# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2142629'
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

_exptl_crystal_description       powder
_chemical_formula_sum            'C8 H4 O5 Sc'
_diffrn_measurement_device_type  neutron
_chemical_formula_weight         225.07
_cell_formula_units_Z            8
_cell_measurement_temperature    7
_symmetry_cell_setting           tetragonal
_exptl_crystal_density_diffrn    1.082

_diffrn_ambient_temperature      7
_pd_proc_ls_prof_R_factor        1.42
_pd_proc_ls_prof_wR_factor       1.54
_pd_proc_ls_prof_wR_expected     0.41
_refine_ls_goodness_of_fit_all   3.77

_chemical_name_mineral           ?MFM-300-Sc_empty?
_cell_length_a                   15.3819(3)
_cell_length_b                   15.3819(3)
_cell_length_c                   12.4454(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2944.62(12)
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,1/2+x,1/4+z
3 1/2-x,1/2-y,1/2+z
4 1/2+y,-x,3/4+z
5 x,1/2-y,1/4-z
6 1/2+y,1/2+x,1/2-z
7 1/2-x,y,3/4-z
8 -y,-x,-z
9 1/2+x,1/2+y,1/2+z
10 1/2-y,x,3/4+z
11 -x,-y,z
12 y,1/2-x,1/4+z
13 1/2+x,-y,3/4-z
14 y,x,-z
15 -x,1/2+y,1/4-z
16 1/2-y,1/2-x,1/2-z

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
Sc Sc 8 0.68567(9) 0.31433(9) 0.5 1 1.77(6)
O1 O 8 0.7474(2) 0.25 0.625 1 0.50(5)
O2 O 16 0.6051(3) 0.3758(3) 0.6152(2) 1 0.50(5)
O3 O 16 0.5987(3) 0.2908(2) 0.7601(3) 1 0.50(5)
C1 C 16 0.5826(2) 0.36255(18) 0.71255(19) 1 0.82(4)
C2 C 16 0.53757(9) 0.43073(7) 0.77064(17) 1 0.82(4)
C3 C 8 0.5 0.5 0.7144(2) 1 0.82(4)
C4 C 16 0.53757(9) 0.43073(7) 0.88309(12) 1 0.82(4)
C5 C 8 0.5 0.5 0.93932(11) 1 0.82(4)
H1 H 8 0.8059(5) 0.25 0.625 1 0.50(5)
H3 H 8 0.5 0.5 0.6300(3) 1 0.82(4)
H4 H 16 0.56575(17) 0.37877(18) 0.92528(17) 1 0.82(4)


_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
Sc O1 2.0739(17) . . no
Sc O2 2.118(4) . . no
Sc O1 2.0739(17) . 4_564 no
Sc O3 2.103(4) . 4_564 no
Sc O3 2.103(4) . 5_556 no
Sc O2 2.118(4) . 8_666 no
O2 C1 1.276(4) . . no
O3 C1 1.277(4) . . no
O1 H1 0.900(8) . . no
C1 C2 1.450(3) . . no
C2 C3 1.3997(19) . . no
C2 C4 1.400(3) . . no
C4 C5 1.3996(14) . . no
C5 C5 1.5104(19) . 8_667 no
C3 H3 1.050(4) . . no
C4 H4 1.050(3) . . 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 Sc O2 88.46(11) . . . no
O1 Sc O1 97.23(9) . . 4_564 no
O1 Sc O3 84.64(13) . . 4_564 no
O1 Sc O3 88.23(13) . . 5_556 no
O1 Sc O2 172.49(12) . . 8_666 no
O1 Sc O2 172.49(12) 4_564 . . no
O2 Sc O3 97.21(17) . . 4_564 no
O2 Sc O3 90.66(17) . . 5_556 no
O2 Sc O2 86.32(15) . . 8_666 no
O1 Sc O3 88.23(13) 4_564 . 4_564 no
O1 Sc O3 84.64(13) 4_564 . 5_556 no
O1 Sc O2 88.46(11) 4_564 . 8_666 no
O3 Sc O3 169.22(17) 4_564 . 5_556 no
O2 Sc O3 90.66(17) 8_666 . 4_564 no
O2 Sc O3 97.21(17) 8_666 . 5_556 no
Sc O1 Sc 125.50(16) . . 2_645 no
Sc O2 C1 136.9(3) . . . no
Sc O3 C1 139.5(3) 2_645 . . no
Sc O1 H1 117.25(8) . . . no
Sc O1 H1 117.25(8) 2_645 . . no
O2 C1 O3 121.7(3) . . . no
O2 C1 C2 119.2(3) . . . no
O3 C1 C2 119.1(3) . . . no
C1 C2 C3 119.9(2) . . . no
C3 C2 C4 120.00(14) . . . no
C1 C2 C4 119.91(15) . . . no
C2 C3 C2 120.0(2) . . 11_665 no
C2 C4 C5 120.00(11) . . . no
C4 C5 C5 120.00(8) 11_665 . 8_667 no
C4 C5 C5 120.00(8) . . 8_667 no
C4 C5 C4 120.00(13) . . 11_665 no
C2 C3 H3 120.00(12) . . . no
C2 C3 H3 120.00(12) 11_665 . . no
C2 C4 H4 120.01(17) . . . no
C5 C4 H4 119.99(18) . . . no
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2142631'
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

