# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Joel Miller'
_publ_contact_author_email       JSMILLER@CHEM.UTAH.EDU

_publ_section_title              
;
Interpenetrating Diruthenium Tetraformate Monocation,
[RuII/III2(O2CH)4]+, Based 3-D Molecule-based Magnets
;
loop_
_publ_author_name
'Joel Miller'
'Bretni S. Kennon'
'P W Stephens'
'Kevin H. Stone'

# Attachment 'Ru2(O2CH)4]3Co.cif'

#=============================================================================
data_BK3115
_database_code_depnum_ccdc_archive 'CCDC 709218'

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
???
;
_chemical_name_common            ?
_chemical_formula_moiety         '(C4 O8 Ru2 1+)3, C6 Co N6 1-'
_chemical_formula_structural     '(Ru2(O2CH)4)3 (Co(CN)6)'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C18 Co N6 O24 Ru6'
_chemical_formula_weight         1349.57
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_length_neutron # include if applicable
? ? ? ? ? ?

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      Cubic
_space_group_name_H-M_alt        Im-3m
_space_group_name_Hall           -I423

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z'
'-x, -z, -y'
'-x, -z, y'
'-x, z, -y'
'-x, z, y'
'-x, y, -z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y, -x, -z'
'-y, -x, z'
'-y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-y, z, x'
'-y, x, -z'
'-y, x, z'
'-y+1/2, -x+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-y+1/2, -z+1/2, -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+1/2, x+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-z, -x, -y'
'-z, -x, y'
'-z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-z, y, x'
'-z, x, -y'
'-z, x, y'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z, -x, -y'
'z, -x, y'
'z, -y, -x'
'z, -y, x'
'z, y, -x'
'z, y, x'
'z, x, -y'
'z, x, y'
'z+1/2, -x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, x+1/2, y+1/2'
'y, -x, -z'
'y, -x, z'
'y, -z, -x'
'y, -z, x'
'y, z, -x'
'y, z, x'
'y, x, -z'
'y, x, z'
'y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'y+1/2, -z+1/2, -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+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'
'x, -y, -z'
'x, -y, z'
'x, -z, -y'
'x, -z, y'
'x, z, -y'
'x, z, y'
'x, y, -z'
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'x+1/2, z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, y+1/2, z+1/2'

_cell_length_a                   12.662060(32)
_cell_length_b                   12.662060(32)
_cell_length_c                   12.662060(32)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2030.080(16)
_cell_formula_units_Z            2

# The next three fields give the specimen dimensions in mm. The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              4 # perpendicular to
# equatorial plane

_pd_spec_size_equat              1.0 # 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.
;
Sample was loaded into a nominal 1.0mm diameter thin-walled glass capillary
;
_pd_spec_mount_mode              transmission # options are 'reflection'
# or 'transmission'

_pd_spec_shape                   cylinder # options are 'cylinder'
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# 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    ?
_exptl_absorpt_correction_type   ? # include if applicable
_exptl_absorpt_process_details   ? # include if applicable
_exptl_absorpt_correction_T_min  ? # include if applicable
_exptl_absorpt_correction_T_max  ? # include if applicable

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

# 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               
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
;
NIST standard reference material 1976(sintered plate of Al2O3).
7 reflections were used to calibrate wavelength and detector zero.
;

_diffrn_ambient_temperature      298
_diffrn_source                   synchrotron
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           synchrotron
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_detector                 'NaI scintillation counter'
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             step # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

# The following six items are used for angular dispersive measurements only.

_diffrn_radiation_wavelength     0.697396
_diffrn_radiation_monochromator  'double Si(111)'

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

_pd_meas_number_of_points        14000
_pd_meas_2theta_range_min        4
_pd_meas_2theta_range_max        46
_pd_meas_2theta_range_inc        0.003

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

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

# 8. REFINEMENT DATA

# 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     
;
Simple_Axial_Model(7.335(76)) function with Rp=9999,Rs=300 in TOPAS-Academic
;
_pd_proc_ls_background_function  
;
Chebyshev polynomial with 12 coeffecients
;
_pd_proc_ls_pref_orient_corr     
;
none
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       8.624
_pd_proc_ls_prof_wR_expected     3.462
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         ?
_refine_ls_R_factor_all          ?

_refine_special_details          
;
The structure was refined as free atoms with the atoms constrained to lie
on their respective special positions. All atoms were refined with independent
isotropic thermal parameters. Hydrogens atoms were not included.
;

_refine_ls_matrix_type           ?
_refine_ls_weighting_scheme      
sigma # options are 'sigma'(based on measured su's)
# or 'calc' (calculated weights)
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     32
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   2.491
_refine_ls_restrained_S_all      ?
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         ?

# 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        4
_pd_proc_2theta_range_max        46
_pd_proc_2theta_range_inc        0.003
_pd_proc_wavelength              0.697396

_pd_block_diffractogram_id       BK3115
# 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       EPICS
_computing_cell_refinement       'TOPAS Academic'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS Academic'
_computing_structure_refinement  'TOPAS Academic'
_computing_molecular_graphics    ?
_computing_publication_material  ?

