# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_exp_8868
_database_code_depnum_ccdc_archive 'CCDC 2388855'
loop_
_audit_author_name
_audit_author_address
'Abdul K. Choudhury'
;Department of Chemistry, North Eastern Regional Institute of Science and Technology, Nirjuli
India
;
_audit_update_record             
;
2024-10-04 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_audit_creation_date             2024-03-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H32 Cl4 Mg N4 O2, C H2 Cl2'
_chemical_formula_sum            'C50 H34 Cl6 Mg N4 O2'
_chemical_formula_weight         959.82
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.0396(12)
_cell_length_b                   17.9001(12)
_cell_length_c                   16.5444(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.004(8)
_cell_angle_gamma                90
_cell_volume                     4517.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5364
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      0.877
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.00
_exptl_transmission_factor_min   0.00
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28481
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.276
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5364
_reflns_number_total             7951
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.772
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0927
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1317P)²+10.3215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2453
_refine_ls_wR_factor_ref         0.2861
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C50(H50a,H50b)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C8(H8), C2(H2a), C34(H34), C18(H18), C38(H38), C3(H3),
 C17(H17), C7(H7), C32(H32), C37(H37), C47(H47), C31(H31), C26(H26), C35(H35),
 C28(H28), C29(H29), C25(H25), C22(H22), C40(H40), C23(H23), C44(H44), C41(H41),
  C43(H43)
2.c Idealised Me refined as rotating group:
 C45(H45a,H45b,H45c), C49(H49a,H49b,H49c)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl2 Cl 1.06310(9) 0.13499(9) 0.99564(10) 0.0681(5) Uani 1 1 d . . . . .
Mg1 Mg 0.46614(10) 0.14173(9) 0.65947(9) 0.0430(4) Uani 1 1 d . . . . .
Cl3 Cl 0.29051(13) 0.14124(12) 1.15720(11) 0.0868(6) Uani 1 1 d . . . . .
Cl4 Cl -0.13367(11) 0.10705(13) 0.33748(12) 0.0946(7) Uani 1 1 d . . . . .
Cl1 Cl 0.64936(14) 0.12685(14) 0.16863(11) 0.0976(7) Uani 1 1 d . . . . .
Cl6 Cl 1.0028(2) 0.1317(2) 0.7522(2) 0.1682(15) Uani 1 1 d . . . . .
O1 O 0.4555(2) 0.2571(2) 0.6509(2) 0.0541(9) Uani 1 1 d . . . . .
N1 N 0.4037(2) 0.1138(2) 0.5330(2) 0.0375(9) Uani 1 1 d . . . . .
N3 N 0.5289(2) 0.1230(2) 0.7885(2) 0.0391(9) Uani 1 1 d . . . . .
Cl5 Cl 0.9403(3) 0.1604(3) 0.5788(2) 0.1991(19) Uani 1 1 d . . . . .
N4 N 0.3476(2) 0.1231(2) 0.6839(2) 0.0413(9) Uani 1 1 d . . . . .
N2 N 0.5852(2) 0.1174(2) 0.6378(2) 0.0398(9) Uani 1 1 d . . . . .
O2 O 0.3205(3) 0.3408(2) 0.5929(3) 0.0681(11) Uani 1 1 d . . . . .
H2 H 0.347547 0.301313 0.603803 0.102 Uiso 1 1 calc R U . . .
C11 C 0.6181(3) 0.1228(2) 0.8275(3) 0.0375(10) Uani 1 1 d . . . . .
C14 C 0.4902(3) 0.1258(2) 0.8514(3) 0.0397(10) Uani 1 1 d . . . . .
C20 C 0.2502(3) 0.1121(2) 0.5363(3) 0.0413(11) Uani 1 1 d . . . . .
C15 C 0.3997(3) 0.1261(3) 0.8405(3) 0.0407(11) Uani 1 1 d . . . . .
C5 C 0.5326(3) 0.1112(2) 0.4805(3) 0.0413(11) Uani 1 1 d . . . . .
C16 C 0.3337(3) 0.1235(3) 0.7613(3) 0.0417(11) Uani 1 1 d . . . . .
C33 C 0.3706(3) 0.1284(3) 0.9184(3) 0.0411(11) Uani 1 1 d . . . . .
C12 C 0.6356(3) 0.1275(3) 0.9184(3) 0.0452(12) Uani 1 1 d . . . . .
