# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2232677'
loop_
_audit_author_name
_audit_author_address
'Jagannath Bhuyan'
;North Eastern Regional Institute of Science and Technology
India
;
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  N4       ..N4       .       2.85 Ang.
RESPONSE: The short N-N bond distance is due to H-bonding interaction present in the structure.
;
_vrf_PLAT430_shelx_2             
;
PROBLEM: Short Inter D...A Contact  N5       ..N5       .       2.86 Ang.
RESPONSE: The short N-N bond distance is due to H-bonding interaction present in the structure.
;
_vrf_PLAT934_shelx               
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          3 Check
RESPONSE:  The variation is due to the checkcif doing the calculation differently than shelx. This is not really an issue
;
_vrf_PLAT990_shelx               
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note
RESPONSE: The above B alert is due to disorders in the lattice solvent molecules.  We have refined the data with the squeeze command by PLATON software. The alert level B arises due to the disorders in the crystal.
;
# Added during the CSD deposition process: Thursday 15 June 2023 04:21 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H40 Cl4 Mg N10'
_chemical_formula_sum            'C54 H40 Cl4 Mg N10'
_chemical_formula_weight         995.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   9.864(5)
_cell_length_b                   11.826(5)
_cell_length_c                   12.340(5)
_cell_angle_alpha                97.020(5)
_cell_angle_beta                 97.396(5)
_cell_angle_gamma                93.179(5)
_cell_volume                     1413.1(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7103
_cell_measurement_theta_min      0.877
_cell_measurement_theta_max      28.760

_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             258
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.263
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7102
_diffrn_reflns_av_unetI/netI     0.1323
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.678
_diffrn_reflns_theta_max         28.758
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7102
_reflns_number_gt                3728
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_structure_solution    SIR-2019
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex 2'
_computing_publication_material  ?
_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)+(0.0953P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         7102
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2161
_refine_ls_wR_factor_gt          0.1994
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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
C19 C -0.6834(4) 0.8830(3) 0.7127(3) 0.0325(9) Uani 1 1 d . . . . .
H19 H -0.760404 0.924862 0.713004 0.039 Uiso 1 1 calc R U . . .
C23 C -0.0049(4) 0.7364(3) 0.8870(3) 0.0285(9) Uani 1 1 d . . . . .
H23A H -0.077326 0.762743 0.837384 0.034 Uiso 1 1 calc R U . . .
H23B H -0.046497 0.707455 0.946088 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0599(4) 0.6379(3) 0.8237(3) 0.0246(8) Uani 1 1 d . . . . .
H24A H -0.011856 0.579658 0.791312 0.030 Uiso 1 1 calc R U . . .
H24B H 0.100561 0.666490 0.763934 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1669(3) 0.5846(3) 0.8935(3) 0.0206(7) Uani 1 1 d . . . . .
N3 N 0.0926(3) 0.8351(2) 0.9346(3) 0.0234(7) Uani 1 1 d . . . . .
N4 N 0.1346(3) 0.5174(2) 0.9719(2) 0.0207(6) Uani 1 1 d . . . . .
N5 N 0.3598(3) 0.5207(3) 0.9697(3) 0.0298(7) Uani 1 1 d . . . . .
C26 C 0.2540(4) 0.4821(3) 1.0163(3) 0.0296(9) Uani 1 1 d . . . . .
C27 C 0.3063(4) 0.5856(3) 0.8917(3) 0.0258(8) Uani 1 1 d . . . . .
H3C H 0.175(4) 0.800(3) 0.980(3) 0.034(11) Uiso 1 1 d . . . . .
H26A H 0.362(4) 0.623(3) 0.841(4) 0.040(12) Uiso 1 1 d . . . . .
H26B H 0.280(5) 0.434(4) 1.086(4) 0.059(14) Uiso 1 1 d . . . . .
H3B H 0.126(4) 0.872(4) 0.877(4) 0.041(12) Uiso 1 1 d . . . . .
C1 C -0.2216(3) 0.9695(3) 0.7959(3) 0.0216(8) Uani 1 1 d . . . . .
C2 C -0.2501(4) 1.0007(3) 0.6847(3) 0.0238(8) Uani 1 1 d . . . . .
H2 H -0.329244 0.979586 0.635025 0.029 Uiso 1 1 calc R U . . .
C3 C -0.1401(3) 1.0659(3) 0.6674(3) 0.0236(8) Uani 1 1 d . . . . .