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ru1a Ru 12 0 0.410090(54) 0 1 3.001(14)
Co1 Co 2 0 0 0 1 1.993(59)
O1a O 48 0.11310(12) 0.41244(19) -0.11310(12) 1 3.894(55)
C1a C 24 0.15094(32) 0.5 -0.15094(32) 1 3.89(18)
N1 N 12 0.23399(45) 0 0 1 5.57(21)
C3 C 12 0.14672(43) 0 0 1 3.26(20)

#==============================================================================
# Additional structures (sections 5-10 and associated data_? identifiers)
# may be added at this point.
#==============================================================================

# 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
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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

# 11. POWDER PROFILE

# Each refinement must be accompanied by a listing of the powder profile
# in CIF format. Each listing should be sent as a separate file consisting
# of one data block containing a single powder profile. The _pd_block_id
# is used to associate each refinement with its corresponding powder profile
# since it must match the field _pd_block_diffractogram_id in section 8.

data_2
_database_code_depnum_ccdc_archive 'CCDC 709219'

_chemical_name_systematic        
;
???
;
_chemical_name_common            ?
_chemical_formula_moiety         '(C4 O8 Ru2 1+)3, C6 Fe N6 1-'
_chemical_formula_structural     '(Ru2(O2CH)4)3 (Fe(CN)6)'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C18 Fe N6 O24 Ru6'
_chemical_formula_weight         1346.48
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_length_neutron # include if applicable
? ? ? ? ? ?

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      Cubic
_space_group_name_H-M_alt        Im-3m
_space_group_name_Hall           -I423

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z'
'-x, -z, -y'
'-x, -z, y'
'-x, z, -y'
'-x, z, y'
'-x, y, -z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y, -x, -z'
'-y, -x, z'
'-y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-y, z, x'
'-y, x, -z'
'-y, x, z'
'-y+1/2, -x+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-y+1/2, -z+1/2, -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+1/2, x+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-z, -x, -y'
'-z, -x, y'
'-z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-z, y, x'
'-z, x, -y'
'-z, x, y'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z, -x, -y'
'z, -x, y'
'z, -y, -x'
'z, -y, x'
'z, y, -x'
'z, y, x'
'z, x, -y'
'z, x, y'
'z+1/2, -x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, x+1/2, y+1/2'
'y, -x, -z'
'y, -x, z'
'y, -z, -x'
'y, -z, x'
'y, z, -x'
'y, z, x'
'y, x, -z'
'y, x, z'
'y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'y+1/2, -z+1/2, -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+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'
'x, -y, -z'
'x, -y, z'
'x, -z, -y'
'x, -z, y'
'x, z, -y'
'x, z, y'
'x, y, -z'
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'x+1/2, z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, y+1/2, z+1/2'

_cell_length_a                   12.70707(75)
_cell_length_b                   12.70707(75)
_cell_length_c                   12.70707(75)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2051.80(36)
_cell_formula_units_Z            2

# The next three fields give the specimen dimensions in mm. The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              4 # perpendicular to
# equatorial plane

_pd_spec_size_equat              1.0 # 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.
;
Sample was loaded into a nominal 1.0mm diameter thin-walled glass capillary.
;
_pd_spec_mount_mode              transmission # options are 'reflection'
# or 'transmission'

_pd_spec_shape                   cylinder # options are 'cylinder'
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# 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    ?
_exptl_absorpt_correction_type   ? # include if applicable
_exptl_absorpt_process_details   ? # include if applicable
_exptl_absorpt_correction_T_min  ? # include if applicable
_exptl_absorpt_correction_T_max  ? # include if applicable

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

# 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               
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
;
NIST standard reference material 1976(sintered plate of Al2O3).
7 reflections were used to calibrate wavelength and detector zero.
;

_diffrn_ambient_temperature      298
_diffrn_source                   synchrotron
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           synchrotron
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_detector                 'NaI scintillation counter'
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             step # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

# The following six items are used for angular dispersive measurements only.

_diffrn_radiation_wavelength     0.69864
_diffrn_radiation_monochromator  'double Si(111)'

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

_pd_meas_number_of_points        5600
_pd_meas_2theta_range_min        3
_pd_meas_2theta_range_max        31
_pd_meas_2theta_range_inc        0.005

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

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

# 8. REFINEMENT DATA

# 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     
;
Simple_Axial_Model(6.89(7)) function with Rp=9999,Rs=300 in TOPAS-Academic
;
_pd_proc_ls_background_function  
;
Chebyshev polynomial with 8 coeffecients
;
_pd_proc_ls_pref_orient_corr     
;
none
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       7.193
_pd_proc_ls_prof_wR_expected     3.248
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         ?
_refine_ls_R_factor_all          ?

_refine_special_details          
;
The structure was refined with the Ru2(O2CH)4 unit modeled as a Z-matrix with
bond lengths and angles determined by the refinement of the Co analogue. All
other atoms were refined as free atoms constrained to lie on their special
positions. All atoms were given the same, isotropic, thermal parameter.
Hydrogen atoms were not included in the refinement.
;

_refine_ls_matrix_type           ?
_refine_ls_weighting_scheme      
sigma # options are 'sigma'(based on measured su's)
# or 'calc' (calculated weights)
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     18
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   2.215
_refine_ls_restrained_S_all      ?
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         ?

# 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        3
_pd_proc_2theta_range_max        31
_pd_proc_2theta_range_inc        0.005
_pd_proc_wavelength              0.69864

_pd_block_diffractogram_id       BK3031
# 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       EPICS
_computing_cell_refinement       'TOPAS Academic'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS Academic'
_computing_structure_refinement  'TOPAS Academic'
_computing_molecular_graphics    ?
_computing_publication_material  ?

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ru1a Ru 12 7.758007e-018 0.4104081 9.700077e-034 1 4.694(69)
Fe1 Fe 2 0 0 0 1 4.694(69)
O1a O 48 0.1127003 0.4127505 -0.1127003 1 4.694(69)
C1a C 24 0.1504033 0.5 -0.1504033 1 4.694(69)
N1 N 12 0.23071(82) 0 0 1 4.694(69)
C3 C 12 0.15016(91) 0 0 1 4.694(69)

#==============================================================================
# Additional structures (sections 5-10 and associated data_? identifiers)
# may be added at this point.
#==============================================================================

# 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
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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

#===END