H12 H 0.690592 0.129151 0.959088 0.054 Uiso 1 1 calc R U . . .
C10 C 0.6821(3) 0.1186(2) 0.7862(3) 0.0408(11) Uani 1 1 d . . . . .
C1 C 0.3146(3) 0.1095(2) 0.4943(3) 0.0410(11) Uani 1 1 d . . . . .
C6 C 0.5988(3) 0.1126(3) 0.5600(3) 0.0413(11) Uani 1 1 d . . . . .
C21 C 0.5618(3) 0.1140(3) 0.4034(3) 0.0439(11) Uani 1 1 d . . . . .
C13 C 0.5583(3) 0.1289(3) 0.9335(3) 0.0432(11) Uani 1 1 d . . . . .
H13 H 0.549675 0.131369 0.986462 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6669(3) 0.1144(3) 0.6979(3) 0.0426(11) Uani 1 1 d . . . . .
C19 C 0.2661(3) 0.1170(3) 0.6242(3) 0.0434(11) Uani 1 1 d . . . . .
C4 C 0.4417(3) 0.1094(2) 0.4696(3) 0.0409(11) Uani 1 1 d . . . . .
C39 C 0.1558(3) 0.1097(3) 0.4826(3) 0.0447(11) Uani 1 1 d . . . . .
C27 C 0.7772(3) 0.1218(3) 0.8406(3) 0.0395(10) Uani 1 1 d . . . . .
C8 C 0.7331(3) 0.1072(3) 0.6560(3) 0.0521(13) Uani 1 1 d . . . . .
H8 H 0.793225 0.103897 0.682466 0.063 Uiso 1 1 calc R U . . .
C2 C 0.2972(3) 0.1030(3) 0.4039(3) 0.0481(12) Uani 1 1 d . . . . .
H2A H 0.242230 0.099188 0.363467 0.058 Uiso 1 1 calc R U . . .
C46 C 0.5002(3) 0.3150(3) 0.6765(3) 0.0501(12) Uani 1 1 d . . . . .
C34 C 0.3248(3) 0.1900(3) 0.9348(3) 0.0502(12) Uani 1 1 d . . . . .
H34 H 0.311546 0.229579 0.896550 0.060 Uiso 1 1 calc R U . . .
C30 C 0.9519(3) 0.1296(3) 0.9377(3) 0.0458(12) Uani 1 1 d . . . . .
C18 C 0.1998(3) 0.1134(3) 0.6661(3) 0.0529(13) Uani 1 1 d . . . . .
H18 H 0.139740 0.109244 0.639716 0.063 Uiso 1 1 calc R U . . .
C38 C 0.3895(4) 0.0704(3) 0.9770(3) 0.0500(12) Uani 1 1 d . . . . .
H38 H 0.419584 0.028709 0.967268 0.060 Uiso 1 1 calc R U . . .
C3 C 0.3738(4) 0.1034(3) 0.3884(3) 0.0490(12) Uani 1 1 d . . . . .
H3 H 0.382181 0.100409 0.335314 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2405(3) 0.1172(3) 0.7507(3) 0.0505(12) Uani 1 1 d . . . . .
H17 H 0.214284 0.115949 0.793590 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6918(3) 0.1062(3) 0.5712(3) 0.0536(13) Uani 1 1 d . . . . .
H7 H 0.717989 0.102242 0.528492 0.064 Uiso 1 1 calc R U . . .
C32 C 0.8270(3) 0.0580(3) 0.8629(3) 0.0523(13) Uani 1 1 d . . . . .
H32 H 0.801633 0.011735 0.845188 0.063 Uiso 1 1 calc R U . . .
C36 C 0.3199(4) 0.1351(3) 1.0641(3) 0.0533(13) Uani 1 1 d . . . . .
C37 C 0.3642(4) 0.0738(3) 1.0498(3) 0.0571(14) Uani 1 1 d . . . . .
H37 H 0.377326 0.034585 1.088594 0.068 Uiso 1 1 calc R U . . .
C47 C 0.4615(4) 0.3864(3) 0.6627(3) 0.0549(14) Uani 1 1 d . . . . .
H47 H 0.496792 0.427955 0.682175 0.066 Uiso 1 1 calc R U . . .
C31 C 0.9142(3) 0.0618(3) 0.9113(4) 0.0574(14) Uani 1 1 d . . . . .
