# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_CaIobPbcn
_database_code_depnum_ccdc_archive 'CCDC 1901394'
loop_
_audit_author_name
_audit_author_address
'Franziska Emmerling'
;BAM Federal Institute for Materials Research and Testing 
Germany
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;
_chemical_name_mineral           'Ca-Anthranilate trihydrate'

# 1. CHEMICAL DATA

_chemical_name_common            'Ca-Anthranilate trihydrate'
_chemical_formula_structural     'Ca-Anthranilate trihydrate'
_chemical_formula_moiety         'C14 H18 Ca N2 O7'
_chemical_formula_sum            'C14 H18 Ca N2 O7'
_chemical_formula_weight         366.38
_chemical_compound_source        'Mechanochemical synthesis'
_exptl_crystal_description       powder
_exptl_crystal_colour            white

# 2. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_Int_Tables_number      60

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 1/2+x,1/2+y,1/2-z
7 1/2-x,1/2+y,z
8 x,-y,1/2+z

_cell_length_a                   28.4326(6)
_cell_length_b                   7.33162(12)
_cell_length_c                   7.92571(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1652.17(5)
_cell_formula_units_Z            4


_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    3.642


# 3. EXPERIMENTAL DATA

_pd_meas_2theta_range_min        5.4
_pd_meas_2theta_range_max        66
_pd_proc_2theta_range_inc        0.009
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  ?

_cell_measurement_temperature    293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_measurement_device_type  'D8 Discover Bruker'
_pd_spec_mount_mode              transmission
_pd_spec_mounting                '0.5 mm glass capillary'

_diffrn_ambient_temperature      293(2)

loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056

# 4. REFINEMENT DATA

_computing_cell_refinement       'TOPAS Academic (Coelho, 2007)'
_computing_data_reduction        'DASH (David et al., 2006)'
_computing_structure_solution    'DASH (David et al., 2006)'
_computing_structure_refinement  'TOPAS Academic (Coelho, 2007)'
_computing_molecular_graphics    'Diamond (Crystal Impact GbR,2014)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_pd_proc_ls_prof_wR_factor       2.69
_refine_ls_goodness_of_fit_all   2.31
_refine_ls_R_I_factor            2.213



# 5. ATOMIC COORDINATES 


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
Ca1 Ca 4 0 0.1731 0.25 1 3
O1 O 8 0.06030(17) 0.2177(6) 0.4447(6) 1 3
C1 C 8 0.0738 0.1671 0.5889 1 3
N1 N 8 0.1308 0.467 0.4481 1 3
O2 O 8 0.04810(16) 0.0852(6) 0.6939(5) 1 3
C2 C 8 0.1241 0.2038 0.6378 1 3
C3 C 8 0.1511 0.345 0.5627 1 3
O3w O 4 0 0.5022 0.25 1 3
C4 C 8 0.198 0.3671 0.6139 1 3
O4w O 8 0.04870(18) 0.2685(5) 0.0044(7) 1 3
C5 C 8 0.2179 0.2547 0.7346 1 3
C6 C 8 0.1913 0.1167 0.8103 1 3
C7 C 8 0.145 0.0929 0.7606 1 3
H1 H 8 0.1065 0.421 0.39 1 3
H2 H 8 0.1524 0.526 0.389 1 3
H3 H 8 -0.0057 0.564 0.172 1 3
H4 H 8 0.2152 0.455 0.572 1 3
H5 H 8 0.0533 0.198 -0.083 1 3
H6 H 8 0.0731 0.33 0.008 1 3
H7 H 8 0.2504 0.267 0.77 1 3
H8 H 8 0.2049 0.039 0.894 1 3
H9 H 8 0.1256 -0.002 0.808 1 3


# 6. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.330(5) . . yes
Ca1 O3W 2.4128(1) . . yes
Ca1 O4W 2.489(5) . . yes
Ca1 O1 2.330(5) . 4_555 yes
Ca1 O4W 2.489(5) . 4_555 yes
Ca1 O2 2.378(4) . 5_556 yes
Ca1 O2 2.378(4) . 8_554 yes
O1 C1 1.261(5) . . yes
O2 C1 1.260(4) . . yes
N1 C3 1.3994(1) . . yes
O3W H3 0.7800 . . no
O3W H3 0.7800 . 4_555 no
O4W H5 0.8700 . . no
O4W H6 0.8300 . . no
N1 H1 0.9000 . . no
N1 H2 0.8900 . . no
C1 C2 1.5060(1) . . no
C2 C7 1.4005(1) . . no
C2 C3 1.4196(1) . . no
C3 C4 1.4033(1) . . no
C4 C5 1.3836(1) . . no
C5 C6 1.3984(1) . . no
C6 C7 1.3851(1) . . no
C4 H4 0.8700 . . no
C5 H7 0.9700 . . no
C6 H8 0.9600 . . no
C7 H9 0.9600 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O3W 81.93(11) . . . yes
O1 Ca1 O4W 93.97(17) . . . yes
O1 Ca1 O1 163.86(15) . . 4_555 yes
O1 Ca1 O4W 81.49(17) . . 4_555 yes
O1 Ca1 O2 114.28(15) . . 5_556 yes
O1 Ca1 O2 79.19(15) . . 8_554 yes
O3W Ca1 O4W 73.68(9) . . . yes
O1 Ca1 O3W 81.93(11) 4_555 . . yes
O3W Ca1 O4W 73.68(9) . . 4_555 yes
O2 Ca1 O3W 142.79(11) 5_556 . . yes
O2 Ca1 O3W 142.79(11) 8_554 . . yes
O1 Ca1 O4W 81.49(17) 4_555 . . yes
O4W Ca1 O4W 147.36(12) . . 4_555 yes
O2 Ca1 O4W 133.63(14) 5_556 . . yes
O2 Ca1 O4W 75.97(14) 8_554 . . yes
O1 Ca1 O4W 93.97(17) 4_555 . 4_555 yes
O1 Ca1 O2 79.19(15) 4_555 . 5_556 yes
O1 Ca1 O2 114.28(15) 4_555 . 8_554 yes
O2 Ca1 O4W 75.97(14) 5_556 . 4_555 yes
O2 Ca1 O4W 133.63(14) 8_554 . 4_555 yes
O2 Ca1 O2 74.42(15) 5_556 . 8_554 yes
Ca1 O1 C1 141.5(3) . . . yes
Ca1 O2 C1 146.8(3) 5_556 . . yes
H3 O3W H3 109.00 . . 4_555 no
Ca1 O3W H3 125.00 . . 4_555 no
Ca1 O3W H3 125.00 . . . no
Ca1 O4W H6 126.00 . . . no
Ca1 O4W H5 122.00 . . . no
H5 O4W H6 103.00 . . . no
C3 N1 H2 112.00 . . . no
C3 N1 H1 114.00 . . . no
O1 C1 O2 124.2(3) . . . yes
O1 C1 C2 118.0(2) . . . yes
O2 C1 C2 117.8(2) . . . yes
H1 N1 H2 117.00 . . . no
C1 C2 C3 122.41 . . . no
C1 C2 C7 118.56 . . . no
C3 C2 C7 119.03 . . . no
C2 C3 C4 118.48 . . . no
N1 C3 C4 120.39 . . . yes
N1 C3 C2 121.01 . . . yes
C3 C4 C5 121.32 . . . no
C4 C5 C6 120.42 . . . no
C5 C6 C7 118.89 . . . no
C2 C7 C6 121.85 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 118.00 . . . no
C4 C5 H7 122.00 . . . no
C6 C5 H7 117.00 . . . no
C5 C6 H8 121.00 . . . no
C7 C6 H8 120.00 . . . no
C2 C7 H9 117.00 . . . no
C6 C7 H9 122.00 . . . no

