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

_audit_creation_method                   'Jana2020 1.3.0'


# 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                    'Mn5 C12 O12'
_chemical_formula_weight                 610.8
_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                           7.4696(19)
_cell_length_b                           7.4696(19)
_cell_length_c                           5.847(4)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             282.5(2)


_cell_formula_units_Z                    1
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.5899
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     293

_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            4.901
_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             0.69
_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                14697
_pd_meas_2theta_range_min                2.502
_pd_meas_2theta_range_max                54.685
_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          'Manual background'
_pd_proc_ls_pref_orient_corr             none
_pd_proc_ls_prof_R_factor                0.051862
_pd_proc_ls_prof_wR_factor               0.074407
_pd_proc_ls_prof_wR_expected             0.023509

_refine_special_details
; ?
;

_refine_ls_R_factor_gt                   0.1298
_refine_ls_wR_factor_gt                  0.1548
_refine_ls_R_factor_all                  0.1347
_refine_ls_wR_factor_all                 0.1549
_refine_ls_goodness_of_fit_all           3.1652
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_parameters             19
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             ?
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0433
_refine_ls_shift/su_mean                 0.0108
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method             ?
_refine_ls_extinction_coef               ?
_refine_ls_extinction_expression         ?

_pd_proc_2theta_range_min                2.502
_pd_proc_2theta_range_max                54.685
_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'
 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
 ? ? ? ? ? ?

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
  Mn1 Mn 0.666667 0.333333 0 Uiso 0.009(3) 2 1 d . . .
  Mn2 Mn 0.5 0 0.5 Uiso 0.037(5) 3 1 d . . .
  O1 O 0.7861(12) 0.2139(12) 0.267(4) Uiso 0.036(8) 12 1 d . . .
  C1 C 0.8915(16) 0.1085(16) 0.25 Uiso 0.030(11) 12 1 d . . .

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

# 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
  Mn1 O1 . . 2.195(17) ?
  Mn1 O1 . 2_655 2.195(17) ?
  Mn1 O1 . 3_665 2.195(17) ?
  Mn1 O1 . 10_665 2.195(17) ?
  Mn1 O1 . 11_655 2.195(17) ?
  Mn1 O1 . 12_555 2.195(17) ?
  Mn2 O1 . . 2.360(14) ?
  Mn2 O1 . 3_665 2.360(16) ?
  Mn2 O1 . 4_655 2.360(14) ?
  Mn2 O1 . 6_545 2.360(16) ?
  Mn2 O1 . 7_546 2.360(14) ?
  Mn2 O1 . 8_556 2.360(16) ?
  Mn2 O1 . 10_666 2.360(14) ?
  Mn2 O1 . 11_656 2.360(16) ?
  O1 C1 . . 1.368(18) ?
  C1 C1 . 5_665 1.404(15) ?
  C1 C1 . 6_545 1.404(15) ?

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
  O1 Mn1 O1 . . 2_655 75.1(6) ?
  O1 Mn1 O1 . . 3_665 75.1(6) ?
  O1 Mn1 O1 . . 10_665 90.5(6) ?
  O1 Mn1 O1 . . 11_655 138.8(4) ?
  O1 Mn1 O1 . . 12_555 138.8(4) ?
  O1 Mn1 O1 2_655 . 3_665 75.1(5) ?
  O1 Mn1 O1 2_655 . 10_665 138.8(4) ?
  O1 Mn1 O1 2_655 . 11_655 138.8(5) ?
  O1 Mn1 O1 2_655 . 12_555 90.5(6) ?
  O1 Mn1 O1 3_665 . 10_665 138.8(4) ?
  O1 Mn1 O1 3_665 . 11_655 90.5(6) ?
  O1 Mn1 O1 3_665 . 12_555 138.8(5) ?
  O1 Mn1 O1 10_665 . 11_655 75.1(6) ?
  O1 Mn1 O1 10_665 . 12_555 75.1(6) ?
  O1 Mn1 O1 11_655 . 12_555 75.1(5) ?
  O1 Mn2 O1 . . 3_665 69.1(5) ?
  O1 Mn2 O1 . . 4_655 109.3(6) ?
  O1 Mn2 O1 . . 6_545 71.8(4) ?
  O1 Mn2 O1 . . 7_546 180.0(5) ?
  O1 Mn2 O1 . . 8_556 110.9(5) ?
  O1 Mn2 O1 . . 10_666 70.7(6) ?
  O1 Mn2 O1 . . 11_656 108.2(4) ?
  O1 Mn2 O1 3_665 . 4_655 71.8(4) ?
  O1 Mn2 O1 3_665 . 6_545 109.3(6) ?
  O1 Mn2 O1 3_665 . 7_546 110.9(5) ?
  O1 Mn2 O1 3_665 . 8_556 180.0(5) ?
  O1 Mn2 O1 3_665 . 10_666 108.2(4) ?
  O1 Mn2 O1 3_665 . 11_656 70.7(6) ?
  O1 Mn2 O1 4_655 . 6_545 69.1(5) ?
  O1 Mn2 O1 4_655 . 7_546 70.7(6) ?
  O1 Mn2 O1 4_655 . 8_556 108.2(4) ?
  O1 Mn2 O1 4_655 . 10_666 180.0(5) ?
  O1 Mn2 O1 4_655 . 11_656 110.9(5) ?
  O1 Mn2 O1 6_545 . 7_546 108.2(4) ?
  O1 Mn2 O1 6_545 . 8_556 70.7(6) ?
  O1 Mn2 O1 6_545 . 10_666 110.9(5) ?
  O1 Mn2 O1 6_545 . 11_656 180.0(5) ?
  O1 Mn2 O1 7_546 . 8_556 69.1(5) ?
  O1 Mn2 O1 7_546 . 10_666 109.3(6) ?
  O1 Mn2 O1 7_546 . 11_656 71.8(4) ?
  O1 Mn2 O1 8_556 . 10_666 71.8(4) ?
  O1 Mn2 O1 8_556 . 11_656 109.3(6) ?
  O1 Mn2 O1 10_666 . 11_656 69.1(5) ?
  Mn1 O1 Mn2 . . . 105.8(4) ?
  Mn1 O1 Mn2 . . 2_655 105.8(4) ?
  Mn1 O1 C1 . . . 130.7(13) ?
  Mn2 O1 Mn2 . . 2_655 104.6(8) ?
  Mn2 O1 C1 . . . 103.8(7) ?
  Mn2 O1 C1 2_655 . . 103.8(7) ?
  O1 C1 C1 . . 5_665 119.9(11) ?
  O1 C1 C1 . . 6_545 119.9(11) ?
  C1 C1 C1 5_665 . 6_545 120.0(15) ?