H31 H 0.947166 0.018335 0.925871 0.069 Uiso 1 1 calc R U . . .
C26 C 0.6042(4) 0.1767(3) 0.3859(3) 0.0568(14) Uani 1 1 d . . . . .
H26 H 0.614164 0.217153 0.422974 0.068 Uiso 1 1 calc R U . . .
C35 C 0.2989(4) 0.1927(3) 1.0069(3) 0.0593(14) Uani 1 1 d . . . . .
H35 H 0.267327 0.233522 1.016561 0.071 Uiso 1 1 calc R U . . .
C24 C 0.6159(4) 0.1215(4) 0.2589(3) 0.0597(15) Uani 1 1 d . . . . .
C48 C 0.3746(4) 0.3970(3) 0.6221(3) 0.0552(13) Uani 1 1 d . . . . .
C28 C 0.8161(3) 0.1891(3) 0.8694(4) 0.0586(14) Uani 1 1 d . . . . .
H28 H 0.783149 0.232678 0.855512 0.070 Uiso 1 1 calc R U . . .
C42 C -0.0220(3) 0.1080(4) 0.3908(3) 0.0587(15) Uani 1 1 d . . . . .
C29 C 0.9036(4) 0.1936(3) 0.9190(4) 0.0593(15) Uani 1 1 d . . . . .
H29 H 0.928739 0.239546 0.939005 0.071 Uiso 1 1 calc R U . . .
C25 C 0.6318(4) 0.1804(4) 0.3149(4) 0.0655(16) Uani 1 1 d . . . . .
H25 H 0.661131 0.222528 0.304951 0.079 Uiso 1 1 calc R U . . .
C22 C 0.5450(4) 0.0560(3) 0.3447(4) 0.0656(16) Uani 1 1 d . . . . .
H22 H 0.515110 0.013919 0.353779 0.079 Uiso 1 1 calc R U . . .
C45 C 0.5960(4) 0.3078(4) 0.7214(4) 0.0715(17) Uani 1 1 d . . . . .
H45A H 0.604839 0.280228 0.773146 0.107 Uiso 1 1 calc R U . . .
H45B H 0.621364 0.356661 0.734419 0.107 Uiso 1 1 calc R U . . .
H45C H 0.623540 0.281990 0.685596 0.107 Uiso 1 1 calc R U . . .
C40 C 0.1096(4) 0.1743(3) 0.4607(5) 0.077(2) Uani 1 1 d . . . . .
H40 H 0.137760 0.219871 0.476919 0.093 Uiso 1 1 calc R U . . .
C23 C 0.5718(5) 0.0596(3) 0.2736(4) 0.0709(18) Uani 1 1 d . . . . .
H23 H 0.560149 0.020024 0.235321 0.085 Uiso 1 1 calc R U . . .
C44 C 0.1123(4) 0.0448(4) 0.4552(5) 0.090(2) Uani 1 1 d . . . . .
H44 H 0.142610 -0.000134 0.467687 0.108 Uiso 1 1 calc R U . . .
C49 C 0.3320(5) 0.4714(4) 0.6083(5) 0.089(2) Uani 1 1 d . . . . .
H49A H 0.296412 0.475959 0.550020 0.133 Uiso 1 1 calc R U . . .
H49B H 0.376093 0.509651 0.621355 0.133 Uiso 1 1 calc R U . . .
H49C H 0.295802 0.476819 0.644586 0.133 Uiso 1 1 calc R U . . .
C41 C 0.0201(4) 0.1734(4) 0.4142(5) 0.089(2) Uani 1 1 d . . . . .
H41 H -0.010234 0.218103 0.399474 0.107 Uiso 1 1 calc R U . . .
C43 C 0.0235(4) 0.0438(4) 0.4089(6) 0.102(3) Uani 1 1 d . . . . .
H43 H -0.004382 -0.001428 0.390453 0.122 Uiso 1 1 calc R U . . .
C50 C 0.9743(8) 0.2118(7) 0.6618(10) 0.252(11) Uani 1 1 d . . . . .
H50A H 0.928941 0.245301 0.667585 0.303 Uiso 1 1 calc R U . . .
H50B H 1.025757 0.240382 0.662227 0.303 Uiso 1 1 calc R 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
Cl2 C30 1.748(5) . ?