H3 H -0.130397 1.099838 0.604509 0.028 Uiso 1 1 calc R U . . .
C4 C -0.0398(3) 1.0730(3) 0.7657(3) 0.0197(7) Uani 1 1 d . . . . .
C5 C 0.0888(3) 1.1355(3) 0.7824(3) 0.0198(7) Uani 1 1 d . . . . .
C6 C 0.1878(3) 1.1443(3) 0.8786(3) 0.0186(7) Uani 1 1 d . . . . .
C7 C 0.3213(4) 1.2059(3) 0.8922(3) 0.0270(8) Uani 1 1 d . . . . .
H7 H 0.357017 1.246751 0.841228 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3833(4) 1.1925(3) 0.9930(3) 0.0267(8) Uani 1 1 d . . . . .
H8 H 0.470816 1.222359 1.024280 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2908(3) 1.1238(3) 1.0444(3) 0.0204(7) Uani 1 1 d . . . . .
C10 C -0.3116(3) 0.9058(3) 0.8481(3) 0.0212(8) Uani 1 1 d . . . . .
C11 C 0.1221(3) 1.2051(3) 0.6946(3) 0.0202(7) Uani 1 1 d . . . . .
C12 C 0.1414(3) 1.1549(3) 0.5877(3) 0.0242(8) Uani 1 1 d . . . . .
H12 H 0.135405 1.075838 0.570723 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1689(4) 1.2226(3) 0.5094(3) 0.0257(8) Uani 1 1 d . . . . .
H13 H 0.181210 1.188831 0.439589 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1784(3) 1.3404(3) 0.5328(3) 0.0259(8) Uani 1 1 d . . . . .
C15 C 0.1589(4) 1.3915(3) 0.6359(3) 0.0306(9) Uani 1 1 d . . . . .
H15 H 0.164269 1.470742 0.651562 0.037 Uiso 1 1 calc R U . . .
C16 C 0.1312(4) 1.3242(3) 0.7157(3) 0.0317(9) Uani 1 1 d . . . . .
H16 H 0.118287 1.359061 0.784954 0.038 Uiso 1 1 calc R U . . .
C17 C -0.4470(4) 0.8616(3) 0.7806(3) 0.0254(8) Uani 1 1 d . . . . .
C18 C -0.5627(4) 0.9226(3) 0.7831(3) 0.0301(9) Uani 1 1 d . . . . .
H18 H -0.560244 0.989801 0.831395 0.036 Uiso 1 1 calc R U . . .
C20 C -0.6880(4) 0.7834(3) 0.6441(3) 0.0274(9) Uani 1 1 d . . . . .
C21 C -0.5747(4) 0.7207(3) 0.6386(3) 0.0298(9) Uani 1 1 d . . . . .
H21 H -0.578413 0.653349 0.590376 0.036 Uiso 1 1 calc R U . . .
C22 C -0.4539(4) 0.7616(3) 0.7079(3) 0.0258(8) Uani 1 1 d . . . . .
H22 H -0.376316 0.720695 0.705167 0.031 Uiso 1 1 calc R U . . .
N1 N 0.1735(3) 1.0931(2) 0.9707(2) 0.0199(6) Uani 1 1 d . . . . .
N2 N -0.0928(3) 1.0132(2) 0.8413(2) 0.0215(6) Uani 1 1 d . . . . .
Mg1 Mg 0.000000 1.000000 1.000000 0.0193(4) Uani 1 2 d S . P . .
Cl1 Cl 0.21346(11) 1.42413(8) 0.43216(8) 0.0359(3) Uani 1 1 d . . . . .
Cl2 Cl -0.83880(10) 0.73502(10) 0.55569(8) 0.0426(3) Uani 1 1 d . . . . .


_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
C19 C20 1.359(6) . ?
C19 C18 1.401(5) . ?
C23 N3 1.481(5) . ?
C23 C24 1.537(5) . ?
C24 C25 1.492(5) . ?
C25 C27 1.378(5) . ?
C25 N4 1.382(4) . ?
N3 Mg1 2.301(3) . ?
N4 C26 1.343(4) . ?
N5 C26 1.339(5) . ?
N5 C27 1.374(5) . ?
C1 N2 1.367(4) . ?
C1 C10 1.401(5) . ?
C1 C2 1.461(5) . ?
C2 C3 1.350(5) . ?
C3 C4 1.454(4) . ?
