# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_E4_sc5p
_database_code_depnum_ccdc_archive 'CCDC 2124464'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2023-01-24 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_E4_sc5p             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal was picked up from an annealed powder sample.
Synchrotron radiation was needed to get any diffraction data.
Given the small crystal size in combination with light scatterers
the obtained diffraction data was quite weak and a data cut-off 
to 0.93A as imposed during integration.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H56 B4 Mg3 N10, 2(C H16 B3 Mg N)'
_chemical_formula_sum            'C12 H88 B10 Mg5 N12'
_chemical_formula_weight         630.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0620 0.0470 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1569(10)
_cell_length_b                   12.192(2)
_cell_length_c                   12.5351(17)
_cell_angle_alpha                99.432(13)
_cell_angle_beta                 103.986(12)
_cell_angle_gamma                90.464(13)
_cell_volume                     1045.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    407
_cell_measurement_theta_min      2.4610
_cell_measurement_theta_max      21.0510

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_F_000             354
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.158
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.97882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.798
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  'pilatus 2M'
_diffrn_measurement_method       
;
'360 images, ΔΦ 1.0° '
'360 images, ΔΦ 1.0° (2nd orientation)'
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11689
_diffrn_reflns_av_unetI/netI     0.1332
_diffrn_reflns_av_R_equivalents  0.1672
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_max         25.426
_diffrn_reflns_theta_full        25.426
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             2675
_reflns_number_gt                1465
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SNBL Pilatus control'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;