_exptl_crystal_description       powder
_chemical_formula_sum            'C64 H32 D15 N5 O40 Sc8'
_diffrn_measurement_device_type  neutron
_chemical_formula_weight         1900.78
_cell_formula_units_Z            1
_cell_measurement_temperature    7
_symmetry_cell_setting           tetragonal
_exptl_crystal_density_diffrn    1.073

_diffrn_ambient_temperature      7
_pd_proc_ls_prof_R_factor        1.42
_pd_proc_ls_prof_wR_factor       1.54
_pd_proc_ls_prof_wR_expected     0.41
_refine_ls_goodness_of_fit_all   3.77

_chemical_name_mineral           ?MFM-300-Sc_1ND3?
_cell_length_a                   15.3970(3)
_cell_length_b                   15.3970(3)
_cell_length_c                   12.4104(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2942.08(13)
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,1/2+x,1/4+z
3 1/2-x,1/2-y,1/2+z
4 1/2+y,-x,3/4+z
5 x,1/2-y,1/4-z
6 1/2+y,1/2+x,1/2-z
7 1/2-x,y,3/4-z
8 -y,-x,-z
9 1/2+x,1/2+y,1/2+z
10 1/2-y,x,3/4+z
11 -x,-y,z
12 y,1/2-x,1/4+z
13 1/2+x,-y,3/4-z
14 y,x,-z
15 -x,1/2+y,1/4-z
16 1/2-y,1/2-x,1/2-z

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
Sc Sc 8 0.68756(9) 0.31244(9) 0.5 1 1.91(7)
O1 O 8 0.7437(3) 0.25 0.625 1 0.50(6)
O2 O 16 0.6061(4) 0.3751(4) 0.6148(3) 1 0.50(6)
O3 O 16 0.5969(4) 0.2897(2) 0.7580(3) 1 0.50(6)
C1 C 16 0.5827(3) 0.3611(2) 0.7109(2) 1 1.05(5)
C2 C 16 0.53723(10) 0.43017(7) 0.76987(18) 1 1.05(5)
C3 C 8 0.5 0.5 0.7132(2) 1 1.05(5)
C4 C 16 0.53723(10) 0.43017(7) 0.88324(13) 1 1.05(5)
C5 C 8 0.5 0.5 0.93993(12) 1 1.05(5)
H1 H 8 0.8021(7) 0.25 0.625 0.406(3) 0.50(6)
D1 D 8 0.8021(7) 0.25 0.625 0.594(3) 0.50(6)
H3 H 8 0.5 0.5 0.6286(4) 1 1.05(5)
H4 H 16 0.56502(19) 0.3781(2) 0.9255(2) 1 1.05(5)
N1_4 N 8 0.75 0.0706(3) 0.375 0.625(2) 12.8(3)
D1_4 D 16 0.6891451 0.0457(3) 0.375 0.2135(13) 12.8(3)
D2_4 D 16 0.7804275 0.0457(3) 0.3096152 0.2135(13) 12.8(3)
D3_4 D 16 0.7804275 0.0457(3) 0.4403848 0.2135(13) 12.8(3)
H1_4 H 16 0.6891451 0.0457(3) 0.375 0.0990(5) 12.8(3)
H2_4 H 16 0.7804275 0.0457(3) 0.3096152 0.0990(5) 12.8(3)
H3_4 H 16 0.7804275 0.0457(3) 0.4403848 0.0990(5) 12.8(3)