C4 N2 1.375(4) . ?
C4 C5 1.410(5) . ?
C5 C6 1.426(4) . ?
C5 C11 1.496(5) . ?
C6 N1 1.370(4) . ?
C6 C7 1.449(5) . ?
C7 C8 1.346(5) . ?
C8 C9 1.446(5) . ?
C9 N1 1.378(4) . ?
C9 C10 1.405(5) 2_577 ?
C10 C17 1.510(5) . ?
C11 C16 1.396(5) . ?
C11 C12 1.419(5) . ?
C12 C13 1.371(5) . ?
C13 C14 1.383(5) . ?
C14 C15 1.382(5) . ?
C14 Cl1 1.736(4) . ?
C15 C16 1.384(5) . ?
C17 C18 1.385(5) . ?
C17 C22 1.387(5) . ?
C20 C21 1.380(5) . ?
C20 Cl2 1.751(3) . ?
C21 C22 1.399(5) . ?
N1 Mg1 2.078(3) . ?
N2 Mg1 2.080(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
C20 C19 C18 120.1(3) . . ?
N3 C23 C24 114.4(3) . . ?
C25 C24 C23 113.8(3) . . ?
C27 C25 N4 107.9(3) . . ?
C27 C25 C24 130.0(3) . . ?
N4 C25 C24 122.1(3) . . ?
C23 N3 Mg1 116.9(2) . . ?
C26 N4 C25 105.9(3) . . ?
C26 N5 C27 106.5(3) . . ?
N5 C26 N4 111.9(3) . . ?
N5 C27 C25 107.8(3) . . ?
N2 C1 C10 125.3(3) . . ?
N2 C1 C2 109.0(3) . . ?
C10 C1 C2 125.7(3) . . ?
C3 C2 C1 107.2(3) . . ?
C2 C3 C4 107.2(3) . . ?
N2 C4 C5 125.6(3) . . ?
N2 C4 C3 109.1(3) . . ?
C5 C4 C3 125.3(3) . . ?
C4 C5 C6 126.0(3) . . ?
C4 C5 C11 117.6(3) . . ?
C6 C5 C11 116.3(3) . . ?
N1 C6 C5 125.5(3) . . ?
N1 C6 C7 109.6(3) . . ?
C5 C6 C7 124.9(3) . . ?
C8 C7 C6 106.5(3) . . ?
C7 C8 C9 108.3(3) . . ?
N1 C9 C10 124.4(3) . 2_577 ?
N1 C9 C8 108.4(3) . . ?
C10 C9 C8 127.2(3) 2_577 . ?
C1 C10 C9 128.0(3) . 2_577 ?
C1 C10 C17 116.4(3) . . ?
C9 C10 C17 115.6(3) 2_577 . ?
C16 C11 C12 117.6(3) . . ?
C16 C11 C5 119.8(3) . . ?
C12 C11 C5 122.5(3) . . ?
C13 C12 C11 120.3(3) . . ?
C12 C13 C14 120.9(3) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 Cl1 120.0(3) . . ?
C13 C14 Cl1 120.0(3) . . ?
C16 C15 C14 119.6(4) . . ?
C15 C16 C11 121.6(3) . . ?
C18 C17 C22 118.7(3) . . ?
C18 C17 C10 121.7(3) . . ?
C22 C17 C10 119.4(3) . . ?
C17 C18 C19 119.9(4) . . ?
C19 C20 C21 121.7(3) . . ?
C19 C20 Cl2 119.8(3) . . ?
C21 C20 Cl2 118.4(3) . . ?
C20 C21 C22 117.9(4) . . ?
C17 C22 C21 121.7(3) . . ?
C6 N1 C9 107.2(3) . . ?
C6 N1 Mg1 126.4(2) . . ?
C9 N1 Mg1 126.2(2) . . ?
C1 N2 C4 107.6(3) . . ?
C1 N2 Mg1 125.9(2) . . ?
C4 N2 Mg1 126.4(2) . . ?
N1 Mg1 N1 180.0 2_577 . ?
N1 Mg1 N2 90.17(11) 2_577 . ?
N1 Mg1 N2 89.83(11) . . ?
N1 Mg1 N2 89.83(11) 2_577 2_577 ?
N1 Mg1 N2 90.17(11) . 2_577 ?
N2 Mg1 N2 180.0 . 2_577 ?
N1 Mg1 N3 89.05(11) 2_577 2_577 ?