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3W Ca1 O1 C1 131.0(5) . . . . no
O4W Ca1 O1 C1 -156.2(5) . . . . no
O4W Ca1 O1 C1 56.4(5) 4_555 . . . no
O2 Ca1 O1 C1 -14.0(5) 5_556 . . . no
O2 Ca1 O1 C1 -81.3(5) 8_554 . . . no
Ca1 O1 C1 O2 -15.4(6) . . . . no
Ca1 O1 C1 C2 163.5(3) . . . . no
Ca1 O2 C1 O1 57.7(6) 5_556 . . . no
Ca1 O2 C1 C2 -121.1(5) 5_556 . . . no
O1 C1 C2 C3 23.9(2) . . . . no
O1 C1 C2 C7 -155.4(2) . . . . no
O2 C1 C2 C3 -157.2(2) . . . . no
O2 C1 C2 C7 23.6(2) . . . . no
C1 C2 C3 N1 5.15 . . . . no
C1 C2 C3 C4 -178.83 . . . . no
C7 C2 C3 N1 -175.57 . . . . no
C7 C2 C3 C4 0.45 . . . . no
C1 C2 C7 C6 179.06 . . . . no
C3 C2 C7 C6 -0.25 . . . . no
N1 C3 C4 C5 176.08 . . . . no
C2 C3 C4 C5 0.03 . . . . no
C3 C4 C5 C6 -0.75 . . . . no
C4 C5 C6 C7 0.94 . . . . no
C5 C6 C7 C2 -0.44 . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N1 H1 O1 0.9000 2.0300 2.713(5) 132.00 . yes
O3W H3 O4W 0.7800 2.2300 2.968(5) 158.00 5_565 yes
O4W H5 O2 0.8700 1.9600 2.804(7) 163.00 1_554 yes
O4W H6 N1 0.8300 2.2700 3.067(5) 163.00 8_564 yes
C7 H9 O2 0.9600 2.4700 2.806(5) 100.00 . yes

#===END
####################################################################### 
# 
# 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_Sr8Iob
_database_code_depnum_ccdc_archive 'CCDC 1901395'
loop_
_audit_author_name
_audit_author_address
'Franziska Emmerling'
;BAM Federal Institute for Materials Research and Testing 
Germany
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;
_chemical_name_mineral           'Sr-Anthranilate trihydrate'

# 1. CHEMICAL DATA

_chemical_name_common            'Sr-Anthranilate trihydrate'
_chemical_formula_structural     'Sr-Anthranilate trihydrate'
_chemical_formula_moiety         'C14 H16 N2 O6 Sr, H2 O'
_chemical_formula_sum            'C14 H18 N2 O7 Sr'
_chemical_formula_weight         413.92
_chemical_compound_source        'Mechanochemical synthesis'
_exptl_crystal_description       powder
_exptl_crystal_colour            white


# 2. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 2'
_symmetry_Int_Tables_number      5

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z

_cell_length_a                   32.0848(9)
_cell_length_b                   7.83242(14)
_cell_length_c                   6.87904(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.157(2)
_cell_angle_gamma                90
_cell_volume                     1701.62(7)
_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    4.759



# 3. EXPERIMENTAL DATA

_pd_meas_2theta_range_min        5.1
_pd_meas_2theta_range_max        65
_pd_proc_2theta_range_inc        0.009
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  ?

_cell_measurement_temperature    293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_measurement_device_type  'D8 Discover Bruker'
_pd_spec_mount_mode              transmission
_pd_spec_mounting                '0.5 mm glass capillary'

_diffrn_ambient_temperature      293(2)

loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056

# 4. REFINEMENT DATA

_computing_cell_refinement       'TOPAS Academic (Coelho, 2007)'
_computing_data_reduction        'DASH (David et al., 2006)'
_computing_structure_solution    'DASH (David et al., 2006)'
_computing_structure_refinement  'TOPAS Academic (Coelho, 2007)'
_computing_molecular_graphics    'Diamond (Crystal Impact GbR,2014)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_pd_proc_ls_prof_wR_factor       3.19
_refine_ls_goodness_of_fit_all   4.30
_refine_ls_R_I_factor            2.162


