 4_675 . 12_565 43.8(4) ?
  Mn1 Cs1 Mn1 1_554 . . 114.08(4) ?
  Mn1 Cs1 Mn1 1_554 . 2_664 56.22(4) ?
  Mn1 Cs1 Mn1 1_554 . 2_665 148.43(3) ?
  Mn1 Cs1 Mn1 1_554 . 3_564 56.22(4) ?
  Mn1 Cs1 Mn1 1_554 . 3_565 148.43(3) ?
  Mn1 Cs1 O1 1_554 . . 94.5(5) ?
  Mn1 Cs1 O1 1_554 . 2_665 118.5(5) ?
  Mn1 Cs1 O1 1_554 . 3_565 149.1(5) ?
  Mn1 Cs1 O1 1_554 . 4_665 94.5(5) ?
  Mn1 Cs1 O1 1_554 . 5_565 149.1(5) ?
  Mn1 Cs1 O1 1_554 . 6_555 118.5(5) ?
  Mn1 Cs1 O1 1_554 . 7_555 30.2(4) ?
  Mn1 Cs1 O1 1_554 . 8_565 85.1(6) ?
  Mn1 Cs1 O1 1_554 . 9_665 62.3(6) ?
  Mn1 Cs1 O1 1_554 . 10_665 30.2(4) ?
  Mn1 Cs1 O1 1_554 . 11_555 62.3(6) ?
  Mn1 Cs1 O1 1_554 . 12_565 85.1(6) ?
  Mn1 Cs1 Mn1 . . 2_664 148.43(3) ?
  Mn1 Cs1 Mn1 . . 2_665 56.22(4) ?
  Mn1 Cs1 Mn1 . . 3_564 148.43(3) ?
  Mn1 Cs1 Mn1 . . 3_565 56.22(4) ?
  Mn1 Cs1 O1 . . . 30.2(4) ?
  Mn1 Cs1 O1 . . 2_665 62.3(6) ?
  Mn1 Cs1 O1 . . 3_565 85.1(6) ?
  Mn1 Cs1 O1 . . 4_665 30.2(4) ?
  Mn1 Cs1 O1 . . 5_565 85.1(6) ?
  Mn1 Cs1 O1 . . 6_555 62.3(6) ?
  Mn1 Cs1 O1 . . 7_555 94.5(5) ?
  Mn1 Cs1 O1 . . 8_565 149.1(5) ?
  Mn1 Cs1 O1 . . 9_665 118.5(5) ?
  Mn1 Cs1 O1 . . 10_665 94.5(5) ?
  Mn1 Cs1 O1 . . 11_555 118.5(5) ?
  Mn1 Cs1 O1 . . 12_565 149.1(5) ?
  Mn1 Cs1 Mn1 2_664 . 2_665 114.08(5) ?
  Mn1 Cs1 Mn1 2_664 . 3_564 56.22(4) ?
  Mn1 Cs1 Mn1 2_664 . 3_565 148.432(18) ?
  Mn1 Cs1 O1 2_664 . . 149.1(5) ?
  Mn1 Cs1 O1 2_664 . 2_665 94.5(5) ?
  Mn1 Cs1 O1 2_664 . 3_565 118.5(5) ?
  Mn1 Cs1 O1 2_664 . 4_665 118.5(4) ?
  Mn1 Cs1 O1 2_664 . 5_565 94.5(5) ?
  Mn1 Cs1 O1 2_664 . 6_555 149.1(6) ?
  Mn1 Cs1 O1 2_664 . 7_555 85.1(5) ?
  Mn1 Cs1 O1 2_664 . 8_565 62.3(4) ?
  Mn1 Cs1 O1 2_664 . 9_665 30.2(5) ?
  Mn1 Cs1 O1 2_664 . 10_665 62.3(5) ?
  Mn1 Cs1 O1 2_664 . 11_555 85.1(5) ?
  Mn1 Cs1 O1 2_664 . 12_565 30.2(5) ?
  Mn1 Cs1 Mn1 2_665 . 3_564 148.432(18) ?
  Mn1 Cs1 Mn1 2_665 . 3_565 56.22(4) ?
  Mn1 Cs1 O1 2_665 . . 85.1(5) ?
  Mn1 Cs1 O1 2_665 . 2_665 30.2(5) ?
  Mn1 Cs1 O1 2_665 . 3_565 62.3(4) ?
  Mn1 Cs1 O1 2_665 . 4_665 62.3(5) ?
  Mn1 Cs1 O1 2_665 . 5_565 30.2(5) ?