N1 Mg1 N3 90.95(11) . 2_577 ?
N2 Mg1 N3 90.19(11) . 2_577 ?
N2 Mg1 N3 89.81(11) 2_577 2_577 ?
N1 Mg1 N3 90.95(11) 2_577 . ?
N1 Mg1 N3 89.05(11) . . ?
N2 Mg1 N3 89.81(11) . . ?
N2 Mg1 N3 90.19(11) 2_577 . ?
N3 Mg1 N3 180.00(8) 2_577 . ?

_refine_diff_density_max         0.410
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.088
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.522 -0.022 709 223 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2232714'
loop_
_audit_author_name
_audit_author_address
'Jagannath Bhuyan'
;North Eastern Regional Institute of Science and Technology
India
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H32 Br4 Mg N7'
_chemical_formula_sum            'C49 H32 Br4 Mg N7'
_chemical_formula_weight         1062.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   10.951(5)
_cell_length_b                   13.513(5)
_cell_length_c                   19.734(5)
_cell_angle_alpha                71.346(5)
_cell_angle_beta                 83.878(5)
_cell_angle_gamma                81.022(5)
_cell_volume                     2727.9(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    57499
_cell_measurement_theta_min      0.020
_cell_measurement_theta_max      25.070

_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             2228
_exptl_transmission_factor_min   0.353
_exptl_transmission_factor_max   0.638
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.998
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57499
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.604
_diffrn_reflns_theta_max         25.071
_diffrn_reflns_theta_full        25.071
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9652
_reflns_number_gt                5619
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1880P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         9652
_refine_ls_number_parameters     558
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0894
_refine_ls_wR_factor_ref         0.2888
_refine_ls_wR_factor_gt          0.2647
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_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
C19 C 0.7955(5) 0.4384(5) 0.2661(3) 0.0417(14) Uani 1 1 d . . . . .
C47 C 0.3716(5) 0.5066(5) 0.4109(3) 0.0398(14) Uani 1 1 d . . . . .
C16 C 0.6493(6) 0.4165(5) 0.2056(4) 0.0462(16) Uani 1 1 d . . . . .
C39 C 0.9868(5) 0.4262(5) 0.3246(3) 0.0418(15) Uani 1 1 d . . . . .
C5 C 0.6197(5) 0.8086(5) 0.3206(3) 0.0426(15) Uani 1 1 d . . . . .
C4 C 0.7112(5) 0.7203(5) 0.3313(3) 0.0398(14) Uani 1 1 d . . . . .
C45 C 0.5622(6) 0.4367(5) 0.4153(4) 0.0501(16) Uani 1 1 d . . . . .
H45 H 0.645854 0.421716 0.403034 0.060 Uiso 1 1 calc R U . . .
C27 C 0.1724(6) 0.8146(6) 0.1660(4) 0.0496(16) Uani 1 1 d . . . . .
C14 C 0.4419(6) 0.5140(5) 0.1640(3) 0.0460(15) Uani 1 1 d . . . . .
C6 C 0.5128(6) 0.8257(5) 0.2820(3) 0.0425(15) Uani 1 1 d . . . . .
C21 C 0.6389(6) 0.8963(5) 0.3474(3) 0.0441(15) Uani 1 1 d . . . . .
C1 C 0.8184(5) 0.5714(5) 0.3241(3) 0.0426(15) Uani 1 1 d . . . . .
C9 C 0.3651(6) 0.8006(5) 0.2235(3) 0.0463(16) Uani 1 1 d . . . . .
C20 C 0.8598(5) 0.4807(5) 0.3052(4) 0.0447(15) Uani 1 1 d . . . . .
C3 C 0.8255(5) 0.7077(5) 0.3667(4) 0.0479(16) Uani 1 1 d . . . . .
H3 H 0.848699 0.753533 0.388077 0.057 Uiso 1 1 calc R U . . .
C11 C 0.3308(5) 0.6595(5) 0.1733(3) 0.0418(14) Uani 1 1 d . . . . .
C13 C 0.3329(6) 0.5304(6) 0.1250(4) 0.0523(17) Uani 1 1 d . . . . .
H13 H 0.312355 0.487958 0.100120 0.063 Uiso 1 1 calc R U . . .
C2 C 0.8903(6) 0.6172(5) 0.3623(4) 0.0497(17) Uani 1 1 d . . . . .
