# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_SrI(OCN)
_database_code_depnum_ccdc_archive 'CCDC 1971284'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT076_SrI(OCN)            
;
PROBLEM: Occupancy      0.500 Less Than 1.0 for Sp.pos  .           O1
RESPONSE: N and O are disordered.
;
# Added during the CSD deposition process: Wednesday 11 December 2019 09:02 AM
# end Validation Reply Form


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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C N O, (I), (Sr)'
_chemical_formula_structural     'Sr I (OCN)'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C I N O Sr'
_chemical_formula_weight         256.5415
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
sr 17.56630 1.55640 9.81840 14.09880 5.42200 0.16640 2.66940 132.37601 2.50640
-0.35280 1.82000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
i 20.14720 4.34700 18.99490 0.38140 7.51380 27.76600 2.27350 66.87760 4.07120
-0.32570 6.83620
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04920 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.03110 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01810 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x,-y,-z
-x,y,-z+1/2
-x,-y,z+1/2
-x,-y,-z
-x,y,z
x,-y,z+1/2
x,y,-z+1/2
x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,-z+1/2

_cell_length_a                   5.450469(16)
_cell_length_b                   12.81464(4)
_cell_length_c                   6.36732(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     444.730(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_exptl_crystal_description       powder
_pd_char_particle_morphology     ?
_pd_char_colour                  white

# The following three fields describe the preparation of the specimen.
# 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             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    69.945
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'X-ray tube'
_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_type           'Cu Kalpha1'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Germanium
_diffrn_measurement_device_type  StadIP
_diffrn_measurement_method       Transmission
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 PSD
_diffrn_detector_type            Mythen1K
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        7659
_pd_meas_2theta_range_min        5.00000
_pd_meas_2theta_range_max        119.87000
_pd_meas_2theta_range_inc        0.015000

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        3.5296
_pd_proc_ls_prof_wR_factor       5.0927
_pd_proc_ls_prof_wR_expected     5.0084

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       10.6137
_pd_proc_ls_prof_cwR_factor      10.1939
_pd_proc_ls_prof_cwR_expected    10.0252

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            1.0340
_pd_proc_ls_prof_echi2           1.1936
_refine_ls_goodness_of_fit_all   1.0169
_refine_ls_shift/su_max          0.0000

#  Items related to LS refinement

_refine_ls_R_I_factor            1.8435
_refine_ls_number_reflns         210
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        5.0000
_pd_proc_2theta_range_max        119.8700
_pd_proc_2theta_range_inc        0.015000
_pd_proc_wavelength              1.540560

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Sr1 -0.5000 0.10954(8) -0.2500 0.0326(9) 1.00000 Uani Sr
I1 -0.5000 0.23533(6) -0.7500 0.0333(6) 1.00000 Uani I
O1 -0.2156(8) 0.00000 0.00000 0.031(4) 0.50000 Uani O
N1 -0.2156(8) 0.00000 0.00000 0.031(4) 0.50000 Uani N
C1 0.00000 0.00000 0.00000 0.023(8) 1.00000 Uani C


# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 I1 3.5685(6) 1_555 ?
Sr1 I1 3.5685(6) 1_556 ?
Sr1 I1 3.3732(8) 10_454 ?
Sr1 I1 3.3732(8) 10_554 ?
Sr1 O1 2.628(3) 1_555 ?
Sr1 O1 2.628(3) 3_454 ?
Sr1 O1 2.628(3) 5_455 ?
Sr1 O1 2.628(3) 7_554 ?
Sr1 N1 2.628(3) 1_555 ?
Sr1 N1 2.628(3) 3_454 ?
Sr1 N1 2.628(3) 5_455 ?
Sr1 N1 2.628(3) 7_554 ?
Sr1 C1 3.4542(4) 1_455 ?
Sr1 C1 3.4542(4) 1_555 ?
Sr1 C1 3.4542(4) 3_454 ?
Sr1 C1 3.4542(4) 3_554 ?
I1 Sr1 3.5685(6) 1_554 ?
I1 Sr1 3.5685(6) 1_555 ?
I1 Sr1 3.3732(8) 10_454 ?
I1 Sr1 3.3732(8) 10_554 ?
I1 O1 3.7458(19) 1_554 ?
I1 O1 3.7458(19) 3_454 ?
I1 O1 3.7458(19) 5_454 ?
I1 O1 3.7458(19) 7_554 ?
I1 O1 3.9266(15) 9_454 ?
I1 O1 3.9266(15) 11_454 ?
I1 O1 3.9266(15) 13_454 ?
I1 O1 3.9266(15) 15_454 ?
I1 N1 3.7458(19) 1_554 ?
I1 N1 3.7458(19) 3_454 ?
I1 N1 3.7458(19) 5_454 ?
I1 N1 3.7458(19) 7_554 ?
I1 N1 3.9266(15) 9_454 ?
I1 N1 3.9266(15) 11_454 ?
I1 N1 3.9266(15) 13_454 ?
I1 N1 3.9266(15) 15_454 ?
I1 C1 3.7466(7) 9_454 ?
I1 C1 3.7466(7) 11_454 ?
O1 Sr1 2.628(3) 1_555 ?
O1 Sr1 2.628(3) 2_555 ?
O1 I1 3.7458(19) 1_556 ?
O1 I1 3.7458(19) 2_554 ?
O1 I1 3.9266(15) 9_546 ?
O1 I1 3.9266(15) 10_554 ?
O1 O1 3.957(4) 3_554 ?
O1 O1 3.957(4) 3_555 ?
O1 O1 3.100(6) 5_455 ?
O1 O1 2.350(6) 5_555 ?
O1 O1 3.18366 7_554 ?
O1 O1 3.18366 7_555 ?
O1 N1 3.957(4) 3_554 ?
O1 N1 3.957(4) 3_555 ?
O1 N1 3.100(6) 5_455 ?
O1 N1 2.350(6) 5_555 ?
O1 N1 3.18366 7_554 ?
O1 N1 3.18366 7_555 ?
O1 C1 1.175(4) 1_555 ?
O1 C1 3.3936(15) 3_554 ?
O1 C1 3.3936(15) 3_555 ?
N1 Sr1 2.628(3) 1_555 ?
N1 Sr1 2.628(3) 2_555 ?
N1 I1 3.7458(19) 1_556 ?
N1 I1 3.7458(19) 2_554 ?
N1 I1 3.9266(15) 9_546 ?
N1 I1 3.9266(15) 10_554 ?
N1 O1 3.957(4) 3_554 ?
N1 O1 3.957(4) 3_555 ?
N1 O1 3.100(6) 5_455 ?
N1 O1 2.350(6) 5_555 ?
N1 O1 3.18366 7_554 ?
N1 O1 3.18366 7_555 ?
N1 N1 3.957(4) 3_554 ?
N1 N1 3.957(4) 3_555 ?
N1 N1 3.100(6) 5_455 ?
N1 N1 2.350(6) 5_555 ?
N1 N1 3.18366 7_554 ?
N1 N1 3.18366 7_555 ?
N1 C1 1.175(4) 1_555 ?
N1 C1 3.3936(15) 3_554 ?
N1 C1 3.3936(15) 3_555 ?
C1 Sr1 3.4542(4) 1_555 ?
C1 Sr1 3.4542(4) 1_655 ?
C1 Sr1 3.4542(4) 2_555 ?
C1 Sr1 3.4542(4) 2_655 ?
C1 I1 3.7466(7) 9_546 ?
C1 I1 3.7466(7) 10_554 ?
C1 O1 1.175(4) 1_555 ?
C1 O1 3.3936(15) 3_554 ?
C1 O1 3.3936(15) 3_555 ?
C1 O1 1.175(4) 5_555 ?
C1 O1 3.3936(15) 7_554 ?
C1 O1 3.3936(15) 7_555 ?
C1 N1 1.175(4) 1_555 ?
C1 N1 3.3936(15) 3_554 ?
C1 N1 3.3936(15) 3_555 ?
C1 N1 1.175(4) 5_555 ?
C1 N1 3.3936(15) 7_554 ?
C1 N1 3.3936(15) 7_555 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Sr1 I1 126.292(13) 1_555 1_556 ?
I1 Sr1 I1 74.561(16) 1_555 10_454 ?
I1 Sr1 I1 74.561(16) 1_555 10_554 ?
I1 Sr1 O1 141.41(7) 1_555 1_555 ?
I1 Sr1 O1 72.60(7) 1_555 3_454 ?
I1 Sr1 O1 141.41(7) 1_555 5_455 ?
I1 Sr1 O1 72.60(7) 1_555 7_554 ?
I1 Sr1 N1 141.41(7) 1_555 1_555 ?
I1 Sr1 N1 72.60(7) 1_555 3_454 ?
I1 Sr1 N1 141.41(7) 1_555 5_455 ?
I1 Sr1 N1 72.60(7) 1_555 7_554 ?
I1 Sr1 C1 126.493(16) 1_555 1_455 ?
I1 Sr1 C1 126.493(16) 1_555 1_555 ?
I1 Sr1 C1 76.846(16) 1_555 3_454 ?
I1 Sr1 C1 76.846(16) 1_555 3_554 ?
I1 Sr1 I1 74.561(16) 1_556 10_454 ?
I1 Sr1 I1 74.561(16) 1_556 10_554 ?
I1 Sr1 O1 72.60(7) 1_556 1_555 ?
I1 Sr1 O1 141.41(7) 1_556 3_454 ?
I1 Sr1 O1 72.60(7) 1_556 5_455 ?
I1 Sr1 O1 141.41(7) 1_556 7_554 ?
I1 Sr1 N1 72.60(7) 1_556 1_555 ?
I1 Sr1 N1 141.41(7) 1_556 3_454 ?
I1 Sr1 N1 72.60(7) 1_556 5_455 ?
I1 Sr1 N1 141.41(7) 1_556 7_554 ?
I1 Sr1 C1 76.846(16) 1_556 1_455 ?
I1 Sr1 C1 76.846(16) 1_556 1_555 ?
I1 Sr1 C1 126.493(16) 1_556 3_454 ?
I1 Sr1 C1 126.493(16) 1_556 3_554 ?
I1 Sr1 I1 107.782(18) 10_454 10_554 ?
I1 Sr1 O1 142.30(14) 10_454 1_555 ?
I1 Sr1 O1 80.69(7) 10_454 3_454 ?
I1 Sr1 O1 80.69(7) 10_454 5_455 ?
I1 Sr1 O1 142.30(14) 10_454 7_554 ?
I1 Sr1 N1 142.30(14) 10_454 1_555 ?
I1 Sr1 N1 80.69(7) 10_454 3_454 ?
I1 Sr1 N1 80.69(7) 10_454 5_455 ?
I1 Sr1 N1 142.30(14) 10_454 7_554 ?
I1 Sr1 C1 66.552(19) 10_454 1_455 ?
I1 Sr1 C1 151.270(19) 10_454 1_555 ?
I1 Sr1 C1 66.552(19) 10_454 3_454 ?
I1 Sr1 C1 151.270(19) 10_454 3_554 ?
I1 Sr1 O1 80.69(7) 10_554 1_555 ?
I1 Sr1 O1 142.30(14) 10_554 3_454 ?
I1 Sr1 O1 142.30(14) 10_554 5_455 ?
I1 Sr1 O1 80.69(7) 10_554 7_554 ?
I1 Sr1 N1 80.69(7) 10_554 1_555 ?
I1 Sr1 N1 142.30(14) 10_554 3_454 ?
I1 Sr1 N1 142.30(14) 10_554 5_455 ?
I1 Sr1 N1 80.69(7) 10_554 7_554 ?
I1 Sr1 C1 151.270(19) 10_554 1_455 ?
I1 Sr1 C1 66.552(19) 10_554 1_555 ?
I1 Sr1 C1 151.270(19) 10_554 3_454 ?
I1 Sr1 C1 66.552(19) 10_554 3_554 ?
O1 Sr1 O1 115.43(18) 1_555 3_454 ?
O1 Sr1 O1 72.29(18) 1_555 5_455 ?
O1 Sr1 O1 74.56(8) 1_555 7_554 ?
O1 Sr1 N1 115.43(18) 1_555 3_454 ?
O1 Sr1 N1 72.29(18) 1_555 5_455 ?
O1 Sr1 N1 74.56(8) 1_555 7_554 ?
O1 Sr1 C1 88.23(13) 1_555 1_455 ?
O1 Sr1 C1 121.83(13) 1_555 3_454 ?
O1 Sr1 C1 66.22(7) 1_555 3_554 ?
O1 Sr1 O1 74.56(8) 3_454 5_455 ?
O1 Sr1 O1 72.29(18) 3_454 7_554 ?
O1 Sr1 N1 115.43(18) 3_454 1_555 ?
O1 Sr1 N1 74.56(8) 3_454 5_455 ?
O1 Sr1 N1 72.29(18) 3_454 7_554 ?
O1 Sr1 C1 66.22(7) 3_454 1_455 ?
O1 Sr1 C1 121.83(13) 3_454 1_555 ?
O1 Sr1 C1 88.23(13) 3_454 3_554 ?
O1 Sr1 O1 115.43(18) 5_455 7_554 ?
O1 Sr1 N1 72.29(18) 5_455 1_555 ?
O1 Sr1 N1 74.56(8) 5_455 3_454 ?
O1 Sr1 N1 115.43(18) 5_455 7_554 ?
O1 Sr1 C1 88.23(13) 5_455 1_555 ?
O1 Sr1 C1 66.22(7) 5_455 3_454 ?
O1 Sr1 C1 121.83(13) 5_455 3_554 ?
O1 Sr1 N1 74.56(8) 7_554 1_555 ?
O1 Sr1 N1 72.29(18) 7_554 3_454 ?
O1 Sr1 N1 115.43(18) 7_554 5_455 ?
O1 Sr1 C1 121.83(13) 7_554 1_455 ?
O1 Sr1 C1 66.22(7) 7_554 1_555 ?
O1 Sr1 C1 88.23(13) 7_554 3_454 ?
N1 Sr1 N1 115.43(18) 1_555 3_454 ?
N1 Sr1 N1 72.29(18) 1_555 5_455 ?
N1 Sr1 N1 74.56(8) 1_555 7_554 ?
N1 Sr1 C1 88.23(13) 1_555 1_455 ?
N1 Sr1 C1 121.83(13) 1_555 3_454 ?
N1 Sr1 C1 66.22(7) 1_555 3_554 ?
N1 Sr1 N1 74.56(8) 3_454 5_455 ?
N1 Sr1 N1 72.29(18) 3_454 7_554 ?
N1 Sr1 C1 66.22(7) 3_454 1_455 ?
N1 Sr1 C1 121.83(13) 3_454 1_555 ?
N1 Sr1 C1 88.23(13) 3_454 3_554 ?
N1 Sr1 N1 115.43(18) 5_455 7_554 ?
N1 Sr1 C1 88.23(13) 5_455 1_555 ?
N1 Sr1 C1 66.22(7) 5_455 3_454 ?
N1 Sr1 C1 121.83(13) 5_455 3_554 ?
N1 Sr1 C1 121.83(13) 7_554 1_455 ?
N1 Sr1 C1 66.22(7) 7_554 1_555 ?
N1 Sr1 C1 88.23(13) 7_554 3_454 ?
C1 Sr1 C1 104.179(10) 1_455 1_555 ?
C1 Sr1 C1 54.883(10) 1_455 3_454 ?
C1 Sr1 C1 132.044(10) 1_455 3_554 ?
C1 Sr1 C1 132.044(10) 1_555 3_454 ?
C1 Sr1 C1 54.883(10) 1_555 3_554 ?
C1 Sr1 C1 104.179(10) 3_454 3_554 ?
Sr1 I1 Sr1 126.292(13) 1_554 1_555 ?
Sr1 I1 Sr1 105.44(3) 1_554 10_454 ?
Sr1 I1 Sr1 105.44(3) 1_554 10_554 ?
Sr1 I1 O1 90.89(4) 1_554 3_454 ?
Sr1 I1 O1 90.89(4) 1_554 7_554 ?
Sr1 I1 O1 91.63(4) 1_554 9_454 ?
Sr1 I1 O1 138.75(4) 1_554 11_454 ?
Sr1 I1 O1 91.63(4) 1_554 13_454 ?
Sr1 I1 O1 138.75(4) 1_554 15_454 ?
Sr1 I1 N1 90.89(4) 1_554 3_454 ?
Sr1 I1 N1 90.89(4) 1_554 7_554 ?
Sr1 I1 N1 91.63(4) 1_554 9_454 ?
Sr1 I1 N1 138.75(4) 1_554 11_454 ?
Sr1 I1 N1 91.63(4) 1_554 13_454 ?
Sr1 I1 N1 138.75(4) 1_554 15_454 ?
Sr1 I1 C1 91.71(3) 1_554 9_454 ?
Sr1 I1 C1 142.00(3) 1_554 11_454 ?
Sr1 I1 Sr1 105.44(3) 1_555 10_454 ?
Sr1 I1 Sr1 105.44(3) 1_555 10_554 ?
Sr1 I1 O1 90.89(4) 1_555 1_554 ?
Sr1 I1 O1 90.89(4) 1_555 5_454 ?
Sr1 I1 O1 138.75(4) 1_555 9_454 ?
Sr1 I1 O1 91.63(4) 1_555 11_454 ?
Sr1 I1 O1 138.75(4) 1_555 13_454 ?
Sr1 I1 O1 91.63(4) 1_555 15_454 ?
Sr1 I1 N1 90.89(4) 1_555 1_554 ?
Sr1 I1 N1 90.89(4) 1_555 5_454 ?
Sr1 I1 N1 138.75(4) 1_555 9_454 ?
Sr1 I1 N1 91.63(4) 1_555 11_454 ?
Sr1 I1 N1 138.75(4) 1_555 13_454 ?
Sr1 I1 N1 91.63(4) 1_555 15_454 ?
Sr1 I1 C1 142.00(3) 1_555 9_454 ?
Sr1 I1 C1 91.71(3) 1_555 11_454 ?
Sr1 I1 Sr1 107.782(18) 10_454 10_554 ?
Sr1 I1 O1 143.98(9) 10_454 1_554 ?
Sr1 I1 O1 98.05(5) 10_454 3_454 ?
Sr1 I1 O1 98.05(5) 10_454 5_454 ?
Sr1 I1 O1 143.98(9) 10_454 7_554 ?
Sr1 I1 O1 74.50(8) 10_454 11_454 ?
Sr1 I1 O1 74.50(8) 10_454 13_454 ?
Sr1 I1 N1 143.98(9) 10_454 1_554 ?
Sr1 I1 N1 98.05(5) 10_454 3_454 ?
Sr1 I1 N1 98.05(5) 10_454 5_454 ?
Sr1 I1 N1 143.98(9) 10_454 7_554 ?
Sr1 I1 N1 74.50(8) 10_454 11_454 ?
Sr1 I1 N1 74.50(8) 10_454 13_454 ?
Sr1 I1 C1 57.759(18) 10_454 9_454 ?
Sr1 I1 C1 57.759(18) 10_454 11_454 ?
Sr1 I1 O1 98.05(5) 10_554 1_554 ?
Sr1 I1 O1 143.98(9) 10_554 3_454 ?
Sr1 I1 O1 143.98(9) 10_554 5_454 ?
Sr1 I1 O1 98.05(5) 10_554 7_554 ?
Sr1 I1 O1 74.50(8) 10_554 9_454 ?
Sr1 I1 O1 74.50(8) 10_554 15_454 ?
Sr1 I1 N1 98.05(5) 10_554 1_554 ?
Sr1 I1 N1 143.98(9) 10_554 3_454 ?
Sr1 I1 N1 143.98(9) 10_554 5_454 ?
Sr1 I1 N1 98.05(5) 10_554 7_554 ?
Sr1 I1 N1 74.50(8) 10_554 9_454 ?
Sr1 I1 N1 74.50(8) 10_554 15_454 ?
Sr1 I1 C1 57.759(18) 10_554 9_454 ?
Sr1 I1 C1 57.759(18) 10_554 11_454 ?
O1 I1 O1 72.76(9) 1_554 3_454 ?
O1 I1 O1 48.89(9) 1_554 5_454 ?
O1 I1 O1 50.30(4) 1_554 7_554 ?
O1 I1 O1 130.31(7) 1_554 9_454 ?
O1 I1 O1 138.06(4) 1_554 11_454 ?
O1 I1 O1 113.53(4) 1_554 13_454 ?
O1 I1 O1 172.54(7) 1_554 15_454 ?
O1 I1 N1 72.76(9) 1_554 3_454 ?
O1 I1 N1 48.89(9) 1_554 5_454 ?
O1 I1 N1 50.30(4) 1_554 7_554 ?
O1 I1 N1 130.31(7) 1_554 9_454 ?
O1 I1 N1 138.06(4) 1_554 11_454 ?
O1 I1 N1 113.53(4) 1_554 13_454 ?
O1 I1 N1 172.54(7) 1_554 15_454 ?
O1 I1 C1 123.25(4) 1_554 9_454 ?
O1 I1 C1 155.42(4) 1_554 11_454 ?
O1 I1 O1 50.30(4) 3_454 5_454 ?
O1 I1 O1 48.89(9) 3_454 7_554 ?
O1 I1 O1 138.06(4) 3_454 9_454 ?
O1 I1 O1 130.31(7) 3_454 11_454 ?
O1 I1 O1 172.54(7) 3_454 13_454 ?
O1 I1 O1 113.53(4) 3_454 15_454 ?
O1 I1 N1 72.76(9) 3_454 1_554 ?
O1 I1 N1 50.30(4) 3_454 5_454 ?
O1 I1 N1 48.89(9) 3_454 7_554 ?
O1 I1 N1 138.06(4) 3_454 9_454 ?
O1 I1 N1 130.31(7) 3_454 11_454 ?
O1 I1 N1 172.54(7) 3_454 13_454 ?
O1 I1 N1 113.53(4) 3_454 15_454 ?
O1 I1 C1 155.42(4) 3_454 9_454 ?
O1 I1 C1 123.25(4) 3_454 11_454 ?
O1 I1 O1 72.76(9) 5_454 7_554 ?
O1 I1 O1 113.53(4) 5_454 9_454 ?
O1 I1 O1 172.54(7) 5_454 11_454 ?
O1 I1 O1 130.31(7) 5_454 13_454 ?
O1 I1 O1 138.06(4) 5_454 15_454 ?
O1 I1 N1 48.89(9) 5_454 1_554 ?
O1 I1 N1 50.30(4) 5_454 3_454 ?
O1 I1 N1 72.76(9) 5_454 7_554 ?
O1 I1 N1 113.53(4) 5_454 9_454 ?
O1 I1 N1 172.54(7) 5_454 11_454 ?
O1 I1 N1 130.31(7) 5_454 13_454 ?
O1 I1 N1 138.06(4) 5_454 15_454 ?
O1 I1 C1 123.25(4) 5_454 9_454 ?
O1 I1 C1 155.42(4) 5_454 11_454 ?
O1 I1 O1 172.54(7) 7_554 9_454 ?
O1 I1 O1 113.53(4) 7_554 11_454 ?
O1 I1 O1 138.06(4) 7_554 13_454 ?
O1 I1 O1 130.31(7) 7_554 15_454 ?
O1 I1 N1 50.30(4) 7_554 1_554 ?
O1 I1 N1 48.89(9) 7_554 3_454 ?
O1 I1 N1 72.76(9) 7_554 5_454 ?
O1 I1 N1 172.54(7) 7_554 9_454 ?
O1 I1 N1 113.53(4) 7_554 11_454 ?
O1 I1 N1 138.06(4) 7_554 13_454 ?
O1 I1 N1 130.31(7) 7_554 15_454 ?
O1 I1 C1 155.42(4) 7_554 9_454 ?
O1 I1 C1 123.25(4) 7_554 11_454 ?
O1 I1 O1 60.52(6) 9_454 11_454 ?
O1 I1 O1 47.83(3) 9_454 15_454 ?
O1 I1 N1 130.31(7) 9_454 1_554 ?
O1 I1 N1 138.06(4) 9_454 3_454 ?
O1 I1 N1 113.53(4) 9_454 5_454 ?
O1 I1 N1 172.54(7) 9_454 7_554 ?
O1 I1 N1 60.52(6) 9_454 11_454 ?
O1 I1 N1 47.83(3) 9_454 15_454 ?
O1 I1 C1 52.43(3) 9_454 11_454 ?
O1 I1 O1 47.83(3) 11_454 13_454 ?
O1 I1 N1 138.06(4) 11_454 1_554 ?
O1 I1 N1 130.31(7) 11_454 3_454 ?
O1 I1 N1 172.54(7) 11_454 5_454 ?
O1 I1 N1 113.53(4) 11_454 7_554 ?
O1 I1 N1 60.52(6) 11_454 9_454 ?
O1 I1 N1 47.83(3) 11_454 13_454 ?
O1 I1 C1 52.43(3) 11_454 9_454 ?
O1 I1 O1 60.52(6) 13_454 15_454 ?
O1 I1 N1 113.53(4) 13_454 1_554 ?
O1 I1 N1 172.54(7) 13_454 3_454 ?
O1 I1 N1 130.31(7) 13_454 5_454 ?
O1 I1 N1 138.06(4) 13_454 7_554 ?
O1 I1 N1 47.83(3) 13_454 11_454 ?
O1 I1 N1 60.52(6) 13_454 15_454 ?
O1 I1 C1 52.43(3) 13_454 11_454 ?
O1 I1 N1 172.54(7) 15_454 1_554 ?
O1 I1 N1 113.53(4) 15_454 3_454 ?
O1 I1 N1 138.06(4) 15_454 5_454 ?
O1 I1 N1 130.31(7) 15_454 7_554 ?
O1 I1 N1 47.83(3) 15_454 9_454 ?
O1 I1 N1 60.52(6) 15_454 13_454 ?
O1 I1 C1 52.43(3) 15_454 9_454 ?
N1 I1 N1 72.76(9) 1_554 3_454 ?
N1 I1 N1 48.89(9) 1_554 5_454 ?
N1 I1 N1 50.30(4) 1_554 7_554 ?
N1 I1 N1 130.31(7) 1_554 9_454 ?
N1 I1 N1 138.06(4) 1_554 11_454 ?
N1 I1 N1 113.53(4) 1_554 13_454 ?
N1 I1 N1 172.54(7) 1_554 15_454 ?
N1 I1 C1 123.25(4) 1_554 9_454 ?
N1 I1 C1 155.42(4) 1_554 11_454 ?
N1 I1 N1 50.30(4) 3_454 5_454 ?
N1 I1 N1 48.89(9) 3_454 7_554 ?
N1 I1 N1 138.06(4) 3_454 9_454 ?
N1 I1 N1 130.31(7) 3_454 11_454 ?
N1 I1 N1 172.54(7) 3_454 13_454 ?
N1 I1 N1 113.53(4) 3_454 15_454 ?
N1 I1 C1 155.42(4) 3_454 9_454 ?
N1 I1 C1 123.25(4) 3_454 11_454 ?
N1 I1 N1 72.76(9) 5_454 7_554 ?
N1 I1 N1 113.53(4) 5_454 9_454 ?
N1 I1 N1 172.54(7) 5_454 11_454 ?
N1 I1 N1 130.31(7) 5_454 13_454 ?
N1 I1 N1 138.06(4) 5_454 15_454 ?
N1 I1 C1 123.25(4) 5_454 9_454 ?
N1 I1 C1 155.42(4) 5_454 11_454 ?
N1 I1 N1 172.54(7) 7_554 9_454 ?
N1 I1 N1 113.53(4) 7_554 11_454 ?
N1 I1 N1 138.06(4) 7_554 13_454 ?
N1 I1 N1 130.31(7) 7_554 15_454 ?
N1 I1 C1 155.42(4) 7_554 9_454 ?
N1 I1 C1 123.25(4) 7_554 11_454 ?
N1 I1 N1 60.52(6) 9_454 11_454 ?
N1 I1 N1 47.83(3) 9_454 15_454 ?
N1 I1 C1 52.43(3) 9_454 11_454 ?
N1 I1 N1 47.83(3) 11_454 13_454 ?
N1 I1 C1 52.43(3) 11_454 9_454 ?
N1 I1 N1 60.52(6) 13_454 15_454 ?
N1 I1 C1 52.43(3) 13_454 11_454 ?
N1 I1 C1 52.43(3) 15_454 9_454 ?
C1 I1 C1 50.285(15) 9_454 11_454 ?
Sr1 O1 Sr1 107.71(9) 1_555 2_555 ?
Sr1 O1 I1 65.37(7) 1_555 1_556 ?
Sr1 O1 I1 85.90(7) 1_555 2_554 ?
Sr1 O1 I1 152.06(7) 1_555 9_546 ?
Sr1 O1 I1 57.97(6) 1_555 10_554 ?
Sr1 O1 O1 82.13(12) 1_555 3_554 ?
Sr1 O1 O1 146.89(12) 1_555 3_555 ?
Sr1 O1 O1 53.86(14) 1_555 5_455 ?
Sr1 O1 O1 126.1(2) 1_555 5_555 ?
Sr1 O1 O1 52.72(7) 1_555 7_554 ?
Sr1 O1 O1 127.28(7) 1_555 7_555 ?
Sr1 O1 N1 82.13(12) 1_555 3_554 ?
Sr1 O1 N1 146.89(12) 1_555 3_555 ?
Sr1 O1 N1 53.86(14) 1_555 5_455 ?
Sr1 O1 N1 126.1(2) 1_555 5_555 ?
Sr1 O1 N1 52.72(7) 1_555 7_554 ?
Sr1 O1 N1 127.28(7) 1_555 7_555 ?
Sr1 O1 C1 126.1(2) 1_555 1_555 ?
Sr1 O1 C1 68.66(6) 1_555 3_554 ?
Sr1 O1 C1 140.57(6) 1_555 3_555 ?
Sr1 O1 I1 85.90(7) 2_555 1_556 ?
Sr1 O1 I1 65.37(7) 2_555 2_554 ?
Sr1 O1 I1 57.97(6) 2_555 9_546 ?
Sr1 O1 I1 152.06(7) 2_555 10_554 ?
Sr1 O1 O1 146.89(12) 2_555 3_554 ?
Sr1 O1 O1 82.13(12) 2_555 3_555 ?
Sr1 O1 O1 53.86(14) 2_555 5_455 ?
Sr1 O1 O1 126.1(2) 2_555 5_555 ?
Sr1 O1 O1 127.28(7) 2_555 7_554 ?
Sr1 O1 O1 52.72(7) 2_555 7_555 ?
Sr1 O1 N1 146.89(12) 2_555 3_554 ?
Sr1 O1 N1 82.13(12) 2_555 3_555 ?
Sr1 O1 N1 53.86(14) 2_555 5_455 ?
Sr1 O1 N1 126.1(2) 2_555 5_555 ?
Sr1 O1 N1 127.28(7) 2_555 7_554 ?
Sr1 O1 N1 52.72(7) 2_555 7_555 ?
Sr1 O1 C1 126.1(2) 2_555 1_555 ?
Sr1 O1 C1 140.57(6) 2_555 3_554 ?
Sr1 O1 C1 68.66(6) 2_555 3_555 ?
I1 O1 I1 131.11(5) 1_556 2_554 ?
I1 O1 I1 130.31(5) 1_556 9_546 ?
I1 O1 I1 66.47(4) 1_556 10_554 ?
I1 O1 O1 125.99(9) 1_556 3_554 ?
I1 O1 O1 84.48(9) 1_556 3_555 ?
I1 O1 O1 65.55(12) 1_556 5_455 ?
I1 O1 O1 114.45(19) 1_556 5_555 ?
I1 O1 O1 115.15(5) 1_556 7_554 ?
I1 O1 O1 64.85(5) 1_556 7_555 ?
I1 O1 N1 125.99(9) 1_556 3_554 ?
I1 O1 N1 84.48(9) 1_556 3_555 ?
I1 O1 N1 65.55(12) 1_556 5_455 ?
I1 O1 N1 114.45(19) 1_556 5_555 ?
I1 O1 N1 115.15(5) 1_556 7_554 ?
I1 O1 N1 64.85(5) 1_556 7_555 ?
I1 O1 C1 114.4(2) 1_556 1_555 ?
I1 O1 C1 122.82(4) 1_556 3_554 ?
I1 O1 C1 75.20(4) 1_556 3_555 ?
I1 O1 I1 66.47(4) 2_554 9_546 ?
I1 O1 I1 130.31(5) 2_554 10_554 ?
I1 O1 O1 84.48(9) 2_554 3_554 ?
I1 O1 O1 125.99(9) 2_554 3_555 ?
I1 O1 O1 65.55(12) 2_554 5_455 ?
I1 O1 O1 114.45(19) 2_554 5_555 ?
I1 O1 O1 64.85(5) 2_554 7_554 ?
I1 O1 O1 115.15(5) 2_554 7_555 ?
I1 O1 N1 84.48(9) 2_554 3_554 ?
I1 O1 N1 125.99(9) 2_554 3_555 ?
I1 O1 N1 65.55(12) 2_554 5_455 ?
I1 O1 N1 114.45(19) 2_554 5_555 ?
I1 O1 N1 64.85(5) 2_554 7_554 ?
I1 O1 N1 115.15(5) 2_554 7_555 ?
I1 O1 C1 114.4(2) 2_554 1_555 ?
I1 O1 C1 75.20(4) 2_554 3_554 ?
