# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_MGBHTDF_225K_publ
_database_code_depnum_ccdc_archive 'CCDC 1963436'
loop_
_audit_author_name
_audit_author_address
'Hui Wu'
;NCNR NIST
United States of America
;
_audit_update_record             
;
2019-11-02 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2018-12-06T09:49

_pd_phase_name                   Mg_(BH4)2_3xTDF_225K
_cell_length_a                   11.9604(12)
_cell_length_b                   12.4903(14)
_cell_length_c                   19.9494(23)
_cell_angle_alpha                90.0
_cell_angle_beta                 144.4562(31)
_cell_angle_gamma                90.0
_cell_volume                     1732.47(15)
_cell_measurement_temperature    225
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z+1/2
-1 -x,-y,-z
-2 +x,-y,+z+1/2
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z+1/2
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Mg Mg1 0.0 0.5870(5) 0.25 1.0 Uiso 0.00985 4
O O1 0.0 0.4177(5) 0.25 1.0 Uiso 0.02456 4
C C1 0.1716(22) 0.3496(5) 0.3308(14) 1.0 Uiso 0.02956 8
C C2 0.1014(10) 0.2380(5) 0.31450(34) 1.0 Uiso 0.02956 8
D D1 0.2791(27) 0.3823(5) 0.4180(15) 1.0 Uiso 0.06668 8
D D2 0.2280(26) 0.3520(5) 0.3068(15) 1.0 Uiso 0.06668 8
D D3 0.0967(28) 0.2265(5) 0.3669(15) 1.0 Uiso 0.06668 8
D D4 0.1939(28) 0.1766(5) 0.3371(16) 1.0 Uiso 0.06668 8
O O2 0.1655(7) 0.56319(26) 0.41748(26) 1.0 Uiso 0.02456 8
C C3 0.0982(7) 0.51013(26) 0.44562(26) 1.0 Uiso 0.02956 8
C C6 0.3616(7) 0.60336(26) 0.52366(26) 1.0 Uiso 0.02956 8
C C4 0.2262(7) 0.55402(26) 0.56333(26) 1.0 Uiso 0.02956 8
C C5 0.4201(7) 0.56563(26) 0.62188(26) 1.0 Uiso 0.02956 8
D D5 -0.0549(7) 0.52961(26) 0.37622(26) 1.0 Uiso 0.06668 8
D D6 0.1154(7) 0.42280(26) 0.44794(26) 1.0 Uiso 0.06668 8
D D7 0.1734(7) 0.63224(26) 0.55517(26) 1.0 Uiso 0.06668 8
D D8 0.2333(7) 0.50014(26) 0.61015(26) 1.0 Uiso 0.06668 8
D D9 0.5168(7) 0.62338(26) 0.69321(26) 1.0 Uiso 0.06668 8
D D10 0.4938(7) 0.48781(26) 0.65465(26) 1.0 Uiso 0.06668 8
D D11 0.4524(7) 0.57154(26) 0.52764(26) 1.0 Uiso 0.06668 8
D D12 0.3574(7) 0.69114(26) 0.51754(26) 1.0 Uiso 0.06668 8
B B1 0.2558(10) 0.6702(6) 0.3085(10) 1.0 Uiso 0.00736 8
H H1 0.1524(10) 0.7193(6) 0.2983(10) 1.0 Uiso 0.07945 8
H H2 0.2432(10) 0.5718(6) 0.3112(10) 1.0 Uiso 0.07945 8
H H3 0.4214(10) 0.6960(6) 0.4004(10) 1.0 Uiso 0.07945 8
H H4 0.2031(10) 0.6912(6) 0.2261(10) 1.0 Uiso 0.07945 8

_chemical_formula_sum            'C12 H8 D24 B2 Mg O3'
_chemical_formula_weight         294.45
_cell_formula_units_Z            4