_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0741P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2675
_refine_ls_number_parameters     238
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.0960
_refine_ls_wR_factor_ref         0.2102
_refine_ls_wR_factor_gt          0.1873
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.5000 0.5000 0.0000 0.0504(10) Uani 1 2 d S . P . .
N2 N 0.4838(7) 0.3403(5) -0.1071(4) 0.0435(16) Uani 1 1 d . . . . .
H2A H 0.3702 0.3053 -0.1156 0.052 Uiso 1 1 calc R U . . .
H2B H 0.4966 0.3495 -0.1740 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6411(10) 0.2742(6) -0.0543(6) 0.050(2) Uani 1 1 d . . . . .
H3A H 0.6671 0.2148 -0.1097 0.061 Uiso 1 1 calc R U . . .
H3B H 0.6035 0.2410 0.0031 0.061 Uiso 1 1 calc R U . . .
C4 C 0.8188(9) 0.3492(6) -0.0037(6) 0.048(2) Uani 1 1 d . . . . .
H4A H 0.9214 0.3080 0.0352 0.058 Uiso 1 1 calc R U . . .
H4B H 0.8625 0.3781 -0.0616 0.058 Uiso 1 1 calc R U . . .
N5 N 0.7700(7) 0.4401(5) 0.0740(5) 0.0479(16) Uani 1 1 d . . . . .
H5A H 0.8608 0.4948 0.0912 0.058 Uiso 1 1 calc R U . . .
H5B H 0.7638 0.4163 0.1366 0.058 Uiso 1 1 calc R U . . .
Mg11 Mg 0.2543(3) 0.2662(2) 0.26106(18) 0.0433(7) Uani 1 1 d . . . . .
N12 N 0.1935(7) 0.1332(5) 0.1192(4) 0.0467(17) Uani 1 1 d . . . . .
H12A H 0.0911 0.0917 0.1200 0.056 Uiso 1 1 calc R U . . .
H12B H 0.1675 0.1614 0.0564 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3634(10) 0.0640(6) 0.1243(6) 0.050(2) Uani 1 1 d . . . . .
H13A H 0.4622 0.1011 0.1000 0.060 Uiso 1 1 calc R U . . .
H13B H 0.3270 -0.0072 0.0755 0.060 Uiso 1 1 calc R U . . .
C14 C 0.4394(10) 0.0467(6) 0.2432(6) 0.049(2) Uani 1 1 d . . . . .
H14A H 0.3469 0.0010 0.2640 0.059 Uiso 1 1 calc R U . . .
H14B H 0.5591 0.0085 0.2503 0.059 Uiso 1 1 calc R U . . .
N15 N 0.4731(7) 0.1558(5) 0.3177(4) 0.0495(17) Uani 1 1 d . . . . .
H15A H 0.5881 0.1853 0.3193 0.059 Uiso 1 1 calc R U . . .
H15B H 0.4728 0.1468 0.3867 0.059 Uiso 1 1 calc R U . . .
N16 N 0.3095(7) 0.3917(5) 0.4099(4) 0.0447(16) Uani 1 1 d . . . . .
H16A H 0.2150 0.4389 0.4006 0.054 Uiso 1 1 calc R U . . .
H16B H 0.2986 0.3579 0.4660 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4935(9) 0.4589(6) 0.4466(5) 0.046(2) Uani 1 1 d . . . . .
H17A H 0.5068 0.4993 0.3881 0.055 Uiso 1 1 calc R U . . .
H17B H 0.5995 0.4095 0.4584 0.055 Uiso 1 1 calc R U . . .
B18 B -0.0705(11) 0.2166(8) 0.2850(7) 0.051(3) Uani 1 1 d D . . . .
H18A H -0.029(7) 0.280(3) 0.236(4) 0.076 Uiso 1 1 d D U . . .
H18B H 0.066(5) 0.177(4) 0.325(4) 0.076 Uiso 1 1 d D U . . .
H18C H -0.170(6) 0.149(3) 0.224(3) 0.076 Uiso 1 1 d D U . . .
H18D H -0.143(7) 0.260(4) 0.350(4) 0.076 Uiso 1 1 d D U . . .
B19 B 0.3489(11) 0.3962(8) 0.1473(7) 0.054(3) Uani 1 1 d D . . . .
H19A H 0.210(5) 0.394(4) 0.172(4) 0.081 Uiso 1 1 d D U . . .
H19B H 0.446(6) 0.337(4) 0.189(4) 0.081 Uiso 1 1 d D U . . .
H19C H 0.324(7) 0.374(4) 0.056(3) 0.081 Uiso 1 1 d D U . . .
H19D H 0.417(7) 0.482(3) 0.176(4) 0.081 Uiso 1 1 d D U . . .
Mg21 Mg -0.0519(3) 0.2317(2) 0.66737(18) 0.0459(8) Uani 1 1 d . . . . .
