data_BARUO3_4H_RT_publ

_pd_block_id
  2017-01-06T09:15|BARUO3_4H_RT|bjk|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2017-01-06T09:15
_audit_author_name                     bjk
_audit_update_record
; 2017-01-06T09:15  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name            ?   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;

_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO

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

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_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_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
 ?                                   #<--'Last name, first name'
; ?
;
; ?
;

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

# 4. TEXT

_publ_section_synopsis
;  ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here.
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_ls_weighting_scheme       ?
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      ?
_refine_ls_extinction_coef        ?
_refine_ls_number_constraints     ?

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?

_pd_char_colour                   ?       # use ICDD colour descriptions
data_BARUO3_4H_RT_overall

_refine_ls_shift/su_max                0.05
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           36
_refine_ls_goodness_of_fit_all         2.78
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2017-01-06T09:15|BARUO3_4H_RT_phase1|bjk||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      ?

# Information for phase 1
data_BARUO3_4H_RT_phase_1

_pd_block_id
  2017-01-06T09:15|BARUO3_4H_RT_phase1|bjk||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

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

# 8. Phase information from GSAS

_pd_phase_name
    "from C:/Experiments/2016/AS_August2016/PD/BaRuO3_Paula/BaRuO3_4H/G"
_cell_length_a                         5.731872(20)
_cell_length_b                         5.731872
_cell_length_c                         9.506246(33)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           270.4780(20)
_symmetry_cell_setting                 hexagonal
_symmetry_space_group_name_H-M         "P 63/m m c"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 x-y,+x,+z+1/2 
       3 -y,x-y,+z 
       4 -x,-y,+z+1/2 
       5 y-x,-x,+z 
       6 +y,y-x,+z+1/2 
       7 y-x,+y,+z 
       8 -x,y-x,+z+1/2 
       9 -y,-x,+z 
      10 x-y,-y,+z+1/2 
      11 +x,x-y,+z 
      12 +y,+x,+z+1/2 
      -1 -x,-y,-z 
      -2 y-x,-x,-z+1/2 
      -3 +y,y-x,-z 
      -4 +x,+y,-z+1/2 
      -5 x-y,+x,-z 
      -6 -y,x-y,-z+1/2 
      -7 x-y,-y,-z 
      -8 +x,x-y,-z+1/2 
      -9 +y,+x,-z 
     -10 y-x,+y,-z+1/2 
     -11 -x,y-x,-z 
     -12 -y,-x,-z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Ba
Ba1     0.0          0.0          0.0          1.0        Uiso   0.00830(7)    2
Ba
Ba2     0.3333       0.6667       0.25         1.0        Uiso   0.00526(7)    2
Ru
Ru1     0.6667       0.3333       0.11637(4)   1.0        Uiso   0.00513(6)    4
O-
O1      0.5          0.5          0.0          1.0        Uiso   0.00744(28)   6
O-
O2      0.3594(4)    0.17969(20)  0.25         1.0        Uiso   0.00744(28)   6

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Ba  4.0        
                   Ru  4.0        
                   O- 12.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ba O3 Ru"
_chemical_formula_weight               286.40
_cell_formula_units_Z                  4

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  Ba1       Ba1           4.753120(20)  .      2_554  N
  Ba1       Ba1           4.753120(20)  .      2_555  N
  Ba1       Ba2           4.074380(10)  .      1_445  N
  Ba1       Ba2           4.073980(10)  .      1_545  N
  Ba1       Ba2           4.074380(10)  .      1_555  N
  Ba1       Ba2           4.074380(10)  .      2_544  N
  Ba1       Ba2           4.074380(10)  .      2_554  N
  Ba1       Ba2           4.073980(10)  .      2_654  N
  Ba1       Ru1            3.48947(11)  .      1_445  N
  Ba1       Ru1            3.48900(11)  .      1_455  N
  Ba1       Ru1            3.48947(11)  .      1_555  N
  Ba1       Ru1            3.48947(11)  .     -1_555  N
  Ba1       Ru1            3.48900(11)  .     -1_655  N
  Ba1       Ru1            3.48947(11)  .     -1_665  N
  Ba1       O1            2.865940(10)  .      1_445  N
  Ba1       O1            2.865940(10)  .      1_555  N
  Ba1       O1            2.865940(10)  .      3_555  N
  Ba1       O1            2.865940(10)  .      3_655  N
  Ba1       O1            2.865940(10)  .      5_555  N
  Ba1       O1            2.865940(10)  .      5_565  N
  Ba1       O2              2.9716(12)  .      1_555  N
  Ba1       O2              2.9716(12)  .      2_554  N
  Ba1       O2              2.9716(12)  .      3_555  N
  Ba1       O2              2.9716(12)  .      4_554  N
  Ba1       O2              2.9716(12)  .      5_555  N
  Ba1       O2              2.9716(12)  .      6_554  N
  Ba2       Ba1           4.074380(10)  .      1_555  N
  Ba2       Ba1           4.073980(10)  .      1_565  N
  Ba2       Ba1           4.074380(10)  .      1_665  N
  Ba2       Ba1           4.074380(10)  .      2_555  N
  Ba2       Ba1           4.073980(10)  .      2_565  N
  Ba2       Ba1           4.074380(10)  .      2_665  N
  Ba2       Ru1            3.54442(12)  .      1_455  N
  Ba2       Ru1            3.54535(12)  .      1_555  N
  Ba2       Ru1            3.54442(12)  .      1_565  N
  Ba2       Ru1            3.48283(34)  .      2_555  N
  Ba2       Ru1            3.48283(34)  .     -1_665  N
  Ba2       Ru1            3.54488(12)  .     -2_565  N
  Ba2       Ru1            3.54488(12)  .     -2_665  N
  Ba2       Ru1            3.54442(12)  .     -2_675  N
  Ba2       O1            2.896030(10)  .      1_555  N
  Ba2       O1            2.895750(10)  .      2_555  N
  Ba2       O1            2.895750(10)  .      3_665  N
  Ba2       O1            2.896030(10)  .      4_665  N
  Ba2       O1            2.895750(10)  .      5_565  N
  Ba2       O1            2.895750(10)  .      6_565  N
  Ba2       O2              2.86914(9)  .      1_555  N
  Ba2       O2              2.86858(9)  .      1_565  N
  Ba2       O2              2.86884(9)  .      3_555  N
  Ba2       O2              2.86883(9)  .      3_665  N
  Ba2       O2              2.86857(9)  .      5_565  N
  Ba2       O2              2.86915(9)  .      5_665  N
  Ru1       Ba1            3.48947(11)  .      1_555  N
  Ru1       Ba1            3.48900(11)  .      1_655  N
  Ru1       Ba1            3.48947(11)  .      1_665  N
  Ru1       Ba2            3.54442(12)  .      1_545  N
  Ru1       Ba2            3.54535(12)  .      1_555  N
  Ru1       Ba2            3.54442(12)  .      1_655  N
  Ru1       Ba2            3.48283(34)  .      2_654  N
  Ru1       Ru1              2.5406(7)  .     -2_665  N
  Ru1       O1             1.99068(19)  .      1_555  N
  Ru1       O1             1.99026(19)  .      3_655  N
  Ru1       O1             1.99026(19)  .      5_665  N
  Ru1       O2              1.9851(15)  .      1_555  N
  Ru1       O2              1.9848(15)  .      3_655  N
  Ru1       O2              1.9851(15)  .      5_665  N
  O1        Ba1           2.865940(10)  .      1_555  N
  O1        Ba1           2.865940(10)  .      1_665  N
  O1        Ba2           2.896030(10)  .      1_555  N
  O1        Ba2           2.895750(10)  .      2_654  N
  O1        Ru1            1.99068(19)  .      1_555  N
  O1        Ru1            1.99068(19)  .     -1_665  N
  O2        Ba1             2.9716(12)  .      1_555  N
  O2        Ba1             2.9716(12)  .      2_555  N
  O2        Ba2             2.86858(9)  .      1_545  N
  O2        Ba2             2.86914(9)  .      1_555  N
  O2        Ru1             1.9851(15)  .      1_555  N
  O2        Ru1             1.9848(15)  .     -2_665  N