  Mn1 Cs1 O1 2_665 . 6_555 85.1(5) ?
  Mn1 Cs1 O1 2_665 . 7_555 149.1(5) ?
  Mn1 Cs1 O1 2_665 . 8_565 118.5(5) ?
  Mn1 Cs1 O1 2_665 . 9_665 94.5(5) ?
  Mn1 Cs1 O1 2_665 . 10_665 118.5(4) ?
  Mn1 Cs1 O1 2_665 . 11_555 149.1(6) ?
  Mn1 Cs1 O1 2_665 . 12_565 94.5(5) ?
  Mn1 Cs1 Mn1 3_564 . 3_565 114.08(5) ?
  Mn1 Cs1 O1 3_564 . . 118.5(4) ?
  Mn1 Cs1 O1 3_564 . 2_665 149.1(6) ?
  Mn1 Cs1 O1 3_564 . 3_565 94.5(5) ?
  Mn1 Cs1 O1 3_564 . 4_665 149.1(5) ?
  Mn1 Cs1 O1 3_564 . 5_565 118.5(5) ?
  Mn1 Cs1 O1 3_564 . 6_555 94.5(5) ?
  Mn1 Cs1 O1 3_564 . 7_555 62.3(5) ?
  Mn1 Cs1 O1 3_564 . 8_565 30.2(5) ?
  Mn1 Cs1 O1 3_564 . 9_665 85.1(5) ?
  Mn1 Cs1 O1 3_564 . 10_665 85.1(5) ?
  Mn1 Cs1 O1 3_564 . 11_555 30.2(5) ?
  Mn1 Cs1 O1 3_564 . 12_565 62.3(4) ?
  Mn1 Cs1 O1 3_565 . . 62.3(5) ?
  Mn1 Cs1 O1 3_565 . 2_665 85.1(5) ?
  Mn1 Cs1 O1 3_565 . 3_565 30.2(5) ?
  Mn1 Cs1 O1 3_565 . 4_665 85.1(5) ?
  Mn1 Cs1 O1 3_565 . 5_565 62.3(4) ?
  Mn1 Cs1 O1 3_565 . 6_555 30.2(5) ?
  Mn1 Cs1 O1 3_565 . 7_555 118.5(4) ?
  Mn1 Cs1 O1 3_565 . 8_565 94.5(5) ?
  Mn1 Cs1 O1 3_565 . 9_665 149.1(6) ?
  Mn1 Cs1 O1 3_565 . 10_665 149.1(5) ?
  Mn1 Cs1 O1 3_565 . 11_555 94.5(5) ?
  Mn1 Cs1 O1 3_565 . 12_565 118.5(5) ?
  O1 Cs1 O1 . . 2_665 91.5(7) ?
  O1 Cs1 O1 . . 3_565 91.5(7) ?
  O1 Cs1 O1 . . 4_665 47.6(5) ?
  O1 Cs1 O1 . . 5_565 111.6(8) ?
  O1 Cs1 O1 . . 6_555 50.1(8) ?
  O1 Cs1 O1 . . 7_555 68.4(7) ?
  O1 Cs1 O1 . . 8_565 131.1(5) ?
  O1 Cs1 O1 . . 9_665 131.1(7) ?
  O1 Cs1 O1 . . 10_665 87.6(7) ?
  O1 Cs1 O1 . . 11_555 89.5(6) ?
  O1 Cs1 O1 . . 12_565 178.7(5) ?
  O1 Cs1 O1 2_665 . 3_565 91.5(7) ?
  O1 Cs1 O1 2_665 . 4_665 50.1(8) ?
  O1 Cs1 O1 2_665 . 5_565 47.6(7) ?
  O1 Cs1 O1 2_665 . 6_555 111.6(7) ?
  O1 Cs1 O1 2_665 . 7_555 131.1(7) ?
  O1 Cs1 O1 2_665 . 8_565 131.1(8) ?
  O1 Cs1 O1 2_665 . 9_665 68.4(7) ?
  O1 Cs1 O1 2_665 . 10_665 89.5(6) ?
  O1 Cs1 O1 2_665 . 11_555 178.7(9) ?
  O1 Cs1 O1 2_665 . 12_565 87.6(7) ?
  O1 Cs1 O1 3_565 . 4_665 111.6(8) ?
  O1 Cs1 O1 3_565 . 5_565 50.1(5) ?
  O1 Cs1 O1 3_565 . 6_555 47.6(7) ?
  O1 Cs1 O1 3_565 . 7_555 131.1(5) ?