# 5. ATOMIC COORDINATES 

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
Sr1 Sr 4 0.02960(10) 0.5364(8) 0.2745(4) 1 3
C1 C 4 0.0957 0.1836 0.4386 1 3
O1 O 4 -0.0538(4) 0.611(2) 0.3718(16) 1 3
N1 N 4 0.1469(5) 0.220(2) 0.1307(18) 1 3
C2 C 4 0.1396 0.1124 0.4555 1 3
O2 O 4 -0.0434(4) 0.6160(19) 0.065(2) 1 3
N2 N 4 -0.1085(5) 0.734(2) -0.208(2) 1 3
C3 C 4 0.1644 0.1377 0.3062 1 3
O3 O 4 0.0857(5) 0.3107(17) 0.328(2) 1 3
O4 O 4 0.0701(4) 0.1126(17) 0.5333(15) 1 3
C4 C 4 0.2056 0.072 0.3374 1 3
O5w O 2 0 0.313(3) 0.5 1 3
C5 C 4 0.2216 -0.019 0.5044 1 3
C6 C 4 0.1973 -0.0506 0.6483 1 3
C7 C 4 0.1567 0.019 0.6207 1 3
O7w O 4 0.0217(6) 0.873(2) 0.271(2) 1 3
C8 C 4 -0.0674 0.6166 0.1922 1 3
C9 C 4 -0.1151 0.6123 0.1179 1 3
C10 C 4 -0.1336 0.6661 -0.0725 1 3
C11 C 4 -0.1772 0.6455 -0.1311 1 3
C12 C 4 -0.2016 0.5727 -0.0093 1 3
C13 C 4 -0.1839 0.522 0.1798 1 3
C14 C 4 -0.1404 0.537 0.2382 1 3
H1 H 4 0.161 0.202 0.041 1 3
H2 H 4 0.124 0.33 0.141 1 3
H3 H 4 -0.123 0.812 -0.321 1 3
H4 H 4 -0.086 0.799 -0.148 1 3
H5 H 4 0.218 0.087 0.234 1 3
H7 H 4 0.022 0.26 0.55 1 3
H8 H 4 0.247 -0.072 0.516 1 3
H11 H 4 0.209 -0.118 0.754 1 3
H12 H 4 0.14 0.006 0.723 1 3
H13 H 4 0.032 0.94 0.366 1 3
H14 H 4 0.041 0.874 0.201 1 3
H17 H 4 -0.189 0.682 -0.246 1 3
H18 H 4 -0.236 0.564 -0.065 1 3
H19 H 4 -0.199 0.431 0.249 1 3
H20 H 4 -0.128 0.501 0.346 1 3
O6w O 2 0 0.297(3) 1 1 3
H9 H 4 -0.021 0.24 1.03 1 3
O8w O 4 0.0633(4) 0.066(3) 0.9184(16) 1 3
H15 H 4 0.0869 0.096 0.987 1 3
H16 H 4 0.068 0.08 0.801 1 3