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_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  Ba2       Ba1       Ba2           89.40710(20)      1_445  .      1_545  N
  Ba2       Ba1       Ba2           89.40150(20)      1_445  .      1_555  N
  Ba2       Ba1       Ba2           90.59290(20)      1_445  .      2_544  N
  Ba2       Ba1       Ba2           90.58720(20)      1_445  .      2_554  N
  Ba2       Ba1       Ba2                  180.0      1_445  .      2_654  N
  Ba2       Ba1       Ru1            55.2507(27)      1_445  .      1_445  N
  Ba2       Ba1       Ru1            55.2372(27)      1_445  .      1_455  N
  Ba2       Ba1       Ru1             125.834(5)      1_445  .      1_555  N
  Ba2       Ba1       Ru1              54.166(5)      1_445  .     -1_555  N
  Ba2       Ba1       Ru1           124.7628(27)      1_445  .     -1_655  N
  Ba2       Ba1       Ru1           124.7493(27)      1_445  .     -1_665  N
  Ba2       Ba1       O1            45.29930(10)      1_445  .      1_445  N
  Ba2       Ba1       O1           134.70070(10)      1_445  .      1_555  N
  Ba2       Ba1       O1            45.29360(10)      1_445  .      3_555  N
  Ba2       Ba1       O1           134.70641(10)      1_445  .      3_655  N
  Ba2       Ba1       O1                  90.004      1_445  .      5_555  N
  Ba2       Ba1       O1                  89.996      1_445  .      5_565  N
  Ba2       Ba1       O2              91.211(31)      1_445  .      1_555  N
  Ba2       Ba1       O2            135.2565(11)      1_445  .      2_554  N
  Ba2       Ba1       O2             44.7373(11)      1_445  .      3_555  N
  Ba2       Ba1       O2              88.789(31)      1_445  .      4_554  N
  Ba2       Ba1       O2             44.7435(11)      1_445  .      5_555  N
  Ba2       Ba1       O2            135.2626(11)      1_445  .      6_554  N
  Ba2       Ba1       Ba2           89.40710(20)      1_545  .      1_555  N
  Ba2       Ba1       Ba2           90.59860(20)      1_545  .      2_544  N
  Ba2       Ba1       Ba2                  180.0      1_545  .      2_554  N
  Ba2       Ba1       Ba2           90.59870(20)      1_545  .      2_654  N
  Ba2       Ba1       Ru1            55.2387(27)      1_545  .      1_445  N
  Ba2       Ba1       Ru1             125.827(5)      1_545  .      1_455  N
  Ba2       Ba1       Ru1            55.2387(27)      1_545  .      1_555  N
  Ba2       Ba1       Ru1           124.7613(27)      1_545  .     -1_555  N
  Ba2       Ba1       Ru1              54.173(5)      1_545  .     -1_655  N
  Ba2       Ba1       Ru1           124.7613(27)      1_545  .     -1_665  N
  Ba2       Ba1       O1                    90.0      1_545  .      1_445  N
  Ba2       Ba1       O1                    90.0      1_545  .      1_555  N
  Ba2       Ba1       O1           134.70070(10)      1_545  .      3_555  N
  Ba2       Ba1       O1            45.29930(10)      1_545  .      3_655  N
  Ba2       Ba1       O1            45.29930(10)      1_545  .      5_555  N
  Ba2       Ba1       O1           134.70070(10)      1_545  .      5_565  N
  Ba2       Ba1       O2             44.7378(11)      1_545  .      1_555  N
  Ba2       Ba1       O2            135.2624(11)      1_545  .      2_554  N
  Ba2       Ba1       O2              91.207(31)      1_545  .      3_555  N
  Ba2       Ba1       O2            135.2622(11)      1_545  .      4_554  N
  Ba2       Ba1       O2             44.7376(11)      1_545  .      5_555  N
  Ba2       Ba1       O2              88.793(31)      1_545  .      6_554  N
  Ba2       Ba1       Ba2                  180.0      1_555  .      2_544  N
  Ba2       Ba1       Ba2           90.59290(20)      1_555  .      2_554  N
  Ba2       Ba1       Ba2           90.59860(20)      1_555  .      2_654  N
  Ba2       Ba1       Ru1             125.834(5)      1_555  .      1_445  N
  Ba2       Ba1       Ru1            55.2372(27)      1_555  .      1_455  N
  Ba2       Ba1       Ru1            55.2507(27)      1_555  .      1_555  N
  Ba2       Ba1       Ru1           124.7493(27)      1_555  .     -1_555  N
  Ba2       Ba1       Ru1           124.7628(27)      1_555  .     -1_655  N
  Ba2       Ba1       Ru1              54.166(5)      1_555  .     -1_665  N
  Ba2       Ba1       O1           134.70070(10)      1_555  .      1_445  N
  Ba2       Ba1       O1            45.29930(10)      1_555  .      1_555  N
  Ba2       Ba1       O1                  89.996      1_555  .      3_555  N
  Ba2       Ba1       O1                  90.004      1_555  .      3_655  N
  Ba2       Ba1       O1           134.70641(10)      1_555  .      5_555  N
  Ba2       Ba1       O1            45.29360(10)      1_555  .      5_565  N
  Ba2       Ba1       O2             44.7433(11)      1_555  .      1_555  N
  Ba2       Ba1       O2              88.789(31)      1_555  .      2_554  N
  Ba2       Ba1       O2             44.7376(11)      1_555  .      3_555  N
  Ba2       Ba1       O2            135.2567(11)      1_555  .      4_554  N
  Ba2       Ba1       O2              91.211(31)      1_555  .      5_555  N
  Ba2       Ba1       O2            135.2625(11)      1_555  .      6_554  N
  Ba2       Ba1       Ba2           89.40150(20)      2_544  .      2_554  N
  Ba2       Ba1       Ba2           89.40710(20)      2_544  .      2_654  N
  Ba2       Ba1       Ru1              54.166(5)      2_544  .      1_445  N
  Ba2       Ba1       Ru1           124.7547(27)      2_544  .      1_455  N
  Ba2       Ba1       Ru1           124.7574(27)      2_544  .      1_555  N
  Ba2       Ba1       Ru1            55.2426(27)      2_544  .     -1_555  N
  Ba2       Ba1       Ru1            55.2453(27)      2_544  .     -1_655  N
  Ba2       Ba1       Ru1             125.834(5)      2_544  .     -1_665  N
  Ba2       Ba1       O1            45.29360(10)      2_544  .      1_445  N
  Ba2       Ba1       O1           134.70641(10)      2_544  .      1_555  N
  Ba2       Ba1       O1                  89.996      2_544  .      3_555  N
  Ba2       Ba1       O1                  90.004      2_544  .      3_655  N
  Ba2       Ba1       O1            45.29930(10)      2_544  .      5_555  N
  Ba2       Ba1       O1           134.70070(10)      2_544  .      5_565  N
  Ba2       Ba1       O2            135.2627(11)      2_544  .      1_555  N
  Ba2       Ba1       O2              91.211(31)      2_544  .      2_554  N
  Ba2       Ba1       O2            135.2565(11)      2_544  .      3_555  N
  Ba2       Ba1       O2             44.7373(11)      2_544  .      4_554  N
  Ba2       Ba1       O2              88.789(31)      2_544  .      5_555  N
  Ba2       Ba1       O2             44.7435(11)      2_544  .      6_554  N
  Ba2       Ba1       Ba2           89.40710(20)      2_554  .      2_654  N
  Ba2       Ba1       Ru1           124.7574(27)      2_554  .      1_445  N
  Ba2       Ba1       Ru1              54.169(5)      2_554  .      1_455  N
  Ba2       Ba1       Ru1           124.7655(27)      2_554  .      1_555  N
  Ba2       Ba1       Ru1            55.2345(27)      2_554  .     -1_555  N
  Ba2       Ba1       Ru1             125.831(5)      2_554  .     -1_655  N
  Ba2       Ba1       Ru1            55.2426(27)      2_554  .     -1_665  N
  Ba2       Ba1       O1                  89.996      2_554  .      1_445  N
  Ba2       Ba1       O1                  90.004      2_554  .      1_555  N
  Ba2       Ba1       O1            45.29360(10)      2_554  .      3_555  N
  Ba2       Ba1       O1           134.70641(10)      2_554  .      3_655  N
  Ba2       Ba1       O1           134.70070(10)      2_554  .      5_555  N