I1 O1 C1 122.82(4) 2_554 3_555 ?
I1 O1 I1 145.17(4) 9_546 10_554 ?
I1 O1 O1 98.53(6) 9_546 3_554 ?
I1 O1 O1 59.74(6) 9_546 3_555 ?
I1 O1 O1 107.41(15) 9_546 5_455 ?
I1 O1 O1 72.59(16) 9_546 5_555 ?
I1 O1 O1 113.92(3) 9_546 7_554 ?
I1 O1 O1 66.08(3) 9_546 7_555 ?
I1 O1 N1 98.53(6) 9_546 3_554 ?
I1 O1 N1 59.74(6) 9_546 3_555 ?
I1 O1 N1 107.41(15) 9_546 5_455 ?
I1 O1 N1 72.59(16) 9_546 5_555 ?
I1 O1 N1 113.92(3) 9_546 7_554 ?
I1 O1 N1 66.08(3) 9_546 7_555 ?
I1 O1 C1 72.6(2) 9_546 1_555 ?
I1 O1 C1 106.06(4) 9_546 3_554 ?
I1 O1 C1 61.06(4) 9_546 3_555 ?
I1 O1 O1 59.74(6) 10_554 3_554 ?
I1 O1 O1 98.53(6) 10_554 3_555 ?
I1 O1 O1 107.41(15) 10_554 5_455 ?
I1 O1 O1 72.59(16) 10_554 5_555 ?
I1 O1 O1 66.08(3) 10_554 7_554 ?
I1 O1 O1 113.92(3) 10_554 7_555 ?
I1 O1 N1 59.74(6) 10_554 3_554 ?
I1 O1 N1 98.53(6) 10_554 3_555 ?
I1 O1 N1 107.41(15) 10_554 5_455 ?
I1 O1 N1 72.59(16) 10_554 5_555 ?
I1 O1 N1 66.08(3) 10_554 7_554 ?
I1 O1 N1 113.92(3) 10_554 7_555 ?
I1 O1 C1 72.6(2) 10_554 1_555 ?
I1 O1 C1 61.06(4) 10_554 3_554 ?
I1 O1 C1 106.06(4) 10_554 3_555 ?
O1 O1 O1 107.13(7) 3_554 3_555 ?
O1 O1 O1 126.4(2) 3_554 5_455 ?
O1 O1 O1 53.56(16) 3_554 5_555 ?
O1 O1 O1 143.56(8) 3_554 7_555 ?
O1 O1 N1 107.13(7) 3_554 3_555 ?
O1 O1 N1 126.4(2) 3_554 5_455 ?
O1 O1 N1 53.56(16) 3_554 5_555 ?
O1 O1 N1 143.56(8) 3_554 7_555 ?
O1 O1 C1 53.6(2) 3_554 1_555 ?
O1 O1 C1 123.30(6) 3_554 3_555 ?
O1 O1 O1 126.4(2) 3_555 5_455 ?
O1 O1 O1 53.56(16) 3_555 5_555 ?
O1 O1 O1 143.56(8) 3_555 7_554 ?
O1 O1 N1 107.13(7) 3_555 3_554 ?
O1 O1 N1 126.4(2) 3_555 5_455 ?
O1 O1 N1 53.56(16) 3_555 5_555 ?
O1 O1 N1 143.56(8) 3_555 7_554 ?
O1 O1 C1 53.6(2) 3_555 1_555 ?
O1 O1 C1 123.30(6) 3_555 3_554 ?
O1 O1 O1 180.0(3) 5_455 5_555 ?
O1 O1 O1 90.00(16) 5_455 7_554 ?
O1 O1 O1 90.00(16) 5_455 7_555 ?
O1 O1 N1 126.4(2) 5_455 3_554 ?
O1 O1 N1 126.4(2) 5_455 3_555 ?
O1 O1 N1 180.0(3) 5_455 5_555 ?
O1 O1 N1 90.00(16) 5_455 7_554 ?
O1 O1 N1 90.00(16) 5_455 7_555 ?
O1 O1 C1 180.0(4) 5_455 1_555 ?
O1 O1 C1 110.26(15) 5_455 3_554 ?
O1 O1 C1 110.26(15) 5_455 3_555 ?
O1 O1 O1 90.00(19) 5_555 7_554 ?
O1 O1 O1 90.00(19) 5_555 7_555 ?
O1 O1 N1 53.56(16) 5_555 3_554 ?
O1 O1 N1 53.56(16) 5_555 3_555 ?
O1 O1 N1 180.0(3) 5_555 5_455 ?
O1 O1 N1 90.00(19) 5_555 7_554 ?
O1 O1 N1 90.00(19) 5_555 7_555 ?
O1 O1 C1 69.74(16) 5_555 3_554 ?
O1 O1 C1 69.74(16) 5_555 3_555 ?
O1 O1 O1 180.000 7_554 7_555 ?
O1 O1 N1 143.56(8) 7_554 3_555 ?
O1 O1 N1 90.00(16) 7_554 5_455 ?
O1 O1 N1 90.00(19) 7_554 5_555 ?
O1 O1 N1 180.000 7_554 7_555 ?
O1 O1 C1 90.0(2) 7_554 1_555 ?
O1 O1 C1 159.74(4) 7_554 3_555 ?
O1 O1 N1 143.56(8) 7_555 3_554 ?
O1 O1 N1 90.00(16) 7_555 5_455 ?
O1 O1 N1 90.00(19) 7_555 5_555 ?
O1 O1 N1 180.000 7_555 7_554 ?
O1 O1 C1 90.0(2) 7_555 1_555 ?
O1 O1 C1 159.74(4) 7_555 3_554 ?
N1 O1 N1 107.13(7) 3_554 3_555 ?
N1 O1 N1 126.4(2) 3_554 5_455 ?
N1 O1 N1 53.56(16) 3_554 5_555 ?
N1 O1 N1 143.56(8) 3_554 7_555 ?
N1 O1 C1 53.6(2) 3_554 1_555 ?
N1 O1 C1 123.30(6) 3_554 3_555 ?
N1 O1 N1 126.4(2) 3_555 5_455 ?
N1 O1 N1 53.56(16) 3_555 5_555 ?
N1 O1 N1 143.56(8) 3_555 7_554 ?
N1 O1 C1 53.6(2) 3_555 1_555 ?
N1 O1 C1 123.30(6) 3_555 3_554 ?
N1 O1 N1 180.0(3) 5_455 5_555 ?
N1 O1 N1 90.00(16) 5_455 7_554 ?
N1 O1 N1 90.00(16) 5_455 7_555 ?
N1 O1 C1 180.0(4) 5_455 1_555 ?
N1 O1 C1 110.26(15) 5_455 3_554 ?
N1 O1 C1 110.26(15) 5_455 3_555 ?
N1 O1 N1 90.00(19) 5_555 7_554 ?
N1 O1 N1 90.00(19) 5_555 7_555 ?
N1 O1 C1 69.74(16) 5_555 3_554 ?
N1 O1 C1 69.74(16) 5_555 3_555 ?
N1 O1 N1 180.000 7_554 7_555 ?
N1 O1 C1 90.0(2) 7_554 1_555 ?
N1 O1 C1 159.74(4) 7_554 3_555 ?
N1 O1 C1 90.0(2) 7_555 1_555 ?
N1 O1 C1 159.74(4) 7_555 3_554 ?
C1 O1 C1 69.7(2) 1_555 3_554 ?
C1 O1 C1 69.7(2) 1_555 3_555 ?
C1 O1 C1 139.48(4) 3_554 3_555 ?
Sr1 N1 Sr1 107.71(9) 1_555 2_555 ?
Sr1 N1 I1 65.37(7) 1_555 1_556 ?
Sr1 N1 I1 85.90(7) 1_555 2_554 ?
Sr1 N1 I1 152.06(7) 1_555 9_546 ?
Sr1 N1 I1 57.97(6) 1_555 10_554 ?
Sr1 N1 O1 82.13(12) 1_555 3_554 ?
Sr1 N1 O1 146.89(12) 1_555 3_555 ?
Sr1 N1 O1 53.86(14) 1_555 5_455 ?
Sr1 N1 O1 126.1(2) 1_555 5_555 ?
Sr1 N1 O1 52.72(7) 1_555 7_554 ?
Sr1 N1 O1 127.28(7) 1_555 7_555 ?
Sr1 N1 N1 82.13(12) 1_555 3_554 ?
Sr1 N1 N1 146.89(12) 1_555 3_555 ?
Sr1 N1 N1 53.86(14) 1_555 5_455 ?
Sr1 N1 N1 126.1(2) 1_555 5_555 ?
Sr1 N1 N1 52.72(7) 1_555 7_554 ?
Sr1 N1 N1 127.28(7) 1_555 7_555 ?
Sr1 N1 C1 126.1(2) 1_555 1_555 ?
Sr1 N1 C1 68.66(6) 1_555 3_554 ?
Sr1 N1 C1 140.57(6) 1_555 3_555 ?
Sr1 N1 I1 85.90(7) 2_555 1_556 ?
Sr1 N1 I1 65.37(7) 2_555 2_554 ?
Sr1 N1 I1 57.97(6) 2_555 9_546 ?
Sr1 N1 I1 152.06(7) 2_555 10_554 ?
Sr1 N1 O1 146.89(12) 2_555 3_554 ?
Sr1 N1 O1 82.13(12) 2_555 3_555 ?
Sr1 N1 O1 53.86(14) 2_555 5_455 ?
Sr1 N1 O1 126.1(2) 2_555 5_555 ?
Sr1 N1 O1 127.28(7) 2_555 7_554 ?
Sr1 N1 O1 52.72(7) 2_555 7_555 ?
Sr1 N1 N1 146.89(12) 2_555 3_554 ?
Sr1 N1 N1 82.13(12) 2_555 3_555 ?
Sr1 N1 N1 53.86(14) 2_555 5_455 ?
Sr1 N1 N1 126.1(2) 2_555 5_555 ?
Sr1 N1 N1 127.28(7) 2_555 7_554 ?
Sr1 N1 N1 52.72(7) 2_555 7_555 ?
Sr1 N1 C1 126.1(2) 2_555 1_555 ?
Sr1 N1 C1 140.57(6) 2_555 3_554 ?
Sr1 N1 C1 68.66(6) 2_555 3_555 ?
I1 N1 I1 131.11(5) 1_556 2_554 ?
I1 N1 I1 130.31(5) 1_556 9_546 ?
I1 N1 I1 66.47(4) 1_556 10_554 ?
I1 N1 O1 125.99(9) 1_556 3_554 ?
I1 N1 O1 84.48(9) 1_556 3_555 ?
I1 N1 O1 65.55(12) 1_556 5_455 ?
I1 N1 O1 114.45(19) 1_556 5_555 ?
I1 N1 O1 115.15(5) 1_556 7_554 ?
I1 N1 O1 64.85(5) 1_556 7_555 ?
I1 N1 N1 125.99(9) 1_556 3_554 ?
I1 N1 N1 84.48(9) 1_556 3_555 ?
I1 N1 N1 65.55(12) 1_556 5_455 ?
I1 N1 N1 114.45(19) 1_556 5_555 ?
I1 N1 N1 115.15(5) 1_556 7_554 ?
I1 N1 N1 64.85(5) 1_556 7_555 ?
I1 N1 C1 114.4(2) 1_556 1_555 ?
I1 N1 C1 122.82(4) 1_556 3_554 ?
I1 N1 C1 75.20(4) 1_556 3_555 ?
I1 N1 I1 66.47(4) 2_554 9_546 ?
I1 N1 I1 130.31(5) 2_554 10_554 ?
I1 N1 O1 84.48(9) 2_554 3_554 ?
I1 N1 O1 125.99(9) 2_554 3_555 ?
I1 N1 O1 65.55(12) 2_554 5_455 ?
I1 N1 O1 114.45(19) 2_554 5_555 ?
I1 N1 O1 64.85(5) 2_554 7_554 ?
I1 N1 O1 115.15(5) 2_554 7_555 ?
I1 N1 N1 84.48(9) 2_554 3_554 ?
I1 N1 N1 125.99(9) 2_554 3_555 ?
I1 N1 N1 65.55(12) 2_554 5_455 ?
I1 N1 N1 114.45(19) 2_554 5_555 ?
I1 N1 N1 64.85(5) 2_554 7_554 ?
I1 N1 N1 115.15(5) 2_554 7_555 ?
I1 N1 C1 114.4(2) 2_554 1_555 ?
I1 N1 C1 75.20(4) 2_554 3_554 ?
I1 N1 C1 122.82(4) 2_554 3_555 ?
I1 N1 I1 145.17(4) 9_546 10_554 ?
I1 N1 O1 98.53(6) 9_546 3_554 ?
I1 N1 O1 59.74(6) 9_546 3_555 ?
I1 N1 O1 107.41(15) 9_546 5_455 ?
I1 N1 O1 72.59(16) 9_546 5_555 ?
I1 N1 O1 113.92(3) 9_546 7_554 ?
I1 N1 O1 66.08(3) 9_546 7_555 ?
I1 N1 N1 98.53(6) 9_546 3_554 ?
I1 N1 N1 59.74(6) 9_546 3_555 ?
I1 N1 N1 107.41(15) 9_546 5_455 ?
I1 N1 N1 72.59(16) 9_546 5_555 ?
I1 N1 N1 113.92(3) 9_546 7_554 ?
I1 N1 N1 66.08(3) 9_546 7_555 ?
I1 N1 C1 72.6(2) 9_546 1_555 ?
I1 N1 C1 106.06(4) 9_546 3_554 ?
I1 N1 C1 61.06(4) 9_546 3_555 ?
I1 N1 O1 59.74(6) 10_554 3_554 ?
I1 N1 O1 98.53(6) 10_554 3_555 ?
I1 N1 O1 107.41(15) 10_554 5_455 ?
I1 N1 O1 72.59(16) 10_554 5_555 ?
I1 N1 O1 66.08(3) 10_554 7_554 ?
I1 N1 O1 113.92(3) 10_554 7_555 ?
I1 N1 N1 59.74(6) 10_554 3_554 ?
I1 N1 N1 98.53(6) 10_554 3_555 ?
I1 N1 N1 107.41(15) 10_554 5_455 ?
I1 N1 N1 72.59(16) 10_554 5_555 ?
I1 N1 N1 66.08(3) 10_554 7_554 ?
I1 N1 N1 113.92(3) 10_554 7_555 ?
I1 N1 C1 72.6(2) 10_554 1_555 ?
I1 N1 C1 61.06(4) 10_554 3_554 ?
I1 N1 C1 106.06(4) 10_554 3_555 ?
O1 N1 O1 107.13(7) 3_554 3_555 ?
O1 N1 O1 126.4(2) 3_554 5_455 ?
O1 N1 O1 53.56(16) 3_554 5_555 ?
O1 N1 O1 143.56(8) 3_554 7_555 ?
O1 N1 N1 107.13(7) 3_554 3_555 ?
O1 N1 N1 126.4(2) 3_554 5_455 ?
O1 N1 N1 53.56(16) 3_554 5_555 ?
O1 N1 N1 143.56(8) 3_554 7_555 ?
O1 N1 C1 53.6(2) 3_554 1_555 ?
O1 N1 C1 123.30(6) 3_554 3_555 ?
O1 N1 O1 126.4(2) 3_555 5_455 ?
O1 N1 O1 53.56(16) 3_555 5_555 ?
O1 N1 O1 143.56(8) 3_555 7_554 ?
O1 N1 N1 107.13(7) 3_555 3_554 ?
O1 N1 N1 126.4(2) 3_555 5_455 ?
O1 N1 N1 53.56(16) 3_555 5_555 ?
O1 N1 N1 143.56(8) 3_555 7_554 ?
O1 N1 C1 53.6(2) 3_555 1_555 ?
O1 N1 C1 123.30(6) 3_555 3_554 ?
O1 N1 O1 180.0(3) 5_455 5_555 ?
O1 N1 O1 90.00(16) 5_455 7_554 ?
O1 N1 O1 90.00(16) 5_455 7_555 ?
O1 N1 N1 126.4(2) 5_455 3_554 ?
O1 N1 N1 126.4(2) 5_455 3_555 ?
O1 N1 N1 180.0(3) 5_455 5_555 ?
O1 N1 N1 90.00(16) 5_455 7_554 ?
O1 N1 N1 90.00(16) 5_455 7_555 ?
O1 N1 C1 180.0(4) 5_455 1_555 ?
O1 N1 C1 110.26(15) 5_455 3_554 ?
O1 N1 C1 110.26(15) 5_455 3_555 ?
O1 N1 O1 90.00(19) 5_555 7_554 ?
O1 N1 O1 90.00(19) 5_555 7_555 ?
O1 N1 N1 53.56(16) 5_555 3_554 ?
O1 N1 N1 53.56(16) 5_555 3_555 ?
O1 N1 N1 180.0(3) 5_555 5_455 ?
O1 N1 N1 90.00(19) 5_555 7_554 ?
O1 N1 N1 90.00(19) 5_555 7_555 ?
O1 N1 C1 69.74(16) 5_555 3_554 ?
O1 N1 C1 69.74(16) 5_555 3_555 ?
O1 N1 O1 180.000 7_554 7_555 ?
O1 N1 N1 143.56(8) 7_554 3_555 ?
O1 N1 N1 90.00(16) 7_554 5_455 ?
O1 N1 N1 90.00(19) 7_554 5_555 ?
O1 N1 N1 180.000 7_554 7_555 ?
O1 N1 C1 90.0(2) 7_554 1_555 ?
O1 N1 C1 159.74(4) 7_554 3_555 ?
O1 N1 N1 143.56(8) 7_555 3_554 ?
O1 N1 N1 90.00(16) 7_555 5_455 ?
O1 N1 N1 90.00(19) 7_555 5_555 ?
O1 N1 N1 180.000 7_555 7_554 ?
O1 N1 C1 90.0(2) 7_555 1_555 ?
O1 N1 C1 159.74(4) 7_555 3_554 ?
N1 N1 N1 107.13(7) 3_554 3_555 ?
N1 N1 N1 126.4(2) 3_554 5_455 ?
N1 N1 N1 53.56(16) 3_554 5_555 ?
N1 N1 N1 143.56(8) 3_554 7_555 ?
N1 N1 C1 53.6(2) 3_554 1_555 ?
N1 N1 C1 123.30(6) 3_554 3_555 ?
N1 N1 N1 126.4(2) 3_555 5_455 ?
N1 N1 N1 53.56(16) 3_555 5_555 ?
N1 N1 N1 143.56(8) 3_555 7_554 ?
N1 N1 C1 53.6(2) 3_555 1_555 ?
N1 N1 C1 123.30(6) 3_555 3_554 ?
N1 N1 N1 180.0(3) 5_455 5_555 ?
N1 N1 N1 90.00(16) 5_455 7_554 ?
N1 N1 N1 90.00(16) 5_455 7_555 ?
N1 N1 C1 180.0(4) 5_455 1_555 ?
N1 N1 C1 110.26(15) 5_455 3_554 ?
N1 N1 C1 110.26(15) 5_455 3_555 ?
N1 N1 N1 90.00(19) 5_555 7_554 ?
N1 N1 N1 90.00(19) 5_555 7_555 ?
N1 N1 C1 69.74(16) 5_555 3_554 ?
N1 N1 C1 69.74(16) 5_555 3_555 ?
N1 N1 N1 180.000 7_554 7_555 ?
N1 N1 C1 90.0(2) 7_554 1_555 ?
N1 N1 C1 159.74(4) 7_554 3_555 ?
N1 N1 C1 90.0(2) 7_555 1_555 ?
N1 N1 C1 159.74(4) 7_555 3_554 ?
C1 N1 C1 69.7(2) 1_555 3_554 ?
C1 N1 C1 69.7(2) 1_555 3_555 ?
C1 N1 C1 139.48(4) 3_554 3_555 ?
Sr1 C1 Sr1 104.179(10) 1_555 1_655 ?
Sr1 C1 Sr1 75.82(2) 1_555 2_555 ?
Sr1 C1 Sr1 180.00(2) 1_555 2_655 ?
Sr1 C1 I1 124.31(3) 1_555 9_546 ?
Sr1 C1 I1 55.689(17) 1_555 10_554 ?
Sr1 C1 O1 80.84(9) 1_555 3_554 ?
Sr1 C1 O1 134.87(9) 1_555 3_555 ?
Sr1 C1 O1 142.1(3) 1_555 5_555 ?
Sr1 C1 O1 45.13(4) 1_555 7_554 ?
Sr1 C1 O1 99.16(4) 1_555 7_555 ?
Sr1 C1 N1 80.84(9) 1_555 3_554 ?
Sr1 C1 N1 134.87(9) 1_555 3_555 ?
Sr1 C1 N1 142.1(3) 1_555 5_555 ?
Sr1 C1 N1 45.13(4) 1_555 7_554 ?
Sr1 C1 N1 99.16(4) 1_555 7_555 ?
Sr1 C1 C1 62.558(10) 1_555 3_554 ?
Sr1 C1 C1 117.442(10) 1_555 3_555 ?
Sr1 C1 Sr1 180.00(2) 1_655 2_555 ?
Sr1 C1 Sr1 75.82(2) 1_655 2_655 ?
Sr1 C1 I1 124.31(3) 1_655 9_546 ?
Sr1 C1 I1 55.689(17) 1_655 10_554 ?
Sr1 C1 O1 142.1(3) 1_655 1_555 ?
Sr1 C1 O1 45.13(4) 1_655 3_554 ?
Sr1 C1 O1 99.16(4) 1_655 3_555 ?
Sr1 C1 O1 80.84(9) 1_655 7_554 ?
Sr1 C1 O1 134.87(9) 1_655 7_555 ?
Sr1 C1 N1 142.1(3) 1_655 1_555 ?
Sr1 C1 N1 45.13(4) 1_655 3_554 ?
Sr1 C1 N1 99.16(4) 1_655 3_555 ?
Sr1 C1 N1 80.84(9) 1_655 7_554 ?
Sr1 C1 N1 134.87(9) 1_655 7_555 ?
Sr1 C1 C1 62.558(10) 1_655 3_554 ?
Sr1 C1 C1 117.442(10) 1_655 3_555 ?
Sr1 C1 Sr1 104.179(10) 2_555 2_655 ?
Sr1 C1 I1 55.689(17) 2_555 9_546 ?
Sr1 C1 I1 124.31(3) 2_555 10_554 ?
Sr1 C1 O1 134.87(9) 2_555 3_554 ?
Sr1 C1 O1 80.84(9) 2_555 3_555 ?
Sr1 C1 O1 142.1(3) 2_555 5_555 ?
Sr1 C1 O1 99.16(4) 2_555 7_554 ?
Sr1 C1 O1 45.13(4) 2_555 7_555 ?
Sr1 C1 N1 134.87(9) 2_555 3_554 ?
Sr1 C1 N1 80.84(9) 2_555 3_555 ?
Sr1 C1 N1 142.1(3) 2_555 5_555 ?
Sr1 C1 N1 99.16(4) 2_555 7_554 ?
Sr1 C1 N1 45.13(4) 2_555 7_555 ?
Sr1 C1 C1 117.442(10) 2_555 3_554 ?
Sr1 C1 C1 62.558(10) 2_555 3_555 ?
Sr1 C1 I1 55.689(17) 2_655 9_546 ?
Sr1 C1 I1 124.31(3) 2_655 10_554 ?
Sr1 C1 O1 142.1(3) 2_655 1_555 ?
Sr1 C1 O1 99.16(4) 2_655 3_554 ?
Sr1 C1 O1 45.13(4) 2_655 3_555 ?
Sr1 C1 O1 134.87(9) 2_655 7_554 ?
Sr1 C1 O1 80.84(9) 2_655 7_555 ?
Sr1 C1 N1 142.1(3) 2_655 1_555 ?
Sr1 C1 N1 99.16(4) 2_655 3_554 ?
Sr1 C1 N1 45.13(4) 2_655 3_555 ?
Sr1 C1 N1 134.87(9) 2_655 7_554 ?
Sr1 C1 N1 80.84(9) 2_655 7_555 ?
Sr1 C1 C1 117.442(10) 2_655 3_554 ?
Sr1 C1 C1 62.558(10) 2_655 3_555 ?
I1 C1 I1 180.00(3) 9_546 10_554 ?
I1 C1 O1 90.0(2) 9_546 1_555 ?
I1 C1 O1 113.49(4) 9_546 3_554 ?
I1 C1 O1 66.51(4) 9_546 3_555 ?
I1 C1 O1 90.0(2) 9_546 5_555 ?
I1 C1 O1 113.49(4) 9_546 7_554 ?
I1 C1 O1 66.51(4) 9_546 7_555 ?
I1 C1 N1 90.0(2) 9_546 1_555 ?
I1 C1 N1 113.49(4) 9_546 3_554 ?
I1 C1 N1 66.51(4) 9_546 3_555 ?
I1 C1 N1 90.0(2) 9_546 5_555 ?
I1 C1 N1 113.49(4) 9_546 7_554 ?
I1 C1 N1 66.51(4) 9_546 7_555 ?
I1 C1 C1 115.142(16) 9_546 3_554 ?
I1 C1 C1 64.858(16) 9_546 3_555 ?
I1 C1 O1 90.0(2) 10_554 1_555 ?
I1 C1 O1 66.51(4) 10_554 3_554 ?
I1 C1 O1 113.49(4) 10_554 3_555 ?
I1 C1 O1 90.0(2) 10_554 5_555 ?
I1 C1 O1 66.51(4) 10_554 7_554 ?
I1 C1 O1 113.49(4) 10_554 7_555 ?
I1 C1 N1 90.0(2) 10_554 1_555 ?
I1 C1 N1 66.51(4) 10_554 3_554 ?
I1 C1 N1 113.49(4) 10_554 3_555 ?
I1 C1 N1 90.0(2) 10_554 5_555 ?
I1 C1 N1 66.51(4) 10_554 7_554 ?
I1 C1 N1 113.49(4) 10_554 7_555 ?
I1 C1 C1 64.858(16) 10_554 3_554 ?
I1 C1 C1 115.142(16) 10_554 3_555 ?
O1 C1 O1 110.3(3) 1_555 3_554 ?
O1 C1 O1 110.3(3) 1_555 3_555 ?
O1 C1 O1 180.0(7) 1_555 5_555 ?
O1 C1 O1 69.7(2) 1_555 7_554 ?
O1 C1 O1 69.7(2) 1_555 7_555 ?
O1 C1 N1 110.3(3) 1_555 3_554 ?
O1 C1 N1 110.3(3) 1_555 3_555 ?
O1 C1 N1 180.0(7) 1_555 5_555 ?
O1 C1 N1 69.7(2) 1_555 7_554 ?
O1 C1 N1 69.7(2) 1_555 7_555 ?
O1 C1 C1 90.0(2) 1_555 3_554 ?
O1 C1 C1 90.0(2) 1_555 3_555 ?
O1 C1 O1 139.48(4) 3_554 3_555 ?
O1 C1 O1 69.7(2) 3_554 5_555 ?
O1 C1 O1 180.00(8) 3_554 7_555 ?
O1 C1 N1 110.3(3) 3_554 1_555 ?
O1 C1 N1 139.48(4) 3_554 3_555 ?
O1 C1 N1 69.7(2) 3_554 5_555 ?
O1 C1 N1 180.00(8) 3_554 7_555 ?
O1 C1 C1 159.74(4) 3_554 3_555 ?
O1 C1 O1 69.7(2) 3_555 5_555 ?
O1 C1 O1 180.00(8) 3_555 7_554 ?
O1 C1 N1 110.3(3) 3_555 1_555 ?
O1 C1 N1 139.48(4) 3_555 3_554 ?
O1 C1 N1 69.7(2) 3_555 5_555 ?
O1 C1 N1 180.00(8) 3_555 7_554 ?
O1 C1 C1 159.74(4) 3_555 3_554 ?
O1 C1 O1 110.3(3) 5_555 7_554 ?
O1 C1 O1 110.3(3) 5_555 7_555 ?
O1 C1 N1 180.0(7) 5_555 1_555 ?
O1 C1 N1 69.7(2) 5_555 3_554 ?
O1 C1 N1 69.7(2) 5_555 3_555 ?
O1 C1 N1 110.3(3) 5_555 7_554 ?
O1 C1 N1 110.3(3) 5_555 7_555 ?
O1 C1 C1 90.0(2) 5_555 3_554 ?
O1 C1 C1 90.0(2) 5_555 3_555 ?
O1 C1 O1 139.48(4) 7_554 7_555 ?
O1 C1 N1 69.7(2) 7_554 1_555 ?
O1 C1 N1 180.00(8) 7_554 3_555 ?
O1 C1 N1 110.3(3) 7_554 5_555 ?
O1 C1 N1 139.48(4) 7_554 7_555 ?
O1 C1 C1 159.74(4) 7_554 3_555 ?
O1 C1 N1 69.7(2) 7_555 1_555 ?
O1 C1 N1 180.00(8) 7_555 3_554 ?
O1 C1 N1 110.3(3) 7_555 5_555 ?
O1 C1 N1 139.48(4) 7_555 7_554 ?
O1 C1 C1 159.74(4) 7_555 3_554 ?
N1 C1 N1 110.3(3) 1_555 3_554 ?
N1 C1 N1 110.3(3) 1_555 3_555 ?
N1 C1 N1 180.0(7) 1_555 5_555 ?
N1 C1 N1 69.7(2) 1_555 7_554 ?
N1 C1 N1 69.7(2) 1_555 7_555 ?
N1 C1 C1 90.0(2) 1_555 3_554 ?
N1 C1 C1 90.0(2) 1_555 3_555 ?
N1 C1 N1 139.48(4) 3_554 3_555 ?
N1 C1 N1 69.7(2) 3_554 5_555 ?
N1 C1 N1 180.00(8) 3_554 7_555 ?
N1 C1 C1 159.74(4) 3_554 3_555 ?
N1 C1 N1 69.7(2) 3_555 5_555 ?
N1 C1 N1 180.00(8) 3_555 7_554 ?
N1 C1 C1 159.74(4) 3_555 3_554 ?
N1 C1 N1 110.3(3) 5_555 7_554 ?
N1 C1 N1 110.3(3) 5_555 7_555 ?
N1 C1 C1 90.0(2) 5_555 3_554 ?
N1 C1 C1 90.0(2) 5_555 3_555 ?
N1 C1 N1 139.48(4) 7_554 7_555 ?
N1 C1 C1 159.74(4) 7_554 3_555 ?
N1 C1 C1 159.74(4) 7_555 3_554 ?
C1 C1 C1 180.000 3_554 3_555 ?