# MOLECULAR GEOMETRY

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
Mg1 O1 2.1142(27) . 1_555 N
Mg1 O2 2.0995(23) . 1_555 N
Mg1 B1 2.4479(16) . 1_555 N
Mg1 H1 2.0308(26) . 1_555 N
Mg1 H2 2.0515(26) . 1_555 N
O1 C1 1.466(12) . 1_555 N
C1 C2 1.520(9) . 1_555 N
C1 D1 1.098(17) . 1_555 N
C1 D2 1.102(22) . 1_555 N
C2 C2 1.5324(19) . 2_555 N
C2 D3 1.101(25) . 1_555 N
C2 D4 1.097(19) . 1_555 N
O2 C3 1.46211(10) . 1_555 N
O2 C6 1.46824(15) . 1_555 N
C3 C4 1.51917(21) . 1_555 N
C3 D5 1.09671(14) . 1_555 N
C3 D6 1.10405(12) . 1_555 N
C4 C5 1.53464(23) . 1_555 N
C4 D7 1.10084(10) . 1_555 N
C4 D8 1.09736(10) . 1_555 N
C5 C6 1.52340(21) . 1_555 N
C5 D9 1.09757(10) . 1_555 N
C5 D10 1.10076(10) . 1_555 N
C6 D11 1.09649(11) . 1_555 N
C6 D12 1.09981(12) . 1_555 N
B1 H1 1.24021(12) . 1_555 N
B1 H2 1.24464(13) . 1_555 N
B1 H3 1.21563(13) . 1_555 N
B1 H4 1.21722(18) . 1_555 N


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 Mg1 O2 81.87(18) 1_555 . 1_555 N
O1 Mg1 B1 115.12(10) 1_555 . 1_555 N
O1 Mg1 H1 144.48(12) 1_555 . 1_555 N
O1 Mg1 H2 84.69(11) 1_555 . 1_555 N
O2 Mg1 O2 163.7(4) 1_555 . 2_555 N
O2 Mg1 B1 96.16(31) 1_555 . 1_555 N
O2 Mg1 B1 90.74(32) 1_555 . 2_555 N
O2 Mg1 H1 92.3(4) 1_555 . 1_555 N
O2 Mg1 H1 101.0(4) 1_555 . 2_555 N
O2 Mg1 H2 89.8(4) 1_555 . 1_555 N
O2 Mg1 H2 88.7(4) 1_555 . 2_555 N
B1 Mg1 B1 129.75(20) 1_555 . 2_555 N
B1 Mg1 H1 30.368(23) 1_555 . 1_555 N
B1 Mg1 H1 99.89(21) 1_555 . 2_555 N
B1 Mg1 H2 30.525(23) 1_555 . 1_555 N
B1 Mg1 H2 160.04(20) 1_555 . 2_555 N
H1 Mg1 H1 71.04(24) 1_555 . 2_555 N
H1 Mg1 H2 60.16(5) 1_555 . 1_555 N
H1 Mg1 H2 130.40(21) 1_555 . 2_555 N
H2 Mg1 H2 169.39(21) 1_555 . 2_555 N
C1 O1 C1 109.1(7) 1_555 . 2_555 N
O1 C1 C2 105.2(9) 1_555 . 1_555 N
O1 C1 D1 108.3(11) 1_555 . 1_555 N
O1 C1 D2 108.1(14) 1_555 . 1_555 N
C2 C1 D1 114.4(12) 1_555 . 1_555 N
C2 C1 D2 111.0(10) 1_555 . 1_555 N
D1 C1 D2 109.6(20) 1_555 . 1_555 N
C1 C2 C2 101.7(9) 1_555 . 2_555 N
C1 C2 D3 111.2(9) 1_555 . 1_555 N
C1 C2 D4 110.9(14) 1_555 . 1_555 N
C2 C2 D3 111.1(21) 2_555 . 1_555 N
C2 C2 D4 112.3(15) 2_555 . 1_555 N
D3 C2 D4 109.4(11) 1_555 . 1_555 N
C3 O2 C6 109.491(13) 1_555 . 1_555 N
O2 C3 C4 104.622(10) 1_555 . 1_555 N
O2 C3 D5 106.834(11) 1_555 . 1_555 N
O2 C3 D6 108.755(4) 1_555 . 1_555 N
C4 C3 D5 114.779(5) 1_555 . 1_555 N
C4 C3 D6 111.8884(33) 1_555 . 1_555 N
D5 C3 D6 109.5781(12) 1_555 . 1_555 N
C3 C4 C5 102.065(5) 1_555 . 1_555 N
C3 C4 D7 110.857(4) 1_555 . 1_555 N
C3 C4 D8 112.146(10) 1_555 . 1_555 N
C5 C4 D7 110.974(5) 1_555 . 1_555 N
C5 C4 D8 112.835(5) 1_555 . 1_555 N
D7 C4 D8 107.947(6) 1_555 . 1_555 N
C6 C5 C4 102.850(5) 1_555 . 1_555 N
C6 C5 D9 111.171(10) 1_555 . 1_555 N
C6 C5 D10 110.1448(32) 1_555 . 1_555 N
C4 C5 D9 113.216(5) 1_555 . 1_555 N
C4 C5 D10 110.667(5) 1_555 . 1_555 N
D9 C5 D10 108.700(7) 1_555 . 1_555 N
O2 C6 C5 105.796(10) 1_555 . 1_555 N
O2 C6 D11 107.833(12) 1_555 . 1_555 N
O2 C6 D12 107.7705(33) 1_555 . 1_555 N
C5 C6 D11 113.796(5) 1_555 . 1_555 N
C5 C6 D12 112.4974(23) 1_555 . 1_555 N
D11 C6 D12 108.8436(30) 1_555 . 1_555 N
H1 B1 H2 110.855(5) 1_555 . 1_555 N
H1 B1 H3 107.467(11) 1_555 . 1_555 N
H1 B1 H4 108.657(4) 1_555 . 1_555 N
H2 B1 H3 107.6576(28) 1_555 . 1_555 N
H2 B1 H4 108.8184(16) 1_555 . 1_555 N
H3 B1 H4 113.396(10) 1_555 . 1_555 N