  Ba2       Ba1       O1            45.29930(10)      2_554  .      5_565  N
  Ba2       Ba1       O2            135.2625(11)      2_554  .      1_555  N
  Ba2       Ba1       O2             44.7433(11)      2_554  .      2_554  N
  Ba2       Ba1       O2              88.789(31)      2_554  .      3_555  N
  Ba2       Ba1       O2             44.7376(11)      2_554  .      4_554  N
  Ba2       Ba1       O2            135.2567(11)      2_554  .      5_555  N
  Ba2       Ba1       O2              91.211(31)      2_554  .      6_554  N
  Ba2       Ba1       Ru1           124.7533(27)      2_654  .      1_445  N
  Ba2       Ba1       Ru1           124.7586(27)      2_654  .      1_455  N
  Ba2       Ba1       Ru1              54.170(5)      2_654  .      1_555  N
  Ba2       Ba1       Ru1             125.830(5)      2_654  .     -1_555  N
  Ba2       Ba1       Ru1            55.2414(27)      2_654  .     -1_655  N
  Ba2       Ba1       Ru1            55.2467(27)      2_654  .     -1_665  N
  Ba2       Ba1       O1           134.70070(10)      2_654  .      1_445  N
  Ba2       Ba1       O1            45.29930(10)      2_654  .      1_555  N
  Ba2       Ba1       O1           134.70070(10)      2_654  .      3_555  N
  Ba2       Ba1       O1            45.29930(10)      2_654  .      3_655  N
  Ba2       Ba1       O1                    90.0      2_654  .      5_555  N
  Ba2       Ba1       O1                    90.0      2_654  .      5_565  N
  Ba2       Ba1       O2              88.793(31)      2_654  .      1_555  N
  Ba2       Ba1       O2             44.7378(11)      2_654  .      2_554  N
  Ba2       Ba1       O2            135.2624(11)      2_654  .      3_555  N
  Ba2       Ba1       O2              91.207(31)      2_654  .      4_554  N
  Ba2       Ba1       O2            135.2622(11)      2_654  .      5_555  N
  Ba2       Ba1       O2             44.7376(11)      2_654  .      6_554  N
  Ru1       Ba1       Ru1             110.443(5)      1_445  .      1_455  N
  Ru1       Ba1       Ru1             110.432(5)      1_445  .      1_555  N
  Ru1       Ba1       Ru1              69.568(5)      1_445  .     -1_555  N
  Ru1       Ba1       Ru1              69.557(5)      1_445  .     -1_655  N
  Ru1       Ba1       Ru1                  180.0      1_445  .     -1_665  N
  Ru1       Ba1       O1             34.7838(25)      1_445  .      1_445  N
  Ru1       Ba1       O1            145.2162(25)      1_445  .      1_555  N
  Ru1       Ba1       O1                 90.0047      1_445  .      3_555  N
  Ru1       Ba1       O1                 89.9953      1_445  .      3_655  N
  Ru1       Ba1       O1             34.7756(25)      1_445  .      5_555  N
  Ru1       Ba1       O1            145.2244(25)      1_445  .      5_565  N
  Ru1       Ba1       O2              91.782(18)      1_445  .      1_555  N
  Ru1       Ba1       O2             145.377(30)      1_445  .      2_554  N
  Ru1       Ba1       O2              91.786(18)      1_445  .      3_555  N
  Ru1       Ba1       O2              88.218(18)      1_445  .      4_554  N
  Ru1       Ba1       O2              34.623(30)      1_445  .      5_555  N
  Ru1       Ba1       O2              88.214(18)      1_445  .      6_554  N
  Ru1       Ba1       Ru1             110.443(5)      1_455  .      1_555  N
  Ru1       Ba1       Ru1              69.557(5)      1_455  .     -1_555  N
  Ru1       Ba1       Ru1                  180.0      1_455  .     -1_655  N
  Ru1       Ba1       Ru1              69.557(5)      1_455  .     -1_665  N
  Ru1       Ba1       O1                    90.0      1_455  .      1_445  N
  Ru1       Ba1       O1                    90.0      1_455  .      1_555  N
  Ru1       Ba1       O1             34.7809(25)      1_455  .      3_555  N
  Ru1       Ba1       O1            145.2191(25)      1_455  .      3_655  N
  Ru1       Ba1       O1            145.2191(25)      1_455  .      5_555  N
  Ru1       Ba1       O1             34.7809(25)      1_455  .      5_565  N
  Ru1       Ba1       O2              91.782(18)      1_455  .      1_555  N
  Ru1       Ba1       O2              88.218(18)      1_455  .      2_554  N
  Ru1       Ba1       O2              34.620(30)      1_455  .      3_555  N
  Ru1       Ba1       O2              88.218(18)      1_455  .      4_554  N
  Ru1       Ba1       O2              91.782(18)      1_455  .      5_555  N
  Ru1       Ba1       O2             145.380(30)      1_455  .      6_554  N
  Ru1       Ba1       Ru1                  180.0      1_555  .     -1_555  N
  Ru1       Ba1       Ru1              69.557(5)      1_555  .     -1_655  N
  Ru1       Ba1       Ru1              69.568(5)      1_555  .     -1_665  N
  Ru1       Ba1       O1            145.2162(25)      1_555  .      1_445  N
  Ru1       Ba1       O1             34.7838(25)      1_555  .      1_555  N
  Ru1       Ba1       O1            145.2244(25)      1_555  .      3_555  N
  Ru1       Ba1       O1             34.7756(25)      1_555  .      3_655  N
  Ru1       Ba1       O1                 89.9953      1_555  .      5_555  N
  Ru1       Ba1       O1                 90.0047      1_555  .      5_565  N
  Ru1       Ba1       O2              34.623(30)      1_555  .      1_555  N
  Ru1       Ba1       O2              88.218(18)      1_555  .      2_554  N
  Ru1       Ba1       O2              91.787(18)      1_555  .      3_555  N
  Ru1       Ba1       O2             145.377(30)      1_555  .      4_554  N
  Ru1       Ba1       O2              91.782(18)      1_555  .      5_555  N
  Ru1       Ba1       O2              88.213(18)      1_555  .      6_554  N
  Ru1       Ba1       Ru1             110.443(5)     -1_555  .     -1_655  N
  Ru1       Ba1       Ru1             110.432(5)     -1_555  .     -1_665  N
  Ru1       Ba1       O1             34.7838(25)     -1_555  .      1_445  N
  Ru1       Ba1       O1            145.2162(25)     -1_555  .      1_555  N
  Ru1       Ba1       O1             34.7756(25)     -1_555  .      3_555  N
  Ru1       Ba1       O1            145.2244(25)     -1_555  .      3_655  N
  Ru1       Ba1       O1                 90.0047     -1_555  .      5_555  N
  Ru1       Ba1       O1                 89.9953     -1_555  .      5_565  N
  Ru1       Ba1       O2             145.377(30)     -1_555  .      1_555  N
  Ru1       Ba1       O2              91.782(18)     -1_555  .      2_554  N
  Ru1       Ba1       O2              88.213(18)     -1_555  .      3_555  N
  Ru1       Ba1       O2              34.623(30)     -1_555  .      4_554  N
  Ru1       Ba1       O2              88.218(18)     -1_555  .      5_555  N
  Ru1       Ba1       O2              91.787(18)     -1_555  .      6_554  N
  Ru1       Ba1       Ru1             110.443(5)     -1_655  .     -1_665  N
  Ru1       Ba1       O1                    90.0     -1_655  .      1_445  N
  Ru1       Ba1       O1                    90.0     -1_655  .      1_555  N
  Ru1       Ba1       O1            145.2191(25)     -1_655  .      3_555  N
  Ru1       Ba1       O1             34.7809(25)     -1_655  .      3_655  N
  Ru1       Ba1       O1             34.7809(25)     -1_655  .      5_555  N
  Ru1       Ba1       O1            145.2191(25)     -1_655  .      5_565  N
  Ru1       Ba1       O2              88.218(18)     -1_655  .      1_555  N
  Ru1       Ba1       O2              91.782(18)     -1_655  .      2_554  N
  Ru1       Ba1       O2             145.380(30)     -1_655  .      3_555  N
  Ru1       Ba1       O2              91.782(18)     -1_655  .      4_554  N
  Ru1       Ba1       O2              88.218(18)     -1_655  .      5_555  N
  Ru1       Ba1       O2              34.620(30)     -1_655  .      6_554  N