H2 H 0.967435 0.588445 0.380281 0.060 Uiso 1 1 calc R U . . .
C15 C 0.5390(6) 0.4295(5) 0.1702(3) 0.0442(15) Uani 1 1 d . . . . .
C12 C 0.2683(6) 0.6179(5) 0.1316(3) 0.0509(16) Uani 1 1 d . . . . .
H12 H 0.192747 0.647915 0.111809 0.061 Uiso 1 1 calc R U . . .
C46 C 0.3870(6) 0.4346(5) 0.4753(4) 0.0490(16) Uani 1 1 d . . . . .
H46 H 0.325992 0.417717 0.512168 0.059 Uiso 1 1 calc R U . . .
C33 C 0.5250(6) 0.3501(5) 0.1354(4) 0.0505(17) Uani 1 1 d . . . . .
C43 C 1.1270(7) 0.3015(6) 0.4068(4) 0.068(2) Uani 1 1 d . . . . .
H43 H 1.140435 0.253340 0.451929 0.082 Uiso 1 1 calc R U . . .
C28 C 0.1618(7) 0.9064(6) 0.1111(4) 0.062(2) Uani 1 1 d . . . . .
H28 H 0.233016 0.932754 0.086689 0.074 Uiso 1 1 calc R U . . .
C32 C 0.0645(6) 0.7759(7) 0.2000(4) 0.070(2) Uani 1 1 d . . . . .
H32 H 0.070679 0.711548 0.236135 0.084 Uiso 1 1 calc R U . . .
C44 C 1.0112(7) 0.3536(6) 0.3913(4) 0.068(2) Uani 1 1 d . . . . .
H44 H 0.946754 0.340002 0.426295 0.081 Uiso 1 1 calc R U . . .
C22 C 0.6622(7) 0.9909(6) 0.3028(4) 0.063(2) Uani 1 1 d . . . . .
H22 H 0.664874 1.001898 0.253654 0.076 Uiso 1 1 calc R U . . .
C26 C 0.6317(7) 0.8823(6) 0.4209(4) 0.0605(19) Uani 1 1 d . . . . .
H26 H 0.613048 0.818512 0.453157 0.073 Uiso 1 1 calc R U . . .
C23 C 0.6828(8) 1.0740(6) 0.3268(5) 0.068(2) Uani 1 1 d . . . . .
H23 H 0.700094 1.138280 0.294718 0.082 Uiso 1 1 calc R U . . .
C25 C 0.6517(7) 0.9616(6) 0.4461(4) 0.062(2) Uani 1 1 d . . . . .
H25 H 0.648615 0.950940 0.495191 0.074 Uiso 1 1 calc R U . . .
C31 C -0.0525(7) 0.8294(9) 0.1823(4) 0.092(3) Uani 1 1 d . . . . .
H31 H -0.123695 0.803647 0.207262 0.110 Uiso 1 1 calc R U . . .
C49 C 0.2111(6) 0.6568(6) 0.4220(4) 0.069(2) Uani 1 1 d . . . . .
H49A H 0.138206 0.701341 0.400200 0.083 Uiso 1 1 calc R U . . .
H49B H 0.187683 0.620362 0.471471 0.083 Uiso 1 1 calc R U . . .
C29 C 0.0447(8) 0.9627(7) 0.0905(5) 0.083(3) Uani 1 1 d . . . . .
H29 H 0.037739 1.026068 0.053485 0.099 Uiso 1 1 calc R U . . .
C36 C 0.4956(8) 0.2057(7) 0.0693(5) 0.072(2) Uani 1 1 d . . . . .
C30 C -0.0586(7) 0.9204(8) 0.1272(5) 0.077(3) Uani 1 1 d . . . . .
C38 C 0.4767(9) 0.2609(6) 0.1714(4) 0.082(3) Uani 1 1 d . . . . .
H38 H 0.454093 0.248329 0.219937 0.099 Uiso 1 1 calc R U . . .
C37 C 0.4591(11) 0.1873(7) 0.1398(6) 0.098(3) Uani 1 1 d . . . . .
H37 H 0.423595 0.127185 0.165780 0.118 Uiso 1 1 calc R U . . .
C34 C 0.5552(10) 0.3639(8) 0.0650(5) 0.102(4) Uani 1 1 d . . . . .
H34 H 0.589690 0.424140 0.038048 0.122 Uiso 1 1 calc R U . . .