Mg1 O1 2.073(4) . ?
Mg1 N1 2.082(4) . ?
Mg1 N3 2.087(4) . ?
Mg1 N4 2.089(4) . ?
Mg1 N2 2.094(4) . ?
Cl3 C36 1.747(5) . ?
Cl4 C42 1.735(5) . ?
Cl1 C24 1.738(6) . ?
Cl6 C50 2.019(17) . ?
O1 C46 1.256(6) . ?
N1 C1 1.375(6) . ?
N1 C4 1.370(6) . ?
N3 C11 1.375(6) . ?
N3 C14 1.368(6) . ?
Cl5 C50 1.603(11) . ?
N4 C16 1.367(6) . ?
N4 C19 1.377(6) . ?
N2 C6 1.373(6) . ?
N2 C9 1.380(6) . ?
O2 H2 0.8200 . ?
O2 C48 1.318(7) . ?
C11 C12 1.445(6) . ?
C11 C10 1.401(7) . ?
C14 C15 1.407(7) . ?
C14 C13 1.457(6) . ?
C20 C1 1.413(7) . ?
C20 C19 1.400(7) . ?
C20 C39 1.500(6) . ?
C15 C16 1.408(6) . ?
C15 C33 1.500(7) . ?
C5 C6 1.412(6) . ?
C5 C21 1.490(7) . ?
C5 C4 1.414(7) . ?
C16 C17 1.454(7) . ?
C33 C34 1.397(7) . ?
C33 C38 1.388(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.338(7) . ?
C10 C9 1.407(7) . ?
C10 C27 1.514(6) . ?
C1 C2 1.440(6) . ?
C6 C7 1.450(7) . ?
C21 C26 1.387(7) . ?
C21 C22 1.390(7) . ?
C13 H13 0.9300 . ?
C9 C8 1.441(7) . ?
C19 C18 1.440(7) . ?
C4 C3 1.448(6) . ?
C39 C40 1.361(8) . ?
C39 C44 1.359(8) . ?
C27 C32 1.377(7) . ?
C27 C28 1.372(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.354(7) . ?
C2 H2A 0.9300 . ?
C2 C3 1.330(7) . ?
C46 C47 1.408(7) . ?
C46 C45 1.492(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(7) . ?
C30 C31 1.365(7) . ?
C30 C29 1.364(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.351(7) . ?
C38 H38 0.9300 . ?
C38 C37 1.385(7) . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C7 H7 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.382(7) . ?
C36 C37 1.369(8) . ?
C36 C35 1.370(8) . ?
C37 H37 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.361(8) . ?
C31 H31 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.381(8) . ?
C35 H35 0.9300 . ?
C24 C25 1.374(8) . ?
C24 C23 1.377(9) . ?
C48 C49 1.483(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.393(7) . ?
C42 C41 1.347(9) . ?
C42 C43 1.344(9) . ?
C29 H29 0.9300 . ?
C25 H25 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.372(8) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C41 1.403(8) . ?
C23 H23 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.393(8) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C41 H41 0.9300 . ?
C43 H43 0.9300 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?

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
O1 Mg1 N1 99.61(15) . . ?
O1 Mg1 N3 103.51(15) . . ?
O1 Mg1 N4 96.44(16) . . ?
O1 Mg1 N2 104.79(16) . . ?
N1 Mg1 N3 156.82(17) . . ?
N1 Mg1 N4 88.37(16) . . ?
N1 Mg1 N2 87.68(15) . . ?
N3 Mg1 N4 87.51(16) . . ?
N3 Mg1 N2 87.96(16) . . ?
N4 Mg1 N2 158.77(17) . . ?
C46 O1 Mg1 140.6(3) . . ?
C1 N1 Mg1 126.1(3) . . ?
C4 N1 Mg1 126.4(3) . . ?
C4 N1 C1 106.5(4) . . ?
C11 N3 Mg1 125.7(3) . . ?
C14 N3 Mg1 125.7(3) . . ?
C14 N3 C11 107.1(3) . . ?
C16 N4 Mg1 127.0(3) . . ?
C16 N4 C19 106.2(4) . . ?
C19 N4 Mg1 126.4(3) . . ?
C6 N2 Mg1 126.2(3) . . ?
C6 N2 C9 106.3(4) . . ?
C9 N2 Mg1 126.8(3) . . ?