N22 N 0.0931(7) 0.1476(5) 0.5538(4) 0.0440(16) Uani 1 1 d . . . . .
H22A H 0.0469 0.1717 0.4896 0.053 Uiso 1 1 calc R U . . .
H22B H 0.2156 0.1730 0.5778 0.053 Uiso 1 1 calc R U . . .
C23 C 0.0981(9) 0.0254(6) 0.5249(6) 0.0439(19) Uani 1 1 d . . . . .
H23A H 0.1776 0.0072 0.4723 0.053 Uiso 1 1 calc R U . . .
H23B H 0.1555 -0.0049 0.5915 0.053 Uiso 1 1 calc R U . . .
B24 B 0.0643(11) 0.1402(7) 0.8281(6) 0.044(2) Uani 1 1 d D . . . .
H24A H 0.049(7) 0.232(3) 0.836(4) 0.066 Uiso 1 1 d D U . . .
H24B H 0.001(6) 0.099(4) 0.742(3) 0.066 Uiso 1 1 d D U . . .
H24C H -0.009(6) 0.108(4) 0.886(3) 0.066 Uiso 1 1 d D U . . .
H24D H 0.220(5) 0.124(4) 0.851(4) 0.066 Uiso 1 1 d D U . . .
B25 B -0.4018(11) 0.2067(8) 0.6100(7) 0.051(3) Uani 1 1 d D . . . .
H25A H -0.315(6) 0.217(4) 0.696(3) 0.076 Uiso 1 1 d D U . . .
H25B H -0.307(6) 0.215(4) 0.554(4) 0.076 Uiso 1 1 d D U . . .
H25C H -0.475(6) 0.124(3) 0.586(4) 0.076 Uiso 1 1 d D U . . .
H25D H -0.508(6) 0.270(3) 0.601(4) 0.076 Uiso 1 1 d D U . . .
B26 B 0.0468(12) 0.4096(7) 0.6673(7) 0.050(2) Uani 1 1 d D . . . .
H26A H -0.032(6) 0.370(4) 0.575(3) 0.075 Uiso 1 1 d D U . . .
H26B H 0.177(6) 0.357(4) 0.699(4) 0.075 Uiso 1 1 d D U . . .
H26C H -0.064(6) 0.405(4) 0.723(4) 0.075 Uiso 1 1 d D U . . .
H26D H 0.096(6) 0.502(3) 0.673(4) 0.075 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N5 2.123(5) 2_665 ?
Mg1 N5 2.123(5) . ?
Mg1 N2 2.161(6) 2_665 ?
Mg1 N2 2.161(6) . ?
Mg1 B19 2.809(7) 2_665 ?
Mg1 B19 2.809(7) . ?
Mg1 H19C 2.27(5) . ?
N2 C3 1.478(8) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
C3 C4 1.502(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N5 1.455(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
Mg11 N15 2.139(6) . ?
Mg11 N12 2.156(6) . ?
Mg11 N16 2.162(6) . ?
Mg11 B19 2.488(8) . ?
Mg11 B18 2.497(8) . ?
Mg11 H18A 1.99(5) . ?
Mg11 H18B 2.11(5) . ?
Mg11 H19A 2.05(5) . ?
Mg11 H19B 2.07(5) . ?
N12 C13 1.480(8) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
C13 C14 1.509(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N15 1.476(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
N15 H15A 0.8900 . ?
N15 H15B 0.8900 . ?
N16 C17 1.478(7) . ?
N16 H16A 0.8900 . ?
N16 H16B 0.8900 . ?
C17 C17 1.518(13) 2_666 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
B18 H18A 1.14(3) . ?
B18 H18B 1.14(3) . ?
B18 H18C 1.14(3) . ?
B18 H18D 1.13(3) . ?
B19 H19A 1.11(3) . ?
B19 H19B 1.11(3) . ?
B19 H19C 1.11(3) . ?
B19 H19D 1.11(3) . ?
Mg21 N22 2.100(6) . ?
Mg21 B26 2.276(9) . ?
Mg21 B25 2.435(8) . ?
Mg21 B24 2.437(8) . ?
Mg21 H24A 2.07(5) . ?
Mg21 H24B 1.99(5) . ?
Mg21 H25A 2.01(5) . ?
Mg21 H25B 2.01(5) . ?
Mg21 H26A 2.22(5) . ?
Mg21 H26B 2.15(5) . ?
Mg21 H26C 2.12(5) . ?
N22 C23 1.477(8) . ?
N22 H22A 0.8900 . ?
N22 H22B 0.8900 . ?
C23 C23 1.477(12) 2_556 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
B24 H24A 1.11(3) . ?
B24 H24B 1.10(3) . ?
B24 H24C 1.11(3) . ?
B24 H24D 1.11(3) . ?
B25 H25A 1.09(3) . ?
B25 H25B 1.10(3) . ?
B25 H25C 1.09(3) . ?
B25 H25D 1.09(3) . ?
B26 H26A 1.17(3) . ?
B26 H26B 1.17(3) . ?
B26 H26C 1.18(3) . ?
B26 H26D 1.16(3) . ?