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

data_BaI(OCN)
_database_code_depnum_ccdc_archive 'CCDC 1977664'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-01-14 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C1 N1 O1, (I), (Ba)'
_chemical_formula_structural     'Ba 1 C 1 I 1 N 1 O 1'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C1 Ba1 I1 N1 O1'
_chemical_formula_weight         306.2485
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
ba 20.33610 3.21600 19.29700 0.27560 10.88800 20.20730 2.69590 167.20200
2.77310 -1.04560 8.46170
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
i 20.14720 4.34700 18.99490 0.38140 7.51380 27.76600 2.27350 66.87760 4.07120
-0.32570 6.83620
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04920 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.03110 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01810 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x,-y,-z
-x,y,-z+1/2
-x,-y,z+1/2
-x,-y,-z
-x,y,z
x,-y,z+1/2
x,y,-z+1/2
x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,-z+1/2

_cell_length_a                   5.69275(2)
_cell_length_b                   13.19368(7)
_cell_length_c                   6.65023(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     499.488(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_exptl_crystal_description       powder
_pd_char_particle_morphology     ?
_pd_char_colour                  white

# The following three fields describe the preparation of the specimen.
# 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             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    109.125
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_source                   'X-ray tube'
_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_type           'Cu Kalpha1'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Germanium
_diffrn_measurement_device_type  StadIP
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 PSD
_diffrn_ambient_temperature      298
_diffrn_detector_type            Mythen1K
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        7659
_pd_meas_2theta_range_min        5.00000
_pd_meas_2theta_range_max        119.87000
_pd_meas_2theta_range_inc        0.015000

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     7
_pd_proc_ls_background_function  numerical
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        3.2320
_pd_proc_ls_prof_wR_factor       4.6908
_pd_proc_ls_prof_wR_expected     4.6338

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       12.8240
_pd_proc_ls_prof_cwR_factor      11.4794
_pd_proc_ls_prof_cwR_expected    11.3399

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            1.0248
_pd_proc_ls_prof_echi2           1.1309
_refine_ls_goodness_of_fit_all   1.0123
_refine_ls_shift/su_max          0.0000

#  Items related to LS refinement

_refine_ls_R_I_factor            3.6598
_refine_ls_number_reflns         234
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        5.0000
_pd_proc_2theta_range_max        119.8700
_pd_proc_2theta_range_inc        0.015000
_pd_proc_wavelength              1.540560

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Ba1 -0.5000 0.11313(9) -0.2500 0.0459(10) 1.00000 Uani Ba
I1 -0.5000 0.22862(9) -0.7500 0.0498(12) 1.00000 Uani I
O1 -0.2229(10) 0.00000 0.00000 0.035(3) 0.50000 Uiso O
N1 -0.2229(10) 0.00000 0.00000 0.035(3) 0.50000 Uiso N
C1 0.00000 0.00000 0.00000 0.024(5) 1.00000 Uiso C


# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 I1 3.6576(7) 1_555 ?
Ba1 I1 3.6576(7) 1_556 ?
Ba1 I1 3.5300(10) 10_454 ?
Ba1 I1 3.5300(10) 10_554 ?
Ba1 O1 2.735(3) 1_555 ?
Ba1 O1 2.735(3) 3_454 ?
Ba1 O1 2.735(3) 5_455 ?
Ba1 O1 2.735(3) 7_554 ?
Ba1 N1 2.735(3) 1_555 ?
Ba1 N1 2.735(3) 3_454 ?
Ba1 N1 2.735(3) 5_455 ?
Ba1 N1 2.735(3) 7_554 ?
Ba1 C1 3.6185(5) 1_455 ?
Ba1 C1 3.6185(5) 1_555 ?
Ba1 C1 3.6185(5) 3_454 ?
Ba1 C1 3.6185(5) 3_554 ?
I1 Ba1 3.6576(7) 1_554 ?
I1 Ba1 3.6576(7) 1_555 ?
I1 Ba1 3.5300(10) 10_454 ?
I1 Ba1 3.5300(10) 10_554 ?
I1 O1 3.788(3) 1_554 ?
I1 O1 3.788(3) 3_454 ?
I1 O1 3.788(3) 5_454 ?
I1 O1 3.788(3) 7_554 ?
I1 N1 3.788(3) 1_554 ?
I1 N1 3.788(3) 3_454 ?
I1 N1 3.788(3) 5_454 ?
I1 N1 3.788(3) 7_554 ?
I1 C1 3.9477(11) 9_454 ?
I1 C1 3.9477(11) 11_454 ?
O1 Ba1 2.735(3) 1_555 ?
O1 Ba1 2.735(3) 2_555 ?
O1 I1 3.788(3) 1_556 ?
O1 I1 3.788(3) 2_554 ?
O1 O1 3.155(8) 5_455 ?
O1 O1 2.538(8) 5_555 ?
O1 O1 3.32511 7_554 ?
O1 O1 3.32511 7_555 ?
O1 N1 3.155(8) 5_455 ?
O1 N1 2.538(8) 5_555 ?
O1 N1 3.32511 7_554 ?
O1 N1 3.32511 7_555 ?
O1 C1 1.269(6) 1_555 ?
O1 C1 3.559(2) 3_554 ?
O1 C1 3.559(2) 3_555 ?
N1 Ba1 2.735(3) 1_555 ?
N1 Ba1 2.735(3) 2_555 ?
N1 I1 3.788(3) 1_556 ?
N1 I1 3.788(3) 2_554 ?
N1 O1 3.155(8) 5_455 ?
N1 O1 2.538(8) 5_555 ?
N1 O1 3.32511 7_554 ?
N1 O1 3.32511 7_555 ?
N1 N1 3.155(8) 5_455 ?
N1 N1 2.538(8) 5_555 ?
N1 N1 3.32511 7_554 ?
N1 N1 3.32511 7_555 ?
N1 C1 1.269(6) 1_555 ?
N1 C1 3.559(2) 3_554 ?
N1 C1 3.559(2) 3_555 ?
C1 Ba1 3.6185(5) 1_555 ?
C1 Ba1 3.6185(5) 1_655 ?
C1 Ba1 3.6185(5) 2_555 ?
C1 Ba1 3.6185(5) 2_655 ?
C1 I1 3.9477(11) 9_546 ?
C1 I1 3.9477(11) 10_554 ?
C1 O1 1.269(6) 1_555 ?
C1 O1 3.559(2) 3_554 ?
C1 O1 3.559(2) 3_555 ?
C1 O1 1.269(6) 5_555 ?
C1 O1 3.559(2) 7_554 ?
C1 O1 3.559(2) 7_555 ?
C1 N1 1.269(6) 1_555 ?
C1 N1 3.559(2) 3_554 ?
C1 N1 3.559(2) 3_555 ?
C1 N1 1.269(6) 5_555 ?
C1 N1 3.559(2) 7_554 ?
C1 N1 3.559(2) 7_555 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Ba1 I1 130.761(15) 1_555 1_556 ?
I1 Ba1 I1 75.735(20) 1_555 10_454 ?
I1 Ba1 I1 75.735(20) 1_555 10_554 ?
I1 Ba1 O1 141.26(9) 1_555 1_555 ?
I1 Ba1 O1 71.02(9) 1_555 3_454 ?
I1 Ba1 O1 141.26(9) 1_555 5_455 ?
I1 Ba1 O1 71.02(9) 1_555 7_554 ?
I1 Ba1 N1 141.26(9) 1_555 1_555 ?
I1 Ba1 N1 71.02(9) 1_555 3_454 ?
I1 Ba1 N1 141.26(9) 1_555 5_455 ?
I1 Ba1 N1 71.02(9) 1_555 7_554 ?
I1 Ba1 C1 126.12(2) 1_555 1_455 ?
I1 Ba1 C1 126.12(2) 1_555 1_555 ?
I1 Ba1 C1 75.77(2) 1_555 3_454 ?
I1 Ba1 C1 75.77(2) 1_555 3_554 ?
I1 Ba1 I1 75.735(20) 1_556 10_454 ?
I1 Ba1 I1 75.735(20) 1_556 10_554 ?
I1 Ba1 O1 71.02(9) 1_556 1_555 ?
I1 Ba1 O1 141.26(9) 1_556 3_454 ?
I1 Ba1 O1 71.02(9) 1_556 5_455 ?
I1 Ba1 O1 141.26(9) 1_556 7_554 ?
I1 Ba1 N1 71.02(9) 1_556 1_555 ?
I1 Ba1 N1 141.26(9) 1_556 3_454 ?
I1 Ba1 N1 71.02(9) 1_556 5_455 ?
I1 Ba1 N1 141.26(9) 1_556 7_554 ?
I1 Ba1 C1 75.77(2) 1_556 1_455 ?
I1 Ba1 C1 75.77(2) 1_556 1_555 ?
I1 Ba1 C1 126.12(2) 1_556 3_454 ?
I1 Ba1 C1 126.12(2) 1_556 3_554 ?
I1 Ba1 I1 107.48(2) 10_454 10_554 ?
I1 Ba1 O1 141.98(17) 10_454 1_555 ?
I1 Ba1 O1 81.82(9) 10_454 3_454 ?
I1 Ba1 O1 81.82(9) 10_454 5_455 ?
I1 Ba1 O1 141.98(17) 10_454 7_554 ?
I1 Ba1 N1 141.98(17) 10_454 1_555 ?
I1 Ba1 N1 81.82(9) 10_454 3_454 ?
I1 Ba1 N1 81.82(9) 10_454 5_455 ?
I1 Ba1 N1 141.98(17) 10_454 7_554 ?
I1 Ba1 C1 67.03(3) 10_454 1_455 ?
I1 Ba1 C1 151.43(3) 10_454 1_555 ?
I1 Ba1 C1 67.03(3) 10_454 3_454 ?
I1 Ba1 C1 151.43(3) 10_454 3_554 ?
I1 Ba1 O1 81.82(9) 10_554 1_555 ?
I1 Ba1 O1 141.98(17) 10_554 3_454 ?
I1 Ba1 O1 141.98(17) 10_554 5_455 ?
I1 Ba1 O1 81.82(9) 10_554 7_554 ?
I1 Ba1 N1 81.82(9) 10_554 1_555 ?
I1 Ba1 N1 141.98(17) 10_554 3_454 ?
I1 Ba1 N1 141.98(17) 10_554 5_455 ?
I1 Ba1 N1 81.82(9) 10_554 7_554 ?
I1 Ba1 C1 151.43(3) 10_554 1_455 ?
I1 Ba1 C1 67.03(3) 10_554 1_555 ?
I1 Ba1 C1 151.43(3) 10_554 3_454 ?
I1 Ba1 C1 67.03(3) 10_554 3_554 ?
O1 Ba1 O1 113.8(2) 1_555 3_454 ?
O1 Ba1 O1 70.4(2) 1_555 5_455 ?
O1 Ba1 O1 74.87(10) 1_555 7_554 ?
O1 Ba1 N1 113.8(2) 1_555 3_454 ?
O1 Ba1 N1 70.4(2) 1_555 5_455 ?
O1 Ba1 N1 74.87(10) 1_555 7_554 ?
O1 Ba1 C1 87.09(16) 1_555 1_455 ?
O1 Ba1 C1 120.52(16) 1_555 3_454 ?
O1 Ba1 C1 66.45(8) 1_555 3_554 ?
O1 Ba1 O1 74.87(10) 3_454 5_455 ?
O1 Ba1 O1 70.4(2) 3_454 7_554 ?
O1 Ba1 N1 113.8(2) 3_454 1_555 ?
O1 Ba1 N1 74.87(10) 3_454 5_455 ?
O1 Ba1 N1 70.4(2) 3_454 7_554 ?
O1 Ba1 C1 66.45(8) 3_454 1_455 ?
O1 Ba1 C1 120.52(16) 3_454 1_555 ?
O1 Ba1 C1 87.09(16) 3_454 3_554 ?
O1 Ba1 O1 113.8(2) 5_455 7_554 ?
O1 Ba1 N1 70.4(2) 5_455 1_555 ?
O1 Ba1 N1 74.87(10) 5_455 3_454 ?
O1 Ba1 N1 113.8(2) 5_455 7_554 ?
O1 Ba1 C1 87.09(16) 5_455 1_555 ?
O1 Ba1 C1 66.45(8) 5_455 3_454 ?
O1 Ba1 C1 120.52(16) 5_455 3_554 ?
O1 Ba1 N1 74.87(10) 7_554 1_555 ?
O1 Ba1 N1 70.4(2) 7_554 3_454 ?
O1 Ba1 N1 113.8(2) 7_554 5_455 ?
O1 Ba1 C1 120.52(16) 7_554 1_455 ?
O1 Ba1 C1 66.45(8) 7_554 1_555 ?
O1 Ba1 C1 87.09(16) 7_554 3_454 ?
N1 Ba1 N1 113.8(2) 1_555 3_454 ?
N1 Ba1 N1 70.4(2) 1_555 5_455 ?
N1 Ba1 N1 74.87(10) 1_555 7_554 ?
N1 Ba1 C1 87.09(16) 1_555 1_455 ?
N1 Ba1 C1 120.52(16) 1_555 3_454 ?
N1 Ba1 C1 66.45(8) 1_555 3_554 ?
N1 Ba1 N1 74.87(10) 3_454 5_455 ?
N1 Ba1 N1 70.4(2) 3_454 7_554 ?
N1 Ba1 C1 66.45(8) 3_454 1_455 ?
N1 Ba1 C1 120.52(16) 3_454 1_555 ?
N1 Ba1 C1 87.09(16) 3_454 3_554 ?
N1 Ba1 N1 113.8(2) 5_455 7_554 ?
N1 Ba1 C1 87.09(16) 5_455 1_555 ?
N1 Ba1 C1 66.45(8) 5_455 3_454 ?
N1 Ba1 C1 120.52(16) 5_455 3_554 ?
N1 Ba1 C1 120.52(16) 7_554 1_455 ?
N1 Ba1 C1 66.45(8) 7_554 1_555 ?
N1 Ba1 C1 87.09(16) 7_554 3_454 ?
C1 Ba1 C1 103.740(11) 1_455 1_555 ?
C1 Ba1 C1 54.704(11) 1_455 3_454 ?
C1 Ba1 C1 131.278(11) 1_455 3_554 ?
C1 Ba1 C1 131.278(11) 1_555 3_454 ?
C1 Ba1 C1 54.704(11) 1_555 3_554 ?
C1 Ba1 C1 103.740(11) 3_454 3_554 ?
Ba1 I1 Ba1 130.761(15) 1_554 1_555 ?
Ba1 I1 Ba1 104.26(3) 1_554 10_454 ?
Ba1 I1 Ba1 104.26(3) 1_554 10_554 ?
Ba1 I1 O1 93.86(6) 1_554 3_454 ?
Ba1 I1 O1 93.86(6) 1_554 7_554 ?
Ba1 I1 N1 93.86(6) 1_554 3_454 ?
Ba1 I1 N1 93.86(6) 1_554 7_554 ?
Ba1 I1 C1 89.71(3) 1_554 9_454 ?
Ba1 I1 C1 139.53(3) 1_554 11_454 ?
Ba1 I1 Ba1 104.26(3) 1_555 10_454 ?
Ba1 I1 Ba1 104.26(3) 1_555 10_554 ?
Ba1 I1 O1 93.86(6) 1_555 1_554 ?
Ba1 I1 O1 93.86(6) 1_555 5_454 ?
Ba1 I1 N1 93.86(6) 1_555 1_554 ?
Ba1 I1 N1 93.86(6) 1_555 5_454 ?
Ba1 I1 C1 139.53(3) 1_555 9_454 ?
Ba1 I1 C1 89.71(3) 1_555 11_454 ?
Ba1 I1 Ba1 107.48(2) 10_454 10_554 ?
Ba1 I1 O1 143.78(12) 10_454 1_554 ?
Ba1 I1 O1 97.77(6) 10_454 3_454 ?
Ba1 I1 O1 97.77(6) 10_454 5_454 ?
Ba1 I1 O1 143.78(12) 10_454 7_554 ?
Ba1 I1 N1 143.78(12) 10_454 1_554 ?
Ba1 I1 N1 97.77(6) 10_454 3_454 ?
Ba1 I1 N1 97.77(6) 10_454 5_454 ?
Ba1 I1 N1 143.78(12) 10_454 7_554 ?
Ba1 I1 C1 57.56(2) 10_454 9_454 ?
Ba1 I1 C1 57.56(2) 10_454 11_454 ?
Ba1 I1 O1 97.77(6) 10_554 1_554 ?
Ba1 I1 O1 143.78(12) 10_554 3_454 ?
Ba1 I1 O1 143.78(12) 10_554 5_454 ?
Ba1 I1 O1 97.77(6) 10_554 7_554 ?
Ba1 I1 N1 97.77(6) 10_554 1_554 ?
Ba1 I1 N1 143.78(12) 10_554 3_454 ?
Ba1 I1 N1 143.78(12) 10_554 5_454 ?
Ba1 I1 N1 97.77(6) 10_554 7_554 ?
Ba1 I1 C1 57.56(2) 10_554 9_454 ?
Ba1 I1 C1 57.56(2) 10_554 11_454 ?
O1 I1 O1 74.46(12) 1_554 3_454 ?
O1 I1 O1 49.22(12) 1_554 5_454 ?
O1 I1 O1 52.06(5) 1_554 7_554 ?
O1 I1 N1 74.46(12) 1_554 3_454 ?
O1 I1 N1 49.22(12) 1_554 5_454 ?
O1 I1 N1 52.06(5) 1_554 7_554 ?
O1 I1 C1 122.50(5) 1_554 9_454 ?
O1 I1 C1 155.10(5) 1_554 11_454 ?
O1 I1 O1 52.06(5) 3_454 5_454 ?
O1 I1 O1 49.22(12) 3_454 7_554 ?
O1 I1 N1 74.46(12) 3_454 1_554 ?
O1 I1 N1 52.06(5) 3_454 5_454 ?
O1 I1 N1 49.22(12) 3_454 7_554 ?
O1 I1 C1 155.10(5) 3_454 9_454 ?
O1 I1 C1 122.50(5) 3_454 11_454 ?
O1 I1 O1 74.46(12) 5_454 7_554 ?
O1 I1 N1 49.22(12) 5_454 1_554 ?
O1 I1 N1 52.06(5) 5_454 3_454 ?
O1 I1 N1 74.46(12) 5_454 7_554 ?
O1 I1 C1 122.50(5) 5_454 9_454 ?
O1 I1 C1 155.10(5) 5_454 11_454 ?
O1 I1 N1 52.06(5) 7_554 1_554 ?
O1 I1 N1 49.22(12) 7_554 3_454 ?
O1 I1 N1 74.46(12) 7_554 5_454 ?
O1 I1 C1 155.10(5) 7_554 9_454 ?
O1 I1 C1 122.50(5) 7_554 11_454 ?
N1 I1 N1 74.46(12) 1_554 3_454 ?
N1 I1 N1 49.22(12) 1_554 5_454 ?
N1 I1 N1 52.06(5) 1_554 7_554 ?
N1 I1 C1 122.50(5) 1_554 9_454 ?
N1 I1 C1 155.10(5) 1_554 11_454 ?
N1 I1 N1 52.06(5) 3_454 5_454 ?
N1 I1 N1 49.22(12) 3_454 7_554 ?
N1 I1 C1 155.10(5) 3_454 9_454 ?
N1 I1 C1 122.50(5) 3_454 11_454 ?
N1 I1 N1 74.46(12) 5_454 7_554 ?
N1 I1 C1 122.50(5) 5_454 9_454 ?
N1 I1 C1 155.10(5) 5_454 11_454 ?
N1 I1 C1 155.10(5) 7_554 9_454 ?
N1 I1 C1 122.50(5) 7_554 11_454 ?
C1 I1 C1 49.81(2) 9_454 11_454 ?
Ba1 O1 Ba1 109.55(11) 1_555 2_555 ?
Ba1 O1 I1 65.93(8) 1_555 1_556 ?
Ba1 O1 I1 85.85(9) 1_555 2_554 ?
Ba1 O1 O1 54.78(17) 1_555 5_455 ?
Ba1 O1 O1 125.2(3) 1_555 5_555 ?
Ba1 O1 O1 52.56(9) 1_555 7_554 ?
Ba1 O1 O1 127.44(9) 1_555 7_555 ?
Ba1 O1 N1 54.78(17) 1_555 5_455 ?
Ba1 O1 N1 125.2(3) 1_555 5_555 ?
Ba1 O1 N1 52.56(9) 1_555 7_554 ?
Ba1 O1 N1 127.44(9) 1_555 7_555 ?
Ba1 O1 C1 125.2(3) 1_555 1_555 ?
Ba1 O1 C1 68.76(8) 1_555 3_554 ?
Ba1 O1 C1 140.68(8) 1_555 3_555 ?
Ba1 O1 I1 85.85(9) 2_555 1_556 ?
Ba1 O1 I1 65.93(8) 2_555 2_554 ?
Ba1 O1 O1 54.78(17) 2_555 5_455 ?
Ba1 O1 O1 125.2(3) 2_555 5_555 ?
Ba1 O1 O1 127.44(9) 2_555 7_554 ?
Ba1 O1 O1 52.56(9) 2_555 7_555 ?
Ba1 O1 N1 54.78(17) 2_555 5_455 ?
Ba1 O1 N1 125.2(3) 2_555 5_555 ?
Ba1 O1 N1 127.44(9) 2_555 7_554 ?
Ba1 O1 N1 52.56(9) 2_555 7_555 ?
Ba1 O1 C1 125.2(3) 2_555 1_555 ?
Ba1 O1 C1 140.68(8) 2_555 3_554 ?
Ba1 O1 C1 68.76(8) 2_555 3_555 ?
I1 O1 I1 130.78(7) 1_556 2_554 ?
I1 O1 O1 65.39(16) 1_556 5_455 ?
I1 O1 O1 114.6(2) 1_556 5_555 ?
I1 O1 O1 116.03(6) 1_556 7_554 ?
I1 O1 O1 63.97(6) 1_556 7_555 ?
I1 O1 N1 65.39(16) 1_556 5_455 ?
I1 O1 N1 114.6(2) 1_556 5_555 ?
I1 O1 N1 116.03(6) 1_556 7_554 ?
I1 O1 N1 63.97(6) 1_556 7_555 ?
I1 O1 C1 114.6(3) 1_556 1_555 ?
I1 O1 C1 123.95(5) 1_556 3_554 ?
I1 O1 C1 74.84(5) 1_556 3_555 ?
I1 O1 O1 65.39(16) 2_554 5_455 ?
I1 O1 O1 114.6(2) 2_554 5_555 ?
I1 O1 O1 63.97(6) 2_554 7_554 ?
I1 O1 O1 116.03(6) 2_554 7_555 ?
I1 O1 N1 65.39(16) 2_554 5_455 ?
I1 O1 N1 114.6(2) 2_554 5_555 ?
I1 O1 N1 63.97(6) 2_554 7_554 ?
I1 O1 N1 116.03(6) 2_554 7_555 ?
I1 O1 C1 114.6(3) 2_554 1_555 ?
I1 O1 C1 74.84(5) 2_554 3_554 ?
I1 O1 C1 123.95(5) 2_554 3_555 ?
O1 O1 O1 180.0(4) 5_455 5_555 ?
O1 O1 O1 90.0(2) 5_455 7_554 ?
O1 O1 O1 90.0(2) 5_455 7_555 ?
O1 O1 N1 180.0(4) 5_455 5_555 ?
O1 O1 N1 90.0(2) 5_455 7_554 ?
O1 O1 N1 90.0(2) 5_455 7_555 ?
O1 O1 C1 180.0(5) 5_455 1_555 ?
O1 O1 C1 110.89(20) 5_455 3_554 ?
O1 O1 C1 110.89(20) 5_455 3_555 ?
O1 O1 O1 90.0(2) 5_555 7_554 ?
O1 O1 O1 90.0(2) 5_555 7_555 ?
O1 O1 N1 180.0(4) 5_555 5_455 ?
O1 O1 N1 90.0(2) 5_555 7_554 ?
O1 O1 N1 90.0(2) 5_555 7_555 ?
O1 O1 C1 69.11(19) 5_555 3_554 ?
O1 O1 C1 69.11(19) 5_555 3_555 ?
O1 O1 O1 180.000 7_554 7_555 ?
O1 O1 N1 90.0(2) 7_554 5_455 ?
O1 O1 N1 90.0(2) 7_554 5_555 ?
O1 O1 N1 180.000 7_554 7_555 ?
O1 O1 C1 90.0(3) 7_554 1_555 ?
O1 O1 C1 159.11(5) 7_554 3_555 ?
O1 O1 N1 90.0(2) 7_555 5_455 ?
O1 O1 N1 90.0(2) 7_555 5_555 ?
O1 O1 N1 180.000 7_555 7_554 ?
O1 O1 C1 90.0(3) 7_555 1_555 ?
O1 O1 C1 159.11(5) 7_555 3_554 ?
N1 O1 N1 180.0(4) 5_455 5_555 ?
N1 O1 N1 90.0(2) 5_455 7_554 ?
N1 O1 N1 90.0(2) 5_455 7_555 ?
N1 O1 C1 180.0(5) 5_455 1_555 ?
N1 O1 C1 110.89(20) 5_455 3_554 ?
N1 O1 C1 110.89(20) 5_455 3_555 ?
N1 O1 N1 90.0(2) 5_555 7_554 ?
N1 O1 N1 90.0(2) 5_555 7_555 ?
N1 O1 C1 69.11(19) 5_555 3_554 ?
N1 O1 C1 69.11(19) 5_555 3_555 ?
N1 O1 N1 180.000 7_554 7_555 ?
N1 O1 C1 90.0(3) 7_554 1_555 ?
N1 O1 C1 159.11(5) 7_554 3_555 ?
N1 O1 C1 90.0(3) 7_555 1_555 ?
N1 O1 C1 159.11(5) 7_555 3_554 ?
C1 O1 C1 69.1(3) 1_555 3_554 ?
C1 O1 C1 69.1(3) 1_555 3_555 ?
C1 O1 C1 138.22(5) 3_554 3_555 ?
Ba1 N1 Ba1 109.55(11) 1_555 2_555 ?
Ba1 N1 I1 65.93(8) 1_555 1_556 ?
Ba1 N1 I1 85.85(9) 1_555 2_554 ?
Ba1 N1 O1 54.78(17) 1_555 5_455 ?
Ba1 N1 O1 125.2(3) 1_555 5_555 ?
Ba1 N1 O1 52.56(9) 1_555 7_554 ?
Ba1 N1 O1 127.44(9) 1_555 7_555 ?
Ba1 N1 N1 54.78(17) 1_555 5_455 ?
Ba1 N1 N1 125.2(3) 1_555 5_555 ?
Ba1 N1 N1 52.56(9) 1_555 7_554 ?
Ba1 N1 N1 127.44(9) 1_555 7_555 ?
Ba1 N1 C1 125.2(3) 1_555 1_555 ?
Ba1 N1 C1 68.76(8) 1_555 3_554 ?
Ba1 N1 C1 140.68(8) 1_555 3_555 ?
Ba1 N1 I1 85.85(9) 2_555 1_556 ?
Ba1 N1 I1 65.93(8) 2_555 2_554 ?
Ba1 N1 O1 54.78(17) 2_555 5_455 ?
Ba1 N1 O1 125.2(3) 2_555 5_555 ?
Ba1 N1 O1 127.44(9) 2_555 7_554 ?
Ba1 N1 O1 52.56(9) 2_555 7_555 ?
Ba1 N1 N1 54.78(17) 2_555 5_455 ?
Ba1 N1 N1 125.2(3) 2_555 5_555 ?
Ba1 N1 N1 127.44(9) 2_555 7_554 ?
Ba1 N1 N1 52.56(9) 2_555 7_555 ?
Ba1 N1 C1 125.2(3) 2_555 1_555 ?
Ba1 N1 C1 140.68(8) 2_555 3_554 ?
Ba1 N1 C1 68.76(8) 2_555 3_555 ?
I1 N1 I1 130.78(7) 1_556 2_554 ?
I1 N1 O1 65.39(16) 1_556 5_455 ?
I1 N1 O1 114.6(2) 1_556 5_555 ?
I1 N1 O1 116.03(6) 1_556 7_554 ?
I1 N1 O1 63.97(6) 1_556 7_555 ?
I1 N1 N1 65.39(16) 1_556 5_455 ?
I1 N1 N1 114.6(2) 1_556 5_555 ?
I1 N1 N1 116.03(6) 1_556 7_554 ?
I1 N1 N1 63.97(6) 1_556 7_555 ?
I1 N1 C1 114.6(3) 1_556 1_555 ?
I1 N1 C1 123.95(5) 1_556 3_554 ?
I1 N1 C1 74.84(5) 1_556 3_555 ?
I1 N1 O1 65.39(16) 2_554 5_455 ?
I1 N1 O1 114.6(2) 2_554 5_555 ?
I1 N1 O1 63.97(6) 2_554 7_554 ?
I1 N1 O1 116.03(6) 2_554 7_555 ?
I1 N1 N1 65.39(16) 2_554 5_455 ?
I1 N1 N1 114.6(2) 2_554 5_555 ?
I1 N1 N1 63.97(6) 2_554 7_554 ?
I1 N1 N1 116.03(6) 2_554 7_555 ?
I1 N1 C1 114.6(3) 2_554 1_555 ?
I1 N1 C1 74.84(5) 2_554 3_554 ?
I1 N1 C1 123.95(5) 2_554 3_555 ?
O1 N1 O1 180.0(4) 5_455 5_555 ?
O1 N1 O1 90.0(2) 5_455 7_554 ?
O1 N1 O1 90.0(2) 5_455 7_555 ?
O1 N1 N1 180.0(4) 5_455 5_555 ?
O1 N1 N1 90.0(2) 5_455 7_554 ?
O1 N1 N1 90.0(2) 5_455 7_555 ?
O1 N1 C1 180.0(5) 5_455 1_555 ?
O1 N1 C1 110.89(20) 5_455 3_554 ?
O1 N1 C1 110.89(20) 5_455 3_555 ?
O1 N1 O1 90.0(2) 5_555 7_554 ?
O1 N1 O1 90.0(2) 5_555 7_555 ?
O1 N1 N1 180.0(4) 5_555 5_455 ?
O1 N1 N1 90.0(2) 5_555 7_554 ?
O1 N1 N1 90.0(2) 5_555 7_555 ?
O1 N1 C1 69.11(19) 5_555 3_554 ?
O1 N1 C1 69.11(19) 5_555 3_555 ?
O1 N1 O1 180.000 7_554 7_555 ?
O1 N1 N1 90.0(2) 7_554 5_455 ?
O1 N1 N1 90.0(2) 7_554 5_555 ?
O1 N1 N1 180.000 7_554 7_555 ?
O1 N1 C1 90.0(3) 7_554 1_555 ?
O1 N1 C1 159.11(5) 7_554 3_555 ?
O1 N1 N1 90.0(2) 7_555 5_455 ?
O1 N1 N1 90.0(2) 7_555 5_555 ?
O1 N1 N1 180.000 7_555 7_554 ?
O1 N1 C1 90.0(3) 7_555 1_555 ?
O1 N1 C1 159.11(5) 7_555 3_554 ?
N1 N1 N1 180.0(4) 5_455 5_555 ?
N1 N1 N1 90.0(2) 5_455 7_554 ?
N1 N1 N1 90.0(2) 5_455 7_555 ?
N1 N1 C1 180.0(5) 5_455 1_555 ?
N1 N1 C1 110.89(20) 5_455 3_554 ?
N1 N1 C1 110.89(20) 5_455 3_555 ?
N1 N1 N1 90.0(2) 5_555 7_554 ?
N1 N1 N1 90.0(2) 5_555 7_555 ?
N1 N1 C1 69.11(19) 5_555 3_554 ?
N1 N1 C1 69.11(19) 5_555 3_555 ?
N1 N1 N1 180.000 7_554 7_555 ?
N1 N1 C1 90.0(3) 7_554 1_555 ?
N1 N1 C1 159.11(5) 7_554 3_555 ?
N1 N1 C1 90.0(3) 7_555 1_555 ?
N1 N1 C1 159.11(5) 7_555 3_554 ?
C1 N1 C1 69.1(3) 1_555 3_554 ?
C1 N1 C1 69.1(3) 1_555 3_555 ?
C1 N1 C1 138.22(5) 3_554 3_555 ?
Ba1 C1 Ba1 103.740(11) 1_555 1_655 ?
Ba1 C1 Ba1 76.26(2) 1_555 2_555 ?
Ba1 C1 Ba1 180.00(2) 1_555 2_655 ?
Ba1 C1 I1 124.58(4) 1_555 9_546 ?
Ba1 C1 I1 55.42(2) 1_555 10_554 ?
Ba1 C1 O1 81.44(11) 1_555 3_554 ?
Ba1 C1 O1 135.21(11) 1_555 3_555 ?
Ba1 C1 O1 141.87(1) 1_555 5_555 ?
Ba1 C1 O1 98.56(5) 1_555 7_555 ?
Ba1 C1 N1 81.44(11) 1_555 3_554 ?
Ba1 C1 N1 135.21(11) 1_555 3_555 ?
Ba1 C1 N1 141.87(1) 1_555 5_555 ?
Ba1 C1 N1 98.56(5) 1_555 7_555 ?
Ba1 C1 C1 62.648(11) 1_555 3_554 ?
Ba1 C1 C1 117.352(11) 1_555 3_555 ?
Ba1 C1 Ba1 180.00(2) 1_655 2_555 ?
Ba1 C1 Ba1 76.26(2) 1_655 2_655 ?
Ba1 C1 I1 124.58(4) 1_655 9_546 ?
Ba1 C1 I1 55.42(2) 1_655 10_554 ?
Ba1 C1 O1 141.87(1) 1_655 1_555 ?
Ba1 C1 O1 98.56(5) 1_655 3_555 ?
Ba1 C1 O1 81.44(11) 1_655 7_554 ?
Ba1 C1 O1 135.21(11) 1_655 7_555 ?
Ba1 C1 N1 141.87(1) 1_655 1_555 ?
Ba1 C1 N1 98.56(5) 1_655 3_555 ?
Ba1 C1 N1 81.44(11) 1_655 7_554 ?
Ba1 C1 N1 135.21(11) 1_655 7_555 ?
Ba1 C1 C1 62.648(11) 1_655 3_554 ?
Ba1 C1 C1 117.352(11) 1_655 3_555 ?
Ba1 C1 Ba1 103.740(11) 2_555 2_655 ?
Ba1 C1 I1 55.42(2) 2_555 9_546 ?
Ba1 C1 I1 124.58(4) 2_555 10_554 ?
Ba1 C1 O1 135.21(11) 2_555 3_554 ?
Ba1 C1 O1 81.44(11) 2_555 3_555 ?
Ba1 C1 O1 141.87(1) 2_555 5_555 ?
Ba1 C1 O1 98.56(5) 2_555 7_554 ?
Ba1 C1 N1 135.21(11) 2_555 3_554 ?
Ba1 C1 N1 81.44(11) 2_555 3_555 ?
Ba1 C1 N1 141.87(1) 2_555 5_555 ?
Ba1 C1 N1 98.56(5) 2_555 7_554 ?
Ba1 C1 C1 117.352(11) 2_555 3_554 ?
Ba1 C1 C1 62.648(11) 2_555 3_555 ?
Ba1 C1 I1 55.42(2) 2_655 9_546 ?
Ba1 C1 I1 124.58(4) 2_655 10_554 ?
Ba1 C1 O1 141.87(1) 2_655 1_555 ?
Ba1 C1 O1 98.56(5) 2_655 3_554 ?
Ba1 C1 O1 135.21(11) 2_655 7_554 ?
Ba1 C1 O1 81.44(11) 2_655 7_555 ?
Ba1 C1 N1 141.87(1) 2_655 1_555 ?
Ba1 C1 N1 98.56(5) 2_655 3_554 ?
Ba1 C1 N1 135.21(11) 2_655 7_554 ?
Ba1 C1 N1 81.44(11) 2_655 7_555 ?
Ba1 C1 C1 117.352(11) 2_655 3_554 ?
Ba1 C1 C1 62.648(11) 2_655 3_555 ?
I1 C1 I1 180.00(5) 9_546 10_554 ?
I1 C1 O1 90.0(3) 9_546 1_555 ?
I1 C1 O1 113.17(5) 9_546 3_554 ?
I1 C1 O1 66.83(5) 9_546 3_555 ?
I1 C1 O1 90.0(3) 9_546 5_555 ?
I1 C1 O1 113.17(5) 9_546 7_554 ?
I1 C1 O1 66.83(5) 9_546 7_555 ?
I1 C1 N1 90.0(3) 9_546 1_555 ?
I1 C1 N1 113.17(5) 9_546 3_554 ?
I1 C1 N1 66.83(5) 9_546 3_555 ?
I1 C1 N1 90.0(3) 9_546 5_555 ?
I1 C1 N1 113.17(5) 9_546 7_554 ?
I1 C1 N1 66.83(5) 9_546 7_555 ?
I1 C1 C1 114.91(2) 9_546 3_554 ?
I1 C1 C1 65.09(2) 9_546 3_555 ?
I1 C1 O1 90.0(3) 10_554 1_555 ?
I1 C1 O1 66.83(5) 10_554 3_554 ?
I1 C1 O1 113.17(5) 10_554 3_555 ?
I1 C1 O1 90.0(3) 10_554 5_555 ?
I1 C1 O1 66.83(5) 10_554 7_554 ?
I1 C1 O1 113.17(5) 10_554 7_555 ?
I1 C1 N1 90.0(3) 10_554 1_555 ?
I1 C1 N1 66.83(5) 10_554 3_554 ?
I1 C1 N1 113.17(5) 10_554 3_555 ?
I1 C1 N1 90.0(3) 10_554 5_555 ?
I1 C1 N1 66.83(5) 10_554 7_554 ?
I1 C1 N1 113.17(5) 10_554 7_555 ?
I1 C1 C1 65.09(2) 10_554 3_554 ?
I1 C1 C1 114.91(2) 10_554 3_555 ?
O1 C1 O1 110.9(4) 1_555 3_554 ?
O1 C1 O1 110.9(4) 1_555 3_555 ?
O1 C1 O1 180.0(8) 1_555 5_555 ?
O1 C1 O1 69.1(3) 1_555 7_554 ?
O1 C1 O1 69.1(3) 1_555 7_555 ?
O1 C1 N1 110.9(4) 1_555 3_554 ?
O1 C1 N1 110.9(4) 1_555 3_555 ?
O1 C1 N1 180.0(8) 1_555 5_555 ?
O1 C1 N1 69.1(3) 1_555 7_554 ?
O1 C1 N1 69.1(3) 1_555 7_555 ?
O1 C1 C1 90.0(3) 1_555 3_554 ?
O1 C1 C1 90.0(3) 1_555 3_555 ?
O1 C1 O1 138.22(5) 3_554 3_555 ?
O1 C1 O1 69.1(3) 3_554 5_555 ?
O1 C1 O1 179.97(10) 3_554 7_555 ?
O1 C1 N1 110.9(4) 3_554 1_555 ?
O1 C1 N1 138.22(5) 3_554 3_555 ?
O1 C1 N1 69.1(3) 3_554 5_555 ?
O1 C1 N1 179.97(10) 3_554 7_555 ?
O1 C1 C1 159.11(5) 3_554 3_555 ?
O1 C1 O1 69.1(3) 3_555 5_555 ?
O1 C1 O1 179.97(10) 3_555 7_554 ?
O1 C1 N1 110.9(4) 3_555 1_555 ?
O1 C1 N1 138.22(5) 3_555 3_554 ?
O1 C1 N1 69.1(3) 3_555 5_555 ?
O1 C1 N1 179.97(10) 3_555 7_554 ?
O1 C1 C1 159.11(5) 3_555 3_554 ?
O1 C1 O1 110.9(4) 5_555 7_554 ?
O1 C1 O1 110.9(4) 5_555 7_555 ?
O1 C1 N1 180.0(8) 5_555 1_555 ?
O1 C1 N1 69.1(3) 5_555 3_554 ?
O1 C1 N1 69.1(3) 5_555 3_555 ?
O1 C1 N1 110.9(4) 5_555 7_554 ?
O1 C1 N1 110.9(4) 5_555 7_555 ?
O1 C1 C1 90.0(3) 5_555 3_554 ?
O1 C1 C1 90.0(3) 5_555 3_555 ?
O1 C1 O1 138.22(5) 7_554 7_555 ?
O1 C1 N1 69.1(3) 7_554 1_555 ?
O1 C1 N1 179.97(10) 7_554 3_555 ?
O1 C1 N1 110.9(4) 7_554 5_555 ?
O1 C1 N1 138.22(5) 7_554 7_555 ?
O1 C1 C1 159.11(5) 7_554 3_555 ?
O1 C1 N1 69.1(3) 7_555 1_555 ?
O1 C1 N1 179.97(10) 7_555 3_554 ?
O1 C1 N1 110.9(4) 7_555 5_555 ?
O1 C1 N1 138.22(5) 7_555 7_554 ?
O1 C1 C1 159.11(5) 7_555 3_554 ?
N1 C1 N1 110.9(4) 1_555 3_554 ?
N1 C1 N1 110.9(4) 1_555 3_555 ?
N1 C1 N1 180.0(8) 1_555 5_555 ?
N1 C1 N1 69.1(3) 1_555 7_554 ?
N1 C1 N1 69.1(3) 1_555 7_555 ?
N1 C1 C1 90.0(3) 1_555 3_554 ?
N1 C1 C1 90.0(3) 1_555 3_555 ?
N1 C1 N1 138.22(5) 3_554 3_555 ?
N1 C1 N1 69.1(3) 3_554 5_555 ?
N1 C1 N1 179.97(10) 3_554 7_555 ?
N1 C1 C1 159.11(5) 3_554 3_555 ?
N1 C1 N1 69.1(3) 3_555 5_555 ?
N1 C1 N1 179.97(10) 3_555 7_554 ?
N1 C1 C1 159.11(5) 3_555 3_554 ?
N1 C1 N1 110.9(4) 5_555 7_554 ?
N1 C1 N1 110.9(4) 5_555 7_555 ?
N1 C1 C1 90.0(3) 5_555 3_554 ?
N1 C1 C1 90.0(3) 5_555 3_555 ?
N1 C1 N1 138.22(5) 7_554 7_555 ?
N1 C1 C1 159.11(5) 7_554 3_555 ?
N1 C1 C1 159.11(5) 7_555 3_554 ?
C1 C1 C1 180.000 3_554 3_555 ?