  Ru1       Ba1       O1            145.2162(25)     -1_665  .      1_445  N
  Ru1       Ba1       O1             34.7838(25)     -1_665  .      1_555  N
  Ru1       Ba1       O1                 89.9953     -1_665  .      3_555  N
  Ru1       Ba1       O1                 90.0047     -1_665  .      3_655  N
  Ru1       Ba1       O1            145.2244(25)     -1_665  .      5_555  N
  Ru1       Ba1       O1             34.7756(25)     -1_665  .      5_565  N
  Ru1       Ba1       O2              88.218(18)     -1_665  .      1_555  N
  Ru1       Ba1       O2              34.623(30)     -1_665  .      2_554  N
  Ru1       Ba1       O2              88.214(18)     -1_665  .      3_555  N
  Ru1       Ba1       O2              91.782(18)     -1_665  .      4_554  N
  Ru1       Ba1       O2             145.377(30)     -1_665  .      5_555  N
  Ru1       Ba1       O2              91.786(18)     -1_665  .      6_554  N
  O1        Ba1       O1                   180.0      1_445  .      1_555  N
  O1        Ba1       O1                    60.0      1_445  .      3_555  N
  O1        Ba1       O1                   120.0      1_445  .      3_655  N
  O1        Ba1       O1                    60.0      1_445  .      5_555  N
  O1        Ba1       O1                   120.0      1_445  .      5_565  N
  O1        Ba1       O2             121.326(25)      1_445  .      1_555  N
  O1        Ba1       O2             121.326(25)      1_445  .      2_554  N
  O1        Ba1       O2                 89.9999      1_445  .      3_555  N
  O1        Ba1       O2              58.674(25)      1_445  .      4_554  N
  O1        Ba1       O2              58.674(25)      1_445  .      5_555  N
  O1        Ba1       O2                 90.0001      1_445  .      6_554  N
  O1        Ba1       O1                   120.0      1_555  .      3_555  N
  O1        Ba1       O1                    60.0      1_555  .      3_655  N
  O1        Ba1       O1                   120.0      1_555  .      5_555  N
  O1        Ba1       O1                    60.0      1_555  .      5_565  N
  O1        Ba1       O2              58.674(25)      1_555  .      1_555  N
  O1        Ba1       O2              58.674(25)      1_555  .      2_554  N
  O1        Ba1       O2                 90.0001      1_555  .      3_555  N
  O1        Ba1       O2             121.326(25)      1_555  .      4_554  N
  O1        Ba1       O2             121.326(25)      1_555  .      5_555  N
  O1        Ba1       O2                 89.9999      1_555  .      6_554  N
  O1        Ba1       O1                   180.0      3_555  .      3_655  N
  O1        Ba1       O1                   120.0      3_555  .      5_555  N
  O1        Ba1       O1                    60.0      3_555  .      5_565  N
  O1        Ba1       O2             121.326(25)      3_555  .      1_555  N
  O1        Ba1       O2                 89.9999      3_555  .      2_554  N
  O1        Ba1       O2              58.674(25)      3_555  .      3_555  N
  O1        Ba1       O2              58.674(25)      3_555  .      4_554  N
  O1        Ba1       O2                 90.0001      3_555  .      5_555  N
  O1        Ba1       O2             121.326(25)      3_555  .      6_554  N
  O1        Ba1       O1                    60.0      3_655  .      5_555  N
  O1        Ba1       O1                   120.0      3_655  .      5_565  N
  O1        Ba1       O2              58.674(25)      3_655  .      1_555  N
  O1        Ba1       O2                 90.0001      3_655  .      2_554  N
  O1        Ba1       O2             121.326(25)      3_655  .      3_555  N
  O1        Ba1       O2             121.326(25)      3_655  .      4_554  N
  O1        Ba1       O2                 89.9999      3_655  .      5_555  N
  O1        Ba1       O2              58.674(25)      3_655  .      6_554  N
  O1        Ba1       O1                   180.0      5_555  .      5_565  N
  O1        Ba1       O2                 90.0001      5_555  .      1_555  N
  O1        Ba1       O2             121.326(25)      5_555  .      2_554  N
  O1        Ba1       O2             121.326(25)      5_555  .      3_555  N
  O1        Ba1       O2                 89.9999      5_555  .      4_554  N
  O1        Ba1       O2              58.674(25)      5_555  .      5_555  N
  O1        Ba1       O2              58.674(25)      5_555  .      6_554  N
  O1        Ba1       O2                 89.9999      5_565  .      1_555  N
  O1        Ba1       O2              58.674(25)      5_565  .      2_554  N
  O1        Ba1       O2              58.674(25)      5_565  .      3_555  N
  O1        Ba1       O2                 90.0001      5_565  .      4_554  N
  O1        Ba1       O2             121.326(25)      5_565  .      5_555  N
  O1        Ba1       O2             121.326(25)      5_565  .      6_554  N
  O2        Ba1       O2               117.35(5)      1_555  .      2_554  N
  O2        Ba1       O2                62.65(5)      1_555  .      3_555  N
  O2        Ba1       O2                   180.0      1_555  .      4_554  N
  O2        Ba1       O2                62.65(5)      1_555  .      5_555  N
  O2        Ba1       O2               117.35(5)      1_555  .      6_554  N
  O2        Ba1       O2               117.35(5)      2_554  .      3_555  N
  O2        Ba1       O2                62.65(5)      2_554  .      4_554  N
  O2        Ba1       O2                   180.0      2_554  .      5_555  N
  O2        Ba1       O2                62.65(5)      2_554  .      6_554  N
  O2        Ba1       O2               117.35(5)      3_555  .      4_554  N
  O2        Ba1       O2                62.65(5)      3_555  .      5_555  N
  O2        Ba1       O2                   180.0      3_555  .      6_554  N
  O2        Ba1       O2               117.35(5)      4_554  .      5_555  N
  O2        Ba1       O2                62.65(5)      4_554  .      6_554  N
  O2        Ba1       O2               117.35(5)      5_555  .      6_554  N
  Ba1       Ba2       Ba1           89.40710(20)      1_555  .      1_565  N
  Ba1       Ba2       Ba1           89.40150(20)      1_555  .      1_665  N
  Ba1       Ba2       Ba1           71.36510(30)      1_555  .      2_555  N
  Ba1       Ba2       Ba1          132.08110(10)      1_555  .      2_565  N
  Ba1       Ba2       Ba1          132.06841(10)      1_555  .      2_665  N
  Ba1       Ba2       Ru1            53.9666(25)      1_555  .      1_455  N
  Ba1       Ba2       Ru1            53.9695(25)      1_555  .      1_555  N
  Ba1       Ba2       Ru1             123.316(5)      1_555  .      1_565  N
  Ba1       Ba2       Ru1          125.68250(10)      1_555  .      2_555  N
  Ba1       Ba2       Ru1           54.31750(10)      1_555  .     -1_665  N
  Ba1       Ba2       Ru1              80.204(4)      1_555  .     -2_565  N
  Ba1       Ba2       Ru1              80.198(4)      1_555  .     -2_665  N
  Ba1       Ba2       Ru1             165.319(5)      1_555  .     -2_675  N
  Ba1       Ba2       O1            44.70070(10)      1_555  .      1_555  N
  Ba1       Ba2       O1           104.27850(20)      1_555  .      2_555  N
  Ba1       Ba2       O1            89.16180(30)      1_555  .      3_665  N
  Ba1       Ba2       O1           104.27300(20)      1_555  .      4_665  N
  Ba1       Ba2       O1            44.70070(10)      1_555  .      5_565  N
  Ba1       Ba2       O1                160.5269      1_555  .      6_565  N
  Ba1       Ba2       O2              46.809(24)      1_555  .      1_555  N
  Ba1       Ba2       O2             136.144(21)      1_555  .      1_565  N
  Ba1       Ba2       O2              46.809(24)      1_555  .      3_555  N