# 6. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O2 2.600(14) . . yes
Sr1 O3 2.503(16) . . yes
Sr1 O5W 2.625(16) . . yes
Sr1 O7W 2.648(17) . . yes
Sr1 O6W 2.711(17) . 1_554 yes
Sr1 O2 2.531(14) . 2_555 yes
Sr1 O1 2.490(12) . 2_556 yes
O1 C8 1.236(11) . . yes
O2 C8 1.263(13) . . yes
O3 C1 1.260(13) . . yes
O4 C1 1.264(12) . . yes
N1 C3 1.396(13) . . yes
N2 C10 1.437(15) . . yes
O5W H7 0.8400 . 2_556 no
O5W H7 0.8400 . . no
O6W H9 0.8600 . 2_557 no
O6W H9 0.8600 . . no
O7W H13 0.8600 . . no
O7W H14 0.8500 . . no
N1 H1 0.8400 . . no
N1 H2 1.1400 . . no
C1 C2 1.5002(1) . . no
C2 C3 1.4197(1) . . no
C2 C7 1.3812(1) . . no
N2 H3 1.0300 . . no
N2 H4 0.9200 . . no
C3 C4 1.3994(1) . . no
C4 C5 1.3723(1) . . no
C5 C6 1.3861(1) . . no
C6 C7 1.3939(1) . . no
C8 C9 1.5260(1) . . no
C9 C10 1.4040(1) . . no
C9 C14 1.3887(1) . . no
C10 C11 1.3952(1) . . no
C11 C12 1.3680(1) . . no
C12 C13 1.3827(1) . . no
C13 C14 1.3876(1) . . no
C4 H5 0.8800 . . no
C5 H8 0.9100 . . no
C6 H11 0.9200 . . no
C7 H12 0.9600 . . no
O8W H15 0.8500 . . no
O8W H16 0.8500 . . no
C11 H17 0.8600 . . no
C12 H18 1.1000 . . no
C13 H19 1.0300 . . no
C14 H20 0.8300 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sr1 O3 143.6(5) . . . yes
O2 Sr1 O5W 95.9(3) . . . yes
O2 Sr1 O7W 71.4(5) . . . yes
O2 Sr1 O6W 67.0(4) . . 1_554 yes
O2 Sr1 O2 73.5(4) . . 2_555 yes
O1 Sr1 O2 125.5(5) 2_556 . . yes
O3 Sr1 O5W 76.6(5) . . . yes
O3 Sr1 O7W 140.3(6) . . . yes
O3 Sr1 O6W 76.6(5) . . 1_554 yes
O2 Sr1 O3 94.1(5) 2_555 . . yes
O1 Sr1 O3 86.0(5) 2_556 . . yes
O5W Sr1 O7W 128.7(5) . . . yes
O5W Sr1 O6W 80.3(4) . . 1_554 yes
O2 Sr1 O5W 148.2(5) 2_555 . . yes
O1 Sr1 O5W 70.2(4) 2_556 . . yes
O6W Sr1 O7W 131.4(5) 1_554 . . yes
O2 Sr1 O7W 77.2(5) 2_555 . . yes
O1 Sr1 O7W 77.8(5) 2_556 . . yes
O2 Sr1 O6W 67.9(4) 2_555 . 1_554 yes
O1 Sr1 O6W 148.6(5) 2_556 . 1_554 yes
O1 Sr1 O2 140.3(5) 2_556 . 2_555 yes
Sr1 O1 C8 168.3(11) 2_556 . . yes
Sr1 O2 C8 102.5(7) . . . yes
Sr1 O2 Sr1 99.5(5) . . 2_555 yes
Sr1 O2 C8 150.1(9) 2_555 . . yes
Sr1 O3 C1 138.3(10) . . . yes
Sr1 O5W Sr1 96.4(8) . . 2_556 yes
Sr1 O6W Sr1 92.5(7) 1_556 . 2_556 yes
Sr1 O5W H7 102.00 2_556 . 2_556 no
Sr1 O5W H7 102.00 . . . no
Sr1 O5W H7 117.00 . . 2_556 no
Sr1 O5W H7 117.00 2_556 . . no
H7 O5W H7 121.00 . . 2_556 no
H9 O6W H9 118.00 . . 2_557 no
Sr1 O6W H9 109.00 1_556 . 2_557 no
Sr1 O6W H9 109.00 2_556 . . no
Sr1 O6W H9 113.00 1_556 . . no
Sr1 O6W H9 113.00 2_556 . 2_557 no
Sr1 O7W H13 125.00 . . . no
Sr1 O7W H14 86.00 . . . no
H13 O7W H14 102.00 . . . no
C3 N1 H2 117.00 . . . no
H1 N1 H2 127.00 . . . no
C3 N1 H1 112.00 . . . no
O3 C1 O4 122.7(9) . . . yes
O3 C1 C2 118.4(7) . . . yes
O4 C1 C2 118.9(6) . . . yes
C1 C2 C3 122.03(1) . . . no
C1 C2 C7 119.47(1) . . . no
C3 C2 C7 118.50(1) . . . no
H3 N2 H4 103.00 . . . no
C10 N2 H3 119.00 . . . no
C10 N2 H4 114.00 . . . no
N1 C3 C2 119.9(7) . . . yes
N1 C3 C4 121.8(6) . . . yes
C2 C3 C4 118.20(1) . . . no
C3 C4 C5 121.55(1) . . . no
C4 C5 C6 121.07(1) . . . no
C5 C6 C7 117.57(1) . . . no
C2 C7 C6 123.05(1) . . . no
O2 C8 C9 117.8(6) . . . yes
O1 C8 C9 119.4(6) . . . yes
O1 C8 O2 122.8(8) . . . yes
C8 C9 C14 117.83(1) . . . no
C10 C9 C14 119.21(1) . . . no
C8 C9 C10 122.68(1) . . . no
N2 C10 C9 121.5(6) . . . yes
N2 C10 C11 120.2(6) . . . yes
C9 C10 C11 118.18(1) . . . no
C10 C11 C12 121.61(1) . . . no
C11 C12 C13 120.76(1) . . . no
C12 C13 C14 118.25(1) . . . no
C9 C14 C13 121.82(1) . . . no
C3 C4 H5 112.00 . . . no
C5 C4 H5 126.00 . . . no
C4 C5 H8 121.00 . . . no
C6 C5 H8 118.00 . . . no
C5 C6 H11 118.00 . . . no
C7 C6 H11 125.00 . . . no
C2 C7 H12 118.00 . . . no
C6 C7 H12 119.00 . . . no
H15 O8W H16 102.00 . . . no
C10 C11 H17 119.00 . . . no
C12 C11 H17 120.00 . . . no
C13 C12 H18 122.00 . . . no
C11 C12 H18 117.00 . . . no
C12 C13 H19 119.00 . . . no
C14 C13 H19 117.00 . . . no
C9 C14 H20 116.00 . . . no
C13 C14 H20 122.00 . . . no

