# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_FOX
_database_code_depnum_ccdc_archive 'CCDC 1866830'
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2018-11-01 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'B4 H20 N2 Sr'
_chemical_formula_weight         179.04
_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
b 2.05450 23.21850 1.33260 1.02100 1.09790 60.34980 0.70680 0.14030 -0.19320
0.00000 0.00100
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
sr 17.56630 1.55640 9.81840 14.09880 5.42200 0.16640 2.66940 132.37601 2.50640
-1.65700 3.26400
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
0.00400 0.00300
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 b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   8.47444(6)
_cell_length_b                   13.56258(9)
_cell_length_c                   8.57401(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     985.456(12)
_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              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  White # 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   ?
_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_radiation_wavelength     0.69449
_diffrn_ambient_temperature      298
_diffrn_source                   
Synchrotron # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_type           Synchrotron
_diffrn_source_target            ? # Put here the chemical symbol of the anode

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Synchrotron, PILATUS2M detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            
'PILATUS2M detector' # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_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        3358
_pd_meas_2theta_range_min        0.00441
_pd_meas_2theta_range_max        29.62592
_pd_meas_2theta_range_inc        0.008826

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

# 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        1.1803
_pd_proc_ls_prof_wR_factor       1.9648
_pd_proc_ls_prof_wR_expected     0.0899

#  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       6.2690
_pd_proc_ls_prof_cwR_factor      5.7909
_pd_proc_ls_prof_cwR_expected    0.2650

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

_pd_proc_ls_prof_chi2            477.6293
_pd_proc_ls_prof_echi2           544.3467

#  Items related to LS refinement

_refine_ls_R_I_factor            2.2128
_refine_ls_number_reflns         222
_refine_ls_number_parameters     45
_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        -0.0001
_pd_proc_2theta_range_max        29.6214
_pd_proc_2theta_range_inc        0.008826
_pd_proc_wavelength              0.694490

_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    FOX
_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
B1 0.7364(12) 0.4895(8) 0.2385(17) 0.020(3) 1.00000 Uiso B
H1 0.6736(12) 0.5661(8) 0.2766(17) 0.02533 1.00000 Uiso H
H2 0.6694(12) 0.4201(8) 0.2943(17) 0.02533 1.00000 Uiso H
H3 0.8754(12) 0.4906(8) 0.2757(17) 0.02533 1.00000 Uiso H
H4 0.7264(12) 0.4829(8) 0.0951(17) 0.02533 1.00000 Uiso H
Sr 0.50000 0.50000 0.50000 0.0174(4) 1.00000 Uiso Sr
B2 0.9621(14) 0.2827(4) -0.0510(9) 0.029(5) 1.00000 Uiso B
N 1.0211(12) 0.1832(2) 0.0279(10) 0.071(3) 1.00000 Uiso N
H5 0.8799(14) 0.2592(4) -0.1554(9) 0.02533 1.00000 Uiso H
H8 1.0933(12) 0.1969(2) 0.1198(10) 0.02533 1.00000 Uiso H
H9 0.9296(12) 0.1422(2) 0.0680(10) 0.02533 1.00000 Uiso H
H6 0.8932(14) 0.3266(4) 0.0461(9) 0.02533 1.00000 Uiso H
H7 1.0761(14) 0.3247(4) -0.0934(9) 0.02533 1.00000 Uiso H
H10 1.0822(12) 0.1406(2) -0.0485(10) 0.02533 1.00000 Uiso H

# 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_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

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

#=============================================================================
#=============================================================================
# start Validation Reply Form
_vrf_GEOM001_FOX                 
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Structure drawing programs will provide these values. 
;
_vrf_GEOM003_FOX                 
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Structure drawing programs will provide these values.
;
_vrf_GEOM006_FOX                 
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Structure drawing programs will provide these values.
;
_vrf_GEOM007_FOX                 
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Structure drawing programs will provide these values.
;
_vrf_POWD002_FOX                 
;
PROBLEM: _refine_ls_goodness_of_fit_all is missing (this is chi, i.e.
RESPONSE: These values are found in point 8. refinement data
;



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_beta_Sr(BH4)2(NH3BH3)2
_database_code_depnum_ccdc_archive 'CCDC 1866831'
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2018-11-01 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'B4 H20 N2 Sr'
_chemical_formula_weight         179.04
_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
b 2.05450 23.21850 1.33260 1.02100 1.09790 60.34980 0.70680 0.14030 -0.19320
0.00000 0.00100
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
sr 17.56630 1.55640 9.81840 14.09880 5.42200 0.16640 2.66940 132.37601 2.50640
-1.65700 3.26400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ze 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
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
0.00400 0.00300
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   'A b a 2'
_symmetry_space_group_name_Hall  'A 2 -2ac'