  Ba1       Ba2       O2             136.133(21)      1_555  .      3_665  N
  Ba1       Ba2       O2              87.903(32)      1_555  .      5_565  N
  Ba1       Ba2       Ba1           89.40710(20)      1_565  .      1_665  N
  Ba1       Ba2       Ba1          132.08110(10)      1_565  .      2_555  N
  Ba1       Ba2       Ba1           71.37320(30)      1_565  .      2_565  N
  Ba1       Ba2       Ba1          132.08110(10)      1_565  .      2_665  N
  Ba1       Ba2       Ru1            53.9786(25)      1_565  .      1_455  N
  Ba1       Ba2       Ru1             123.318(5)      1_565  .      1_555  N
  Ba1       Ba2       Ru1            53.9786(25)      1_565  .      1_565  N
  Ba1       Ba2       Ru1          125.69480(10)      1_565  .      2_555  N
  Ba1       Ba2       Ru1           54.31340(10)      1_565  .     -1_665  N
  Ba1       Ba2       Ru1              80.210(4)      1_565  .     -2_565  N
  Ba1       Ba2       Ru1             165.312(5)      1_565  .     -2_665  N
  Ba1       Ba2       Ru1              80.209(4)      1_565  .     -2_675  N
  Ba1       Ba2       O1            89.16580(30)      1_565  .      1_555  N
  Ba1       Ba2       O1           104.28820(20)      1_565  .      2_555  N
  Ba1       Ba2       O1            44.70630(10)      1_565  .      3_665  N
  Ba1       Ba2       O1                 160.539      1_565  .      4_665  N
  Ba1       Ba2       O1            44.70630(10)      1_565  .      5_565  N
  Ba1       Ba2       O1           104.28820(20)      1_565  .      6_565  N
  Ba1       Ba2       O2             136.138(21)      1_565  .      1_555  N
  Ba1       Ba2       O2              46.815(24)      1_565  .      1_565  N
  Ba1       Ba2       O2              87.907(32)      1_565  .      3_555  N
  Ba1       Ba2       O2              87.907(32)      1_565  .      3_665  N
  Ba1       Ba2       O2              46.815(24)      1_565  .      5_565  N
  Ba1       Ba2       Ba1          132.06841(10)      1_665  .      2_555  N
  Ba1       Ba2       Ba1          132.08110(10)      1_665  .      2_565  N
  Ba1       Ba2       Ba1           71.36510(30)      1_665  .      2_665  N
  Ba1       Ba2       Ru1             123.316(5)      1_665  .      1_455  N
  Ba1       Ba2       Ru1            53.9695(25)      1_665  .      1_555  N
  Ba1       Ba2       Ru1            53.9666(25)      1_665  .      1_565  N
  Ba1       Ba2       Ru1          125.67440(10)      1_665  .      2_555  N
  Ba1       Ba2       Ru1           54.31750(10)      1_665  .     -1_665  N
  Ba1       Ba2       Ru1             165.316(5)      1_665  .     -2_565  N
  Ba1       Ba2       Ru1              80.204(4)      1_665  .     -2_665  N
  Ba1       Ba2       Ru1              80.209(4)      1_665  .     -2_675  N
  Ba1       Ba2       O1            44.70070(10)      1_665  .      1_555  N
  Ba1       Ba2       O1                160.5269      1_665  .      2_555  N
  Ba1       Ba2       O1            44.70070(10)      1_665  .      3_665  N
  Ba1       Ba2       O1           104.27300(20)      1_665  .      4_665  N
  Ba1       Ba2       O1            89.16180(30)      1_665  .      5_565  N
  Ba1       Ba2       O1           104.27850(20)      1_665  .      6_565  N
  Ba1       Ba2       O2              87.895(32)      1_665  .      1_555  N
  Ba1       Ba2       O2              87.903(32)      1_665  .      1_565  N
  Ba1       Ba2       O2             136.133(21)      1_665  .      3_555  N
  Ba1       Ba2       O2              46.809(24)      1_665  .      3_665  N
  Ba1       Ba2       O2             136.144(21)      1_665  .      5_565  N
  Ba1       Ba2       Ba1           89.40710(20)      2_555  .      2_565  N
  Ba1       Ba2       Ba1           89.40150(20)      2_555  .      2_665  N
  Ba1       Ba2       Ru1              80.203(4)      2_555  .      1_455  N
  Ba1       Ba2       Ru1              80.199(4)      2_555  .      1_555  N
  Ba1       Ba2       Ru1             165.319(5)      2_555  .      1_565  N
  Ba1       Ba2       Ru1           54.31750(10)      2_555  .      2_555  N
  Ba1       Ba2       Ru1          125.68250(10)      2_555  .     -1_665  N
  Ba1       Ba2       Ru1            53.9721(25)      2_555  .     -2_565  N
  Ba1       Ba2       Ru1            53.9640(25)      2_555  .     -2_665  N
  Ba1       Ba2       Ru1             123.316(5)      2_555  .     -2_675  N
  Ba1       Ba2       O1           104.27300(20)      2_555  .      1_555  N
  Ba1       Ba2       O1            44.70070(10)      2_555  .      2_555  N
  Ba1       Ba2       O1                160.5269      2_555  .      3_665  N
  Ba1       Ba2       O1            44.70070(10)      2_555  .      4_665  N
  Ba1       Ba2       O1           104.27850(20)      2_555  .      5_565  N
  Ba1       Ba2       O1            89.16180(30)      2_555  .      6_565  N
  Ba1       Ba2       O2              46.809(24)      2_555  .      1_555  N
  Ba1       Ba2       O2             136.144(21)      2_555  .      1_565  N
  Ba1       Ba2       O2              46.809(24)      2_555  .      3_555  N
  Ba1       Ba2       O2             136.133(21)      2_555  .      3_665  N
  Ba1       Ba2       O2              87.903(32)      2_555  .      5_565  N
  Ba1       Ba2       Ba1           89.40710(20)      2_565  .      2_665  N
  Ba1       Ba2       Ru1              80.215(4)      2_565  .      1_455  N
  Ba1       Ba2       Ru1             165.309(5)      2_565  .      1_555  N
  Ba1       Ba2       Ru1              80.215(4)      2_565  .      1_565  N
  Ba1       Ba2       Ru1           54.32160(10)      2_565  .      2_555  N
  Ba1       Ba2       Ru1          125.68660(10)      2_565  .     -1_665  N
  Ba1       Ba2       Ru1            53.9760(25)      2_565  .     -2_565  N
  Ba1       Ba2       Ru1             123.315(5)      2_565  .     -2_665  N
  Ba1       Ba2       Ru1            53.9705(25)      2_565  .     -2_675  N
  Ba1       Ba2       O1                 160.539      2_565  .      1_555  N
  Ba1       Ba2       O1            44.70630(10)      2_565  .      2_555  N
  Ba1       Ba2       O1           104.28820(20)      2_565  .      3_665  N
  Ba1       Ba2       O1            89.16580(30)      2_565  .      4_665  N
  Ba1       Ba2       O1           104.28820(20)      2_565  .      5_565  N
  Ba1       Ba2       O1            44.70630(10)      2_565  .      6_565  N
  Ba1       Ba2       O2             136.138(21)      2_565  .      1_555  N
  Ba1       Ba2       O2              46.815(24)      2_565  .      1_565  N
  Ba1       Ba2       O2              87.907(32)      2_565  .      3_555  N
  Ba1       Ba2       O2              87.907(32)      2_565  .      3_665  N
  Ba1       Ba2       O2              46.815(24)      2_565  .      5_565  N
  Ba1       Ba2       Ru1             165.319(5)      2_665  .      1_455  N
  Ba1       Ba2       Ru1              80.199(4)      2_665  .      1_555  N
  Ba1       Ba2       Ru1              80.203(4)      2_665  .      1_565  N
  Ba1       Ba2       Ru1           54.30930(10)      2_665  .      2_555  N
  Ba1       Ba2       Ru1          125.68250(10)      2_665  .     -1_665  N
  Ba1       Ba2       Ru1             123.319(5)      2_665  .     -2_565  N
  Ba1       Ba2       Ru1            53.9721(25)      2_665  .     -2_665  N
  Ba1       Ba2       Ru1            53.9747(25)      2_665  .     -2_675  N
  Ba1       Ba2       O1           104.27300(20)      2_665  .      1_555  N
  Ba1       Ba2       O1            89.16180(30)      2_665  .      2_555  N
  Ba1       Ba2       O1           104.27850(20)      2_665  .      3_665  N
  Ba1       Ba2       O1            44.70070(10)      2_665  .      4_665  N