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Sr1 O2 C8 114.1(9) . . . . no
O3 Sr1 O2 Sr1 -45.6(10) . . . 2_555 no
O5W Sr1 O2 C8 38.8(9) . . . . no
O5W Sr1 O2 Sr1 -121.0(6) . . . 2_555 no
O7W Sr1 O2 C8 -90.2(8) . . . . no
O7W Sr1 O2 Sr1 110.1(6) . . . 2_555 no
O6W Sr1 O2 C8 115.6(9) 1_554 . . . no
O2 Sr1 O2 C8 -171.9(9) 2_555 . . . no
O2 Sr1 O2 Sr1 28.4(5) 2_555 . . 2_555 no
O1 Sr1 O2 C8 -31.2(11) 2_556 . . . no
O1 Sr1 O2 Sr1 169.2(5) 2_556 . . 2_555 no
O2 Sr1 O3 C1 -94.6(14) . . . . no
O5W Sr1 O3 C1 -13.0(13) . . . . no
O7W Sr1 O3 C1 123.0(13) . . . . no
O6W Sr1 O3 C1 -96.0(14) 1_554 . . . no
O2 Sr1 O3 C1 -162.2(13) 2_555 . . . no
O1 Sr1 O3 C1 57.7(14) 2_556 . . . no
O2 Sr1 O5W Sr1 -76.7(3) . . . 2_556 no
O3 Sr1 O5W Sr1 139.5(3) . . . 2_556 no
O7W Sr1 O5W Sr1 -5.8(5) . . . 2_556 no
O2 Sr1 O2 Sr1 -27.6(5) . . 2_555 2_555 no
O2 Sr1 O2 C8 -165(2) . . 2_555 2_555 no
O3 Sr1 O2 Sr1 117.5(5) . . 2_555 2_555 no
O3 Sr1 O2 C8 -20(2) . . 2_555 2_555 no
O7W Sr1 O2 Sr1 -101.7(6) . . 2_555 2_555 no
O7W Sr1 O2 C8 121(2) . . 2_555 2_555 no
Sr1 O2 C8 O1 148.2(17) 2_555 . . . no
Sr1 O2 C8 C9 -164.3(2) . . . . no
Sr1 O2 C8 O1 11.6(13) . . . . no
Sr1 O2 C8 C9 -28(2) 2_555 . . . no
Sr1 O3 C1 O4 18.0(17) . . . . no
Sr1 O3 C1 C2 -163.0(9) . . . . no
O4 C1 C2 C7 -24.3(6) . . . . no
O3 C1 C2 C3 -23.4(7) . . . . no
O3 C1 C2 C7 156.7(7) . . . . no
O4 C1 C2 C3 155.7(6) . . . . no
C1 C2 C3 C4 177.73(1) . . . . no
C7 C2 C3 N1 175.0(7) . . . . no
C7 C2 C3 C4 -2.35(1) . . . . no
C1 C2 C3 N1 -4.9(7) . . . . no
C1 C2 C7 C6 -179.61(1) . . . . no
C3 C2 C7 C6 0.46(1) . . . . no
N1 C3 C4 C5 -175.4(7) . . . . no
C2 C3 C4 C5 1.89(1) . . . . no
C3 C4 C5 C6 0.55(1) . . . . no
C4 C5 C6 C7 -2.44(1) . . . . no
C5 C6 C7 C2 1.94(1) . . . . no
O1 C8 C9 C10 161.3(8) . . . . no
O1 C8 C9 C14 -24.9(8) . . . . no
O2 C8 C9 C10 -22.7(8) . . . . no
O2 C8 C9 C14 151.1(8) . . . . no
C8 C9 C10 N2 -1.9(7) . . . . no
C8 C9 C10 C11 175.43(1) . . . . no
C14 C9 C10 N2 -175.7(7) . . . . no
C14 C9 C10 C11 1.70(1) . . . . no
C8 C9 C14 C13 -177.71(1) . . . . no
C10 C9 C14 C13 -3.68(1) . . . . no
N2 C10 C11 C12 176.4(7) . . . . no
C9 C10 C11 C12 -1.00(1) . . . . no
C10 C11 C12 C13 2.20(1) . . . . no
C11 C12 C13 C14 -3.99(1) . . . . no
C12 C13 C14 C9 4.78(1) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N1 H2 O3 1.1400 1.9400 2.67(2) 118.00 . yes
N2 H4 O2 0.9200 2.3200 2.71(2) 106.00 . yes
N2 H4 O7W 0.9200 2.4300 3.09(2) 128.00 2_555 yes
O5W H7 O4 0.8400 1.9500 2.719(19) 153.00 . yes
O6W H9 O8W 0.8600 2.0000 2.85(2) 168.00 2_557 yes
O7W H13 O4 0.8600 2.0400 2.86(2) 162.00 1_565 yes
O7W H14 N2 0.8500 2.4200 3.09(2) 136.00 2_555 yes
O8W H15 N1 0.8500 2.2300 3.07(2) 169.00 1_556 yes
O8W H16 O4 0.8500 1.8700 2.721(15) 172.00 . yes
C14 H20 O1 0.8300 2.5100 2.829(13) 104.00 . yes

#===END
####################################################################### 
# 
# 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_BaIobPbcn
_database_code_depnum_ccdc_archive 'CCDC 1901396'
loop_
_audit_author_name
_audit_author_address
'Franziska Emmerling'
;BAM Federal Institute for Materials Research and Testing 
Germany
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;
_chemical_name_mineral           'Ba-Anthranilate monohydrate'

# 1. CHEMICAL DATA

_chemical_formula_moiety         'C14 H14 Ba N2 O5'
_chemical_formula_sum            'C14 H14 Ba N2 O5'
_chemical_formula_weight         427.60
_chemical_compound_source        'Mechanochemical synthesis'

_exptl_crystal_description       powder
_exptl_crystal_colour            white


# 2. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_Int_Tables_number      60

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 1/2+x,1/2+y,1/2-z
7 1/2-x,1/2+y,z
8 x,-y,1/2+z

_cell_length_a                   31.0208(11)
_cell_length_b                   12.1669(4)
_cell_length_c                   7.8220(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2952.24(17)
_cell_formula_units_Z            8

_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    2.679


# 3. EXPERIMENTAL DATA

_pd_meas_2theta_range_min        1.2
_pd_meas_2theta_range_max        54
_pd_proc_2theta_range_inc        0.015
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  ?

_cell_measurement_temperature    293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_measurement_device_type  'Stoe Stadi MP'
_pd_spec_mount_mode              transmission
_pd_spec_mounting                '0.5 mm glass capillary'

_diffrn_ambient_temperature      293(2)

loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
MoK\a~1~ 0.709300

# 4. REFINEMENT DATA

_computing_cell_refinement       'TOPAS Academic (Coelho, 2007)'
_computing_data_reduction        'DASH (David et al., 2006)'
_computing_structure_solution    'DASH (David et al., 2006)'
_computing_structure_refinement  'TOPAS Academic (Coelho, 2007)'
_computing_molecular_graphics    'Diamond (Crystal Impact GbR,2014)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_pd_proc_ls_prof_wR_factor       4.65
_refine_ls_goodness_of_fit_all   2.95
_refine_ls_R_I_factor            1.863