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_3
_geom_angle_publ_flag
N5 Mg1 N5 180.0 2_665 . ?
N5 Mg1 N2 80.3(2) 2_665 2_665 ?
N5 Mg1 N2 99.7(2) . 2_665 ?
N5 Mg1 N2 99.7(2) 2_665 . ?
N5 Mg1 N2 80.3(2) . . ?
N2 Mg1 N2 180.0 2_665 . ?
N5 Mg1 B19 86.6(2) 2_665 2_665 ?
N5 Mg1 B19 93.4(2) . 2_665 ?
N2 Mg1 B19 89.0(2) 2_665 2_665 ?
N2 Mg1 B19 91.0(2) . 2_665 ?
N5 Mg1 B19 93.4(2) 2_665 . ?
N5 Mg1 B19 86.6(2) . . ?
N2 Mg1 B19 91.0(2) 2_665 . ?
N2 Mg1 B19 89.0(2) . . ?
B19 Mg1 B19 180.0(3) 2_665 . ?
N5 Mg1 H19C 85.5(12) 2_665 . ?
N5 Mg1 H19C 94.5(12) . . ?
N2 Mg1 H19C 109.9(10) 2_665 . ?
N2 Mg1 H19C 70.1(10) . . ?
B19 Mg1 H19C 157.9(9) 2_665 . ?
B19 Mg1 H19C 22.1(9) . . ?
C3 N2 Mg1 108.0(4) . . ?
C3 N2 H2A 110.1 . . ?
Mg1 N2 H2A 110.1 . . ?
C3 N2 H2B 110.1 . . ?
Mg1 N2 H2B 110.1 . . ?
H2A N2 H2B 108.4 . . ?
N2 C3 C4 109.0(6) . . ?
N2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
N2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N5 C4 C3 107.9(6) . . ?
N5 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
N5 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C4 N5 Mg1 109.4(4) . . ?
C4 N5 H5A 109.8 . . ?
Mg1 N5 H5A 109.8 . . ?
C4 N5 H5B 109.8 . . ?
Mg1 N5 H5B 109.8 . . ?
H5A N5 H5B 108.2 . . ?
N15 Mg11 N12 80.0(2) . . ?
N15 Mg11 N16 98.4(2) . . ?
N12 Mg11 N16 176.1(2) . . ?
N15 Mg11 B19 114.1(3) . . ?
N12 Mg11 B19 91.0(3) . . ?
N16 Mg11 B19 92.9(3) . . ?
N15 Mg11 B18 114.4(3) . . ?
N12 Mg11 B18 86.1(3) . . ?
N16 Mg11 B18 91.3(3) . . ?
B19 Mg11 B18 130.0(3) . . ?
N15 Mg11 H18A 140.3(10) . . ?
N12 Mg11 H18A 87.3(14) . . ?
N16 Mg11 H18A 91.7(14) . . ?
B19 Mg11 H18A 103.5(10) . . ?
B18 Mg11 H18A 26.6(9) . . ?
N15 Mg11 H18B 88.0(9) . . ?
N12 Mg11 H18B 86.1(13) . . ?
N16 Mg11 H18B 90.2(13) . . ?
B19 Mg11 H18B 156.9(9) . . ?
B18 Mg11 H18B 26.9(9) . . ?
H18A Mg11 H18B 53.5(17) . . ?
N15 Mg11 H19A 140.2(10) . . ?
N12 Mg11 H19A 96.5(13) . . ?
N16 Mg11 H19A 87.1(13) . . ?
B19 Mg11 H19A 26.1(9) . . ?
B18 Mg11 H19A 104.8(10) . . ?
H18A Mg11 H19A 78.3(14) . . ?
H18B Mg11 H19A 131.6(13) . . ?
N15 Mg11 H19B 87.9(10) . . ?
N12 Mg11 H19B 88.1(14) . . ?
N16 Mg11 H19B 95.5(14) . . ?
B19 Mg11 H19B 26.2(9) . . ?
B18 Mg11 H19B 155.4(10) . . ?
H18A Mg11 H19B 129.3(13) . . ?
H18B Mg11 H19B 173.4(18) . . ?
H19A Mg11 H19B 52.3(17) . . ?
C13 N12 Mg11 109.0(4) . . ?
C13 N12 H12A 109.9 . . ?
Mg11 N12 H12A 109.9 . . ?
C13 N12 H12B 109.9 . . ?
Mg11 N12 H12B 109.9 . . ?
H12A N12 H12B 108.3 . . ?
N12 C13 C14 108.3(6) . . ?
N12 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
N12 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
N15 C14 C13 109.2(6) . . ?
N15 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
N15 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C14 N15 Mg11 110.6(4) . . ?
C14 N15 H15A 109.5 . . ?
Mg11 N15 H15A 109.5 . . ?
C14 N15 H15B 109.5 . . ?
Mg11 N15 H15B 109.5 . . ?
H15A N15 H15B 108.1 . . ?
C17 N16 Mg11 120.2(4) . . ?
C17 N16 H16A 107.3 . . ?
Mg11 N16 H16A 107.3 . . ?
C17 N16 H16B 107.3 . . ?
Mg11 N16 H16B 107.3 . . ?
H16A N16 H16B 106.9 . . ?
N16 C17 C17 112.4(7) . 2_666 ?
N16 C17 H17A 109.1 . . ?
C17 C17 H17A 109.1 2_666 . ?
N16 C17 H17B 109.1 . . ?
C17 C17 H17B 109.1 2_666 . ?
H17A C17 H17B 107.9 . . ?
Mg11 B18 H18A 51(2) . . ?
Mg11 B18 H18B 57(2) . . ?
H18A B18 H18B 108.1(19) . . ?
Mg11 B18 H18C 122(2) . . ?
H18A B18 H18C 108.2(19) . . ?