  Ba1       Ba2       O1                160.5269      2_665  .      5_565  N
  Ba1       Ba2       O1            44.70070(10)      2_665  .      6_565  N
  Ba1       Ba2       O2              87.895(32)      2_665  .      1_555  N
  Ba1       Ba2       O2              87.903(32)      2_665  .      1_565  N
  Ba1       Ba2       O2             136.133(21)      2_665  .      3_555  N
  Ba1       Ba2       O2              46.809(24)      2_665  .      3_665  N
  Ba1       Ba2       O2             136.144(21)      2_665  .      5_565  N
  Ru1       Ba2       Ru1             107.894(5)      1_455  .      1_555  N
  Ru1       Ba2       Ru1             107.914(5)      1_455  .      1_565  N
  Ru1       Ba2       Ru1             111.010(5)      1_455  .      2_555  N
  Ru1       Ba2       Ru1              68.998(5)      1_455  .     -1_665  N
  Ru1       Ba2       Ru1             42.000(10)      1_455  .     -2_565  N
  Ru1       Ba2       Ru1           124.3341(21)      1_455  .     -2_665  N
  Ru1       Ba2       Ru1           124.3574(21)      1_455  .     -2_675  N
  Ru1       Ba2       O1               88.428(4)      1_455  .      1_555  N
  Ru1       Ba2       O1               76.157(5)      1_455  .      2_555  N
  Ru1       Ba2       O1               88.437(4)      1_455  .      3_665  N
  Ru1       Ba2       O1              124.110(4)      1_455  .      4_665  N
  Ru1       Ba2       O1               34.154(5)      1_455  .      5_565  N
  Ru1       Ba2       O1              124.124(4)      1_455  .      6_565  N
  Ru1       Ba2       O2                92.41(4)      1_455  .      1_555  N
  Ru1       Ba2       O2                92.42(4)      1_455  .      1_565  N
  Ru1       Ba2       O2              34.031(30)      1_455  .      3_555  N
  Ru1       Ba2       O2             141.886(32)      1_455  .      3_665  N
  Ru1       Ba2       O2              34.038(30)      1_455  .      5_565  N
  Ru1       Ba2       Ru1             107.894(5)      1_555  .      1_565  N
  Ru1       Ba2       Ru1             110.988(5)      1_555  .      2_555  N
  Ru1       Ba2       Ru1              69.004(5)      1_555  .     -1_665  N
  Ru1       Ba2       Ru1           124.3420(21)      1_555  .     -2_565  N
  Ru1       Ba2       Ru1             41.994(10)      1_555  .     -2_665  N
  Ru1       Ba2       Ru1           124.3471(21)      1_555  .     -2_675  N
  Ru1       Ba2       O1               34.152(5)      1_555  .      1_555  N
  Ru1       Ba2       O1              124.103(4)      1_555  .      2_555  N
  Ru1       Ba2       O1               88.428(4)      1_555  .      3_665  N
  Ru1       Ba2       O1               76.143(5)      1_555  .      4_665  N
  Ru1       Ba2       O1               88.428(4)      1_555  .      5_565  N
  Ru1       Ba2       O1              124.103(4)      1_555  .      6_565  N
  Ru1       Ba2       O2              34.028(30)      1_555  .      1_555  N
  Ru1       Ba2       O2             141.872(32)      1_555  .      1_565  N
  Ru1       Ba2       O2                92.41(4)      1_555  .      3_555  N
  Ru1       Ba2       O2                92.41(4)      1_555  .      3_665  N
  Ru1       Ba2       O2             141.872(32)      1_555  .      5_565  N
  Ru1       Ba2       Ru1             111.002(5)      1_565  .      2_555  N
  Ru1       Ba2       Ru1              68.998(5)      1_565  .     -1_665  N
  Ru1       Ba2       Ru1           124.3613(21)      1_565  .     -2_565  N
  Ru1       Ba2       Ru1           124.3432(21)      1_565  .     -2_665  N
  Ru1       Ba2       Ru1             42.003(10)      1_565  .     -2_675  N
  Ru1       Ba2       O1               88.428(4)      1_565  .      1_555  N
  Ru1       Ba2       O1              124.124(4)      1_565  .      2_555  N
  Ru1       Ba2       O1               34.154(5)      1_565  .      3_665  N
  Ru1       Ba2       O1              124.110(4)      1_565  .      4_665  N
  Ru1       Ba2       O1               88.437(4)      1_565  .      5_565  N
  Ru1       Ba2       O1               76.157(5)      1_565  .      6_565  N
  Ru1       Ba2       O2             141.862(32)      1_565  .      1_555  N
  Ru1       Ba2       O2              34.038(30)      1_565  .      1_565  N
  Ru1       Ba2       O2             141.886(32)      1_565  .      3_555  N
  Ru1       Ba2       O2              34.031(30)      1_565  .      3_665  N
  Ru1       Ba2       O2                92.42(4)      1_565  .      5_565  N
  Ru1       Ba2       Ru1                  180.0      2_555  .     -1_665  N
  Ru1       Ba2       Ru1              69.010(5)      2_555  .     -2_565  N
  Ru1       Ba2       Ru1              68.993(5)      2_555  .     -2_665  N
  Ru1       Ba2       Ru1              68.998(5)      2_555  .     -2_675  N
  Ru1       Ba2       O1           145.13940(10)      2_555  .      1_555  N
  Ru1       Ba2       O1            34.85250(10)      2_555  .      2_555  N
  Ru1       Ba2       O1           145.15559(10)      2_555  .      3_665  N
  Ru1       Ba2       O1            34.84430(10)      2_555  .      4_665  N
  Ru1       Ba2       O1           145.16380(10)      2_555  .      5_565  N
  Ru1       Ba2       O1            34.84440(10)      2_555  .      6_565  N
  Ru1       Ba2       O2                 89.9949      2_555  .      1_555  N
  Ru1       Ba2       O2                 90.0043      2_555  .      1_565  N
  Ru1       Ba2       O2                 90.0051      2_555  .      3_555  N
  Ru1       Ba2       O2                 89.9957      2_555  .      3_665  N
  Ru1       Ba2       O2                 90.0094      2_555  .      5_565  N
  Ru1       Ba2       Ru1             110.999(5)     -1_665  .     -2_565  N
  Ru1       Ba2       Ru1             110.999(5)     -1_665  .     -2_665  N
  Ru1       Ba2       Ru1             111.002(5)     -1_665  .     -2_675  N
  Ru1       Ba2       O1            34.85240(10)     -1_665  .      1_555  N
  Ru1       Ba2       O1           145.15559(10)     -1_665  .      2_555  N
  Ru1       Ba2       O1            34.84440(10)     -1_665  .      3_665  N
  Ru1       Ba2       O1           145.14760(10)     -1_665  .      4_665  N
  Ru1       Ba2       O1            34.84440(10)     -1_665  .      5_565  N
  Ru1       Ba2       O1           145.15559(10)     -1_665  .      6_565  N
  Ru1       Ba2       O2                    90.0     -1_665  .      1_555  N
  Ru1       Ba2       O2                    90.0     -1_665  .      1_565  N
  Ru1       Ba2       O2                    90.0     -1_665  .      3_555  N
  Ru1       Ba2       O2                    90.0     -1_665  .      3_665  N
  Ru1       Ba2       O2                    90.0     -1_665  .      5_565  N
  Ru1       Ba2       Ru1             107.894(5)     -2_565  .     -2_665  N
  Ru1       Ba2       Ru1             107.904(5)     -2_565  .     -2_675  N
  Ru1       Ba2       O1              124.110(4)     -2_565  .      1_555  N
  Ru1       Ba2       O1               34.157(5)     -2_565  .      2_555  N
  Ru1       Ba2       O1              124.119(4)     -2_565  .      3_665  N
  Ru1       Ba2       O1               88.433(4)     -2_565  .      4_665  N
  Ru1       Ba2       O1               76.154(5)     -2_565  .      5_565  N
  Ru1       Ba2       O1               88.437(4)     -2_565  .      6_565  N
  Ru1       Ba2       O2                92.41(4)     -2_565  .      1_555  N
  Ru1       Ba2       O2                92.42(4)     -2_565  .      1_565  N
  Ru1       Ba2       O2              34.033(30)     -2_565  .      3_555  N
  Ru1       Ba2       O2             141.883(32)     -2_565  .      3_665  N
  Ru1       Ba2       O2              34.033(30)     -2_565  .      5_565  N