C48 O2 H2 109.5 . . ?
N3 C11 C12 109.2(4) . . ?
N3 C11 C10 125.8(4) . . ?
C10 C11 C12 125.1(4) . . ?
N3 C14 C15 126.6(4) . . ?
N3 C14 C13 108.9(4) . . ?
C15 C14 C13 124.5(5) . . ?
C1 C20 C39 117.7(4) . . ?
C19 C20 C1 125.9(4) . . ?
C19 C20 C39 116.4(4) . . ?
C14 C15 C16 124.6(4) . . ?
C14 C15 C33 118.2(4) . . ?
C16 C15 C33 117.2(4) . . ?
C6 C5 C21 116.9(4) . . ?
C6 C5 C4 124.7(4) . . ?
C4 C5 C21 118.4(4) . . ?
N4 C16 C15 125.4(4) . . ?
N4 C16 C17 110.2(4) . . ?
C15 C16 C17 124.3(4) . . ?
C34 C33 C15 120.6(4) . . ?
C38 C33 C15 121.4(4) . . ?
C38 C33 C34 118.0(5) . . ?
C11 C12 H12 126.2 . . ?
C13 C12 C11 107.5(4) . . ?
C13 C12 H12 126.2 . . ?
C11 C10 C9 126.3(4) . . ?
C11 C10 C27 117.7(4) . . ?
C9 C10 C27 116.0(4) . . ?
N1 C1 C20 125.6(4) . . ?
N1 C1 C2 109.2(4) . . ?
C20 C1 C2 125.3(4) . . ?
N2 C6 C5 125.6(4) . . ?
N2 C6 C7 109.9(4) . . ?
C5 C6 C7 124.4(4) . . ?
C26 C21 C5 120.6(4) . . ?
C26 C21 C22 117.4(5) . . ?
C22 C21 C5 121.9(5) . . ?
C14 C13 H13 126.4 . . ?
C12 C13 C14 107.3(4) . . ?
C12 C13 H13 126.4 . . ?
N2 C9 C10 124.5(4) . . ?
N2 C9 C8 109.5(4) . . ?
C10 C9 C8 125.9(4) . . ?
N4 C19 C20 125.3(5) . . ?
N4 C19 C18 109.7(4) . . ?
C20 C19 C18 124.9(4) . . ?
N1 C4 C5 125.9(4) . . ?
N1 C4 C3 109.3(4) . . ?
C5 C4 C3 124.8(5) . . ?
C40 C39 C20 120.0(5) . . ?
C44 C39 C20 122.8(5) . . ?
C44 C39 C40 117.2(5) . . ?
C32 C27 C10 121.5(4) . . ?
C28 C27 C10 120.4(4) . . ?
C28 C27 C32 118.1(4) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 C9 107.6(5) . . ?
C7 C8 H8 126.2 . . ?
C1 C2 H2A 126.1 . . ?
C3 C2 C1 107.8(4) . . ?
C3 C2 H2A 126.1 . . ?
O1 C46 C47 121.2(5) . . ?
O1 C46 C45 119.3(5) . . ?
C47 C46 C45 119.5(5) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(5) . . ?
C35 C34 H34 119.6 . . ?
C31 C30 Cl2 120.0(4) . . ?
C29 C30 Cl2 119.3(4) . . ?
C29 C30 C31 120.7(5) . . ?
C19 C18 H18 126.1 . . ?
C17 C18 C19 107.7(4) . . ?
C17 C18 H18 126.1 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.0(5) . . ?
C37 C38 H38 119.5 . . ?
C4 C3 H3 126.4 . . ?
C2 C3 C4 107.2(4) . . ?
C2 C3 H3 126.4 . . ?
C16 C17 H17 126.9 . . ?
C18 C17 C16 106.2(5) . . ?
C18 C17 H17 126.9 . . ?
C6 C7 H7 126.7 . . ?
C8 C7 C6 106.6(5) . . ?
C8 C7 H7 126.7 . . ?
C27 C32 H32 119.5 . . ?
C27 C32 C31 120.9(5) . . ?
C31 C32 H32 119.5 . . ?
C37 C36 Cl3 120.0(4) . . ?
C37 C36 C35 120.9(5) . . ?
C35 C36 Cl3 119.1(5) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.5(5) . . ?
C36 C37 H37 120.2 . . ?