H18B B18 H18C 108.2(19) . . ?
Mg11 B18 H18D 127(2) . . ?
H18A B18 H18D 109.5(19) . . ?
H18B B18 H18D 111.3(19) . . ?
H18C B18 H18D 111.4(19) . . ?
Mg11 B19 Mg1 166.6(4) . . ?
Mg11 B19 H19A 54(3) . . ?
Mg1 B19 H19A 136(3) . . ?
Mg11 B19 H19B 55(2) . . ?
Mg1 B19 H19B 114(3) . . ?
H19A B19 H19B 109.4(19) . . ?
Mg11 B19 H19C 122(3) . . ?
Mg1 B19 H19C 51(2) . . ?
H19A B19 H19C 110(2) . . ?
H19B B19 H19C 109.9(19) . . ?
Mg11 B19 H19D 129(3) . . ?
Mg1 B19 H19D 60(2) . . ?
H19A B19 H19D 108.5(19) . . ?
H19B B19 H19D 109.3(19) . . ?
H19C B19 H19D 109.4(19) . . ?
N22 Mg21 B26 99.1(3) . . ?
N22 Mg21 B25 114.9(3) . . ?
B26 Mg21 B25 111.2(3) . . ?
N22 Mg21 B24 101.1(3) . . ?
B26 Mg21 B24 121.6(3) . . ?
B25 Mg21 B24 108.5(3) . . ?
N22 Mg21 H24A 120.3(11) . . ?
B26 Mg21 H24A 97.6(10) . . ?
B25 Mg21 H24A 111.1(13) . . ?
B24 Mg21 H24A 27.0(9) . . ?
N22 Mg21 H24B 84.3(12) . . ?
B26 Mg21 H24B 145.5(11) . . ?
B25 Mg21 H24B 97.9(13) . . ?
B24 Mg21 H24B 26.5(9) . . ?
H24A Mg21 H24B 53.3(16) . . ?
N22 Mg21 H25A 135.4(12) . . ?
B26 Mg21 H25A 114.2(14) . . ?
B25 Mg21 H25A 26.2(9) . . ?
B24 Mg21 H25A 86.4(11) . . ?
H24A Mg21 H25A 85.0(16) . . ?
H24B Mg21 H25A 84.2(18) . . ?
N22 Mg21 H25B 93.3(11) . . ?
B26 Mg21 H25B 102.1(13) . . ?
B25 Mg21 H25B 26.4(9) . . ?
B24 Mg21 H25B 130.4(12) . . ?
H24A Mg21 H25B 137.5(16) . . ?
H24B Mg21 H25B 112.0(17) . . ?
H25A Mg21 H25B 52.6(17) . . ?
N22 Mg21 H26A 82.8(12) . . ?
B26 Mg21 H26A 30.2(9) . . ?
B25 Mg21 H26A 95.7(12) . . ?
B24 Mg21 H26A 150.6(10) . . ?
H24A Mg21 H26A 127.8(13) . . ?
H24B Mg21 H26A 164.2(18) . . ?
H25A Mg21 H26A 111.4(18) . . ?
H25B Mg21 H26A 77.8(16) . . ?
N22 Mg21 H26B 84.2(12) . . ?
B26 Mg21 H26B 30.4(9) . . ?
B25 Mg21 H26B 141.6(9) . . ?
B24 Mg21 H26B 99.2(11) . . ?
H24A Mg21 H26B 82.5(17) . . ?
H24B Mg21 H26B 117.8(15) . . ?
H25A Mg21 H26B 138.4(18) . . ?
H25B Mg21 H26B 129.5(16) . . ?
H26A Mg21 H26B 51.8(15) . . ?
N22 Mg21 H26C 129.9(9) . . ?
B26 Mg21 H26C 30.9(9) . . ?
B25 Mg21 H26C 92.1(12) . . ?
B24 Mg21 H26C 109.4(12) . . ?
H24A Mg21 H26C 82.4(15) . . ?
H24B Mg21 H26C 135.2(15) . . ?
H25A Mg21 H26C 86.2(17) . . ?
H25B Mg21 H26C 95.8(18) . . ?
H26A Mg21 H26C 51.7(15) . . ?
H26B Mg21 H26C 52.9(16) . . ?
C23 N22 Mg21 125.2(4) . . ?
C23 N22 H22A 106.0 . . ?
Mg21 N22 H22A 106.0 . . ?
C23 N22 H22B 106.0 . . ?
Mg21 N22 H22B 106.0 . . ?
H22A N22 H22B 106.3 . . ?
C23 C23 N22 110.8(7) 2_556 . ?
C23 C23 H23A 109.5 2_556 . ?
N22 C23 H23A 109.5 . . ?
C23 C23 H23B 109.5 2_556 . ?
N22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
Mg21 B24 H24A 58(2) . . ?
Mg21 B24 H24B 54(2) . . ?
H24A B24 H24B 110.4(19) . . ?
Mg21 B24 H24C 132(2) . . ?
H24A B24 H24C 108.4(19) . . ?
H24B B24 H24C 110.1(19) . . ?
Mg21 B24 H24D 118(2) . . ?
H24A B24 H24D 108.6(19) . . ?
H24B B24 H24D 109.5(19) . . ?
H24C B24 H24D 109.8(19) . . ?
Mg21 B25 H25A 55(3) . . ?
Mg21 B25 H25B 55(3) . . ?
H25A B25 H25B 109(2) . . ?
Mg21 B25 H25C 122(2) . . ?
H25A B25 H25C 110(2) . . ?
H25B B25 H25C 109(2) . . ?
Mg21 B25 H25D 129(3) . . ?
H25A B25 H25D 111(2) . . ?
H25B B25 H25D 109(2) . . ?
H25C B25 H25D 109(2) . . ?
Mg21 B26 H26A 72(2) . . ?
Mg21 B26 H26B 69(2) . . ?
H26A B26 H26B 109.2(18) . . ?
Mg21 B26 H26C 67(2) . . ?
H26A B26 H26C 107.2(18) . . ?
H26B B26 H26C 108.2(18) . . ?
Mg21 B26 H26D 176(2) . . ?
H26A B26 H26D 111.3(19) . . ?
H26B B26 H26D 111.4(19) . . ?
H26C B26 H26D 109.3(18) . . ?