  Ru1       Ba2       Ru1             107.904(5)     -2_665  .     -2_675  N
  Ru1       Ba2       O1               76.146(5)     -2_665  .      1_555  N
  Ru1       Ba2       O1               88.423(4)     -2_665  .      2_555  N
  Ru1       Ba2       O1              124.108(4)     -2_665  .      3_665  N
  Ru1       Ba2       O1               34.149(5)     -2_665  .      4_665  N
  Ru1       Ba2       O1              124.103(4)     -2_665  .      5_565  N
  Ru1       Ba2       O1               88.428(4)     -2_665  .      6_565  N
  Ru1       Ba2       O2              34.025(30)     -2_665  .      1_555  N
  Ru1       Ba2       O2             141.875(32)     -2_665  .      1_565  N
  Ru1       Ba2       O2                92.40(4)     -2_665  .      3_555  N
  Ru1       Ba2       O2                92.41(4)     -2_665  .      3_665  N
  Ru1       Ba2       O2             141.867(32)     -2_665  .      5_565  N
  Ru1       Ba2       O1              124.115(4)     -2_675  .      1_555  N
  Ru1       Ba2       O1               88.432(4)     -2_675  .      2_555  N
  Ru1       Ba2       O1               76.157(5)     -2_675  .      3_665  N
  Ru1       Ba2       O1               88.433(4)     -2_675  .      4_665  N
  Ru1       Ba2       O1              124.119(4)     -2_675  .      5_565  N
  Ru1       Ba2       O1               34.154(5)     -2_675  .      6_565  N
  Ru1       Ba2       O2             141.870(32)     -2_675  .      1_555  N
  Ru1       Ba2       O2              34.030(30)     -2_675  .      1_565  N
  Ru1       Ba2       O2             141.878(32)     -2_675  .      3_555  N
  Ru1       Ba2       O2              34.038(30)     -2_675  .      3_665  N
  Ru1       Ba2       O2                92.41(4)     -2_675  .      5_565  N
  O1        Ba2       O1           146.79311(10)      1_555  .      2_555  N
  O1        Ba2       O1            59.31680(20)      1_555  .      3_665  N
  O1        Ba2       O1           110.29520(30)      1_555  .      4_665  N
  O1        Ba2       O1            59.31680(20)      1_555  .      5_565  N
  O1        Ba2       O1           146.79311(10)      1_555  .      6_565  N
  O1        Ba2       O2              59.516(12)      1_555  .      1_555  N
  O1        Ba2       O2             118.784(14)      1_555  .      1_565  N
  O1        Ba2       O2              91.472(23)      1_555  .      3_555  N
  O1        Ba2       O2              91.472(23)      1_555  .      3_665  N
  O1        Ba2       O2             118.784(14)      1_555  .      5_565  N
  O1        Ba2       O1           146.81190(10)      2_555  .      3_665  N
  O1        Ba2       O1            59.31680(20)      2_555  .      4_665  N
  O1        Ba2       O1           110.31130(30)      2_555  .      5_565  N
  O1        Ba2       O1            59.32000(20)      2_555  .      6_565  N
  O1        Ba2       O2              91.472(23)      2_555  .      1_555  N
  O1        Ba2       O2              91.483(23)      2_555  .      1_565  N
  O1        Ba2       O2              59.523(12)      2_555  .      3_555  N
  O1        Ba2       O2             118.784(14)      2_555  .      3_665  N
  O1        Ba2       O2              59.526(12)      2_555  .      5_565  N
  O1        Ba2       O1           146.79311(10)      3_665  .      4_665  N
  O1        Ba2       O1            59.32000(20)      3_665  .      5_565  N
  O1        Ba2       O1           110.31130(30)      3_665  .      6_565  N
  O1        Ba2       O2             118.774(14)      3_665  .      1_555  N
  O1        Ba2       O2              59.526(12)      3_665  .      1_565  N
  O1        Ba2       O2             118.784(14)      3_665  .      3_555  N
  O1        Ba2       O2              59.523(12)      3_665  .      3_665  N
  O1        Ba2       O2              91.483(23)      3_665  .      5_565  N
  O1        Ba2       O1           146.79311(10)      4_665  .      5_565  N
  O1        Ba2       O1            59.31680(20)      4_665  .      6_565  N
  O1        Ba2       O2              59.516(12)      4_665  .      1_555  N
  O1        Ba2       O2             118.784(14)      4_665  .      1_565  N
  O1        Ba2       O2              91.472(23)      4_665  .      3_555  N
  O1        Ba2       O2              91.472(23)      4_665  .      3_665  N
  O1        Ba2       O2             118.784(14)      4_665  .      5_565  N
  O1        Ba2       O1           146.81190(10)      5_565  .      6_565  N
  O1        Ba2       O2              91.472(23)      5_565  .      1_555  N
  O1        Ba2       O2              91.483(23)      5_565  .      1_565  N
  O1        Ba2       O2              59.523(12)      5_565  .      3_555  N
  O1        Ba2       O2             118.784(14)      5_565  .      3_665  N
  O1        Ba2       O2              59.526(12)      5_565  .      5_565  N
  O1        Ba2       O2             118.774(14)      6_565  .      1_555  N
  O1        Ba2       O2              59.526(12)      6_565  .      1_565  N
  O1        Ba2       O2             118.784(14)      6_565  .      3_555  N
  O1        Ba2       O2              59.523(12)      6_565  .      3_665  N
  O1        Ba2       O2              91.483(23)      6_565  .      5_565  N
  O2        Ba2       O2               174.83(8)      1_555  .      1_565  N
  O2        Ba2       O2                65.16(8)      1_555  .      3_555  N
  O2        Ba2       O2                119.9903      1_555  .      3_665  N
  O2        Ba2       O2                119.9995      1_555  .      5_565  N
  O2        Ba2       O2                120.0102      1_565  .      3_555  N
  O2        Ba2       O2                54.84(8)      1_565  .      3_665  N
  O2        Ba2       O2                65.17(8)      1_565  .      5_565  N
  O2        Ba2       O2               174.85(8)      3_555  .      3_665  N
  O2        Ba2       O2                54.84(8)      3_555  .      5_565  N
  O2        Ba2       O2                120.0102      3_665  .      5_565  N
  Ba1       Ru1       Ba1             110.443(5)      1_555  .      1_655  N
  Ba1       Ru1       Ba1             110.432(5)      1_555  .      1_665  N
  Ba1       Ru1       Ba2           70.78270(20)      1_555  .      1_545  N
  Ba1       Ru1       Ba2           70.77990(20)      1_555  .      1_555  N
  Ba1       Ru1       Ba2            177.482(10)      1_555  .      1_655  N
  Ba1       Ru1       Ba2              71.508(5)      1_555  .      2_654  N
  Ba1       Ru1       Ru1             108.472(5)      1_555  .     -2_665  N
  Ba1       Ru1       O1             55.2162(25)      1_555  .      1_555  N
  Ba1       Ru1       O1             55.2162(25)      1_555  .      3_655  N
  Ba1       Ru1       O1             127.748(13)      1_555  .      5_665  N
  Ba1       Ru1       O2                58.27(4)      1_555  .      1_555  N
  Ba1       Ru1       O2              124.563(5)      1_555  .      3_655  N
  Ba1       Ru1       O2              124.549(5)      1_555  .      5_665  N
  Ba1       Ru1       Ba1             110.443(5)      1_655  .      1_665  N
  Ba1       Ru1       Ba2           70.79620(20)      1_655  .      1_545  N
  Ba1       Ru1       Ba2            177.490(10)      1_655  .      1_555  N
  Ba1       Ru1       Ba2           70.79620(20)      1_655  .      1_655  N
  Ba1       Ru1       Ba2              71.522(5)      1_655  .      2_654  N
  Ba1       Ru1       Ru1             108.497(5)      1_655  .     -2_665  N
  Ba1       Ru1       O1             127.753(13)      1_655  .      1_555  N
  Ba1       Ru1       O1             55.2273(25)      1_655  .      3_655  N
  Ba1       Ru1       O1             55.2273(25)      1_655  .      5_665  N