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_length_neutron
_atom_type_scat_source
Mg 4.0 0.5375 International_Tables_Vol_C
O 12.0 0.5803 International_Tables_Vol_C
C 48.0 0.6646 International_Tables_Vol_C
D 96.0 0.6671 International_Tables_Vol_C
B 8.0 0.5300 International_Tables_Vol_C
H 32.0 -0.3739 International_Tables_Vol_C
_diffrn_radiation_probe          neutron
_diffrn_measurement_device_type  'BT-1 neutron powder diffractometer'
_diffrn_radiation_wavelength     1.5397
_diffrn_ambient_temperature      225
_pd_proc_ls_prof_R_factor        0.0166
_pd_proc_ls_prof_wR_factor       0.0191
_pd_proc_ls_prof_wR_expected     0.0157
_refine_ls_R_Fsqd_factor         0.08542
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.02
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     26
_refine_ls_goodness_of_fit_all   1.22
_refine_ls_number_restraints     6
_refine_ls_matrix_type           full
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_info_datetime           2018-12-06T09:49:25
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_min        3.0
_pd_meas_2theta_range_max        167.75
_pd_meas_2theta_range_inc        0.05
_pd_proc_2theta_range_min        2.9893
_pd_proc_2theta_range_max        167.7393
_pd_proc_2theta_range_inc        0.05
_pd_meas_number_of_points        3296
_pd_proc_number_of_points        3296
_reflns_number_total             1714
_reflns_limit_h_min              0
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              -25
_reflns_limit_l_max              14
_reflns_d_resolution_high        0.783
_reflns_d_resolution_low         8.348
####################################################################### 
# 
# 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_MGBHTDF_298K_publ
_database_code_depnum_ccdc_archive 'CCDC 1963437'
loop_
_audit_author_name
_audit_author_address
'Hui Wu'
;NCNR NIST
United States of America
;
_audit_update_record             
;
2019-11-02 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2018-12-06T12:57