C35 C 0.5373(10) 0.2933(9) 0.0317(5) 0.111(4) Uani 1 1 d . . . . .
H35 H 0.554697 0.307719 -0.017393 0.133 Uiso 1 1 calc R U . . .
C42 C 1.2228(6) 0.3199(5) 0.3565(4) 0.0501(17) Uani 1 1 d . . . . .
C17 C 0.7530(6) 0.3341(5) 0.2053(4) 0.0515(17) Uani 1 1 d . . . . .
H17 H 0.756667 0.281055 0.184259 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2960(6) 0.7564(5) 0.1878(3) 0.0450(15) Uani 1 1 d . . . . .
C7 C 0.4221(6) 0.9143(5) 0.2716(4) 0.0518(17) Uani 1 1 d . . . . .
H7 H 0.425037 0.972859 0.286162 0.062 Uiso 1 1 calc R U . . .
C18 C 0.8410(6) 0.3497(5) 0.2407(4) 0.0566(18) Uani 1 1 d . . . . .
H18 H 0.918690 0.310209 0.247966 0.068 Uiso 1 1 calc R U . . .
C40 C 1.0845(6) 0.4458(6) 0.2756(4) 0.0597(19) Uani 1 1 d . . . . .
H40 H 1.072475 0.496524 0.231261 0.072 Uiso 1 1 calc R U . . .
C24 C 0.6763(6) 1.0566(6) 0.3989(4) 0.0553(18) Uani 1 1 d . . . . .
C8 C 0.3285(6) 0.8996(5) 0.2361(4) 0.0538(17) Uani 1 1 d . . . . .
H8 H 0.255949 0.945031 0.223012 0.065 Uiso 1 1 calc R U . . .
C48 C 0.2564(6) 0.5759(6) 0.3823(4) 0.0554(18) Uani 1 1 d . . . . .
H48A H 0.191689 0.532392 0.386425 0.066 Uiso 1 1 calc R U . . .
H48B H 0.272038 0.612652 0.331903 0.066 Uiso 1 1 calc R U . . .
C41 C 1.2039(6) 0.3901(7) 0.2910(4) 0.067(2) Uani 1 1 d . . . . .
H41 H 1.269054 0.401759 0.256301 0.080 Uiso 1 1 calc R U . . .
N1 N 0.7098(4) 0.6353(4) 0.3067(3) 0.0398(12) Uani 1 1 d . . . . .
N2 N 0.4771(4) 0.7564(4) 0.2527(3) 0.0409(12) Uani 1 1 d . . . . .
N3 N 0.4406(5) 0.5927(4) 0.1938(3) 0.0428(12) Uani 1 1 d . . . . .
N4 N 0.6775(4) 0.4789(4) 0.2419(3) 0.0437(12) Uani 1 1 d . . . . .
N5 N 0.4819(4) 0.5107(4) 0.3701(3) 0.0418(12) Uani 1 1 d . . . . .
N6 N 0.5091(5) 0.3899(4) 0.4772(3) 0.0471(13) Uani 1 1 d . . . . .
N7 N 0.3073(7) 0.7230(5) 0.4198(4) 0.0662(18) Uani 1 1 d . . . . .
Br1 Br 0.70446(10) 1.16560(7) 0.43308(6) 0.0943(4) Uani 1 1 d . . . . .
Br2 Br -0.21975(10) 0.99030(15) 0.10003(6) 0.1525(7) Uani 1 1 d . . . . .
Br3 Br 0.46364(12) 0.10658(10) 0.02451(8) 0.1258(5) Uani 1 1 d . . . . .
Br4 Br 1.38341(6) 0.24629(7) 0.37587(4) 0.0655(3) Uani 1 1 d . . . . .
Mg1 Mg 0.55756(17) 0.59942(15) 0.26794(11) 0.0382(5) Uani 1 1 d . . . . .
H7A H 0.325(6) 0.746(5) 0.378(3) 0.035(19) Uiso 1 1 d . . . . .
H7B H 0.255(7) 0.782(6) 0.441(4) 0.08(2) Uiso 1 1 d . . . . .


_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
C19 C20 1.394(8) . ?
C19 N4 1.393(7) . ?
C19 C18 1.442(8) . ?
C47 C46 1.339(9) . ?
C47 N5 1.376(7) . ?
C47 C48 1.494(8) . ?
C16 N4 1.355(8) . ?
C16 C15 1.418(9) . ?