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

_cell_length_a                   8.59299(10)
_cell_length_b                   13.68873(15)
_cell_length_c                   8.50066(10)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     999.908(20)
_cell_formula_units_Z            4
_cell_measurement_temperature    344
_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              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  white # 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   ?
_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_radiation_wavelength     0.69449
_diffrn_ambient_temperature      344
_diffrn_source                   
Synchrotron # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_type           Synchrotron
_diffrn_source_target            ? # Put here the chemical symbol of the anode

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Synchrotron, PILATUS2M detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            
'PILATUS2M detector' # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_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        3358
_pd_meas_2theta_range_min        0.00441
_pd_meas_2theta_range_max        29.62592
_pd_meas_2theta_range_inc        0.008826

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

# 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        1.6872
_pd_proc_ls_prof_wR_factor       2.7772
_pd_proc_ls_prof_wR_expected     0.0899

#  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       10.2148
_pd_proc_ls_prof_cwR_factor      8.9246
_pd_proc_ls_prof_cwR_expected    0.2888

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

_pd_proc_ls_prof_chi2            954.7999
_pd_proc_ls_prof_echi2           1116.1096

#  Items related to LS refinement

_refine_ls_R_I_factor            3.6651
_refine_ls_number_reflns         125
_refine_ls_number_parameters     48
_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        0.0003
_pd_proc_2theta_range_max        29.6218
_pd_proc_2theta_range_inc        0.008826
_pd_proc_wavelength              0.694490

_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    FOX
_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 # Not in version 2.0.1
_atom_site_type_symbol
B1 0.71519 0.01582 0.72472 0.003(6) 1.00000 Uiso B
H1 0.66762 0.09148 0.78611 0.01267 1.00000 Uiso H
H2 0.71808 -0.04895 0.82443 0.01267 1.00000 Uiso H
H3 0.63093 -0.01139 0.61649 0.01267 1.00000 Uiso H
H4 0.84560 0.03182 0.67014 0.01267 1.00000 Uiso H
Sr 0.00000 0.00000 0.50000 0.0288(7) 1.00000 Uiso Sr
B2 0.55635 0.28438 -0.52640 0.034(6) 1.00000 Uiso B
H5 0.67735 0.27012 -0.59922 0.01267 1.00000 Uiso H
H6 0.45770 0.32466 -0.60804 0.01267 1.00000 Uiso H
H7 0.58439 0.33196 -0.40880 0.01267 1.00000 Uiso H
H8 0.55713 0.14904 -0.38927 0.01267 1.00000 Uiso H
H9 0.48143 0.13283 -0.56705 0.01267 1.00000 Uiso H
H10 0.37988 0.18699 -0.42511 0.01267 1.00000 Uiso H
N 0.48887 0.18107 -0.47410 0.066(3) 1.00000 Uiso N

# 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_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

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

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

# start Validation Reply Form
_vrf_GEOM001_beta_SrBH42NH3BH32  
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Structure drawing programs will provide these values.
;
_vrf_GEOM003_beta_SrBH42NH3BH32  
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Structure drawing programs will provide these values.
;
_vrf_GEOM006_beta_SrBH42NH3BH32  
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Structure drawing programs will provide these values.
;
_vrf_GEOM007_beta_SrBH42NH3BH32  
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Structure drawing programs will provide these values.
;
_vrf_POWD002_beta_SrBH42NH3BH32  
;
PROBLEM: _refine_ls_goodness_of_fit_all is missing (this is chi, i.e.
RESPONSE: These values are found in point 8. refinement data
;
_vrf_PLAT413_beta_SrBH42NH3BH32  
;
PROBLEM: Short Inter XH3 .. XHn     H1       ..H6       .       1.81 Ang.  
RESPONSE: This distance is between hydrogen of different charge.
;
_vrf_PLAT245_beta_SrBH42NH3BH32  
;
PROBLEM: U(iso) H8        Smaller than U(eq) N         by      0.053 Ang**2
RESPONSE: The displacement parameter has not been refined for H.
;
_vrf_PLAT415_beta_SrBH42NH3BH32  
;
PROBLEM: Short Inter D-H..H-X       H1       ..H8       .       1.94 Ang.  
RESPONSE: This distance is between hydrogen of different charge.
;