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


# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
_exptl_crystal_colour            White
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BaI(OCN)P
_database_code_depnum_ccdc_archive 'CCDC 1994365'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-04-02 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C1 N1 O1, 1(I), 1(Ba)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C1 Ba1 I1 N1 O1'
_chemical_formula_weight         306.2485
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
ba 20.33610 3.21600 19.29700 0.27560 10.88800 20.20730 2.69590 167.20200
2.77310 -1.04560 8.46170
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
i 20.14720 4.34700 18.99490 0.38140 7.51380 27.76600 2.27350 66.87760 4.07120
-0.32570 6.83620
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04920 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.03110 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01810 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x+1/2,-y,z+1/2
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x,-y+1/2,z
x+1/2,y,-z+1/2

_cell_length_a                   8.54524(4)
_cell_length_b                   4.74622(2)
_cell_length_c                   11.60133(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     470.523(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_exptl_crystal_description       powder
_pd_char_particle_morphology     ?
_pd_char_colour                  white

# The following three fields describe the preparation of the specimen.
# 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             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    115.843
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_source                   'X-ray tube'
_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_type           'Cu Kalpha1'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Germanium
_diffrn_measurement_device_type  StadIP
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 PSD
_diffrn_ambient_temperature      298
_diffrn_detector_type            Mythen1K
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        7659
_pd_meas_2theta_range_min        5.00000
_pd_meas_2theta_range_max        119.87000
_pd_meas_2theta_range_inc        0.015000

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     7
_pd_proc_ls_background_function  numerical
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        2.0357
_pd_proc_ls_prof_wR_factor       2.8682
_pd_proc_ls_prof_wR_expected     2.7095

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       7.6534
_pd_proc_ls_prof_cwR_factor      6.9865
_pd_proc_ls_prof_cwR_expected    6.5999

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            1.1206
_pd_proc_ls_prof_echi2           1.1676
_refine_ls_goodness_of_fit_all   1.0586
_refine_ls_shift/su_max          0.0000


#  Items related to LS refinement

_refine_ls_R_I_factor            1.2922
_refine_ls_number_reflns         423
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        5.0000
_pd_proc_2theta_range_max        119.8700
_pd_proc_2theta_range_inc        0.015000
_pd_proc_wavelength              1.540560

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Ba1 0.77300(9) -0.2500 -0.34228(9) 0.0354(3) 1.00000 Uiso Ba
I1 0.09288(10) 0.25000 -0.35710(10) 0.0415(4) 1.00000 Uiso I
O1 0.4453(4) -0.2500 -0.3661(4) 0.0404(7) 1.00000 Uiso O
N1 0.3177(5) -0.2500 -0.5561(4) 0.0160(9) 1.00000 Uiso N
C1 0.6205(7) 0.25000 -0.5303(5) 0.0036(10) 1.00000 Uiso C

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 I1 3.6239(9) 1_645 ?
Ba1 I1 3.6239(9) 1_655 ?
Ba1 I1 3.6539(11) 2_544 ?
Ba1 I1 3.6539(11) 2_554 ?
Ba1 I1 3.6711(15) 3_644 ?
Ba1 O1 2.814(4) 1_555 ?
Ba1 O1 2.831(4) 2_544 ?
Ba1 N1 2.761(2) 3_644 ?
Ba1 N1 2.761(2) 3_654 ?
Ba1 C1 3.477(4) 1_545 ?
Ba1 C1 3.477(4) 1_555 ?
Ba1 C1 3.673(6) 3_644 ?
Ba1 C1 3.732(6) 4_655 ?
I1 Ba1 3.6239(9) 1_455 ?
I1 Ba1 3.6239(9) 1_465 ?
I1 Ba1 3.6539(11) 2_444 ?
I1 Ba1 3.6539(11) 2_454 ?
I1 Ba1 3.6711(15) 3_654 ?
I1 O1 3.836(3) 1_555 ?
I1 O1 3.836(3) 1_565 ?
I1 O1 3.732(4) 2_444 ?
I1 O1 3.732(4) 2_454 ?
I1 N1 3.828(4) 1_555 ?
I1 N1 3.828(4) 1_565 ?
I1 N1 3.650(4) 3_554 ?
I1 N1 3.575(5) 4_555 ?
I1 C1 3.652(5) 3_644 ?
I1 C1 3.652(5) 3_654 ?
O1 Ba1 2.814(4) 1_555 ?
O1 Ba1 2.831(4) 2_444 ?
O1 I1 3.836(3) 1_545 ?
O1 I1 3.836(3) 1_555 ?
O1 I1 3.732(4) 2_544 ?
O1 I1 3.732(4) 2_554 ?
O1 N1 2.459(6) 1_555 ?
O1 N1 3.248(4) 3_644 ?
O1 N1 3.248(4) 3_654 ?
O1 C1 3.391(5) 1_545 ?
O1 C1 3.391(5) 1_555 ?
O1 C1 1.327(7) 3_644 ?
N1 Ba1 2.761(2) 3_644 ?
N1 Ba1 2.761(2) 3_654 ?
N1 I1 3.828(4) 1_545 ?
N1 I1 3.828(4) 1_555 ?
N1 I1 3.650(4) 3_544 ?
N1 I1 3.575(5) 4_554 ?
N1 O1 2.459(6) 1_555 ?
N1 O1 3.248(4) 3_644 ?
N1 O1 3.248(4) 3_654 ?
N1 C1 3.524(5) 1_545 ?
N1 C1 3.524(5) 1_555 ?
N1 C1 1.133(7) 3_644 ?
C1 Ba1 3.477(4) 1_555 ?
C1 Ba1 3.477(4) 1_565 ?
C1 Ba1 3.673(6) 3_654 ?
C1 Ba1 3.732(6) 4_654 ?
C1 I1 3.652(5) 3_644 ?
C1 I1 3.652(5) 3_654 ?
C1 O1 3.391(5) 1_555 ?
C1 O1 3.391(5) 1_565 ?
C1 O1 1.327(7) 3_654 ?
C1 N1 3.524(5) 1_555 ?
C1 N1 3.524(5) 1_565 ?
C1 N1 1.133(7) 3_654 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Ba1 I1 81.815(19) 1_645 1_655 ?
I1 Ba1 I1 85.55(4) 1_645 2_544 ?
I1 Ba1 I1 140.63(4) 1_645 2_554 ?
I1 Ba1 I1 73.71(4) 1_645 3_644 ?
I1 Ba1 O1 138.24(13) 1_645 1_555 ?
I1 Ba1 O1 69.40(12) 1_645 2_544 ?
I1 Ba1 N1 68.20(11) 1_645 3_644 ?
I1 Ba1 N1 138.97(11) 1_645 3_654 ?
I1 Ba1 C1 78.81(14) 1_645 1_545 ?
I1 Ba1 C1 134.42(14) 1_645 1_555 ?
I1 Ba1 C1 132.18(19) 1_645 3_644 ?
I1 Ba1 C1 82.07(14) 1_645 4_655 ?
I1 Ba1 I1 140.63(4) 1_655 2_544 ?
I1 Ba1 I1 85.55(4) 1_655 2_554 ?
I1 Ba1 I1 73.71(4) 1_655 3_644 ?
I1 Ba1 O1 138.24(13) 1_655 1_555 ?
I1 Ba1 O1 69.40(12) 1_655 2_544 ?
I1 Ba1 N1 138.97(11) 1_655 3_644 ?
I1 Ba1 N1 68.20(11) 1_655 3_654 ?
I1 Ba1 C1 134.42(14) 1_655 1_545 ?
I1 Ba1 C1 78.81(14) 1_655 1_555 ?
I1 Ba1 C1 132.18(19) 1_655 3_644 ?
I1 Ba1 C1 82.07(14) 1_655 4_655 ?
I1 Ba1 I1 81.00(2) 2_544 2_554 ?
I1 Ba1 I1 137.13(5) 2_544 3_644 ?
I1 Ba1 O1 69.08(10) 2_544 1_555 ?
I1 Ba1 O1 71.24(11) 2_544 2_544 ?
I1 Ba1 N1 66.03(11) 2_544 3_644 ?
I1 Ba1 N1 135.26(11) 2_544 3_654 ?
I1 Ba1 C1 78.23(14) 2_544 1_545 ?
I1 Ba1 C1 133.05(14) 2_544 1_555 ?
I1 Ba1 C1 82.48(14) 2_544 3_644 ?
I1 Ba1 C1 59.26(12) 2_544 4_655 ?
I1 Ba1 I1 137.13(5) 2_554 3_644 ?
I1 Ba1 O1 69.08(10) 2_554 1_555 ?
I1 Ba1 O1 71.24(11) 2_554 2_544 ?
I1 Ba1 N1 135.26(11) 2_554 3_644 ?
I1 Ba1 N1 66.03(11) 2_554 3_654 ?
I1 Ba1 C1 133.05(14) 2_554 1_545 ?
I1 Ba1 C1 78.23(14) 2_554 1_555 ?
I1 Ba1 C1 82.48(14) 2_554 3_644 ?
I1 Ba1 C1 59.26(12) 2_554 4_655 ?
I1 Ba1 O1 102.56(14) 3_644 1_555 ?
I1 Ba1 O1 130.47(18) 3_644 2_544 ?
I1 Ba1 N1 71.46(10) 3_644 3_644 ?
I1 Ba1 N1 71.46(10) 3_644 3_654 ?
I1 Ba1 C1 61.38(11) 3_644 1_545 ?
I1 Ba1 C1 61.38(11) 3_644 1_555 ?
I1 Ba1 C1 84.46(16) 3_644 3_644 ?
I1 Ba1 C1 147.69(20) 3_644 4_655 ?
O1 Ba1 O1 127.0(2) 1_555 2_544 ?
O1 Ba1 N1 71.26(13) 1_555 3_644 ?
O1 Ba1 N1 71.26(13) 1_555 3_654 ?
O1 Ba1 C1 64.24(14) 1_555 1_545 ?
O1 Ba1 C1 64.24(14) 1_555 1_555 ?
O1 Ba1 C1 109.7(2) 1_555 4_655 ?
O1 Ba1 N1 120.7(2) 2_544 3_644 ?
O1 Ba1 N1 120.7(2) 2_544 3_654 ?
O1 Ba1 C1 137.0(3) 2_544 1_545 ?
O1 Ba1 C1 137.0(3) 2_544 1_555 ?
O1 Ba1 C1 145.1(3) 2_544 3_644 ?
N1 Ba1 N1 118.53(7) 3_644 3_654 ?
N1 Ba1 C1 102.33(10) 3_644 1_555 ?
N1 Ba1 C1 64.61(15) 3_644 3_644 ?
N1 Ba1 C1 118.9(2) 3_644 4_655 ?
N1 Ba1 C1 102.33(10) 3_654 1_545 ?
N1 Ba1 C1 64.61(15) 3_654 3_644 ?
N1 Ba1 C1 118.9(2) 3_654 4_655 ?
C1 Ba1 C1 86.09(10) 1_545 1_555 ?
C1 Ba1 C1 53.44(14) 1_545 3_644 ?
C1 Ba1 C1 134.4(3) 1_545 4_655 ?
C1 Ba1 C1 53.44(14) 1_555 3_644 ?
C1 Ba1 C1 134.4(3) 1_555 4_655 ?
C1 Ba1 C1 127.8(3) 3_644 4_655 ?
Ba1 I1 Ba1 81.815(19) 1_455 1_465 ?
Ba1 I1 Ba1 82.09(3) 1_455 2_444 ?
Ba1 I1 Ba1 135.48(3) 1_455 2_454 ?
Ba1 I1 Ba1 106.29(4) 1_455 3_654 ?
Ba1 I1 O1 100.86(9) 1_455 1_555 ?
Ba1 I1 O1 177.04(9) 1_455 1_565 ?
Ba1 I1 O1 45.23(8) 1_455 2_444 ?
Ba1 I1 O1 97.39(8) 1_455 2_454 ?
Ba1 I1 N1 90.07(11) 1_455 1_555 ?
Ba1 I1 N1 144.40(11) 1_455 1_565 ?
Ba1 I1 N1 96.60(12) 1_455 4_555 ?
Ba1 I1 C1 95.58(16) 1_455 3_644 ?
Ba1 I1 C1 161.51(16) 1_455 3_654 ?
Ba1 I1 Ba1 135.48(3) 1_465 2_444 ?
Ba1 I1 Ba1 82.09(3) 1_465 2_454 ?
Ba1 I1 Ba1 106.29(4) 1_465 3_654 ?
Ba1 I1 O1 177.04(9) 1_465 1_555 ?
Ba1 I1 O1 100.86(9) 1_465 1_565 ?
Ba1 I1 O1 97.39(8) 1_465 2_444 ?
Ba1 I1 O1 45.23(8) 1_465 2_454 ?
Ba1 I1 N1 144.40(11) 1_465 1_555 ?
Ba1 I1 N1 90.07(11) 1_465 1_565 ?
Ba1 I1 N1 96.60(12) 1_465 4_555 ?
Ba1 I1 C1 161.51(16) 1_465 3_644 ?
Ba1 I1 C1 95.58(16) 1_465 3_654 ?
Ba1 I1 Ba1 81.00(2) 2_444 2_454 ?
Ba1 I1 Ba1 118.03(5) 2_444 3_654 ?
Ba1 I1 O1 95.07(7) 2_444 1_565 ?
Ba1 I1 O1 96.67(7) 2_444 2_454 ?
Ba1 I1 N1 76.57(11) 2_444 1_555 ?
Ba1 I1 N1 124.96(11) 2_444 1_565 ?
Ba1 I1 N1 125.42(14) 2_444 3_554 ?
Ba1 I1 C1 61.44(12) 2_444 3_644 ?
Ba1 I1 C1 111.47(12) 2_444 3_654 ?
Ba1 I1 Ba1 118.03(5) 2_454 3_654 ?
Ba1 I1 O1 95.07(7) 2_454 1_555 ?
Ba1 I1 O1 96.67(7) 2_454 2_444 ?
Ba1 I1 N1 124.96(11) 2_454 1_555 ?
Ba1 I1 N1 76.57(11) 2_454 1_565 ?
Ba1 I1 N1 125.42(14) 2_454 3_554 ?
Ba1 I1 C1 111.47(12) 2_454 3_644 ?
Ba1 I1 C1 61.44(12) 2_454 3_654 ?
Ba1 I1 O1 74.28(9) 3_654 1_555 ?
Ba1 I1 O1 74.28(9) 3_654 1_565 ?
Ba1 I1 O1 139.88(14) 3_654 2_444 ?
Ba1 I1 O1 139.88(14) 3_654 2_454 ?
Ba1 I1 N1 92.18(12) 3_654 3_554 ?
Ba1 I1 N1 149.47(17) 3_654 4_555 ?
Ba1 I1 C1 56.69(10) 3_654 3_644 ?
Ba1 I1 C1 56.69(10) 3_654 3_654 ?
O1 I1 O1 76.44(6) 1_555 1_565 ?
O1 I1 O1 83.73(13) 1_555 2_444 ?
O1 I1 O1 132.66(13) 1_555 2_454 ?
O1 I1 N1 88.46(9) 1_555 1_565 ?
O1 I1 N1 138.35(17) 1_555 3_554 ?
O1 I1 N1 81.88(14) 1_555 4_555 ?
O1 I1 C1 82.28(9) 1_555 3_654 ?
O1 I1 O1 132.66(13) 1_565 2_444 ?
O1 I1 O1 83.73(13) 1_565 2_454 ?
O1 I1 N1 88.46(9) 1_565 1_555 ?
O1 I1 N1 138.35(17) 1_565 3_554 ?
O1 I1 N1 81.88(14) 1_565 4_555 ?
O1 I1 C1 82.28(9) 1_565 3_644 ?
O1 I1 O1 78.97(8) 2_444 2_454 ?
O1 I1 N1 101.18(17) 2_444 1_555 ?
O1 I1 N1 169.21(17) 2_444 1_565 ?
O1 I1 N1 82.33(14) 2_444 3_554 ?
O1 I1 N1 52.73(11) 2_444 4_555 ?
O1 I1 C1 93.53(19) 2_444 3_644 ?
O1 I1 C1 152.63(19) 2_444 3_654 ?
O1 I1 N1 169.21(17) 2_454 1_555 ?
O1 I1 N1 101.18(17) 2_454 1_565 ?
O1 I1 N1 82.33(14) 2_454 3_554 ?
O1 I1 N1 52.73(11) 2_454 4_555 ?
O1 I1 C1 152.63(19) 2_454 3_644 ?
O1 I1 C1 93.53(19) 2_454 3_654 ?
N1 I1 N1 76.63(8) 1_555 1_565 ?
N1 I1 N1 108.42(16) 1_555 3_554 ?
N1 I1 N1 118.81(19) 1_555 4_555 ?
N1 I1 C1 81.40(10) 1_555 3_654 ?
N1 I1 N1 108.42(16) 1_565 3_554 ?
N1 I1 N1 118.81(19) 1_565 4_555 ?
N1 I1 C1 81.40(10) 1_565 3_644 ?
N1 I1 N1 118.4(2) 3_554 4_555 ?
N1 I1 C1 123.1(2) 3_554 3_644 ?
N1 I1 C1 123.1(2) 3_554 3_654 ?
N1 I1 C1 101.89(20) 4_555 3_644 ?
N1 I1 C1 101.89(20) 4_555 3_654 ?
C1 I1 C1 81.06(10) 3_644 3_654 ?
Ba1 O1 Ba1 115.71(12) 1_555 2_444 ?
Ba1 O1 I1 141.14(4) 1_555 1_545 ?
Ba1 O1 I1 141.14(4) 1_555 1_555 ?
Ba1 O1 I1 66.14(9) 1_555 2_544 ?
Ba1 O1 I1 66.14(9) 1_555 2_554 ?
Ba1 O1 N1 122.0(2) 1_555 1_555 ?
Ba1 O1 N1 53.61(11) 1_555 3_644 ?
Ba1 O1 N1 53.61(11) 1_555 3_654 ?
Ba1 O1 C1 67.41(14) 1_555 1_545 ?
Ba1 O1 C1 67.41(14) 1_555 1_555 ?
Ba1 O1 C1 120.7(5) 1_555 3_644 ?
Ba1 O1 I1 64.43(10) 2_444 1_545 ?
Ba1 O1 I1 64.43(10) 2_444 1_555 ?
Ba1 O1 I1 65.37(11) 2_444 2_544 ?
Ba1 O1 I1 65.37(11) 2_444 2_554 ?
Ba1 O1 N1 122.3(3) 2_444 1_555 ?
Ba1 O1 N1 124.17(18) 2_444 3_644 ?
Ba1 O1 N1 124.17(18) 2_444 3_654 ?
Ba1 O1 C1 135.2(2) 2_444 1_545 ?
Ba1 O1 C1 135.2(2) 2_444 1_555 ?
Ba1 O1 C1 123.6(5) 2_444 3_644 ?
I1 O1 I1 76.44(6) 1_545 1_555 ?
I1 O1 I1 81.55(7) 1_545 2_544 ?
I1 O1 I1 129.78(7) 1_545 2_554 ?
I1 O1 N1 71.11(18) 1_545 1_555 ?
I1 O1 N1 92.58(13) 1_545 3_644 ?
I1 O1 N1 161.67(13) 1_545 3_654 ?
I1 O1 C1 85.93(16) 1_545 1_545 ?
I1 O1 C1 142.64(16) 1_545 1_555 ?
I1 O1 C1 72.1(4) 1_545 3_644 ?
I1 O1 I1 129.78(7) 1_555 2_544 ?
I1 O1 I1 81.55(7) 1_555 2_554 ?
I1 O1 N1 71.11(18) 1_555 1_555 ?
I1 O1 N1 161.67(13) 1_555 3_644 ?
I1 O1 N1 92.58(13) 1_555 3_654 ?
I1 O1 C1 142.64(16) 1_555 1_545 ?
I1 O1 C1 85.93(16) 1_555 1_555 ?
I1 O1 C1 72.1(4) 1_555 3_644 ?
I1 O1 I1 78.97(8) 2_544 2_554 ?
I1 O1 N1 140.5(2) 2_544 1_555 ?
I1 O1 N1 61.15(12) 2_544 3_644 ?
I1 O1 N1 116.54(12) 2_544 3_654 ?
I1 O1 C1 78.21(16) 2_544 1_545 ?
I1 O1 C1 133.28(16) 2_544 1_555 ?
I1 O1 C1 140.5(4) 2_544 3_644 ?
I1 O1 N1 140.5(2) 2_554 1_555 ?
I1 O1 N1 116.54(12) 2_554 3_644 ?
I1 O1 N1 61.15(12) 2_554 3_654 ?
I1 O1 C1 133.28(16) 2_554 1_545 ?
I1 O1 C1 78.21(16) 2_554 1_555 ?
I1 O1 C1 140.5(4) 2_554 3_644 ?
N1 O1 N1 91.6(2) 1_555 3_644 ?
N1 O1 N1 91.6(2) 1_555 3_654 ?
N1 O1 C1 72.1(2) 1_555 1_545 ?
N1 O1 C1 72.1(2) 1_555 1_555 ?
N1 O1 N1 93.89(10) 3_644 3_654 ?
N1 O1 C1 94.58(12) 3_644 1_555 ?
N1 O1 C1 90.7(4) 3_644 3_644 ?
N1 O1 C1 94.58(12) 3_654 1_545 ?
N1 O1 C1 90.7(4) 3_654 3_644 ?
C1 O1 C1 88.81(12) 1_545 1_555 ?
C1 O1 C1 71.2(4) 1_545 3_644 ?
C1 O1 C1 71.2(4) 1_555 3_644 ?
Ba1 N1 Ba1 118.53(7) 3_644 3_654 ?
Ba1 N1 I1 65.40(8) 3_644 1_545 ?
Ba1 N1 I1 130.51(8) 3_644 1_555 ?
Ba1 N1 I1 67.19(9) 3_644 3_544 ?
Ba1 N1 I1 69.08(9) 3_644 4_554 ?
Ba1 N1 O1 120.5(2) 3_644 1_555 ?
Ba1 N1 O1 55.13(11) 3_644 3_644 ?
Ba1 N1 O1 133.19(11) 3_644 3_654 ?
Ba1 N1 C1 70.34(16) 3_644 1_545 ?
Ba1 N1 C1 145.22(16) 3_644 1_555 ?
Ba1 N1 C1 120.6(5) 3_644 3_644 ?
Ba1 N1 I1 130.51(8) 3_654 1_545 ?
Ba1 N1 I1 65.40(8) 3_654 1_555 ?
Ba1 N1 I1 67.19(9) 3_654 3_544 ?
Ba1 N1 I1 69.08(9) 3_654 4_554 ?
Ba1 N1 O1 120.5(2) 3_654 1_555 ?
Ba1 N1 O1 133.19(11) 3_654 3_644 ?
Ba1 N1 O1 55.13(11) 3_654 3_654 ?
Ba1 N1 C1 145.22(16) 3_654 1_545 ?
Ba1 N1 C1 70.34(16) 3_654 1_555 ?
Ba1 N1 C1 120.6(5) 3_654 3_644 ?
I1 N1 I1 76.63(8) 1_545 1_555 ?
I1 N1 I1 71.58(9) 1_545 3_544 ?
I1 N1 I1 134.14(10) 1_545 4_554 ?
I1 N1 O1 71.45(17) 1_545 1_555 ?
I1 N1 O1 91.58(13) 1_545 3_644 ?
I1 N1 O1 159.00(13) 1_545 3_654 ?
I1 N1 C1 84.25(16) 1_545 1_545 ?
I1 N1 C1 137.29(16) 1_545 1_555 ?
I1 N1 C1 72.6(4) 1_545 3_644 ?
I1 N1 I1 71.58(9) 1_555 3_544 ?
I1 N1 I1 134.14(10) 1_555 4_554 ?
I1 N1 O1 71.45(17) 1_555 1_555 ?
I1 N1 O1 159.00(13) 1_555 3_644 ?
I1 N1 O1 91.58(13) 1_555 3_654 ?
I1 N1 C1 137.29(16) 1_555 1_545 ?
I1 N1 C1 84.25(16) 1_555 1_555 ?
I1 N1 C1 72.6(4) 1_555 3_644 ?
I1 N1 I1 86.33(11) 3_544 4_554 ?
I1 N1 O1 132.3(2) 3_544 1_555 ?
I1 N1 O1 121.51(14) 3_544 3_644 ?
I1 N1 O1 121.51(14) 3_544 3_654 ?
I1 N1 C1 136.8(2) 3_544 1_545 ?
I1 N1 C1 136.8(2) 3_544 1_555 ?
I1 N1 C1 133.8(5) 3_544 3_644 ?
I1 N1 O1 141.3(2) 4_554 1_555 ?
I1 N1 O1 66.12(12) 4_554 3_644 ?
I1 N1 O1 66.12(12) 4_554 3_654 ?
I1 N1 C1 85.76(16) 4_554 1_545 ?
I1 N1 C1 85.76(16) 4_554 1_555 ?
I1 N1 C1 139.9(5) 4_554 3_644 ?
O1 N1 O1 88.4(2) 1_555 3_644 ?
O1 N1 O1 88.4(2) 1_555 3_654 ?
O1 N1 C1 66.3(2) 1_555 1_545 ?
O1 N1 C1 66.3(2) 1_555 1_555 ?
O1 N1 O1 93.89(10) 3_644 3_654 ?
O1 N1 C1 93.31(12) 3_644 1_555 ?
O1 N1 C1 87.4(5) 3_644 3_644 ?
O1 N1 C1 93.31(12) 3_654 1_545 ?
O1 N1 C1 87.4(5) 3_654 3_644 ?
C1 N1 C1 84.67(12) 1_545 1_555 ?
C1 N1 C1 65.3(5) 1_545 3_644 ?
C1 N1 C1 65.3(5) 1_555 3_644 ?
Ba1 C1 Ba1 86.09(10) 1_555 1_565 ?
Ba1 C1 Ba1 126.56(12) 1_555 3_654 ?
Ba1 C1 Ba1 121.13(12) 1_555 4_654 ?
Ba1 C1 I1 61.93(10) 1_555 3_644 ?
Ba1 C1 I1 114.62(10) 1_555 3_654 ?
Ba1 C1 O1 48.35(12) 1_555 1_555 ?
Ba1 C1 O1 106.90(12) 1_555 1_565 ?
Ba1 C1 O1 136.6(4) 1_555 3_654 ?
Ba1 C1 N1 82.46(15) 1_555 1_555 ?
Ba1 C1 N1 142.02(15) 1_555 1_565 ?
Ba1 C1 C1 66.40(17) 1_555 3_644 ?
Ba1 C1 C1 127.29(17) 1_555 3_654 ?
Ba1 C1 Ba1 126.56(12) 1_565 3_654 ?
Ba1 C1 Ba1 121.13(12) 1_565 4_654 ?
Ba1 C1 I1 114.62(10) 1_565 3_644 ?
Ba1 C1 I1 61.93(10) 1_565 3_654 ?
Ba1 C1 O1 106.90(12) 1_565 1_555 ?
Ba1 C1 O1 48.35(12) 1_565 1_565 ?
Ba1 C1 O1 136.6(4) 1_565 3_654 ?
Ba1 C1 N1 142.02(15) 1_565 1_555 ?
Ba1 C1 N1 82.46(15) 1_565 1_565 ?
Ba1 C1 C1 127.29(17) 1_565 3_644 ?
Ba1 C1 C1 66.40(17) 1_565 3_654 ?
Ba1 C1 Ba1 80.38(13) 3_654 4_654 ?
Ba1 C1 I1 118.03(12) 3_654 3_644 ?
Ba1 C1 I1 118.03(12) 3_654 3_654 ?
Ba1 C1 O1 79.74(15) 3_654 1_555 ?
Ba1 C1 O1 79.74(15) 3_654 1_565 ?
Ba1 C1 N1 45.06(13) 3_654 1_555 ?
Ba1 C1 N1 45.06(13) 3_654 1_565 ?
Ba1 C1 N1 141.5(5) 3_654 3_654 ?
Ba1 C1 C1 60.16(16) 3_654 3_644 ?
Ba1 C1 C1 60.16(16) 3_654 3_654 ?
Ba1 C1 I1 59.31(12) 4_654 3_644 ?
Ba1 C1 I1 59.31(12) 4_654 3_654 ?
Ba1 C1 O1 130.72(18) 4_654 1_555 ?
Ba1 C1 O1 130.72(18) 4_654 1_565 ?
Ba1 C1 N1 95.55(16) 4_654 1_555 ?
Ba1 C1 N1 95.55(16) 4_654 1_565 ?
Ba1 C1 N1 138.1(5) 4_654 3_654 ?
Ba1 C1 C1 111.6(2) 4_654 3_644 ?
Ba1 C1 C1 111.6(2) 4_654 3_654 ?
I1 C1 I1 81.06(10) 3_644 3_654 ?
I1 C1 O1 92.42(15) 3_644 1_555 ?
I1 C1 O1 162.12(15) 3_644 1_565 ?
I1 C1 O1 87.7(3) 3_644 3_654 ?
I1 C1 N1 91.40(15) 3_644 1_555 ?
I1 C1 N1 154.12(15) 3_644 1_565 ?
I1 C1 N1 90.2(4) 3_644 3_654 ?
I1 C1 C1 91.61(19) 3_644 3_644 ?
I1 C1 C1 170.40(19) 3_644 3_654 ?
I1 C1 O1 162.12(15) 3_654 1_555 ?
I1 C1 O1 92.42(15) 3_654 1_565 ?
I1 C1 O1 87.7(3) 3_654 3_654 ?
I1 C1 N1 154.12(15) 3_654 1_555 ?
I1 C1 N1 91.40(15) 3_654 1_565 ?
I1 C1 N1 90.2(4) 3_654 3_654 ?
I1 C1 C1 170.40(19) 3_654 3_644 ?
I1 C1 C1 91.61(19) 3_654 3_654 ?
O1 C1 O1 88.81(12) 1_555 1_565 ?
O1 C1 O1 108.8(4) 1_555 3_654 ?
O1 C1 N1 101.23(15) 1_555 1_565 ?
O1 C1 N1 73.1(4) 1_555 3_654 ?
O1 C1 C1 96.36(14) 1_555 3_654 ?
O1 C1 O1 108.8(4) 1_565 3_654 ?
O1 C1 N1 101.23(15) 1_565 1_555 ?
O1 C1 N1 73.1(4) 1_565 3_654 ?
O1 C1 C1 96.36(14) 1_565 3_644 ?
O1 C1 N1 67.2(4) 3_654 1_555 ?
O1 C1 N1 67.2(4) 3_654 1_565 ?
O1 C1 N1 177.3(8) 3_654 3_654 ?
O1 C1 C1 85.8(4) 3_654 3_644 ?
O1 C1 C1 85.8(4) 3_654 3_654 ?
N1 C1 N1 84.67(12) 1_555 1_565 ?
N1 C1 N1 114.7(5) 1_555 3_654 ?
N1 C1 C1 92.59(14) 1_555 3_654 ?
N1 C1 N1 114.7(5) 1_565 3_654 ?
N1 C1 C1 92.59(14) 1_565 3_644 ?
N1 C1 C1 96.0(5) 3_654 3_644 ?
N1 C1 C1 96.0(5) 3_654 3_654 ?
C1 C1 C1 94.96(14) 3_644 3_654 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SrI(OCN)_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1971285'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT076_SrI(OCN)            
;
PROBLEM: Occupancy      0.500 Less Than 1.0 for Sp.pos  .           O1
RESPONSE: N and O are disordered.
;
_vrf_PLAT241_SrI(OCN)            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Eu1 Check
RESPONSE: Refinement of powder data.
;
# Added during the CSD deposition process: Wednesday 11 December 2019 09:05 AM
# end Validation Reply Form