C16 C17 1.462(9) . ?
C39 C40 1.362(9) . ?
C39 C44 1.390(9) . ?
C39 C20 1.496(8) . ?
C5 C4 1.408(8) . ?
C5 C6 1.413(9) . ?
C5 C21 1.493(8) . ?
C4 N1 1.385(7) . ?
C4 C3 1.458(8) . ?
C45 N6 1.304(8) . ?
C45 N5 1.376(7) . ?
C27 C28 1.359(10) . ?
C27 C32 1.384(10) . ?
C27 C10 1.488(8) . ?
C14 N3 1.368(8) . ?
C14 C15 1.418(9) . ?
C14 C13 1.439(9) . ?
C6 N2 1.368(7) . ?
C6 C7 1.407(8) . ?
C21 C22 1.345(9) . ?
C21 C26 1.398(9) . ?
C1 N1 1.362(7) . ?
C1 C20 1.389(8) . ?
C1 C2 1.465(8) . ?
C9 N2 1.377(8) . ?
C9 C10 1.395(9) . ?
C9 C8 1.428(9) . ?
C3 C2 1.338(9) . ?
C11 N3 1.398(7) . ?
C11 C10 1.416(9) . ?
C11 C12 1.412(8) . ?
C13 C12 1.317(9) . ?
C15 C33 1.480(8) . ?
C46 N6 1.378(8) . ?
C33 C38 1.345(10) . ?
C33 C34 1.352(10) . ?
C43 C42 1.360(9) . ?
C43 C44 1.365(9) . ?
C28 C29 1.413(10) . ?
C32 C31 1.390(10) . ?
C22 C23 1.407(9) . ?
C26 C25 1.372(9) . ?
C23 C24 1.362(10) . ?
C25 C24 1.370(10) . ?
C31 C30 1.355(13) . ?
C49 N7 1.474(10) . ?
C49 C48 1.533(10) . ?
C29 C30 1.375(12) . ?
C36 C35 1.301(12) . ?
C36 C37 1.360(13) . ?
C36 Br3 1.916(7) . ?
C30 Br2 1.911(7) . ?
C38 C37 1.377(11) . ?
C34 C35 1.366(11) . ?
C42 C41 1.350(10) . ?
C42 Br4 1.893(7) . ?
C17 C18 1.329(9) . ?
C7 C8 1.372(9) . ?
C40 C41 1.415(9) . ?
C24 Br1 1.881(7) . ?
N1 Mg1 2.089(5) . ?
N2 Mg1 2.105(5) . ?
N3 Mg1 2.076(5) . ?
N4 Mg1 2.089(5) . ?
N5 Mg1 2.144(5) . ?

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
C20 C19 N4 125.0(5) . . ?
C20 C19 C18 126.4(6) . . ?
N4 C19 C18 108.5(5) . . ?
C46 C47 N5 110.1(5) . . ?
C46 C47 C48 128.6(6) . . ?
N5 C47 C48 121.3(5) . . ?
N4 C16 C15 126.4(6) . . ?
N4 C16 C17 109.7(5) . . ?
C15 C16 C17 123.9(6) . . ?
C40 C39 C44 117.1(6) . . ?
C40 C39 C20 119.9(6) . . ?
C44 C39 C20 123.0(6) . . ?
C4 C5 C6 125.6(6) . . ?
C4 C5 C21 118.6(5) . . ?
C6 C5 C21 115.7(5) . . ?
N1 C4 C5 125.4(5) . . ?
N1 C4 C3 109.8(5) . . ?
C5 C4 C3 124.7(6) . . ?
N6 C45 N5 113.1(6) . . ?
C28 C27 C32 117.9(6) . . ?
C28 C27 C10 121.0(6) . . ?
C32 C27 C10 121.1(6) . . ?
N3 C14 C15 124.1(6) . . ?
N3 C14 C13 110.6(6) . . ?
C15 C14 C13 125.3(6) . . ?
N2 C6 C7 109.2(5) . . ?
N2 C6 C5 125.7(6) . . ?
C7 C6 C5 125.0(6) . . ?
C22 C21 C26 117.6(6) . . ?
C22 C21 C5 122.1(6) . . ?
C26 C21 C5 120.3(6) . . ?
N1 C1 C20 126.3(6) . . ?
N1 C1 C2 109.0(5) . . ?
C20 C1 C2 124.6(5) . . ?
N2 C9 C10 126.2(6) . . ?