  Ba1       Ru1       O2              124.571(5)      1_655  .      1_555  N
  Ba1       Ru1       O2                58.28(4)      1_655  .      3_655  N
  Ba1       Ru1       O2              124.570(5)      1_655  .      5_665  N
  Ba1       Ru1       Ba2            177.482(10)      1_665  .      1_545  N
  Ba1       Ru1       Ba2           70.77990(20)      1_665  .      1_555  N
  Ba1       Ru1       Ba2           70.78270(20)      1_665  .      1_655  N
  Ba1       Ru1       Ba2              71.517(5)      1_665  .      2_654  N
  Ba1       Ru1       Ru1             108.483(5)      1_665  .     -2_665  N
  Ba1       Ru1       O1             55.2162(25)      1_665  .      1_555  N
  Ba1       Ru1       O1             127.748(13)      1_665  .      3_655  N
  Ba1       Ru1       O1             55.2162(25)      1_665  .      5_665  N
  Ba1       Ru1       O2              124.548(5)      1_665  .      1_555  N
  Ba1       Ru1       O2              124.564(5)      1_665  .      3_655  N
  Ba1       Ru1       O2                58.27(4)      1_665  .      5_665  N
  Ba2       Ru1       Ba2             107.894(5)      1_545  .      1_555  N
  Ba2       Ru1       Ba2             107.914(5)      1_545  .      1_655  N
  Ba2       Ru1       Ba2             111.002(5)      1_545  .      2_654  N
  Ba2       Ru1       Ru1              68.998(5)      1_545  .     -2_665  N
  Ba2       Ru1       O1            125.9529(19)      1_545  .      1_555  N
  Ba2       Ru1       O1             54.7701(30)      1_545  .      3_655  N
  Ba2       Ru1       O1            125.9781(19)      1_545  .      5_665  N
  Ba2       Ru1       O2             53.9827(28)      1_545  .      1_555  N
  Ba2       Ru1       O2             53.9897(28)      1_545  .      3_655  N
  Ba2       Ru1       O2               119.21(4)      1_545  .      5_665  N
  Ba2       Ru1       Ba2             107.894(5)      1_555  .      1_655  N
  Ba2       Ru1       Ba2             110.988(5)      1_555  .      2_654  N
  Ba2       Ru1       Ru1              68.993(5)      1_555  .     -2_665  N
  Ba2       Ru1       O1             54.7564(30)      1_555  .      1_555  N
  Ba2       Ru1       O1            125.9507(19)      1_555  .      3_655  N
  Ba2       Ru1       O1            125.9507(19)      1_555  .      5_665  N
  Ba2       Ru1       O2             53.9768(27)      1_555  .      1_555  N
  Ba2       Ru1       O2               119.21(4)      1_555  .      3_655  N
  Ba2       Ru1       O2             53.9771(27)      1_555  .      5_665  N
  Ba2       Ru1       Ba2             111.010(5)      1_655  .      2_654  N
  Ba2       Ru1       Ru1              69.010(5)      1_655  .     -2_665  N
  Ba2       Ru1       O1            125.9529(19)      1_655  .      1_555  N
  Ba2       Ru1       O1            125.9781(19)      1_655  .      3_655  N
  Ba2       Ru1       O1             54.7701(30)      1_655  .      5_665  N
  Ba2       Ru1       O2               119.21(4)      1_655  .      1_555  N
  Ba2       Ru1       O2             53.9900(28)      1_655  .      3_655  N
  Ba2       Ru1       O2             53.9824(28)      1_655  .      5_665  N
  Ba2       Ru1       Ru1                  180.0      2_654  .     -2_665  N
  Ba2       Ru1       O1               56.231(8)      2_654  .      1_555  N
  Ba2       Ru1       O1               56.231(8)      2_654  .      3_655  N
  Ba2       Ru1       O1               56.239(8)      2_654  .      5_665  N
  Ba2       Ru1       O2               129.78(4)      2_654  .      1_555  N
  Ba2       Ru1       O2               129.80(4)      2_654  .      3_655  N
  Ba2       Ru1       O2               129.78(4)      2_654  .      5_665  N
  Ru1       Ru1       O1              123.749(8)     -2_665  .      1_555  N
  Ru1       Ru1       O1              123.769(8)     -2_665  .      3_655  N
  Ru1       Ru1       O1              123.780(8)     -2_665  .      5_665  N
  Ru1       Ru1       O2                50.20(4)     -2_665  .      1_555  N
  Ru1       Ru1       O2                50.22(4)     -2_665  .      3_655  N
  Ru1       Ru1       O2                50.22(4)     -2_665  .      5_665  N
  O1        Ru1       O1              92.095(11)      1_555  .      3_655  N
  O1        Ru1       O1              92.095(11)      1_555  .      5_665  N
  O1        Ru1       O2              92.067(25)      1_555  .      1_555  N
  O1        Ru1       O2               173.97(4)      1_555  .      3_655  N
  O1        Ru1       O2              92.067(25)      1_555  .      5_665  N
  O1        Ru1       O1              92.107(11)      3_655  .      5_665  N
  O1        Ru1       O2              92.079(25)      3_655  .      1_555  N
  O1        Ru1       O2              92.091(25)      3_655  .      3_655  N
  O1        Ru1       O2               173.98(4)      3_655  .      5_665  N
  O1        Ru1       O2               173.98(4)      5_665  .      1_555  N
  O1        Ru1       O2              92.091(25)      5_665  .      3_655  N
  O1        Ru1       O2              92.079(25)      5_665  .      5_665  N
  O2        Ru1       O2                83.44(6)      1_555  .      3_655  N
  O2        Ru1       O2                83.43(6)      1_555  .      5_665  N
  O2        Ru1       O2                83.44(6)      3_655  .      5_665  N
  Ba1       O1        Ba1                  180.0      1_555  .      1_665  N
  Ba1       O1        Ba2                   90.0      1_555  .      1_555  N
  Ba1       O1        Ba2                89.9943      1_555  .      2_654  N
  Ba1       O1        Ru1                   90.0      1_555  .      1_555  N
  Ba1       O1        Ru1                   90.0      1_555  .     -1_665  N
  Ba1       O1        Ba2                   90.0      1_665  .      1_555  N
  Ba1       O1        Ba2                90.0057      1_665  .      2_654  N
  Ba1       O1        Ru1                   90.0      1_665  .      1_555  N
  Ba1       O1        Ru1                   90.0      1_665  .     -1_665  N
  Ba2       O1        Ba2                  180.0      1_555  .      2_654  N
  Ba2       O1        Ru1              91.092(8)      1_555  .      1_555  N
  Ba2       O1        Ru1              88.908(8)      1_555  .     -1_665  N
  Ba2       O1        Ru1              88.916(8)      2_654  .      1_555  N
  Ba2       O1        Ru1              91.084(8)      2_654  .     -1_665  N
  Ru1       O1        Ru1                  180.0      1_555  .     -1_665  N
  Ba1       O2        Ba1              106.21(6)      1_555  .      2_555  N
  Ba1       O2        Ba2             88.447(25)      1_555  .      1_545  N
  Ba1       O2        Ba2             88.448(25)      1_555  .      1_555  N
  Ba1       O2        Ru1             87.109(10)      1_555  .      1_555  N
  Ba1       O2        Ru1              166.69(7)      1_555  .     -2_665  N
  Ba1       O2        Ba2             88.447(25)      2_555  .      1_545  N
  Ba1       O2        Ba2             88.448(25)      2_555  .      1_555  N
  Ba1       O2        Ru1              166.68(7)      2_555  .      1_555  N
  Ba1       O2        Ru1             87.100(10)      2_555  .     -2_665  N
  Ba2       O2        Ba2              174.83(8)      1_545  .      1_555  N
  Ba2       O2        Ru1             91.979(29)      1_545  .      1_555  N
  Ba2       O2        Ru1             91.987(29)      1_545  .     -2_665  N
  Ba2       O2        Ru1             91.996(29)      1_555  .      1_555  N
  Ba2       O2        Ru1             91.987(29)      1_555  .     -2_665  N
  Ru1       O2        Ru1               79.58(8)      1_555  .     -2_665  N
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