_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
Sc O1 2.019(2) . . no
Sc O2 2.129(5) . . no
Sc O1 2.019(2) . 4_564 no
Sc O3 2.105(5) . 4_564 no
Sc O3 2.105(5) . 5_556 no
Sc O2 2.129(5) . 8_666 no
O2 C1 1.264(5) . . no
O3 C1 1.264(5) . . no
O1 H1 0.899(12) . . no
O1 D1 0.899(12) . . no
C1 C2 1.469(4) . . no
C2 C3 1.407(2) . . no
C2 C4 1.407(3) . . no
C4 C5 1.4070(15) . . no
C5 C5 1.491(2) . 8_667 no
C3 H3 1.050(6) . . no
C4 H4 1.049(3) . . 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 Sc O2 87.35(16) . . . no
O1 Sc O1 100.52(12) . . 4_564 no
O1 Sc O3 87.69(16) . . 4_564 no
O1 Sc O3 87.96(15) . . 5_556 no
O1 Sc O2 171.26(15) . . 8_666 no
O1 Sc O2 171.26(15) 4_564 . . no
O2 Sc O3 96.2(2) . . 4_564 no
O2 Sc O3 88.8(2) . . 5_556 no
O2 Sc O2 85.1(2) . . 8_666 no
O1 Sc O3 87.96(15) 4_564 . 4_564 no
O1 Sc O3 87.69(16) 4_564 . 5_556 no
O1 Sc O2 87.35(16) 4_564 . 8_666 no
O3 Sc O3 173.2(2) 4_564 . 5_556 no
O2 Sc O3 88.8(2) 8_666 . 4_564 no
O2 Sc O3 96.2(2) 8_666 . 5_556 no
Sc O1 Sc 129.3(2) . . 2_645 no
Sc O2 C1 136.2(4) . . . no
Sc O3 C1 138.0(4) 2_645 . . no
Sc O1 H1 115.34(12) 2_645 . . no
Sc O1 D1 115.34(12) . . . no
Sc O1 H1 115.34(12) . . . no
Sc O1 D1 115.34(12) 2_645 . . no
O2 C1 C2 118.9(4) . . . no
O3 C1 C2 118.8(3) . . . no
O2 C1 O3 122.4(4) . . . no
C1 C2 C3 119.9(2) . . . no
C1 C2 C4 119.89(16) . . . no
C3 C2 C4 119.99(15) . . . no
C2 C3 C2 120.0(2) . . 11_665 no
C2 C4 C5 120.00(12) . . . no
C4 C5 C4 119.99(14) . . 11_665 no
C4 C5 C5 120.00(8) 11_665 . 8_667 no
C4 C5 C5 120.00(8) . . 8_667 no
C2 C3 H3 119.99(12) . . . no
C2 C3 H3 119.99(12) 11_665 . . no
C2 C4 H4 119.99(19) . . . no
C5 C4 H4 120.0(2) . . . no

####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2142630'
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

_exptl_crystal_description       powder
_chemical_formula_sum            'C8 H4 D3.91 N1.30 O5 Sc'
_diffrn_measurement_device_type  neutron
_chemical_formula_weight         251.21
_cell_formula_units_Z            8
_cell_measurement_temperature    7
_symmetry_cell_setting           tetragonal
_exptl_crystal_density_diffrn    1.136

_diffrn_ambient_temperature      7
_pd_proc_ls_prof_R_factor        1.39
_pd_proc_ls_prof_wR_factor       1.54
_pd_proc_ls_prof_wR_expected     0.36
_refine_ls_goodness_of_fit_all   4.34