N2 C9 C8 109.2(6) . . ?
C10 C9 C8 124.6(6) . . ?
C1 C20 C19 125.5(5) . . ?
C1 C20 C39 117.9(5) . . ?
C19 C20 C39 116.5(5) . . ?
C2 C3 C4 106.4(6) . . ?
N3 C11 C10 124.3(5) . . ?
N3 C11 C12 108.6(5) . . ?
C10 C11 C12 126.9(6) . . ?
C12 C13 C14 105.9(6) . . ?
C3 C2 C1 108.1(5) . . ?
C14 C15 C16 125.2(6) . . ?
C14 C15 C33 117.1(6) . . ?
C16 C15 C33 117.7(6) . . ?
C13 C12 C11 109.9(6) . . ?
C47 C46 N6 107.8(6) . . ?
C38 C33 C34 115.5(7) . . ?
C38 C33 C15 121.9(6) . . ?
C34 C33 C15 122.6(6) . . ?
C42 C43 C44 120.1(7) . . ?
C27 C28 C29 121.3(7) . . ?
C31 C32 C27 122.7(8) . . ?
C43 C44 C39 121.9(6) . . ?
C21 C22 C23 123.1(7) . . ?
C25 C26 C21 120.7(7) . . ?
C24 C23 C22 117.3(7) . . ?
C26 C25 C24 120.0(7) . . ?
C30 C31 C32 117.3(8) . . ?
N7 C49 C48 111.6(6) . . ?
C30 C29 C28 117.7(8) . . ?
C35 C36 C37 121.1(8) . . ?
C35 C36 Br3 120.9(7) . . ?
C37 C36 Br3 117.4(7) . . ?
C31 C30 C29 123.0(7) . . ?
C31 C30 Br2 117.2(7) . . ?
C29 C30 Br2 119.8(7) . . ?
C33 C38 C37 123.0(8) . . ?
C36 C37 C38 117.7(8) . . ?
C33 C34 C35 123.0(8) . . ?
C36 C35 C34 119.4(8) . . ?
C41 C42 C43 120.2(6) . . ?
C41 C42 Br4 118.8(5) . . ?
C43 C42 Br4 121.0(5) . . ?
C18 C17 C16 106.7(6) . . ?
C9 C10 C11 125.9(6) . . ?
C9 C10 C27 116.7(6) . . ?
C11 C10 C27 117.3(5) . . ?
C8 C7 C6 108.3(6) . . ?
C17 C18 C19 108.4(6) . . ?
C39 C40 C41 121.0(7) . . ?
C23 C24 C25 121.3(6) . . ?
C23 C24 Br1 118.5(6) . . ?
C25 C24 Br1 120.2(6) . . ?
C7 C8 C9 106.1(6) . . ?
C47 C48 C49 112.7(5) . . ?
C42 C41 C40 119.6(7) . . ?
C1 N1 C4 106.7(5) . . ?
C1 N1 Mg1 126.5(4) . . ?
C4 N1 Mg1 125.9(4) . . ?
C6 N2 C9 107.2(5) . . ?
C6 N2 Mg1 126.3(4) . . ?
C9 N2 Mg1 125.4(4) . . ?
C14 N3 C11 104.9(5) . . ?
C14 N3 Mg1 127.9(4) . . ?
C11 N3 Mg1 126.4(4) . . ?
C16 N4 C19 106.6(5) . . ?
C16 N4 Mg1 126.2(4) . . ?
C19 N4 Mg1 126.7(4) . . ?
C47 N5 C45 102.8(5) . . ?
C47 N5 Mg1 139.7(4) . . ?
C45 N5 Mg1 117.4(4) . . ?
C45 N6 C46 106.1(5) . . ?
N3 Mg1 N1 158.5(2) . . ?
N3 Mg1 N4 87.8(2) . . ?
N1 Mg1 N4 87.1(2) . . ?
N3 Mg1 N2 87.9(2) . . ?
N1 Mg1 N2 87.9(2) . . ?
N4 Mg1 N2 155.0(2) . . ?
N3 Mg1 N5 105.2(2) . . ?
N1 Mg1 N5 96.2(2) . . ?
N4 Mg1 N5 99.4(2) . . ?
N2 Mg1 N5 105.5(2) . . ?

_refine_diff_density_max         3.108
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.141
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.522 -0.022 709 223 ' '
_platon_squeeze_details          
;
;