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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C Eu I N O'
_chemical_formula_structural     'Eu I (OCN)'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C Eu I N O'
_chemical_formula_weight         320.8855
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
eu 24.62740 2.38790 19.08860 0.19420 13.76030 13.75460 2.92270 123.17400
2.57450 -8.92940 11.18570
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
i 20.14720 4.34700 18.99490 0.38140 7.51380 27.76600 2.27350 66.87760 4.07120
-0.32570 6.83620
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04920 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.03110 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01810 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x,-y,-z
-x,y,-z+1/2
-x,-y,z+1/2
-x,-y,-z
-x,y,z
x,-y,z+1/2
x,y,-z+1/2
x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,-z+1/2

_cell_length_a                   5.44922(3)
_cell_length_b                   12.77530(8)
_cell_length_c                   6.33545(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     441.045(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_exptl_crystal_description       powder
_pd_char_particle_morphology     ?
_pd_char_colour                  white

# The following three fields describe the preparation of the specimen.
# 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             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    155.328
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'X-ray tube'
_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_type           'Cu Kalpha1'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Germanium
_diffrn_measurement_device_type  StadIP
_diffrn_measurement_method       Transmission
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 PSD
_diffrn_detector_type            Mythen1K
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        7659
_pd_meas_2theta_range_min        5.00000
_pd_meas_2theta_range_max        119.87000
_pd_meas_2theta_range_inc        0.015000

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        2.8714
_pd_proc_ls_prof_wR_factor       3.7540
_pd_proc_ls_prof_wR_expected     3.2787

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       16.4108
_pd_proc_ls_prof_cwR_factor      11.7447
_pd_proc_ls_prof_cwR_expected    10.2578

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            1.3109
_pd_proc_ls_prof_echi2           1.3614
_refine_ls_goodness_of_fit_all   1.1449
_refine_ls_shift/su_max          0.0000


#  Items related to LS refinement

_refine_ls_R_I_factor            2.8924
_refine_ls_number_reflns         212
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        5.0000
_pd_proc_2theta_range_max        119.8700
_pd_proc_2theta_range_inc        0.015000
_pd_proc_wavelength              1.540560

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Eu1 -0.5000 0.11104(9) -0.2500 0.0452(13) 1.00000 Uani Eu
I1 -0.5000 0.23468(9) -0.7500 0.0328(12) 1.00000 Uani I
O1 -0.2191(11) 0.00000 0.00000 0.028(3) 0.50000 Uiso O
N1 -0.2191(11) 0.00000 0.00000 0.028(3) 0.50000 Uiso N
C1 0.00000 0.00000 0.00000 0.013(5) 1.00000 Uiso C


# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 I1 3.5397(7) 1_555 ?
Eu1 I1 3.5397(7) 1_556 ?
Eu1 I1 3.3628(10) 10_454 ?
Eu1 I1 3.3628(10) 10_554 ?
Eu1 O1 2.620(4) 1_555 ?
Eu1 O1 2.620(4) 3_454 ?
Eu1 O1 2.620(4) 5_455 ?
Eu1 O1 2.620(4) 7_554 ?
Eu1 N1 2.620(4) 1_555 ?
Eu1 N1 2.620(4) 3_454 ?
Eu1 N1 2.620(4) 5_455 ?
Eu1 N1 2.620(4) 7_554 ?
Eu1 C1 3.4561(5) 1_455 ?
Eu1 C1 3.4561(5) 1_555 ?
Eu1 C1 3.4561(5) 3_454 ?
Eu1 C1 3.4561(5) 3_554 ?
I1 Eu1 3.5397(7) 1_554 ?
I1 Eu1 3.5397(7) 1_555 ?
I1 Eu1 3.3628(10) 10_454 ?
I1 Eu1 3.3628(10) 10_554 ?
I1 O1 3.720(3) 1_554 ?
I1 O1 3.720(3) 3_454 ?
I1 O1 3.720(3) 5_454 ?
I1 O1 3.720(3) 7_554 ?
I1 O1 3.927(2) 9_454 ?
I1 O1 3.927(2) 11_454 ?
I1 O1 3.927(2) 13_454 ?
I1 O1 3.927(2) 15_454 ?
I1 N1 3.720(3) 1_554 ?
I1 N1 3.720(3) 3_454 ?
I1 N1 3.720(3) 5_454 ?
I1 N1 3.720(3) 7_554 ?
I1 N1 3.927(2) 9_454 ?
I1 N1 3.927(2) 11_454 ?
I1 N1 3.927(2) 13_454 ?
I1 N1 3.927(2) 15_454 ?
I1 C1 3.7413(10) 9_454 ?
I1 C1 3.7413(10) 11_454 ?
O1 Eu1 2.620(4) 1_555 ?
O1 Eu1 2.620(4) 2_555 ?
O1 I1 3.720(3) 1_556 ?
O1 I1 3.720(3) 2_554 ?
O1 I1 3.927(2) 9_546 ?
O1 I1 3.927(2) 10_554 ?
O1 O1 3.967(5) 3_554 ?
O1 O1 3.967(5) 3_555 ?
O1 O1 3.061(8) 5_455 ?
O1 O1 2.388(8) 5_555 ?
O1 O1 3.16770(10) 7_554 ?
O1 O1 3.16770(10) 7_555 ?
O1 N1 3.967(5) 3_554 ?
O1 N1 3.967(5) 3_555 ?
O1 N1 3.061(8) 5_455 ?
O1 N1 2.388(8) 5_555 ?
O1 N1 3.16773 7_554 ?
O1 N1 3.16773 7_555 ?
O1 C1 1.194(6) 1_555 ?
O1 C1 3.385(2) 3_554 ?
O1 C1 3.385(2) 3_555 ?
N1 Eu1 2.620(4) 1_555 ?
N1 Eu1 2.620(4) 2_555 ?
N1 I1 3.720(3) 1_556 ?
N1 I1 3.720(3) 2_554 ?
N1 I1 3.927(2) 9_546 ?
N1 I1 3.927(2) 10_554 ?
N1 O1 3.967(5) 3_554 ?
N1 O1 3.967(5) 3_555 ?
N1 O1 3.061(8) 5_455 ?
N1 O1 2.388(8) 5_555 ?
N1 O1 3.16773 7_554 ?
N1 O1 3.16773 7_555 ?
N1 N1 3.967(5) 3_554 ?
N1 N1 3.967(5) 3_555 ?
N1 N1 3.061(8) 5_455 ?
N1 N1 2.388(8) 5_555 ?
N1 N1 3.16773 7_554 ?
N1 N1 3.16773 7_555 ?
N1 C1 1.194(6) 1_555 ?
N1 C1 3.385(2) 3_554 ?
N1 C1 3.385(2) 3_555 ?
C1 Eu1 3.4561(5) 1_555 ?
C1 Eu1 3.4561(5) 1_655 ?
C1 Eu1 3.4561(5) 2_555 ?
C1 Eu1 3.4561(5) 2_655 ?
C1 I1 3.7413(10) 9_546 ?
C1 I1 3.7413(10) 10_554 ?
C1 O1 1.194(6) 1_555 ?
C1 O1 3.385(2) 3_554 ?
C1 O1 3.385(2) 3_555 ?
C1 O1 1.194(6) 5_555 ?
C1 O1 3.385(2) 7_554 ?
C1 O1 3.385(2) 7_555 ?
C1 N1 1.194(6) 1_555 ?
C1 N1 3.385(2) 3_554 ?
C1 N1 3.385(2) 3_555 ?
C1 N1 1.194(6) 5_555 ?
C1 N1 3.385(2) 7_554 ?
C1 N1 3.385(2) 7_555 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Eu1 I1 126.995(17) 1_555 1_556 ?
I1 Eu1 I1 74.84(2) 1_555 10_454 ?
I1 Eu1 I1 74.84(2) 1_555 10_554 ?
I1 Eu1 O1 141.50(10) 1_555 1_555 ?
I1 Eu1 O1 72.58(10) 1_555 3_454 ?
I1 Eu1 O1 141.50(10) 1_555 5_455 ?
I1 Eu1 O1 72.58(10) 1_555 7_554 ?
I1 Eu1 N1 141.50(10) 1_555 1_555 ?
I1 Eu1 N1 72.58(10) 1_555 3_454 ?
I1 Eu1 N1 141.50(10) 1_555 5_455 ?
I1 Eu1 N1 72.58(10) 1_555 7_554 ?
I1 Eu1 C1 126.39(2) 1_555 1_455 ?
I1 Eu1 C1 126.39(2) 1_555 1_555 ?
I1 Eu1 C1 76.88(2) 1_555 3_454 ?
I1 Eu1 C1 76.88(2) 1_555 3_554 ?
I1 Eu1 I1 74.84(2) 1_556 10_454 ?
I1 Eu1 I1 74.84(2) 1_556 10_554 ?
I1 Eu1 O1 72.58(10) 1_556 1_555 ?
I1 Eu1 O1 141.50(10) 1_556 3_454 ?
I1 Eu1 O1 72.58(10) 1_556 5_455 ?
I1 Eu1 O1 141.50(10) 1_556 7_554 ?
I1 Eu1 N1 72.58(10) 1_556 1_555 ?
I1 Eu1 N1 141.50(10) 1_556 3_454 ?
I1 Eu1 N1 72.58(10) 1_556 5_455 ?
I1 Eu1 N1 141.50(10) 1_556 7_554 ?
I1 Eu1 C1 76.88(2) 1_556 1_455 ?
I1 Eu1 C1 76.88(2) 1_556 1_555 ?
I1 Eu1 C1 126.39(2) 1_556 3_454 ?
I1 Eu1 C1 126.39(2) 1_556 3_554 ?
I1 Eu1 I1 108.24(2) 10_454 10_554 ?
I1 Eu1 O1 142.25(19) 10_454 1_555 ?
I1 Eu1 O1 81.02(10) 10_454 3_454 ?
I1 Eu1 O1 81.02(10) 10_454 5_455 ?
I1 Eu1 O1 142.25(19) 10_454 7_554 ?
I1 Eu1 N1 142.25(19) 10_454 1_555 ?
I1 Eu1 N1 81.02(10) 10_454 3_454 ?
I1 Eu1 N1 81.02(10) 10_454 5_455 ?
I1 Eu1 N1 142.25(19) 10_454 7_554 ?
I1 Eu1 C1 66.54(3) 10_454 1_455 ?
I1 Eu1 C1 151.56(3) 10_454 1_555 ?
I1 Eu1 C1 66.54(3) 10_454 3_454 ?
I1 Eu1 C1 151.56(3) 10_454 3_554 ?
I1 Eu1 O1 81.02(10) 10_554 1_555 ?
I1 Eu1 O1 142.25(19) 10_554 3_454 ?
I1 Eu1 O1 142.25(19) 10_554 5_455 ?
I1 Eu1 O1 81.02(10) 10_554 7_554 ?
I1 Eu1 N1 81.02(10) 10_554 1_555 ?
I1 Eu1 N1 142.25(19) 10_554 3_454 ?
I1 Eu1 N1 142.25(19) 10_554 5_455 ?
I1 Eu1 N1 81.02(10) 10_554 7_554 ?
I1 Eu1 C1 151.56(3) 10_554 1_455 ?
I1 Eu1 C1 66.54(3) 10_554 1_555 ?
I1 Eu1 C1 151.56(3) 10_554 3_454 ?
I1 Eu1 C1 66.54(3) 10_554 3_554 ?
O1 Eu1 O1 114.4(2) 1_555 3_454 ?
O1 Eu1 O1 71.5(2) 1_555 5_455 ?
O1 Eu1 O1 74.39(11) 1_555 7_554 ?
O1 Eu1 N1 114.4(2) 1_555 3_454 ?
O1 Eu1 N1 71.5(2) 1_555 5_455 ?
O1 Eu1 N1 74.39(11) 1_555 7_554 ?
O1 Eu1 C1 87.78(18) 1_555 1_455 ?
O1 Eu1 C1 121.02(18) 1_555 3_454 ?
O1 Eu1 C1 66.06(9) 1_555 3_554 ?
O1 Eu1 O1 74.39(11) 3_454 5_455 ?
O1 Eu1 O1 71.5(2) 3_454 7_554 ?
O1 Eu1 N1 114.4(2) 3_454 1_555 ?
O1 Eu1 N1 74.39(11) 3_454 5_455 ?
O1 Eu1 N1 71.5(2) 3_454 7_554 ?
O1 Eu1 C1 66.06(9) 3_454 1_455 ?
O1 Eu1 C1 121.02(18) 3_454 1_555 ?
O1 Eu1 C1 87.78(18) 3_454 3_554 ?
O1 Eu1 O1 114.4(2) 5_455 7_554 ?
O1 Eu1 N1 71.5(2) 5_455 1_555 ?
O1 Eu1 N1 74.39(11) 5_455 3_454 ?
O1 Eu1 N1 114.4(2) 5_455 7_554 ?
O1 Eu1 C1 87.78(18) 5_455 1_555 ?
O1 Eu1 C1 66.06(9) 5_455 3_454 ?
O1 Eu1 C1 121.02(18) 5_455 3_554 ?
O1 Eu1 N1 74.39(11) 7_554 1_555 ?
O1 Eu1 N1 71.5(2) 7_554 3_454 ?
O1 Eu1 N1 114.4(2) 7_554 5_455 ?
O1 Eu1 C1 121.02(18) 7_554 1_455 ?
O1 Eu1 C1 66.06(9) 7_554 1_555 ?
O1 Eu1 C1 87.78(18) 7_554 3_454 ?
N1 Eu1 N1 114.4(2) 1_555 3_454 ?
N1 Eu1 N1 71.5(2) 1_555 5_455 ?
N1 Eu1 N1 74.39(11) 1_555 7_554 ?
N1 Eu1 C1 87.78(18) 1_555 1_455 ?
N1 Eu1 C1 121.02(18) 1_555 3_454 ?
N1 Eu1 C1 66.06(9) 1_555 3_554 ?
N1 Eu1 N1 74.39(11) 3_454 5_455 ?
N1 Eu1 N1 71.5(2) 3_454 7_554 ?
N1 Eu1 C1 66.06(9) 3_454 1_455 ?
N1 Eu1 C1 121.02(18) 3_454 1_555 ?
N1 Eu1 C1 87.78(18) 3_454 3_554 ?
N1 Eu1 N1 114.4(2) 5_455 7_554 ?
N1 Eu1 C1 87.78(18) 5_455 1_555 ?
N1 Eu1 C1 66.06(9) 5_455 3_454 ?
N1 Eu1 C1 121.02(18) 5_455 3_554 ?
N1 Eu1 C1 121.02(18) 7_554 1_455 ?
N1 Eu1 C1 66.06(9) 7_554 1_555 ?
N1 Eu1 C1 87.78(18) 7_554 3_454 ?
C1 Eu1 C1 104.064(11) 1_455 1_555 ?
C1 Eu1 C1 54.553(11) 1_455 3_454 ?
C1 Eu1 C1 131.533(11) 1_455 3_554 ?
C1 Eu1 C1 131.533(11) 1_555 3_454 ?
C1 Eu1 C1 54.553(11) 1_555 3_554 ?
C1 Eu1 C1 104.064(11) 3_454 3_554 ?
Eu1 I1 Eu1 126.995(17) 1_554 1_555 ?
Eu1 I1 Eu1 105.16(3) 1_554 10_454 ?
Eu1 I1 Eu1 105.16(3) 1_554 10_554 ?
Eu1 I1 O1 91.23(6) 1_554 3_454 ?
Eu1 I1 O1 91.23(6) 1_554 7_554 ?
Eu1 I1 O1 91.39(5) 1_554 9_454 ?
Eu1 I1 O1 138.25(5) 1_554 11_454 ?
Eu1 I1 O1 91.39(5) 1_554 13_454 ?
Eu1 I1 O1 138.25(5) 1_554 15_454 ?
Eu1 I1 N1 91.23(6) 1_554 3_454 ?
Eu1 I1 N1 91.23(6) 1_554 7_554 ?
Eu1 I1 N1 91.39(5) 1_554 9_454 ?
Eu1 I1 N1 138.25(5) 1_554 11_454 ?
Eu1 I1 N1 91.39(5) 1_554 13_454 ?
Eu1 I1 N1 138.25(5) 1_554 15_454 ?
Eu1 I1 C1 91.46(3) 1_554 9_454 ?
Eu1 I1 C1 141.55(3) 1_554 11_454 ?
Eu1 I1 Eu1 105.16(3) 1_555 10_454 ?
Eu1 I1 Eu1 105.16(3) 1_555 10_554 ?
Eu1 I1 O1 91.23(6) 1_555 1_554 ?
Eu1 I1 O1 91.23(6) 1_555 5_454 ?
Eu1 I1 O1 138.25(5) 1_555 9_454 ?
Eu1 I1 O1 91.39(5) 1_555 11_454 ?
Eu1 I1 O1 138.25(5) 1_555 13_454 ?
Eu1 I1 O1 91.39(5) 1_555 15_454 ?
Eu1 I1 N1 91.23(6) 1_555 1_554 ?
Eu1 I1 N1 91.23(6) 1_555 5_454 ?
Eu1 I1 N1 138.25(5) 1_555 9_454 ?
Eu1 I1 N1 91.39(5) 1_555 11_454 ?
Eu1 I1 N1 138.25(5) 1_555 13_454 ?
Eu1 I1 N1 91.39(5) 1_555 15_454 ?
Eu1 I1 C1 141.55(3) 1_555 9_454 ?
Eu1 I1 C1 91.46(3) 1_555 11_454 ?
Eu1 I1 Eu1 108.24(2) 10_454 10_554 ?
Eu1 I1 O1 143.68(13) 10_454 1_554 ?
Eu1 I1 O1 97.99(6) 10_454 3_454 ?
Eu1 I1 O1 97.99(6) 10_454 5_454 ?
Eu1 I1 O1 143.68(13) 10_454 7_554 ?
Eu1 I1 O1 74.96(11) 10_454 11_454 ?
Eu1 I1 O1 74.96(11) 10_454 13_454 ?
Eu1 I1 N1 143.68(13) 10_454 1_554 ?
Eu1 I1 N1 97.99(6) 10_454 3_454 ?
Eu1 I1 N1 97.99(6) 10_454 5_454 ?
Eu1 I1 N1 143.68(13) 10_454 7_554 ?
Eu1 I1 N1 74.96(11) 10_454 11_454 ?
Eu1 I1 N1 74.96(11) 10_454 13_454 ?
Eu1 I1 C1 57.93(2) 10_454 9_454 ?
Eu1 I1 C1 57.93(2) 10_454 11_454 ?
Eu1 I1 O1 97.99(6) 10_554 1_554 ?
Eu1 I1 O1 143.68(13) 10_554 3_454 ?
Eu1 I1 O1 143.68(13) 10_554 5_454 ?
Eu1 I1 O1 97.99(6) 10_554 7_554 ?
Eu1 I1 O1 74.96(11) 10_554 9_454 ?
Eu1 I1 O1 74.96(11) 10_554 15_454 ?
Eu1 I1 N1 97.99(6) 10_554 1_554 ?
Eu1 I1 N1 143.68(13) 10_554 3_454 ?
Eu1 I1 N1 143.68(13) 10_554 5_454 ?
Eu1 I1 N1 97.99(6) 10_554 7_554 ?
Eu1 I1 N1 74.96(11) 10_554 9_454 ?
Eu1 I1 N1 74.96(11) 10_554 15_454 ?
Eu1 I1 C1 57.93(2) 10_554 9_454 ?
Eu1 I1 C1 57.93(2) 10_554 11_454 ?
O1 I1 O1 72.61(12) 1_554 3_454 ?
O1 I1 O1 48.59(12) 1_554 5_454 ?
O1 I1 O1 50.40(6) 1_554 7_554 ?
O1 I1 O1 130.46(10) 1_554 9_454 ?
O1 I1 O1 137.92(5) 1_554 11_454 ?
O1 I1 O1 113.50(5) 1_554 13_454 ?
O1 I1 O1 172.90(10) 1_554 15_454 ?
O1 I1 N1 72.61(12) 1_554 3_454 ?
O1 I1 N1 48.59(12) 1_554 5_454 ?
O1 I1 N1 50.40(6) 1_554 7_554 ?
O1 I1 N1 130.46(10) 1_554 9_454 ?
O1 I1 N1 137.92(5) 1_554 11_454 ?
O1 I1 N1 113.50(5) 1_554 13_454 ?
O1 I1 N1 172.90(10) 1_554 15_454 ?
O1 I1 C1 123.36(6) 1_554 9_454 ?
O1 I1 C1 155.55(6) 1_554 11_454 ?
O1 I1 O1 50.40(6) 3_454 5_454 ?
O1 I1 O1 48.59(12) 3_454 7_554 ?
O1 I1 O1 137.92(5) 3_454 9_454 ?
O1 I1 O1 130.46(10) 3_454 11_454 ?
O1 I1 O1 172.90(10) 3_454 13_454 ?
O1 I1 O1 113.50(5) 3_454 15_454 ?
O1 I1 N1 72.61(12) 3_454 1_554 ?
O1 I1 N1 50.40(6) 3_454 5_454 ?
O1 I1 N1 48.59(12) 3_454 7_554 ?
O1 I1 N1 137.92(5) 3_454 9_454 ?
O1 I1 N1 130.46(10) 3_454 11_454 ?
O1 I1 N1 172.90(10) 3_454 13_454 ?
O1 I1 N1 113.50(5) 3_454 15_454 ?
O1 I1 C1 155.55(6) 3_454 9_454 ?
O1 I1 C1 123.36(6) 3_454 11_454 ?
O1 I1 O1 72.61(12) 5_454 7_554 ?
O1 I1 O1 113.50(5) 5_454 9_454 ?
O1 I1 O1 172.90(10) 5_454 11_454 ?
O1 I1 O1 130.46(10) 5_454 13_454 ?
O1 I1 O1 137.92(5) 5_454 15_454 ?
O1 I1 N1 48.59(12) 5_454 1_554 ?
O1 I1 N1 50.40(6) 5_454 3_454 ?
O1 I1 N1 72.61(12) 5_454 7_554 ?
O1 I1 N1 113.50(5) 5_454 9_454 ?
O1 I1 N1 172.90(10) 5_454 11_454 ?
O1 I1 N1 130.46(10) 5_454 13_454 ?
O1 I1 N1 137.92(5) 5_454 15_454 ?
O1 I1 C1 123.36(6) 5_454 9_454 ?
O1 I1 C1 155.55(6) 5_454 11_454 ?
O1 I1 O1 172.90(10) 7_554 9_454 ?
O1 I1 O1 113.50(5) 7_554 11_454 ?
O1 I1 O1 137.92(5) 7_554 13_454 ?
O1 I1 O1 130.46(10) 7_554 15_454 ?
O1 I1 N1 50.40(6) 7_554 1_554 ?
O1 I1 N1 48.59(12) 7_554 3_454 ?
O1 I1 N1 72.61(12) 7_554 5_454 ?
O1 I1 N1 172.90(10) 7_554 9_454 ?
O1 I1 N1 113.50(5) 7_554 11_454 ?
O1 I1 N1 137.92(5) 7_554 13_454 ?
O1 I1 N1 130.46(10) 7_554 15_454 ?
O1 I1 C1 155.55(6) 7_554 9_454 ?
O1 I1 C1 123.36(6) 7_554 11_454 ?
O1 I1 O1 60.67(9) 9_454 11_454 ?
O1 I1 O1 47.57(4) 9_454 15_454 ?
O1 I1 N1 130.46(10) 9_454 1_554 ?
O1 I1 N1 137.92(5) 9_454 3_454 ?
O1 I1 N1 113.50(5) 9_454 5_454 ?
O1 I1 N1 172.90(10) 9_454 7_554 ?
O1 I1 N1 60.67(9) 9_454 11_454 ?
O1 I1 N1 47.57(4) 9_454 15_454 ?
O1 I1 C1 52.32(4) 9_454 11_454 ?
O1 I1 O1 47.57(4) 11_454 13_454 ?
O1 I1 N1 137.92(5) 11_454 1_554 ?
O1 I1 N1 130.46(10) 11_454 3_454 ?
O1 I1 N1 172.90(10) 11_454 5_454 ?
O1 I1 N1 113.50(5) 11_454 7_554 ?
O1 I1 N1 60.67(9) 11_454 9_454 ?
O1 I1 N1 47.57(4) 11_454 13_454 ?
O1 I1 C1 52.32(4) 11_454 9_454 ?
O1 I1 O1 60.67(9) 13_454 15_454 ?
O1 I1 N1 113.50(5) 13_454 1_554 ?
O1 I1 N1 172.90(10) 13_454 3_454 ?
O1 I1 N1 130.46(10) 13_454 5_454 ?
O1 I1 N1 137.92(5) 13_454 7_554 ?
O1 I1 N1 47.57(4) 13_454 11_454 ?
O1 I1 N1 60.67(9) 13_454 15_454 ?
O1 I1 C1 52.32(4) 13_454 11_454 ?
O1 I1 N1 172.90(10) 15_454 1_554 ?
O1 I1 N1 113.50(5) 15_454 3_454 ?
O1 I1 N1 137.92(5) 15_454 5_454 ?
O1 I1 N1 130.46(10) 15_454 7_554 ?
O1 I1 N1 47.57(4) 15_454 9_454 ?
O1 I1 N1 60.67(9) 15_454 13_454 ?
O1 I1 C1 52.32(4) 15_454 9_454 ?
N1 I1 N1 72.61(12) 1_554 3_454 ?
N1 I1 N1 48.59(12) 1_554 5_454 ?
N1 I1 N1 50.40(6) 1_554 7_554 ?
N1 I1 N1 130.46(10) 1_554 9_454 ?
N1 I1 N1 137.92(5) 1_554 11_454 ?
N1 I1 N1 113.50(5) 1_554 13_454 ?
N1 I1 N1 172.90(10) 1_554 15_454 ?
N1 I1 C1 123.36(6) 1_554 9_454 ?
N1 I1 C1 155.55(6) 1_554 11_454 ?
N1 I1 N1 50.40(6) 3_454 5_454 ?
N1 I1 N1 48.59(12) 3_454 7_554 ?
N1 I1 N1 137.92(5) 3_454 9_454 ?
N1 I1 N1 130.46(10) 3_454 11_454 ?
N1 I1 N1 172.90(10) 3_454 13_454 ?
N1 I1 N1 113.50(5) 3_454 15_454 ?
N1 I1 C1 155.55(6) 3_454 9_454 ?
N1 I1 C1 123.36(6) 3_454 11_454 ?
N1 I1 N1 72.61(12) 5_454 7_554 ?
N1 I1 N1 113.50(5) 5_454 9_454 ?
N1 I1 N1 172.90(10) 5_454 11_454 ?
N1 I1 N1 130.46(10) 5_454 13_454 ?
N1 I1 N1 137.92(5) 5_454 15_454 ?
N1 I1 C1 123.36(6) 5_454 9_454 ?
N1 I1 C1 155.55(6) 5_454 11_454 ?
N1 I1 N1 172.90(10) 7_554 9_454 ?
N1 I1 N1 113.50(5) 7_554 11_454 ?
N1 I1 N1 137.92(5) 7_554 13_454 ?
N1 I1 N1 130.46(10) 7_554 15_454 ?
N1 I1 C1 155.55(6) 7_554 9_454 ?
N1 I1 C1 123.36(6) 7_554 11_454 ?
N1 I1 N1 60.67(9) 9_454 11_454 ?
N1 I1 N1 47.57(4) 9_454 15_454 ?
N1 I1 C1 52.32(4) 9_454 11_454 ?
N1 I1 N1 47.57(4) 11_454 13_454 ?
N1 I1 C1 52.32(4) 11_454 9_454 ?
N1 I1 N1 60.67(9) 13_454 15_454 ?
N1 I1 C1 52.32(4) 13_454 11_454 ?
N1 I1 C1 52.32(4) 15_454 9_454 ?
C1 I1 C1 50.09(2) 9_454 11_454 ?
Eu1 O1 Eu1 108.50(12) 1_555 2_555 ?
Eu1 O1 I1 65.21(9) 1_555 1_556 ?
Eu1 O1 I1 86.48(10) 1_555 2_554 ?
Eu1 O1 I1 152.72(9) 1_555 9_546 ?
Eu1 O1 I1 57.76(9) 1_555 10_554 ?
Eu1 O1 O1 82.47(17) 1_555 3_554 ?
Eu1 O1 O1 146.56(17) 1_555 3_555 ?
Eu1 O1 O1 54.25(19) 1_555 5_455 ?
Eu1 O1 O1 125.8(3) 1_555 5_555 ?
Eu1 O1 O1 52.80(10) 1_555 7_554 ?
Eu1 O1 O1 127.20(10) 1_555 7_555 ?
Eu1 O1 N1 82.47(17) 1_555 3_554 ?
Eu1 O1 N1 146.56(17) 1_555 3_555 ?
Eu1 O1 N1 54.25(19) 1_555 5_455 ?
Eu1 O1 N1 125.8(3) 1_555 5_555 ?
Eu1 O1 N1 52.80(10) 1_555 7_554 ?
Eu1 O1 N1 127.20(10) 1_555 7_555 ?
Eu1 O1 C1 125.8(3) 1_555 1_555 ?
Eu1 O1 C1 68.92(9) 1_555 3_554 ?
Eu1 O1 C1 140.51(9) 1_555 3_555 ?
Eu1 O1 I1 86.48(10) 2_555 1_556 ?
Eu1 O1 I1 65.21(9) 2_555 2_554 ?
Eu1 O1 I1 57.76(9) 2_555 9_546 ?
Eu1 O1 I1 152.72(9) 2_555 10_554 ?
Eu1 O1 O1 146.56(17) 2_555 3_554 ?
Eu1 O1 O1 82.47(17) 2_555 3_555 ?
Eu1 O1 O1 54.25(19) 2_555 5_455 ?
Eu1 O1 O1 125.8(3) 2_555 5_555 ?
Eu1 O1 O1 127.20(10) 2_555 7_554 ?
Eu1 O1 O1 52.80(10) 2_555 7_555 ?
Eu1 O1 N1 146.56(17) 2_555 3_554 ?
Eu1 O1 N1 82.47(17) 2_555 3_555 ?
Eu1 O1 N1 54.25(19) 2_555 5_455 ?
Eu1 O1 N1 125.8(3) 2_555 5_555 ?
Eu1 O1 N1 127.20(10) 2_555 7_554 ?
Eu1 O1 N1 52.80(10) 2_555 7_555 ?
Eu1 O1 C1 125.8(3) 2_555 1_555 ?
Eu1 O1 C1 140.51(9) 2_555 3_554 ?
Eu1 O1 C1 68.92(9) 2_555 3_555 ?
I1 O1 I1 131.41(7) 1_556 2_554 ?
I1 O1 I1 130.46(6) 1_556 9_546 ?
I1 O1 I1 66.50(5) 1_556 10_554 ?
I1 O1 O1 125.99(12) 1_556 3_554 ?
I1 O1 O1 84.70(12) 1_556 3_555 ?
I1 O1 O1 65.70(17) 1_556 5_455 ?
I1 O1 O1 114.3(3) 1_556 5_555 ?
I1 O1 O1 115.20(6) 1_556 7_554 ?
I1 O1 O1 64.80(6) 1_556 7_555 ?
I1 O1 N1 125.99(12) 1_556 3_554 ?
I1 O1 N1 84.70(12) 1_556 3_555 ?
I1 O1 N1 65.70(17) 1_556 5_455 ?
I1 O1 N1 114.3(3) 1_556 5_555 ?
I1 O1 N1 115.20(6) 1_556 7_554 ?
I1 O1 N1 64.80(6) 1_556 7_555 ?
I1 O1 C1 114.3(3) 1_556 1_555 ?
I1 O1 C1 122.92(6) 1_556 3_554 ?
I1 O1 C1 75.33(6) 1_556 3_555 ?
I1 O1 I1 66.50(5) 2_554 9_546 ?
I1 O1 I1 130.46(6) 2_554 10_554 ?
I1 O1 O1 84.70(12) 2_554 3_554 ?
I1 O1 O1 125.99(12) 2_554 3_555 ?
I1 O1 O1 65.70(17) 2_554 5_455 ?
I1 O1 O1 114.3(3) 2_554 5_555 ?
I1 O1 O1 64.80(6) 2_554 7_554 ?
I1 O1 O1 115.20(6) 2_554 7_555 ?
I1 O1 N1 84.70(12) 2_554 3_554 ?
I1 O1 N1 125.99(12) 2_554 3_555 ?
I1 O1 N1 65.70(17) 2_554 5_455 ?
I1 O1 N1 114.3(3) 2_554 5_555 ?
I1 O1 N1 64.80(6) 2_554 7_554 ?
I1 O1 N1 115.20(6) 2_554 7_555 ?
I1 O1 C1 114.3(3) 2_554 1_555 ?
I1 O1 C1 75.33(6) 2_554 3_554 ?
I1 O1 C1 122.92(6) 2_554 3_555 ?
I1 O1 I1 144.60(6) 9_546 10_554 ?
I1 O1 O1 97.99(9) 9_546 3_554 ?
I1 O1 O1 59.67(9) 9_546 3_555 ?
I1 O1 O1 107.7(2) 9_546 5_455 ?
I1 O1 O1 72.3(2) 9_546 5_555 ?
I1 O1 O1 113.78(5) 9_546 7_554 ?
I1 O1 O1 66.22(5) 9_546 7_555 ?
I1 O1 N1 97.99(9) 9_546 3_554 ?
I1 O1 N1 59.67(9) 9_546 3_555 ?
I1 O1 N1 107.7(2) 9_546 5_455 ?
I1 O1 N1 72.3(2) 9_546 5_555 ?
I1 O1 N1 113.78(5) 9_546 7_554 ?
I1 O1 N1 66.22(5) 9_546 7_555 ?
I1 O1 C1 72.3(3) 9_546 1_555 ?
I1 O1 C1 105.67(5) 9_546 3_554 ?
I1 O1 C1 61.01(5) 9_546 3_555 ?
I1 O1 O1 59.67(9) 10_554 3_554 ?
I1 O1 O1 97.99(9) 10_554 3_555 ?
I1 O1 O1 107.7(2) 10_554 5_455 ?
I1 O1 O1 72.3(2) 10_554 5_555 ?
I1 O1 O1 66.22(5) 10_554 7_554 ?
I1 O1 O1 113.78(5) 10_554 7_555 ?
I1 O1 N1 59.67(9) 10_554 3_554 ?
I1 O1 N1 97.99(9) 10_554 3_555 ?
I1 O1 N1 107.7(2) 10_554 5_455 ?
I1 O1 N1 72.3(2) 10_554 5_555 ?
I1 O1 N1 66.22(5) 10_554 7_554 ?
I1 O1 N1 113.78(5) 10_554 7_555 ?
I1 O1 C1 72.3(3) 10_554 1_555 ?
I1 O1 C1 61.01(5) 10_554 3_554 ?
I1 O1 C1 105.67(5) 10_554 3_555 ?
O1 O1 O1 105.98(10) 3_554 3_555 ?
O1 O1 O1 127.0(3) 3_554 5_455 ?
O1 O1 O1 53.0(2) 3_554 5_555 ?
O1 O1 O1 142.99(12) 3_554 7_555 ?
O1 O1 N1 105.98(10) 3_554 3_555 ?
O1 O1 N1 127.0(3) 3_554 5_455 ?
O1 O1 N1 53.0(2) 3_554 5_555 ?
O1 O1 N1 142.99(12) 3_554 7_555 ?
O1 O1 C1 53.0(3) 3_554 1_555 ?
O1 O1 C1 122.34(9) 3_554 3_555 ?
O1 O1 O1 127.0(3) 3_555 5_455 ?
O1 O1 O1 53.0(2) 3_555 5_555 ?
O1 O1 O1 142.99(12) 3_555 7_554 ?
O1 O1 N1 105.98(10) 3_555 3_554 ?
O1 O1 N1 127.0(3) 3_555 5_455 ?
O1 O1 N1 53.0(2) 3_555 5_555 ?
O1 O1 N1 142.99(12) 3_555 7_554 ?
O1 O1 C1 53.0(3) 3_555 1_555 ?
O1 O1 C1 122.34(9) 3_555 3_554 ?
O1 O1 O1 180.0(4) 5_455 5_555 ?
O1 O1 O1 90.0(2) 5_455 7_554 ?
O1 O1 O1 90.0(2) 5_455 7_555 ?
O1 O1 N1 127.0(3) 5_455 3_554 ?
O1 O1 N1 127.0(3) 5_455 3_555 ?
O1 O1 N1 180.0(4) 5_455 5_555 ?
O1 O1 N1 90.0(2) 5_455 7_554 ?
O1 O1 N1 90.0(2) 5_455 7_555 ?
O1 O1 C1 180.0(5) 5_455 1_555 ?
O1 O1 C1 110.7(2) 5_455 3_554 ?
O1 O1 C1 110.7(2) 5_455 3_555 ?
O1 O1 O1 90.0(3) 5_555 7_554 ?
O1 O1 O1 90.0(3) 5_555 7_555 ?
O1 O1 N1 53.0(2) 5_555 3_554 ?
O1 O1 N1 53.0(2) 5_555 3_555 ?
O1 O1 N1 180.0(4) 5_555 5_455 ?
O1 O1 N1 90.0(3) 5_555 7_554 ?
O1 O1 N1 90.0(3) 5_555 7_555 ?
O1 O1 C1 69.3(2) 5_555 3_554 ?
O1 O1 C1 69.3(2) 5_555 3_555 ?
O1 O1 O1 180.000 7_554 7_555 ?
O1 O1 N1 142.99(12) 7_554 3_555 ?
O1 O1 N1 90.0(2) 7_554 5_455 ?
O1 O1 N1 90.0(3) 7_554 5_555 ?
O1 O1 N1 180.000 7_554 7_555 ?
O1 O1 C1 90.0(3) 7_554 1_555 ?
O1 O1 C1 159.35(5) 7_554 3_555 ?
O1 O1 N1 142.99(12) 7_555 3_554 ?
O1 O1 N1 90.0(2) 7_555 5_455 ?
O1 O1 N1 90.0(3) 7_555 5_555 ?
O1 O1 N1 180.000 7_555 7_554 ?
O1 O1 C1 90.0(3) 7_555 1_555 ?
O1 O1 C1 159.35(5) 7_555 3_554 ?
N1 O1 N1 105.98(10) 3_554 3_555 ?
N1 O1 N1 127.0(3) 3_554 5_455 ?
N1 O1 N1 53.0(2) 3_554 5_555 ?
N1 O1 N1 142.99(12) 3_554 7_555 ?
N1 O1 C1 53.0(3) 3_554 1_555 ?
N1 O1 C1 122.34(9) 3_554 3_555 ?
N1 O1 N1 127.0(3) 3_555 5_455 ?
N1 O1 N1 53.0(2) 3_555 5_555 ?
N1 O1 N1 142.99(12) 3_555 7_554 ?
N1 O1 C1 53.0(3) 3_555 1_555 ?
N1 O1 C1 122.34(9) 3_555 3_554 ?
N1 O1 N1 180.0(4) 5_455 5_555 ?
N1 O1 N1 90.0(2) 5_455 7_554 ?
N1 O1 N1 90.0(2) 5_455 7_555 ?
N1 O1 C1 180.0(5) 5_455 1_555 ?
N1 O1 C1 110.7(2) 5_455 3_554 ?
N1 O1 C1 110.7(2) 5_455 3_555 ?
N1 O1 N1 90.0(3) 5_555 7_554 ?
N1 O1 N1 90.0(3) 5_555 7_555 ?
N1 O1 C1 69.3(2) 5_555 3_554 ?
N1 O1 C1 69.3(2) 5_555 3_555 ?
N1 O1 N1 180.000 7_554 7_555 ?
N1 O1 C1 90.0(3) 7_554 1_555 ?
N1 O1 C1 159.35(5) 7_554 3_555 ?
N1 O1 C1 90.0(3) 7_555 1_555 ?
N1 O1 C1 159.35(5) 7_555 3_554 ?
C1 O1 C1 69.3(3) 1_555 3_554 ?
C1 O1 C1 69.3(3) 1_555 3_555 ?
C1 O1 C1 138.70(5) 3_554 3_555 ?
Eu1 N1 Eu1 108.50(12) 1_555 2_555 ?
Eu1 N1 I1 65.21(9) 1_555 1_556 ?
Eu1 N1 I1 86.48(10) 1_555 2_554 ?
Eu1 N1 I1 152.72(9) 1_555 9_546 ?
Eu1 N1 I1 57.76(9) 1_555 10_554 ?
Eu1 N1 O1 82.47(17) 1_555 3_554 ?
Eu1 N1 O1 146.56(17) 1_555 3_555 ?
Eu1 N1 O1 54.25(19) 1_555 5_455 ?
Eu1 N1 O1 125.8(3) 1_555 5_555 ?
Eu1 N1 O1 52.80(10) 1_555 7_554 ?
Eu1 N1 O1 127.20(10) 1_555 7_555 ?
Eu1 N1 N1 82.47(17) 1_555 3_554 ?
Eu1 N1 N1 146.56(17) 1_555 3_555 ?
Eu1 N1 N1 54.25(19) 1_555 5_455 ?
Eu1 N1 N1 125.8(3) 1_555 5_555 ?
Eu1 N1 N1 52.80(10) 1_555 7_554 ?
Eu1 N1 N1 127.20(10) 1_555 7_555 ?
Eu1 N1 C1 125.8(3) 1_555 1_555 ?
Eu1 N1 C1 68.92(9) 1_555 3_554 ?
Eu1 N1 C1 140.51(9) 1_555 3_555 ?
Eu1 N1 I1 86.48(10) 2_555 1_556 ?
Eu1 N1 I1 65.21(9) 2_555 2_554 ?
Eu1 N1 I1 57.76(9) 2_555 9_546 ?
Eu1 N1 I1 152.72(9) 2_555 10_554 ?
Eu1 N1 O1 146.56(17) 2_555 3_554 ?
Eu1 N1 O1 82.47(17) 2_555 3_555 ?
Eu1 N1 O1 54.25(19) 2_555 5_455 ?
Eu1 N1 O1 125.8(3) 2_555 5_555 ?
Eu1 N1 O1 127.20(10) 2_555 7_554 ?
Eu1 N1 O1 52.80(10) 2_555 7_555 ?
Eu1 N1 N1 146.56(17) 2_555 3_554 ?
Eu1 N1 N1 82.47(17) 2_555 3_555 ?
Eu1 N1 N1 54.25(19) 2_555 5_455 ?
Eu1 N1 N1 125.8(3) 2_555 5_555 ?
Eu1 N1 N1 127.20(10) 2_555 7_554 ?
Eu1 N1 N1 52.80(10) 2_555 7_555 ?
Eu1 N1 C1 125.8(3) 2_555 1_555 ?
Eu1 N1 C1 140.51(9) 2_555 3_554 ?
Eu1 N1 C1 68.92(9) 2_555 3_555 ?
I1 N1 I1 131.41(7) 1_556 2_554 ?
I1 N1 I1 130.46(6) 1_556 9_546 ?
I1 N1 I1 66.50(5) 1_556 10_554 ?
I1 N1 O1 125.99(12) 1_556 3_554 ?
I1 N1 O1 84.70(12) 1_556 3_555 ?
I1 N1 O1 65.70(17) 1_556 5_455 ?
I1 N1 O1 114.3(3) 1_556 5_555 ?
I1 N1 O1 115.20(6) 1_556 7_554 ?
I1 N1 O1 64.80(6) 1_556 7_555 ?
I1 N1 N1 125.99(12) 1_556 3_554 ?
I1 N1 N1 84.70(12) 1_556 3_555 ?
I1 N1 N1 65.70(17) 1_556 5_455 ?
I1 N1 N1 114.3(3) 1_556 5_555 ?
I1 N1 N1 115.20(6) 1_556 7_554 ?
I1 N1 N1 64.80(6) 1_556 7_555 ?
I1 N1 C1 114.3(3) 1_556 1_555 ?
I1 N1 C1 122.92(6) 1_556 3_554 ?
I1 N1 C1 75.33(6) 1_556 3_555 ?
I1 N1 I1 66.50(5) 2_554 9_546 ?
I1 N1 I1 130.46(6) 2_554 10_554 ?
I1 N1 O1 84.70(12) 2_554 3_554 ?
I1 N1 O1 125.99(12) 2_554 3_555 ?
I1 N1 O1 65.70(17) 2_554 5_455 ?
I1 N1 O1 114.3(3) 2_554 5_555 ?
I1 N1 O1 64.80(6) 2_554 7_554 ?
I1 N1 O1 115.20(6) 2_554 7_555 ?
I1 N1 N1 84.70(12) 2_554 3_554 ?
I1 N1 N1 125.99(12) 2_554 3_555 ?
I1 N1 N1 65.70(17) 2_554 5_455 ?
I1 N1 N1 114.3(3) 2_554 5_555 ?
I1 N1 N1 64.80(6) 2_554 7_554 ?
I1 N1 N1 115.20(6) 2_554 7_555 ?
I1 N1 C1 114.3(3) 2_554 1_555 ?
I1 N1 C1 75.33(6) 2_554 3_554 ?
I1 N1 C1 122.92(6) 2_554 3_555 ?
I1 N1 I1 144.60(6) 9_546 10_554 ?
I1 N1 O1 97.99(9) 9_546 3_554 ?
I1 N1 O1 59.67(9) 9_546 3_555 ?
I1 N1 O1 107.7(2) 9_546 5_455 ?
I1 N1 O1 72.3(2) 9_546 5_555 ?
I1 N1 O1 113.78(5) 9_546 7_554 ?
I1 N1 O1 66.22(5) 9_546 7_555 ?
I1 N1 N1 97.99(9) 9_546 3_554 ?
I1 N1 N1 59.67(9) 9_546 3_555 ?
I1 N1 N1 107.7(2) 9_546 5_455 ?
I1 N1 N1 72.3(2) 9_546 5_555 ?
I1 N1 N1 113.78(5) 9_546 7_554 ?
I1 N1 N1 66.22(5) 9_546 7_555 ?
I1 N1 C1 72.3(3) 9_546 1_555 ?
I1 N1 C1 105.67(5) 9_546 3_554 ?
I1 N1 C1 61.01(5) 9_546 3_555 ?
I1 N1 O1 59.67(9) 10_554 3_554 ?
I1 N1 O1 97.99(9) 10_554 3_555 ?
I1 N1 O1 107.7(2) 10_554 5_455 ?
I1 N1 O1 72.3(2) 10_554 5_555 ?
I1 N1 O1 66.22(5) 10_554 7_554 ?
I1 N1 O1 113.78(5) 10_554 7_555 ?
I1 N1 N1 59.67(9) 10_554 3_554 ?
I1 N1 N1 97.99(9) 10_554 3_555 ?
I1 N1 N1 107.7(2) 10_554 5_455 ?
I1 N1 N1 72.3(2) 10_554 5_555 ?
I1 N1 N1 66.22(5) 10_554 7_554 ?
I1 N1 N1 113.78(5) 10_554 7_555 ?
I1 N1 C1 72.3(3) 10_554 1_555 ?
I1 N1 C1 61.01(5) 10_554 3_554 ?
I1 N1 C1 105.67(5) 10_554 3_555 ?
O1 N1 O1 105.98(10) 3_554 3_555 ?
O1 N1 O1 127.0(3) 3_554 5_455 ?
O1 N1 O1 53.0(2) 3_554 5_555 ?
O1 N1 O1 142.99(12) 3_554 7_555 ?
O1 N1 N1 105.98(10) 3_554 3_555 ?
O1 N1 N1 127.0(3) 3_554 5_455 ?
O1 N1 N1 53.0(2) 3_554 5_555 ?
O1 N1 N1 142.99(12) 3_554 7_555 ?
O1 N1 C1 53.0(3) 3_554 1_555 ?
O1 N1 C1 122.34(9) 3_554 3_555 ?
O1 N1 O1 127.0(3) 3_555 5_455 ?
O1 N1 O1 53.0(2) 3_555 5_555 ?
O1 N1 O1 142.99(12) 3_555 7_554 ?
O1 N1 N1 105.98(10) 3_555 3_554 ?
O1 N1 N1 127.0(3) 3_555 5_455 ?
O1 N1 N1 53.0(2) 3_555 5_555 ?
O1 N1 N1 142.99(12) 3_555 7_554 ?
O1 N1 C1 53.0(3) 3_555 1_555 ?
O1 N1 C1 122.34(9) 3_555 3_554 ?
O1 N1 O1 180.0(4) 5_455 5_555 ?
O1 N1 O1 90.0(2) 5_455 7_554 ?
O1 N1 O1 90.0(2) 5_455 7_555 ?
O1 N1 N1 127.0(3) 5_455 3_554 ?
O1 N1 N1 127.0(3) 5_455 3_555 ?
O1 N1 N1 180.0(4) 5_455 5_555 ?
O1 N1 N1 90.0(2) 5_455 7_554 ?
O1 N1 N1 90.0(2) 5_455 7_555 ?
O1 N1 C1 180.0(5) 5_455 1_555 ?
O1 N1 C1 110.7(2) 5_455 3_554 ?
O1 N1 C1 110.7(2) 5_455 3_555 ?
O1 N1 O1 90.0(3) 5_555 7_554 ?
O1 N1 O1 90.0(3) 5_555 7_555 ?
O1 N1 N1 53.0(2) 5_555 3_554 ?
O1 N1 N1 53.0(2) 5_555 3_555 ?
O1 N1 N1 180.0(4) 5_555 5_455 ?
O1 N1 N1 90.0(3) 5_555 7_554 ?
O1 N1 N1 90.0(3) 5_555 7_555 ?
O1 N1 C1 69.3(2) 5_555 3_554 ?
O1 N1 C1 69.3(2) 5_555 3_555 ?
O1 N1 O1 180.000 7_554 7_555 ?
O1 N1 N1 142.99(12) 7_554 3_555 ?
O1 N1 N1 90.0(2) 7_554 5_455 ?
O1 N1 N1 90.0(3) 7_554 5_555 ?
O1 N1 N1 180.000 7_554 7_555 ?
O1 N1 C1 90.0(3) 7_554 1_555 ?
O1 N1 C1 159.35(5) 7_554 3_555 ?
O1 N1 N1 142.99(12) 7_555 3_554 ?
O1 N1 N1 90.0(2) 7_555 5_455 ?
O1 N1 N1 90.0(3) 7_555 5_555 ?
O1 N1 N1 180.000 7_555 7_554 ?
O1 N1 C1 90.0(3) 7_555 1_555 ?
O1 N1 C1 159.35(5) 7_555 3_554 ?
N1 N1 N1 105.98(10) 3_554 3_555 ?
N1 N1 N1 127.0(3) 3_554 5_455 ?
N1 N1 N1 53.0(2) 3_554 5_555 ?
N1 N1 N1 142.99(12) 3_554 7_555 ?
N1 N1 C1 53.0(3) 3_554 1_555 ?
N1 N1 C1 122.34(9) 3_554 3_555 ?
N1 N1 N1 127.0(3) 3_555 5_455 ?
N1 N1 N1 53.0(2) 3_555 5_555 ?
N1 N1 N1 142.99(12) 3_555 7_554 ?
N1 N1 C1 53.0(3) 3_555 1_555 ?
N1 N1 C1 122.34(9) 3_555 3_554 ?
N1 N1 N1 180.0(4) 5_455 5_555 ?
N1 N1 N1 90.0(2) 5_455 7_554 ?
N1 N1 N1 90.0(2) 5_455 7_555 ?
N1 N1 C1 180.0(5) 5_455 1_555 ?
N1 N1 C1 110.7(2) 5_455 3_554 ?
N1 N1 C1 110.7(2) 5_455 3_555 ?
N1 N1 N1 90.0(3) 5_555 7_554 ?
N1 N1 N1 90.0(3) 5_555 7_555 ?
N1 N1 C1 69.3(2) 5_555 3_554 ?
N1 N1 C1 69.3(2) 5_555 3_555 ?
N1 N1 N1 180.000 7_554 7_555 ?
N1 N1 C1 90.0(3) 7_554 1_555 ?
N1 N1 C1 159.35(5) 7_554 3_555 ?
N1 N1 C1 90.0(3) 7_555 1_555 ?
N1 N1 C1 159.35(5) 7_555 3_554 ?
C1 N1 C1 69.3(3) 1_555 3_554 ?
C1 N1 C1 69.3(3) 1_555 3_555 ?
C1 N1 C1 138.70(5) 3_554 3_555 ?
Eu1 C1 Eu1 104.064(11) 1_555 1_655 ?
Eu1 C1 Eu1 75.94(2) 1_555 2_555 ?
Eu1 C1 Eu1 180.00(2) 1_555 2_655 ?
Eu1 C1 I1 124.46(4) 1_555 9_546 ?
Eu1 C1 I1 55.54(2) 1_555 10_554 ?
Eu1 C1 O1 81.33(12) 1_555 3_554 ?
Eu1 C1 O1 134.98(12) 1_555 3_555 ?
Eu1 C1 O1 142.03(1) 1_555 5_555 ?
Eu1 C1 O1 45.02(6) 1_555 7_554 ?
Eu1 C1 O1 98.67(6) 1_555 7_555 ?
Eu1 C1 N1 81.33(12) 1_555 3_554 ?
Eu1 C1 N1 134.98(12) 1_555 3_555 ?
Eu1 C1 N1 142.03(1) 1_555 5_555 ?
Eu1 C1 N1 45.02(6) 1_555 7_554 ?
Eu1 C1 N1 98.67(6) 1_555 7_555 ?
Eu1 C1 C1 62.724(12) 1_555 3_554 ?
Eu1 C1 C1 117.276(12) 1_555 3_555 ?
Eu1 C1 Eu1 180.00(2) 1_655 2_555 ?
Eu1 C1 Eu1 75.94(2) 1_655 2_655 ?
Eu1 C1 I1 124.46(4) 1_655 9_546 ?
Eu1 C1 I1 55.54(2) 1_655 10_554 ?
Eu1 C1 O1 142.03(1) 1_655 1_555 ?
Eu1 C1 O1 45.02(6) 1_655 3_554 ?
Eu1 C1 O1 98.67(6) 1_655 3_555 ?
Eu1 C1 O1 81.33(12) 1_655 7_554 ?
Eu1 C1 O1 134.98(12) 1_655 7_555 ?
Eu1 C1 N1 142.03(1) 1_655 1_555 ?
Eu1 C1 N1 45.02(6) 1_655 3_554 ?
Eu1 C1 N1 98.67(6) 1_655 3_555 ?
Eu1 C1 N1 81.33(12) 1_655 7_554 ?
Eu1 C1 N1 134.98(12) 1_655 7_555 ?
Eu1 C1 C1 62.724(12) 1_655 3_554 ?
Eu1 C1 C1 117.276(12) 1_655 3_555 ?
Eu1 C1 Eu1 104.064(11) 2_555 2_655 ?
Eu1 C1 I1 55.54(2) 2_555 9_546 ?
Eu1 C1 I1 124.46(4) 2_555 10_554 ?
Eu1 C1 O1 134.98(12) 2_555 3_554 ?
Eu1 C1 O1 81.33(12) 2_555 3_555 ?
Eu1 C1 O1 142.03(1) 2_555 5_555 ?
Eu1 C1 O1 98.67(6) 2_555 7_554 ?
Eu1 C1 O1 45.02(6) 2_555 7_555 ?
Eu1 C1 N1 134.98(12) 2_555 3_554 ?
Eu1 C1 N1 81.33(12) 2_555 3_555 ?
Eu1 C1 N1 142.03(1) 2_555 5_555 ?
Eu1 C1 N1 98.67(6) 2_555 7_554 ?
Eu1 C1 N1 45.02(6) 2_555 7_555 ?
Eu1 C1 C1 117.276(12) 2_555 3_554 ?
Eu1 C1 C1 62.724(12) 2_555 3_555 ?
Eu1 C1 I1 55.54(2) 2_655 9_546 ?
Eu1 C1 I1 124.46(4) 2_655 10_554 ?
Eu1 C1 O1 142.03(1) 2_655 1_555 ?
Eu1 C1 O1 98.67(6) 2_655 3_554 ?
Eu1 C1 O1 45.02(6) 2_655 3_555 ?
Eu1 C1 O1 134.98(12) 2_655 7_554 ?
Eu1 C1 O1 81.33(12) 2_655 7_555 ?
Eu1 C1 N1 142.03(1) 2_655 1_555 ?
Eu1 C1 N1 98.67(6) 2_655 3_554 ?
Eu1 C1 N1 45.02(6) 2_655 3_555 ?
Eu1 C1 N1 134.98(12) 2_655 7_554 ?
Eu1 C1 N1 81.33(12) 2_655 7_555 ?
Eu1 C1 C1 117.276(12) 2_655 3_554 ?
Eu1 C1 C1 62.724(12) 2_655 3_555 ?
I1 C1 I1 180.00(5) 9_546 10_554 ?
I1 C1 O1 90.0(3) 9_546 1_555 ?
I1 C1 O1 113.34(5) 9_546 3_554 ?
I1 C1 O1 66.66(5) 9_546 3_555 ?
I1 C1 O1 90.0(3) 9_546 5_555 ?
I1 C1 O1 113.34(5) 9_546 7_554 ?
I1 C1 O1 66.66(5) 9_546 7_555 ?
I1 C1 N1 90.0(3) 9_546 1_555 ?
I1 C1 N1 113.34(5) 9_546 3_554 ?
I1 C1 N1 66.66(5) 9_546 3_555 ?
I1 C1 N1 90.0(3) 9_546 5_555 ?
I1 C1 N1 113.34(5) 9_546 7_554 ?
I1 C1 N1 66.66(5) 9_546 7_555 ?
I1 C1 C1 115.05(2) 9_546 3_554 ?
I1 C1 C1 64.95(2) 9_546 3_555 ?
I1 C1 O1 90.0(3) 10_554 1_555 ?
I1 C1 O1 66.66(5) 10_554 3_554 ?
I1 C1 O1 113.34(5) 10_554 3_555 ?
I1 C1 O1 90.0(3) 10_554 5_555 ?
I1 C1 O1 66.66(5) 10_554 7_554 ?
I1 C1 O1 113.34(5) 10_554 7_555 ?
I1 C1 N1 90.0(3) 10_554 1_555 ?
I1 C1 N1 66.66(5) 10_554 3_554 ?
I1 C1 N1 113.34(5) 10_554 3_555 ?
I1 C1 N1 90.0(3) 10_554 5_555 ?
I1 C1 N1 66.66(5) 10_554 7_554 ?
I1 C1 N1 113.34(5) 10_554 7_555 ?
I1 C1 C1 64.95(2) 10_554 3_554 ?
I1 C1 C1 115.05(2) 10_554 3_555 ?
O1 C1 O1 110.7(4) 1_555 3_554 ?
O1 C1 O1 110.7(4) 1_555 3_555 ?
O1 C1 O1 180.0(9) 1_555 5_555 ?
O1 C1 O1 69.3(3) 1_555 7_554 ?
O1 C1 O1 69.3(3) 1_555 7_555 ?
O1 C1 N1 110.7(4) 1_555 3_554 ?
O1 C1 N1 110.7(4) 1_555 3_555 ?
O1 C1 N1 180.0(9) 1_555 5_555 ?
O1 C1 N1 69.3(3) 1_555 7_554 ?
O1 C1 N1 69.3(3) 1_555 7_555 ?
O1 C1 C1 90.0(3) 1_555 3_554 ?
O1 C1 C1 90.0(3) 1_555 3_555 ?
O1 C1 O1 138.70(5) 3_554 3_555 ?
O1 C1 O1 69.3(3) 3_554 5_555 ?
O1 C1 O1 180.00(11) 3_554 7_555 ?
O1 C1 N1 110.7(4) 3_554 1_555 ?
O1 C1 N1 138.70(5) 3_554 3_555 ?
O1 C1 N1 69.3(3) 3_554 5_555 ?
O1 C1 N1 180.00(11) 3_554 7_555 ?
O1 C1 C1 159.35(5) 3_554 3_555 ?
O1 C1 O1 69.3(3) 3_555 5_555 ?
O1 C1 O1 180.00(11) 3_555 7_554 ?
O1 C1 N1 110.7(4) 3_555 1_555 ?
O1 C1 N1 138.70(5) 3_555 3_554 ?
O1 C1 N1 69.3(3) 3_555 5_555 ?
O1 C1 N1 180.00(11) 3_555 7_554 ?
O1 C1 C1 159.35(5) 3_555 3_554 ?
O1 C1 O1 110.7(4) 5_555 7_554 ?
O1 C1 O1 110.7(4) 5_555 7_555 ?
O1 C1 N1 180.0(9) 5_555 1_555 ?
O1 C1 N1 69.3(3) 5_555 3_554 ?
O1 C1 N1 69.3(3) 5_555 3_555 ?
O1 C1 N1 110.7(4) 5_555 7_554 ?
O1 C1 N1 110.7(4) 5_555 7_555 ?
O1 C1 C1 90.0(3) 5_555 3_554 ?
O1 C1 C1 90.0(3) 5_555 3_555 ?
O1 C1 O1 138.70(5) 7_554 7_555 ?
O1 C1 N1 69.3(3) 7_554 1_555 ?
O1 C1 N1 180.00(11) 7_554 3_555 ?
O1 C1 N1 110.7(4) 7_554 5_555 ?
O1 C1 N1 138.70(5) 7_554 7_555 ?
O1 C1 C1 159.35(5) 7_554 3_555 ?
O1 C1 N1 69.3(3) 7_555 1_555 ?
O1 C1 N1 180.00(11) 7_555 3_554 ?
O1 C1 N1 110.7(4) 7_555 5_555 ?
O1 C1 N1 138.70(5) 7_555 7_554 ?
O1 C1 C1 159.35(5) 7_555 3_554 ?
N1 C1 N1 110.7(4) 1_555 3_554 ?
N1 C1 N1 110.7(4) 1_555 3_555 ?
N1 C1 N1 180.0(9) 1_555 5_555 ?
N1 C1 N1 69.3(3) 1_555 7_554 ?
N1 C1 N1 69.3(3) 1_555 7_555 ?
N1 C1 C1 90.0(3) 1_555 3_554 ?
N1 C1 C1 90.0(3) 1_555 3_555 ?
N1 C1 N1 138.70(5) 3_554 3_555 ?
N1 C1 N1 69.3(3) 3_554 5_555 ?
N1 C1 N1 180.00(11) 3_554 7_555 ?
N1 C1 C1 159.35(5) 3_554 3_555 ?
N1 C1 N1 69.3(3) 3_555 5_555 ?
N1 C1 N1 180.00(11) 3_555 7_554 ?
N1 C1 C1 159.35(5) 3_555 3_554 ?
N1 C1 N1 110.7(4) 5_555 7_554 ?
N1 C1 N1 110.7(4) 5_555 7_555 ?
N1 C1 C1 90.0(3) 5_555 3_554 ?
N1 C1 C1 90.0(3) 5_555 3_555 ?
N1 C1 N1 138.70(5) 7_554 7_555 ?
N1 C1 C1 159.35(5) 7_554 3_555 ?
N1 C1 C1 159.35(5) 7_555 3_554 ?
C1 C1 C1 180.000 3_554 3_555 ?