# 5. ATOMIC COORDINATES 

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
Ba1 Ba 8 -0.2692 -0.3085 0.1738 1 3
O1 O 8 -0.2876 -0.3376 -0.1726 1 3
O2 O 8 -0.3043 -0.4865 -0.3256 1 3
O3 O 8 -0.1911 -0.2673 -0.046 1 3
O4 O 8 -0.1907 -0.4152 0.12 1 3
O5w O 8 -0.2373 -0.3995 0.4908 1 3
N1 N 8 -0.3498 -0.226 -0.0089 1 3
C1 C 8 -0.315 -0.4063 -0.2321 1 3
C2 C 8 -0.3616 -0.3915 -0.188 1 3
C3 C 8 -0.3772 -0.305 -0.0836 1 3
C4 C 8 -0.4213 -0.2993 -0.0498 1 3
C5 C 8 -0.45 -0.3745 -0.117 1 3
C6 C 8 -0.435 -0.4585 -0.2246 1 3
C7 C 8 -0.3913 -0.4664 -0.2581 1 3
N2 N 8 -0.1159 -0.5145 0.189 1 3
C8 C 8 -0.1711 -0.342 0.0349 1 3
C9 C 8 -0.1229 -0.3427 0.0291 1 3
C10 C 8 -0.0978 -0.4261 0.1062 1 3
C11 C 8 -0.0527 -0.4219 0.0885 1 3
C12 C 8 -0.0328 -0.3377 0.0011 1 3
C13 C 8 -0.0568 -0.2556 -0.0737 1 3
C14 C 8 -0.1007 -0.2583 -0.0583 1 3
H1 H 8 -0.326 -0.209 -0.08 1 3
H2 H 8 -0.364 -0.167 0.032 1 3
H3 H 8 -0.147 -0.505 0.219 1 3
H4 H 8 -0.214 -0.455 0.501 1 3
H6 H 8 -0.4335 -0.242 0.024 1 3
H7 H 8 -0.48 -0.37 -0.094 1 3
H8 H 8 -0.4549 -0.506 -0.278 1 3
H9 H 8 -0.382 -0.518 -0.339 1 3
H10 H 8 -0.039 -0.471 0.154 1 3
H11 H 8 -0.002 -0.333 0.01 1 3
H12 H 8 -0.041 -0.193 -0.138 1 3
H13 H 8 -0.118 -0.191 -0.109 1 3
H14 H 8 -0.099086 -0.583878 0.21747 1 3
H15 H 8 -0.262809 -0.43612 0.54241 1 3

# 6. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O1 2.7916(1) . . yes
Ba1 O3 3.0128(1) . . yes
Ba1 O4 2.7915(1) . . yes
Ba1 O5W 2.8902(1) . . yes
Ba1 N1 3.0498(1) . . yes
Ba1 O5W 2.9145(1) . 2_444 yes
Ba1 O1 2.7763(1) . 2_445 yes
Ba1 O3 2.6779(1) . 2_445 yes
Ba1 O2 2.7215(1) . 8_545 yes
O1 C1 1.2797(1) . . yes
O2 C1 1.2638(1) . . yes
O3 C8 1.2694(1) . . yes
O4 C8 1.2673(1) . . yes
N1 C3 1.4099(1) . . yes
N2 C10 1.3753(1) . . yes
O5W H15 0.9900 . . no
O5W H4 0.9900 . . no
N1 H2 0.9000 . . no
N1 H1 0.9500 . . no
C1 C2 1.4970(1) . . no
N2 H3 1.0000 . . no
C2 C3 1.4173(1) . . no
N2 H14 1.0200 . . no
C2 C7 1.4071(1) . . no
C3 C4 1.3951(1) . . no
C4 C5 1.3806(1) . . no
C5 C6 1.4034(1) . . no
C6 C7 1.3840(1) . . no
C8 C9 1.4959(1) . . no
C9 C14 1.4128(1) . . no
C9 C10 1.4141(1) . . no
C10 C11 1.4068(1) . . no
C11 C12 1.3777(1) . . no
C12 C13 1.3764(1) . . no
C13 C14 1.3675(1) . . no
C4 H6 0.9800 . . no
C5 H7 0.9500 . . no
C6 H8 0.9400 . . no
C7 H9 0.9400 . . no
C11 H10 0.8900 . . no
C12 H11 0.9600 . . no
C13 H12 1.0400 . . no
C14 H13 1.0600 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ba1 O3 68.38 . . . yes
O1 Ba1 O4 88.46 . . . yes
O1 Ba1 O5W 148.66 . . . yes
O1 Ba1 N1 54.50 . . . yes
O1 Ba1 O5W 69.36 . . 2_444 yes
O1 Ba1 O1 129.12 . . 2_445 yes
O1 Ba1 O3 138.08 . . 2_445 yes
O1 Ba1 O2 78.68 . . 8_545 yes