_chemical_name_mineral           ?MFM-300-Sc_3ND3?
_cell_length_a                   15.4020(3)
_cell_length_b                   15.4020(3)
_cell_length_c                   12.3825(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2937.43(14)
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,1/2+x,1/4+z
3 1/2-x,1/2-y,1/2+z
4 1/2+y,-x,3/4+z
5 x,1/2-y,1/4-z
6 1/2+y,1/2+x,1/2-z
7 1/2-x,y,3/4-z
8 -y,-x,-z
9 1/2+x,1/2+y,1/2+z
10 1/2-y,x,3/4+z
11 -x,-y,z
12 y,1/2-x,1/4+z
13 1/2+x,-y,3/4-z
14 y,x,-z
15 -x,1/2+y,1/4-z
16 1/2-y,1/2-x,1/2-z

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
Sc Sc 8 0.68954(10) 0.31046(10) 0.5 1 2.37(8)
O1 O 8 0.7452(4) 0.25 0.625 1 0.65(6)
O2 O 16 0.6072(4) 0.3755(4) 0.6130(3) 1 0.65(6)
O3 O 16 0.5972(4) 0.2894(3) 0.7583(4) 1 0.65(6)
C1 C 16 0.5839(3) 0.3613(2) 0.7102(2) 1 1.32(5)
C2 C 16 0.53938(12) 0.43149(9) 0.7698(2) 1 1.32(5)
C3 C 8 0.5 0.5 0.7131(3) 1 1.32(5)
C4 C 16 0.53938(12) 0.43149(9) 0.88333(16) 1 1.32(5)
C5 C 8 0.5 0.5 0.94008(15) 1 1.32(5)
H1 H 8 0.8080(6) 0.25 0.625 0.254(4) 0.65(6)
D1 D 8 0.8080(6) 0.25 0.625 0.746(4) 0.65(6)
H3 H 8 0.5 0.5 0.6283(4) 1 1.32(5)
H4 H 16 0.5688(2) 0.3803(2) 0.9257(2) 1 1.32(5)
N1_3 N 16 0.2636(5) 0.4537(9) 0.6766(10) 0.1522(11) 7.83(16)
D1_3 D 16 0.2721(15) 0.4110(16) 0.7377(16) 0.1522(11) 7.83(16)
D2_3 D 16 0.3085(17) 0.439(2) 0.6198(18) 0.1522(11) 7.83(16)
D3_3 D 16 0.280(3) 0.5130(13) 0.706(2) 0.1522(11) 7.83(16)
N1_4 N 8 0.75 0.06692(18) 0.375 1.000(2) 7.83(16)
D1_4 D 16 0.6891652 0.04209(18) 0.375 0.3757(14) 7.83(16)
D2_4 D 16 0.7804174 0.04209(18) 0.3094683 0.3757(14) 7.83(16)
D3_4 D 16 0.7804174 0.04209(18) 0.4405317 0.3757(14) 7.83(16)
H1_4 H 16 0.6891652 0.04209(18) 0.375 0.1243(7) 7.83(16)
H2_4 H 16 0.7804174 0.04209(18) 0.3094683 0.1243(7) 7.83(16)
H3_4 H 16 0.7804174 0.04209(18) 0.4405317 0.1243(7) 7.83(16)