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
N5 Mg1 N2 C3 12.3(4) . . . . no
N5 Mg1 N2 C3 -167.7(4) 2_665 . . . no
N2 Mg1 N5 C4 17.6(4) . . . . no
N2 Mg1 N5 C4 -162.4(4) 2_665 . . . no
N15 Mg11 N12 C13 -17.7(4) . . . . no
N12 Mg11 N15 C14 -10.8(4) . . . . no
N16 Mg11 N15 C14 165.6(4) . . . . no
N15 Mg11 N16 C17 65.3(5) . . . . no
Mg1 N2 C3 C4 -39.6(6) . . . . no
Mg1 N5 C4 C3 -44.2(6) . . . . no
Mg11 N12 C13 C14 42.7(6) . . . . no
Mg11 N15 C14 C13 37.2(6) . . . . no
Mg11 N16 C17 C17 -179.1(4) . . . 2_666 no
N2 C3 C4 N5 56.4(7) . . . . no
N12 C13 C14 N15 -53.3(7) . . . . no
N16 C17 C17 N16 180.0(5) . . 2_666 2_666 no
Mg21 N22 C23 C23 60.9(7) . . . 2_556 no
N22 C23 C23 N22 180.0(5) . . 2_556 2_556 no

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.074


####################################################################### 
# 
# 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 2236973'
loop_
_audit_author_name
_audit_author_address
'Yaroslav Filinchuk'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2023-01-24 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C4 H20 B Mg N4, B H4'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C4 H24 B2 Mg N4'
_chemical_formula_weight         174.20
_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
mg 5.42040 2.82750 2.17350 79.26110 1.22690 0.38080 2.30730 7.19370 0.85840
0.04200 0.03600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.00200 0.00200
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
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
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