O3 Ba1 O4 44.75 . . . yes
O3 Ba1 O5W 106.14 . . . yes
O3 Ba1 N1 109.70 . . . yes
O3 Ba1 O5W 61.29 . . 2_444 yes
O1 Ba1 O3 68.29 2_445 . . yes
O3 Ba1 O3 141.22 . . 2_445 yes
O2 Ba1 O3 118.37 8_545 . . yes
O4 Ba1 O5W 69.67 . . . yes
O4 Ba1 N1 142.90 . . . yes
O4 Ba1 O5W 105.63 . . 2_444 yes
O1 Ba1 O4 79.01 2_445 . . yes
O3 Ba1 O4 133.22 2_445 . . yes
O2 Ba1 O4 85.59 8_545 . . yes
O5W Ba1 N1 143.98 . . . yes
O5W Ba1 O5W 136.91 . . 2_444 yes
O1 Ba1 O5W 69.92 2_445 . . yes
O3 Ba1 O5W 65.62 2_445 . . yes
O2 Ba1 O5W 77.55 8_545 . . yes
O5W Ba1 N1 62.66 2_444 . . yes
O1 Ba1 N1 120.82 2_445 . . yes
O3 Ba1 N1 83.87 2_445 . . yes
O2 Ba1 N1 88.54 8_545 . . yes
O1 Ba1 O5W 67.21 2_445 . 2_444 yes
O3 Ba1 O5W 97.74 2_445 . 2_444 yes
O2 Ba1 O5W 145.52 8_545 . 2_444 yes
O1 Ba1 O3 73.57 2_445 . 2_445 yes
O1 Ba1 O2 147.14 2_445 . 8_545 yes
O2 Ba1 O3 97.48 8_545 . 2_445 yes
Ba1 O1 C1 124.86 . . . yes
Ba1 O1 Ba1 102.07 . . 2_444 yes
Ba1 O1 C1 133.03 2_444 . . yes
Ba1 O2 C1 144.46 8_544 . . yes
Ba1 O3 C8 89.39 . . . yes
Ba1 O3 Ba1 98.89 . . 2_444 yes
Ba1 O3 C8 151.57 2_444 . . yes
Ba1 O4 C8 99.84 . . . yes
Ba1 O5W Ba1 96.45 . . 2_445 yes
Ba1 N1 C3 117.65 . . . yes
Ba1 O5W H15 104.00 2_445 . . no
Ba1 O5W H4 125.00 . . . no
Ba1 O5W H15 104.00 . . . no
H4 O5W H15 104.00 . . . no
Ba1 O5W H4 120.00 2_445 . . no
O2 C1 C2 118.67 . . . yes
C3 N1 H2 113.00 . . . no
O1 C1 C2 118.62 . . . yes
O1 C1 O2 122.71 . . . yes
Ba1 N1 H1 73.00 . . . no
Ba1 N1 H2 120.00 . . . no
H1 N1 H2 115.00 . . . no
C3 N1 H1 112.00 . . . no
C10 N2 H14 123.00 . . . no
H3 N2 H14 123.00 . . . no
C3 C2 C7 118.81 . . . no
C1 C2 C3 123.49 . . . no
C1 C2 C7 117.68 . . . no
C10 N2 H3 114.00 . . . no
N1 C3 C4 118.60 . . . yes
C2 C3 C4 118.75 . . . no
N1 C3 C2 122.63 . . . yes
C3 C4 C5 121.82 . . . no
C4 C5 C6 119.81 . . . no
C5 C6 C7 119.27 . . . no
C2 C7 C6 121.50 . . . no
O3 C8 O4 122.04 . . . yes
O4 C8 C9 119.44 . . . yes
O3 C8 C9 118.52 . . . yes
C8 C9 C14 119.85 . . . no
C8 C9 C10 122.79 . . . no
C10 C9 C14 117.36 . . . no
N2 C10 C9 122.49 . . . yes
N2 C10 C11 118.73 . . . yes
C9 C10 C11 118.66 . . . no
C10 C11 C12 121.43 . . . no
C11 C12 C13 120.55 . . . no
C12 C13 C14 118.93 . . . no
C9 C14 C13 123.06 . . . no
C3 C4 H6 122.00 . . . no
C5 C4 H6 117.00 . . . no
C4 C5 H7 121.00 . . . no
C6 C5 H7 119.00 . . . no
C5 C6 H8 120.00 . . . no
C7 C6 H8 121.00 . . . no
C2 C7 H9 120.00 . . . no
C6 C7 H9 118.00 . . . no
C10 C11 H10 113.00 . . . no
C12 C11 H10 125.00 . . . no
C11 C12 H11 117.00 . . . no
C13 C12 H11 122.00 . . . no
C12 C13 H12 119.00 . . . no
C14 C13 H12 122.00 . . . no
C9 C14 H13 120.00 . . . no
C13 C14 H13 117.00 . . . no