_pd_phase_name                   Mg_(BH4)2_3xTDF_298K
_cell_length_a                   12.1152(20)
_cell_length_b                   12.6233(18)
_cell_length_c                   20.199(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 144.992(4)
_cell_angle_gamma                90.0
_cell_volume                     1772.22(23)
_cell_measurement_temperature    298
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z+1/2
-1 -x,-y,-z
-2 +x,-y,+z+1/2
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z+1/2
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Mg Mg1 0.0 0.5871(6) 0.25 1.0 Uiso 0.00999 4
O O1 0.0 0.4190(6) 0.25 1.0 Uiso 0.03634 4
C C1 0.171(4) 0.3515(6) 0.3300(25) 1.0 Uiso 0.04278 8
C C2 0.1021(22) 0.2412(6) 0.3145(8) 1.0 Uiso 0.04278 8
D D1 0.281(4) 0.3840(6) 0.4174(26) 1.0 Uiso 0.09093 8
D D2 0.224(5) 0.3537(6) 0.3047(31) 1.0 Uiso 0.09093 8
D D3 0.101(6) 0.2301(6) 0.3680(26) 1.0 Uiso 0.09093 8
D D4 0.193(5) 0.1802(6) 0.3363(32) 1.0 Uiso 0.09093 8
O O2 0.1629(10) 0.56330(28) 0.4168(4) 1.0 Uiso 0.03634 8
C C3 0.0993(10) 0.51166(28) 0.4465(4) 1.0 Uiso 0.04278 8
C C6 0.3597(10) 0.60314(28) 0.5222(4) 1.0 Uiso 0.04278 8
C C4 0.2307(10) 0.55584(28) 0.5645(4) 1.0 Uiso 0.04278 8
C C5 0.4225(10) 0.56678(28) 0.6216(4) 1.0 Uiso 0.04278 8
D D5 -0.0535(10) 0.53105(28) 0.3777(4) 1.0 Uiso 0.09093 8
D D6 0.1161(10) 0.42517(28) 0.4491(4) 1.0 Uiso 0.09093 8
D D7 0.1791(10) 0.63349(28) 0.5564(4) 1.0 Uiso 0.09093 8
D D8 0.2404(10) 0.50313(28) 0.6123(4) 1.0 Uiso 0.09093 8
D D9 0.5206(10) 0.62424(28) 0.6927(4) 1.0 Uiso 0.09093 8
D D10 0.4960(10) 0.48973(28) 0.6545(4) 1.0 Uiso 0.09093 8
D D11 0.4480(10) 0.57107(28) 0.5253(4) 1.0 Uiso 0.09093 8
D D12 0.3553(10) 0.68994(28) 0.5156(4) 1.0 Uiso 0.09093 8
B B1 0.2597(18) 0.6707(7) 0.3129(18) 1.0 Uiso 0.01008 8
H H1 0.1543(18) 0.7193(7) 0.3002(18) 1.0 Uiso 0.11515 8
H H2 0.2458(18) 0.5733(7) 0.3145(18) 1.0 Uiso 0.11515 8
H H3 0.4248(18) 0.6958(7) 0.4061(18) 1.0 Uiso 0.11515 8
H H4 0.2103(18) 0.6918(7) 0.2323(18) 1.0 Uiso 0.11515 8

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C12 H8 D24 B2 Mg O3'
_chemical_formula_weight         294.45
_cell_formula_units_Z            4