  O1 Cs1 O1 3_565 . 8_565 68.4(8) ?
  O1 Cs1 O1 3_565 . 9_665 131.1(8) ?
  O1 Cs1 O1 3_565 . 10_665 178.7(5) ?
  O1 Cs1 O1 3_565 . 11_555 87.6(7) ?
  O1 Cs1 O1 3_565 . 12_565 89.5(7) ?
  O1 Cs1 O1 4_665 . 5_565 91.5(7) ?
  O1 Cs1 O1 4_665 . 6_555 91.5(7) ?
  O1 Cs1 O1 4_665 . 7_555 87.6(7) ?
  O1 Cs1 O1 4_665 . 8_565 178.7(5) ?
  O1 Cs1 O1 4_665 . 9_665 89.5(6) ?
  O1 Cs1 O1 4_665 . 10_665 68.4(7) ?
  O1 Cs1 O1 4_665 . 11_555 131.1(7) ?
  O1 Cs1 O1 4_665 . 12_565 131.1(5) ?
  O1 Cs1 O1 5_565 . 6_555 91.5(7) ?
  O1 Cs1 O1 5_565 . 7_555 178.7(5) ?
  O1 Cs1 O1 5_565 . 8_565 89.5(7) ?
  O1 Cs1 O1 5_565 . 9_665 87.6(7) ?
  O1 Cs1 O1 5_565 . 10_665 131.1(5) ?
  O1 Cs1 O1 5_565 . 11_555 131.1(8) ?
  O1 Cs1 O1 5_565 . 12_565 68.4(8) ?
  O1 Cs1 O1 6_555 . 7_555 89.5(6) ?
  O1 Cs1 O1 6_555 . 8_565 87.6(7) ?
  O1 Cs1 O1 6_555 . 9_665 178.7(9) ?
  O1 Cs1 O1 6_555 . 10_665 131.1(7) ?
  O1 Cs1 O1 6_555 . 11_555 68.4(7) ?
  O1 Cs1 O1 6_555 . 12_565 131.1(8) ?
  O1 Cs1 O1 7_555 . 8_565 91.5(7) ?
  O1 Cs1 O1 7_555 . 9_665 91.5(7) ?
  O1 Cs1 O1 7_555 . 10_665 47.6(5) ?
  O1 Cs1 O1 7_555 . 11_555 50.1(8) ?
  O1 Cs1 O1 7_555 . 12_565 111.6(8) ?
  O1 Cs1 O1 8_565 . 9_665 91.5(7) ?
  O1 Cs1 O1 8_565 . 10_665 111.6(8) ?
  O1 Cs1 O1 8_565 . 11_555 47.6(7) ?
  O1 Cs1 O1 8_565 . 12_565 50.1(5) ?
  O1 Cs1 O1 9_665 . 10_665 50.1(8) ?
  O1 Cs1 O1 9_665 . 11_555 111.6(7) ?
  O1 Cs1 O1 9_665 . 12_565 47.6(7) ?
  O1 Cs1 O1 10_665 . 11_555 91.5(7) ?
  O1 Cs1 O1 10_665 . 12_565 91.5(7) ?
  O1 Cs1 O1 11_555 . 12_565 91.5(7) ?
  Cs1 Mn1 Cs1 . . 1_556 114.08(4) ?
  Cs1 Mn1 Cs1 . . 4_665 65.92(4) ?
  Cs1 Mn1 Cs1 . . 4_666 180.0(5) ?
  Cs1 Mn1 O1 . . . 47.4(7) ?
  Cs1 Mn1 O1 . . 4_665 47.4(7) ?
  Cs1 Mn1 O1 . . 7_556 132.6(7) ?
  Cs1 Mn1 O1 . . 10_666 132.6(7) ?
  Cs1 Mn1 O2 . . . 111.7(5) ?
  Cs1 Mn1 O2 . . 3_665 111.7(5) ?
  Cs1 Mn1 O2 . . 4_665 68.3(5) ?
  Cs1 Mn1 O2 . . 6_555 68.3(5) ?
  Cs1 Mn1 Cs1 1_556 . 4_665 180.0(5) ?
  Cs1 Mn1 Cs1 1_556 . 4_666 65.92(4) ?
  Cs1 Mn1 O1 1_556 . . 132.6(7) ?
  Cs1 Mn1 O1 1_556 . 4_665 132.6(7) ?
  Cs1 Mn1 O1 1_556 . 7_556 47.4(7) ?
  Cs1 Mn1 O1 1_556 . 10_666 47.4(7) ?