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'

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

_cell_length_a                   9.3580(4)
_cell_length_b                   8.8374(4)
_cell_length_c                   7.1311(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     589.75(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    446
_exptl_crystal_density_diffrn    0.981
_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              transmission
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_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_ambient_temperature      446
_diffrn_source                   synchrotron
_diffrn_radiation_type           X-ray
_diffrn_source_target            synchrotron

_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  'pilatus 2M'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 'pilatus 2M'
_diffrn_detector_type            'pilatus 2M'
_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        3352
_pd_meas_2theta_range_min        0.06790
_pd_meas_2theta_range_max        35.07135
_pd_meas_2theta_range_inc        0.010448

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

# 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        0.4538
_pd_proc_ls_prof_wR_factor       0.7550
_pd_proc_ls_prof_wR_expected     0.1739

#  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       26.9088
_pd_proc_ls_prof_cwR_factor      15.6314
_pd_proc_ls_prof_cwR_expected    3.6014

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

_pd_proc_ls_prof_chi2            18.8386
_pd_proc_ls_prof_echi2           20.0191

#  Items related to LS refinement

_refine_ls_R_I_factor            14.5004
_refine_ls_number_reflns         220
_refine_ls_number_parameters     10
_refine_ls_number_restraints     35

# 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        0.0594
_pd_proc_2theta_range_max        35.0628
_pd_proc_2theta_range_inc        0.010448
_pd_proc_wavelength              0.779360

_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       'SNBL Pilatus control'
_computing_structure_solution    FOX
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;