# MOLECULAR GEOMETRY

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
Mg1 O1 2.1213(30) . 1_555 N
Mg1 O2 2.1081(28) . 1_555 N
Mg1 B1 2.4655(22) . 1_555 N
Mg1 B1 2.4655(22) . 2_555 N
Mg1 H1 2.0498(25) . 1_555 N
Mg1 H1 2.0498(25) . 2_555 N
Mg1 H2 2.0595(25) . 1_555 N
Mg1 H2 2.0595(25) . 2_555 N
O1 C1 1.466(24) . 1_555 N
C1 C2 1.520(19) . 1_555 N
C1 D1 1.10(4) . 1_555 N
C1 D2 1.10(5) . 1_555 N
C2 C2 1.5329(19) . 2_555 N
C2 D3 1.10(6) . 1_555 N
C2 D4 1.10(4) . 1_555 N
O2 C3 1.46210(15) . 1_555 N
O2 C6 1.46824(23) . 1_555 N
C3 C4 1.51919(33) . 1_555 N
C3 D5 1.09671(22) . 1_555 N
C3 D6 1.10404(15) . 1_555 N
C4 C5 1.5346(4) . 1_555 N
C4 D7 1.10085(13) . 1_555 N
C4 D8 1.09737(15) . 1_555 N
C5 C6 1.52341(35) . 1_555 N
C5 D9 1.09757(14) . 1_555 N
C5 D10 1.10075(13) . 1_555 N
C6 D11 1.09650(17) . 1_555 N
C6 D12 1.09982(15) . 1_555 N
B1 H1 1.24021(19) . 1_555 N
B1 H2 1.24465(17) . 1_555 N
B1 H3 1.21562(19) . 1_555 N
B1 H4 1.21722(29) . 1_555 N

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 Mg1 O2 81.82(20) 1_555 . 1_555 N
O1 Mg1 B1 115.34(9) 1_555 . 1_555 N
O1 Mg1 H1 144.51(14) 1_555 . 1_555 N
O1 Mg1 H2 85.16(11) 1_555 . 1_555 N
O2 Mg1 O2 163.6(4) 1_555 . 2_555 N
O2 Mg1 B1 96.2(6) 1_555 . 1_555 N
O2 Mg1 B1 90.8(5) 1_555 . 2_555 N
O2 Mg1 H1 92.5(6) 1_555 . 1_555 N
O2 Mg1 H1 100.8(7) 1_555 . 2_555 N
O2 Mg1 H2 90.1(7) 1_555 . 1_555 N
O2 Mg1 H2 88.6(6) 1_555 . 2_555 N
B1 Mg1 B1 129.31(19) 1_555 . 2_555 N
B1 Mg1 H1 30.127(32) 1_555 . 1_555 N
B1 Mg1 H1 99.66(20) 1_555 . 2_555 N
B1 Mg1 H2 30.268(33) 1_555 . 1_555 N
B1 Mg1 H2 159.38(19) 1_555 . 2_555 N
H1 Mg1 H1 70.97(29) 1_555 . 2_555 N
H1 Mg1 H2 59.72(5) 1_555 . 1_555 N
H1 Mg1 H2 129.92(21) 1_555 . 2_555 N
H2 Mg1 H2 170.31(21) 1_555 . 2_555 N
C1 O1 C1 108.9(13) 1_555 . 2_555 N
O1 C1 C2 105.2(18) 1_555 . 1_555 N
O1 C1 D1 108.3(23) 1_555 . 1_555 N
O1 C1 D2 108.1(28) 1_555 . 1_555 N
C2 C1 D1 114.4(26) 1_555 . 1_555 N
C2 C1 D2 111.0(22) 1_555 . 1_555 N
D1 C1 D2 110(4) 1_555 . 1_555 N
C1 C2 C2 101.6(18) 1_555 . 2_555 N
C1 C2 D3 111.2(18) 1_555 . 1_555 N
C1 C2 D4 110.9(35) 1_555 . 1_555 N
C2 C2 D3 112(5) 2_555 . 1_555 N
C2 C2 D4 112.0(34) 2_555 . 1_555 N
D3 C2 D4 109.4(22) 1_555 . 1_555 N
C3 O2 C6 109.491(21) 1_555 . 1_555 N
O2 C3 C4 104.622(16) 1_555 . 1_555 N
O2 C3 D5 106.834(18) 1_555 . 1_555 N
O2 C3 D6 108.757(6) 1_555 . 1_555 N
C4 C3 D5 114.778(8) 1_555 . 1_555 N
C4 C3 D6 111.887(5) 1_555 . 1_555 N
D5 C3 D6 109.5782(16) 1_555 . 1_555 N
O2 C6 C5 105.796(16) 1_555 . 1_555 N
O2 C6 D11 107.832(19) 1_555 . 1_555 N
O2 C6 D12 107.770(5) 1_555 . 1_555 N
C5 C6 D11 113.797(7) 1_555 . 1_555 N
C5 C6 D12 112.4973(33) 1_555 . 1_555 N
D11 C6 D12 108.843(4) 1_555 . 1_555 N
C3 C4 C5 102.065(8) 1_555 . 1_555 N
C3 C4 D7 110.858(6) 1_555 . 1_555 N
C3 C4 D8 112.146(16) 1_555 . 1_555 N
C5 C4 D7 110.974(7) 1_555 . 1_555 N
C5 C4 D8 112.834(7) 1_555 . 1_555 N
D7 C4 D8 107.947(8) 1_555 . 1_555 N
C6 C5 C4 102.850(7) 1_555 . 1_555 N
C6 C5 D9 111.170(15) 1_555 . 1_555 N
C6 C5 D10 110.143(4) 1_555 . 1_555 N
C4 C5 D9 113.218(8) 1_555 . 1_555 N
C4 C5 D10 110.668(8) 1_555 . 1_555 N
D9 C5 D10 108.701(10) 1_555 . 1_555 N
H1 B1 H2 110.855(8) 1_555 . 1_555 N
H1 B1 H3 107.468(18) 1_555 . 1_555 N
H1 B1 H4 108.658(6) 1_555 . 1_555 N
H2 B1 H3 107.657(4) 1_555 . 1_555 N
H2 B1 H4 108.8180(27) 1_555 . 1_555 N
H3 B1 H4 113.396(16) 1_555 . 1_555 N