  Cs1 Mn1 O2 1_556 . . 111.7(5) ?
  Cs1 Mn1 O2 1_556 . 3_665 111.7(5) ?
  Cs1 Mn1 O2 1_556 . 4_665 68.3(5) ?
  Cs1 Mn1 O2 1_556 . 6_555 68.3(5) ?
  Cs1 Mn1 Cs1 4_665 . 4_666 114.08(4) ?
  Cs1 Mn1 O1 4_665 . . 47.4(7) ?
  Cs1 Mn1 O1 4_665 . 4_665 47.4(7) ?
  Cs1 Mn1 O1 4_665 . 7_556 132.6(7) ?
  Cs1 Mn1 O1 4_665 . 10_666 132.6(7) ?
  Cs1 Mn1 O2 4_665 . . 68.3(5) ?
  Cs1 Mn1 O2 4_665 . 3_665 68.3(5) ?
  Cs1 Mn1 O2 4_665 . 4_665 111.7(5) ?
  Cs1 Mn1 O2 4_665 . 6_555 111.7(5) ?
  Cs1 Mn1 O1 4_666 . . 132.6(7) ?
  Cs1 Mn1 O1 4_666 . 4_665 132.6(7) ?
  Cs1 Mn1 O1 4_666 . 7_556 47.4(7) ?
  Cs1 Mn1 O1 4_666 . 10_666 47.4(7) ?
  Cs1 Mn1 O2 4_666 . . 68.3(5) ?
  Cs1 Mn1 O2 4_666 . 3_665 68.3(5) ?
  Cs1 Mn1 O2 4_666 . 4_665 111.7(5) ?
  Cs1 Mn1 O2 4_666 . 6_555 111.7(5) ?
  O1 Mn1 O1 . . 4_665 72.4(8) ?
  O1 Mn1 O1 . . 7_556 107.6(8) ?
  O1 Mn1 O1 . . 10_666 180.0(5) ?
  O1 Mn1 O2 . . . 64.4(8) ?
  O1 Mn1 O2 . . 3_665 115.6(8) ?
  O1 Mn1 O2 . . 4_665 115.6(8) ?
  O1 Mn1 O2 . . 6_555 64.4(8) ?
  O1 Mn1 O1 4_665 . 7_556 180.0(5) ?
  O1 Mn1 O1 4_665 . 10_666 107.6(8) ?
  O1 Mn1 O2 4_665 . . 115.6(8) ?
  O1 Mn1 O2 4_665 . 3_665 64.4(8) ?
  O1 Mn1 O2 4_665 . 4_665 64.4(8) ?
  O1 Mn1 O2 4_665 . 6_555 115.6(8) ?
  O1 Mn1 O1 7_556 . 10_666 72.4(8) ?
  O1 Mn1 O2 7_556 . . 64.4(8) ?
  O1 Mn1 O2 7_556 . 3_665 115.6(8) ?
  O1 Mn1 O2 7_556 . 4_665 115.6(8) ?
  O1 Mn1 O2 7_556 . 6_555 64.4(8) ?
  O1 Mn1 O2 10_666 . . 115.6(8) ?
  O1 Mn1 O2 10_666 . 3_665 64.4(8) ?
  O1 Mn1 O2 10_666 . 4_665 64.4(8) ?
  O1 Mn1 O2 10_666 . 6_555 115.6(8) ?
  O2 Mn1 O2 . . 3_665 94.2(16) ?
  O2 Mn1 O2 . . 4_665 180.0(5) ?
  O2 Mn1 O2 . . 6_555 85.8(16) ?
  O2 Mn1 O2 3_665 . 4_665 85.8(16) ?
  O2 Mn1 O2 3_665 . 6_555 180.0(5) ?
  O2 Mn1 O2 4_665 . 6_555 94.2(16) ?
  Cs1 O1 Cs1 . . 4_665 92.4(7) ?
  Cs1 O1 Mn1 . . . 102.4(8) ?
  Cs1 O1 C1 . . . 123.4(19) ?
  Cs1 O1 Mn1 4_665 . . 102.4(8) ?
  Cs1 O1 C1 4_665 . . 123.4(19) ?
  Mn1 O1 C1 . . . 109(2) ?
  O1 C1 C1 . . 5_555 119(2) ?
  O1 C1 C1 . . 6_555 119(2) ?
  C1 C1 C1 5_555 . 6_555 120.0(13) ?
  Mn1 O2 Mn1 . . 2_655 145.8(18) ?

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_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