_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
Sc O1 1.999(3) . . no
Sc O2 2.138(5) . . no
Sc O1 1.999(3) . 4_564 no
Sc O3 2.097(6) . 4_564 no
Sc O3 2.097(6) . 5_556 no
Sc O2 2.138(5) . 8_666 no
O2 C1 1.275(5) . . no
O3 C1 1.274(6) . . no
O1 H1 0.967(11) . . no
O1 D1 0.967(11) . . no
N1_4 H2_4 1.0120(15) . 7_655 no
N1_4 H1_4 1.0120(15) . 7_655 no
N1_4 H3_4 1.0120(15) . . no
N1_4 H3_4 1.0120(15) . 7_655 no
N1_4 H2_4 1.0120(15) . . no
N1_4 D3_4 1.0120(15) . . no
N1_4 H1_4 1.0120(15) . . no
N1_4 D2_4 1.0120(15) . . no
N1_4 D1_4 1.0120(15) . . no
N1_3 D2_3 1.01(3) . . no
N1_3 D3_3 1.02(3) . . no
N1_3 D1_3 1.01(3) . . no
C1 C2 1.478(4) . . no
C2 C3 1.405(3) . . no
C2 C4 1.406(3) . . no
C4 C5 1.4054(19) . . no
C5 C5 1.484(3) . 8_667 no
C3 H3 1.050(6) . . no
C4 H4 1.050(3) . . 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 Sc O2 88.05(17) . . . no
O1 Sc O1 101.53(16) . . 4_564 no
O1 Sc O3 87.9(2) . . 4_564 no
O1 Sc O3 89.26(19) . . 5_556 no
O1 Sc O2 169.71(16) . . 8_666 no
O1 Sc O2 169.71(16) 4_564 . . no
O2 Sc O3 94.9(2) . . 4_564 no
O2 Sc O3 88.5(2) . . 5_556 no
O2 Sc O2 82.7(2) . . 8_666 no
O1 Sc O3 89.26(19) 4_564 . 4_564 no
O1 Sc O3 87.9(2) 4_564 . 5_556 no
O1 Sc O2 88.05(17) 4_564 . 8_666 no
O3 Sc O3 175.5(2) 4_564 . 5_556 no
O2 Sc O3 88.5(2) 8_666 . 4_564 no
O2 Sc O3 94.9(2) 8_666 . 5_556 no
Sc O1 Sc 129.2(3) . . 2_645 no
Sc O2 C1 134.8(4) . . . no
Sc O3 C1 136.4(4) 2_645 . . no
Sc O1 H1 115.39(16) 2_645 . . no
Sc O1 D1 115.39(16) . . . no
Sc O1 H1 115.39(16) . . . no
Sc O1 D1 115.39(16) 2_645 . . no
D1_4 N1_4 D3_4 106.6(2) . . . no
D2_4 N1_4 D3_4 106.6(2) . . . no
H1_4 N1_4 H2_4 106.6(2) 7_655 . 7_655 no
D1_4 N1_4 D2_4 106.6(2) . . . no
H1_4 N1_4 H3_4 55.15(8) . . 7_655 no
H2_4 N1_4 H3_4 106.6(2) . . . no
H1_4 N1_4 H2_4 55.15(8) 7_655 . . no
H1_4 N1_4 H3_4 106.6(2) 7_655 . 7_655 no
H2_4 N1_4 H3_4 106.6(2) 7_655 . 7_655 no
H1_4 N1_4 H1_4 135.6(4) . . 7_655 no
H1_4 N1_4 H2_4 55.15(8) . . 7_655 no
H3_4 N1_4 H3_4 135.6(4) . . 7_655 no
H1_4 N1_4 H2_4 106.6(2) . . . no
H1_4 N1_4 H3_4 106.6(2) . . . no
H1_4 N1_4 H3_4 55.15(8) 7_655 . . no
H2_4 N1_4 H3_4 55.15(8) 7_655 . . no
H2_4 N1_4 H2_4 135.6(4) . . 7_655 no
H2_4 N1_4 H3_4 55.15(8) . . 7_655 no
D2_3 N1_3 D3_3 106(3) . . . no
D1_3 N1_3 D3_3 107(2) . . . no
D1_3 N1_3 D2_3 107(2) . . . no
O3 C1 C2 118.5(3) . . . no
O2 C1 C2 118.5(4) . . . no
O2 C1 O3 123.0(4) . . . no
C3 C2 C4 119.98(19) . . . no
C1 C2 C3 120.0(2) . . . no
C1 C2 C4 119.96(18) . . . no
C2 C3 C2 120.0(3) . . 11_665 no
C2 C4 C5 120.00(15) . . . no
C4 C5 C5 120.00(10) 11_665 . 8_667 no
C4 C5 C4 120.00(17) . . 11_665 no
C4 C5 C5 120.00(10) . . 8_667 no
C2 C3 H3 119.98(16) . . . no
C2 C3 H3 119.98(16) 11_665 . . no
C5 C4 H4 120.0(2) . . . no
C2 C4 H4 120.0(2) . . . no