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_length_neutron
_atom_type_scat_source
Mg 4.0 0.5375 International_Tables_Vol_C
O 12.0 0.5803 International_Tables_Vol_C
C 48.0 0.6646 International_Tables_Vol_C
D 96.0 0.6671 International_Tables_Vol_C
B 8.0 0.5300 International_Tables_Vol_C
H 32.0 -0.3739 International_Tables_Vol_C
_diffrn_radiation_probe          neutron
_diffrn_measurement_device_type  'BT-1 neutron powder diffractometer'
_diffrn_radiation_wavelength     1.5397
_diffrn_ambient_temperature      298
_pd_proc_ls_prof_R_factor        0.0136
_pd_proc_ls_prof_wR_factor       0.0157
_pd_proc_ls_prof_wR_expected     0.0131
_refine_ls_R_Fsqd_factor         0.26762
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.02
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     26
_refine_ls_goodness_of_fit_all   1.21
_refine_ls_number_restraints     6
_refine_ls_matrix_type           full
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_info_datetime           2018-12-06T12:57:43
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_min        3.0
_pd_meas_2theta_range_max        167.75
_pd_meas_2theta_range_inc        0.05
_pd_proc_2theta_range_min        2.9952
_pd_proc_2theta_range_max        167.7452
_pd_proc_2theta_range_inc        0.05
_pd_meas_number_of_points        3296
_pd_proc_number_of_points        3296
_reflns_number_total             1710
_reflns_limit_h_min              0
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              -25
_reflns_limit_l_max              14
_reflns_d_resolution_high        0.788
_reflns_d_resolution_low         8.426