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Ba1 O1 C1 147.85 . . . . no
O3 Ba1 O1 Ba1 -30.06 . . . 2_444 no
O4 Ba1 O1 C1 106.74 . . . . no
O4 Ba1 O1 Ba1 -71.17 . . . 2_444 no
O5W Ba1 O1 C1 62.19 . . . . no
O5W Ba1 O1 Ba1 -115.72 . . . 2_444 no
N1 Ba1 O1 C1 -75.43 . . . . no
N1 Ba1 O1 Ba1 106.66 . . . 2_444 no
O5W Ba1 O1 C1 -145.92 2_444 . . . no
O5W Ba1 O1 Ba1 36.17 2_444 . . 2_444 no
O1 Ba1 O1 C1 -178.79 2_445 . . . no
O1 Ba1 O1 Ba1 3.30 2_445 . . 2_444 no
O3 Ba1 O1 C1 -67.68 2_445 . . . no
O3 Ba1 O1 Ba1 114.41 2_445 . . 2_444 no
O2 Ba1 O1 C1 20.93 8_545 . . . no
O2 Ba1 O1 Ba1 -156.98 8_545 . . 2_444 no
O1 Ba1 O3 C8 -121.74 . . . . no
O1 Ba1 O3 Ba1 30.94 . . . 2_444 no
O4 Ba1 O3 C8 -10.73 . . . . no
O4 Ba1 O3 Ba1 141.94 . . . 2_444 no
O5W Ba1 O3 C8 25.58 . . . . no
O5W Ba1 O3 Ba1 178.26 . . . 2_444 no
N1 Ba1 O3 C8 -158.10 . . . . no
N1 Ba1 O3 Ba1 -5.42 . . . 2_444 no
O5W Ba1 O3 C8 160.68 2_444 . . . no
O5W Ba1 O3 Ba1 -46.64 2_444 . . 2_444 no
O1 Ba1 O3 C8 85.59 2_445 . . . no
O1 Ba1 O3 Ba1 -121.73 2_445 . . 2_444 no
O3 Ba1 O3 C8 96.56 2_445 . . . no
O3 Ba1 O3 Ba1 -110.76 2_445 . . 2_444 no
O2 Ba1 O3 C8 -58.75 8_545 . . . no
O2 Ba1 O3 Ba1 93.93 8_545 . . 2_444 no
O1 Ba1 O4 C8 71.16 . . . . no
O3 Ba1 O4 C8 10.91 . . . . no
O5W Ba1 O4 C8 -131.73 . . . . no
N1 Ba1 O4 C8 68.23 . . . . no
O5W Ba1 O4 C8 3.10 2_444 . . . no
O1 Ba1 O4 C8 -59.25 2_445 . . . no
O3 Ba1 O4 C8 -113.95 2_445 . . . no
O2 Ba1 O4 C8 149.92 8_545 . . . no
O1 Ba1 O5W Ba1 167.74 . . . 2_445 no
O3 Ba1 O5W Ba1 92.94 . . . 2_445 no
O4 Ba1 O5W Ba1 119.34 . . . 2_445 no
N1 Ba1 O5W Ba1 -81.16 . . . 2_445 no
O5W Ba1 O5W Ba1 27.94 2_444 . . 2_445 no
O1 Ba1 O5W Ba1 33.99 2_445 . . 2_445 no
O3 Ba1 O5W Ba1 -46.52 2_445 . . 2_445 no
O2 Ba1 O5W Ba1 -150.78 8_545 . . 2_445 no
O1 Ba1 N1 C3 61.64 . . . . no
O3 Ba1 N1 C3 104.25 . . . . no
O4 Ba1 N1 C3 65.24 . . . . no
O5W Ba1 N1 C3 -81.78 . . . . no
O5W Ba1 N1 C3 144.83 2_444 . . . no
O1 Ba1 N1 C3 -179.87 2_445 . . . no
O3 Ba1 N1 C3 -113.16 2_445 . . . no
O2 Ba1 N1 C3 -15.47 8_545 . . . no
O1 Ba1 O5W Ba1 -33.92 . . 2_444 2_444 no
O3 Ba1 O5W Ba1 42.05 . . 2_444 2_444 no
O4 Ba1 O5W Ba1 48.31 . . 2_444 2_444 no
O5W Ba1 O5W Ba1 125.06 . . 2_444 2_444 no
N1 Ba1 O5W Ba1 -93.66 . . 2_444 2_444 no
O1 Ba1 O1 Ba1 172.59 . . 2_445 2_445 no
O1 Ba1 O1 C1 -5.07 . . 2_445 2_445 no
O3 Ba1 O1 Ba1 -154.03 . . 2_445 2_445 no
O3 Ba1 O1 C1 28.32 . . 2_445 2_445 no
O4 Ba1 O1 Ba1 -108.56 . . 2_445 2_445 no
O4 Ba1 O1 C1 73.79 . . 2_445 2_445 no
O5W Ba1 O1 Ba1 -36.37 . . 2_445 2_445 no
O5W Ba1 O1 C1 145.97 . . 2_445 2_445 no
N1 Ba1 O1 Ba1 105.32 . . 2_445 2_445 no
N1 Ba1 O1 C1 -72.34 . . 2_445 2_445 no
O1 Ba1 O3 Ba1 -161.08 . . 2_445 2_445 no
O1 Ba1 O3 C8 -55.63 . . 2_445 2_445 no
O3 Ba1 O3 Ba1 -40.69 . . 2_445 2_445 no
O3 Ba1 O3 C8 64.76 . . 2_445 2_445 no
O4 Ba1 O3 Ba1 26.58 . . 2_445 2_445 no
O4 Ba1 O3 C8 132.03 . . 2_445 2_445 no
O5W Ba1 O3 Ba1 44.90 . . 2_445 2_445 no
O5W Ba1 O3 C8 150.35 . . 2_445 2_445 no
N1 Ba1 O3 Ba1 -154.74 . . 2_445 2_445 no
N1 Ba1 O3 C8 -49.29 . . 2_445 2_445 no
O1 Ba1 O2 C1 -178.73 . . 8_545 8_545 no
O3 Ba1 O2 C1 123.63 . . 8_545 8_545 no
O4 Ba1 O2 C1 91.97 . . 8_545 8_545 no
O5W Ba1 O2 C1 21.84 . . 8_545 8_545 no
N1 Ba1 O2 C1 -124.69 . . 8_545 8_545 no
Ba1 O1 C1 O2 -115.48 . . . . no
Ba1 O1 C1 C2 64.04 . . . . no
Ba1 O1 C1 O2 61.72 2_444 . . . no
Ba1 O1 C1 C2 -118.75 2_444 . . . no
Ba1 O2 C1 O1 77.47 8_544 . . . no
Ba1 O2 C1 C2 -102.06 8_544 . . . no
Ba1 O3 C8 O4 19.92 . . . . no
Ba1 O3 C8 C9 -159.92 . . . . no
Ba1 O3 C8 O4 -87.84 2_444 . . . no
Ba1 O3 C8 C9 92.32 2_444 . . . no
Ba1 O4 C8 O3 -21.92 . . . . no
Ba1 O4 C8 C9 157.92 . . . . no
Ba1 N1 C3 C2 -47.44 . . . . no
Ba1 N1 C3 C4 130.91 . . . . no
O1 C1 C2 C3 0.11 . . . . no
O1 C1 C2 C7 178.51 . . . . no
O2 C1 C2 C3 179.66 . . . . no
O2 C1 C2 C7 -1.95 . . . . no
C1 C2 C3 N1 -1.29 . . . . no
C1 C2 C3 C4 -179.64 . . . . no
C7 C2 C3 N1 -179.67 . . . . no
C7 C2 C3 C4 1.98 . . . . no
C1 C2 C7 C6 -179.73 . . . . no
C3 C2 C7 C6 -1.26 . . . . no
N1 C3 C4 C5 -179.30 . . . . no
C2 C3 C4 C5 -0.88 . . . . no
C3 C4 C5 C6 -0.99 . . . . no
C4 C5 C6 C7 1.73 . . . . no
C5 C6 C7 C2 -0.60 . . . . no
O3 C8 C9 C10 -176.07 . . . . no
O3 C8 C9 C14 3.01 . . . . no
O4 C8 C9 C10 4.09 . . . . no
O4 C8 C9 C14 -176.84 . . . . no
C8 C9 C10 N2 1.62 . . . . no
C8 C9 C10 C11 177.66 . . . . no
C14 C9 C10 N2 -177.48 . . . . no
C14 C9 C10 C11 -1.44 . . . . no
C8 C9 C14 C13 -177.77 . . . . no
C10 C9 C14 C13 1.35 . . . . no
N2 C10 C11 C12 177.44 . . . . no
C9 C10 C11 C12 1.25 . . . . no
C10 C11 C12 C13 -0.87 . . . . no
C11 C12 C13 C14 0.70 . . . . no
C12 C13 C14 C9 -0.98 . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N1 H1 O1 0.9500 2.1000 2.6844(1) 119.00 . yes
N1 H1 O5W 0.9500 2.4300 3.1035(1) 128.00 2_444 yes
N1 H2 N2 0.9000 2.3100 3.1859(1) 164.00 7_455 yes
N2 H3 O4 1.0000 1.9100 2.6712(1) 131.00 . yes
O5W H4 O4 0.9900 1.9700 2.8625(1) 148.00 8_545 yes
O5W H15 O2 0.9900 1.7600 2.7391(1) 168.00 1_556 yes
C7 H9 O2 0.9400 2.4400 2.7608(1) 100.00 . yes

#===END