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

# 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
Mg1 0.00000 0.00000 0.11073 0.02533 1.00000 Uiso Mg
C2 0.22986 0.59509 0.70481 0.03800 1.00000 Uiso C
C3 0.22992 0.41980 0.68716 0.03800 1.00000 Uiso C
N4 0.37750 0.36188 0.68889 0.03800 1.00000 Uiso N
N5 0.30908 0.64105 0.87362 0.03800 1.00000 Uiso N
H6 0.28284 0.64569 0.58293 0.06333 1.00000 Uiso H
H7 0.12048 0.63788 0.70715 0.06333 1.00000 Uiso H
H8 0.17340 0.36945 0.80623 0.06333 1.00000 Uiso H
H9 0.17279 0.38660 0.55976 0.06333 1.00000 Uiso H
H10 0.38110 0.24573 0.71708 0.06333 1.00000 Uiso H
H11 0.42017 0.37610 0.55843 0.06333 1.00000 Uiso H
H12 0.33380 0.75647 0.86860 0.06333 1.00000 Uiso H
H13 0.24500 0.62445 0.98733 0.06333 1.00000 Uiso H
B14 0.00000 0.00000 0.76818 0.03800 1.00000 Uiso B
H15 0.08643 0.07056 0.67526 0.06333 1.00000 Uiso H
H17 0.06500 -0.0950 0.86500 0.06333 1.00000 Uiso H
B19 0.00000 0.50000 0.14667 0.03800 1.00000 Uiso B
H20 0.10358 0.47424 0.24609 0.06333 1.00000 Uiso H
H22 0.02319 0.61230 0.04582 0.06333 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_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N4 2.2013(1) . . yes
Mg1 N5 2.1814(1) . . yes
Mg1 N4 2.2013(1) . 2_555 yes
Mg1 N5 2.1814(1) . 2_555 yes
Mg1 H17 2.0400 . . no
Mg1 H17 2.0400 . 2_555 no
N4 C3 1.4729(1) . . yes
N5 C2 1.4710(1) . . yes
C2 C3 1.5542(1) . . no
N4 H10 1.0500 . . no
N4 H11 1.0200 . . no
N5 H12 1.0500 . . no
N5 H13 1.0200 . . no
C2 H6 1.1000 . . no
C2 H7 1.0900 . . no
C3 H8 1.0900 . . no
C3 H9 1.0900 . . no
B14 H15 1.2200 . . no
B14 H17 1.2500 . . no
B14 H15 1.2200 . 2_555 no
B14 H17 1.2500 . 2_555 no
B19 H20 1.2200 . . no
B19 H22 1.2400 . . no
B19 H20 1.2200 . 2_565 no
B19 H22 1.2400 . 2_565 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
N4 Mg1 N5 81.79(1) 3_456 . 3_456 yes
N4 Mg1 N4 99.05(1) 3_456 . 4_546 yes
N4 Mg1 N5 94.39(1) 3_456 . 4_546 yes
N4 Mg1 N5 94.39(1) 4_546 . 3_456 yes
N5 Mg1 N5 174.14(1) 3_456 . 4_546 yes
N4 Mg1 N5 81.79(1) 4_546 . 4_546 yes
N4 Mg1 H17 100.00 4_546 . 1_554 no
N5 Mg1 H17 92.00 4_546 . 1_554 no
N4 Mg1 H17 100.00 3_456 . 2_554 no
N5 Mg1 H17 92.00 3_456 . 2_554 no
H17 Mg1 H17 61.00 1_554 . 2_554 no
N4 Mg1 H17 161.00 3_456 . 1_554 no
N5 Mg1 H17 93.00 3_456 . 1_554 no
N4 Mg1 H17 161.00 4_546 . 2_554 no
N5 Mg1 H17 93.00 4_546 . 2_554 no
Mg1 N4 C3 107.52(1) 3_556 . . yes
Mg1 N5 C2 107.27(1) 3_556 . . yes
N5 C2 C3 109.96(1) . . . yes
N4 C3 C2 110.25(1) . . . yes
C3 N4 H10 112.00 . . . no
C3 N4 H11 108.00 . . . no
H10 N4 H11 106.00 . . . no
Mg1 N4 H10 114.00 3_556 . . no
Mg1 N4 H11 109.00 3_556 . . no
C2 N5 H12 111.00 . . . no
C2 N5 H13 108.00 . . . no
H12 N5 H13 107.00 . . . no
Mg1 N5 H12 112.00 3_556 . . no
Mg1 N5 H13 111.00 3_556 . . no
N5 C2 H6 108.00 . . . no
N5 C2 H7 111.00 . . . no
C3 C2 H6 110.00 . . . no
C3 C2 H7 110.00 . . . no
H6 C2 H7 107.00 . . . no
N4 C3 H8 108.00 . . . no
N4 C3 H9 112.00 . . . no
C2 C3 H8 110.00 . . . no
C2 C3 H9 110.00 . . . no
H8 C3 H9 107.00 . . . no
H15 B14 H17 109.00 . . . no
H15 B14 H15 114.00 . . 2_555 no
H15 B14 H17 106.00 . . 2_555 no
H15 B14 H17 106.00 2_555 . . no
H17 B14 H17 113.00 . . 2_555 no
H15 B14 H17 109.00 2_555 . 2_555 no
H20 B19 H22 110.00 . . . no
H20 B19 H20 109.00 . . 2_565 no
H20 B19 H22 109.00 . . 2_565 no
H20 B19 H22 109.00 2_565 . . no
H22 B19 H22 109.00 . . 2_565 no
H20 B19 H22 110.00 2_565 . 2_565 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
Mg1 N4 C3 C2 37.56 3_556 . . . no
Mg1 N5 C2 C3 42.00 3_556 . . . no
N5 C2 C3 N4 -55.34 . . . . 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)
#
N4 H10 H22 1.0500 2.2500 3.0500 132.00 4_546 yes
N5 H12 H22 1.0500 2.2000 3.0200 133.00 3_566 yes
N5 H12 H20 1.0500 2.1700 3.1700 159.00 4_556 yes
N5 H13 H22 1.0200 2.1200 2.9500 138.00 1_556 yes