C46 C47 H47 118.7 . . ?
C48 C47 C46 122.6(5) . . ?
C48 C47 H47 118.7 . . ?
C30 C31 C32 119.8(5) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.5(5) . . ?
C25 C26 H26 119.2 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.7(5) . . ?
C36 C35 H35 120.2 . . ?
C25 C24 Cl1 119.7(5) . . ?
C25 C24 C23 119.8(5) . . ?
C23 C24 Cl1 120.6(5) . . ?
O2 C48 C47 122.2(5) . . ?
O2 C48 C49 114.1(5) . . ?
C47 C48 C49 123.7(6) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(5) . . ?
C29 C28 H28 119.2 . . ?
C41 C42 Cl4 120.1(5) . . ?
C43 C42 Cl4 120.6(5) . . ?
C43 C42 C41 119.2(5) . . ?
C30 C29 C28 118.8(5) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.7(6) . . ?
C24 C25 H25 120.1 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(6) . . ?
C23 C22 H22 119.4 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.0(6) . . ?
C41 C40 H40 119.5 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 H23 119.9 . . ?
C39 C44 H44 119.1 . . ?
C39 C44 C43 121.8(6) . . ?
C43 C44 H44 119.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C42 C41 C40 120.4(6) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C42 C43 C44 120.3(6) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
Cl6 C50 H50A 111.9 . . ?
Cl6 C50 H50B 111.9 . . ?
Cl5 C50 Cl6 99.6(7) . . ?
Cl5 C50 H50A 111.9 . . ?
Cl5 C50 H50B 111.9 . . ?
H50A C50 H50B 109.6 . . ?

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
Cl2 C30 C31 C32 -177.7(4) . . . . ?
Cl2 C30 C29 C28 177.0(5) . . . . ?
Mg1 O1 C46 C47 -172.0(4) . . . . ?
Mg1 O1 C46 C45 8.7(8) . . . . ?
Mg1 N1 C1 C20 -10.3(6) . . . . ?
Mg1 N1 C1 C2 168.9(3) . . . . ?
Mg1 N1 C4 C5 10.9(6) . . . . ?
Mg1 N1 C4 C3 -168.5(3) . . . . ?
Mg1 N3 C11 C12 165.1(3) . . . . ?
Mg1 N3 C11 C10 -15.0(6) . . . . ?
Mg1 N3 C14 C15 14.3(6) . . . . ?
Mg1 N3 C14 C13 -165.4(3) . . . . ?
Mg1 N4 C16 C15 -9.8(7) . . . . ?
Mg1 N4 C16 C17 173.1(3) . . . . ?
Mg1 N4 C19 C20 9.3(7) . . . . ?
Mg1 N4 C19 C18 -173.0(3) . . . . ?
Mg1 N2 C6 C5 -10.9(6) . . . . ?
Mg1 N2 C6 C7 171.3(3) . . . . ?
Mg1 N2 C9 C10 8.0(7) . . . . ?
Mg1 N2 C9 C8 -171.3(3) . . . . ?
Cl3 C36 C37 C38 -178.1(4) . . . . ?
Cl3 C36 C35 C34 177.4(4) . . . . ?
Cl4 C42 C41 C40 177.1(6) . . . . ?
Cl4 C42 C43 C44 -177.0(7) . . . . ?
Cl1 C24 C25 C26 179.0(5) . . . . ?
Cl1 C24 C23 C22 -179.5(5) . . . . ?
O1 C46 C47 C48 0.5(8) . . . . ?
N1 C1 C2 C3 -0.1(6) . . . . ?
N1 C4 C3 C2 -1.0(5) . . . . ?
N3 C11 C12 C13 1.2(5) . . . . ?
N3 C11 C10 C9 0.5(7) . . . . ?
N3 C11 C10 C27 178.0(4) . . . . ?
N3 C14 C15 C16 0.0(7) . . . . ?
N3 C14 C15 C33 179.1(4) . . . . ?
N3 C14 C13 C12 -0.3(5) . . . . ?
N4 C16 C17 C18 -0.4(6) . . . . ?
N4 C19 C18 C17 -0.1(6) . . . . ?
N2 C6 C7 C8 0.1(6) . . . . ?
N2 C9 C8 C7 0.2(6) . . . . ?
C11 N3 C14 C15 -179.3(4) . . . . ?
C11 N3 C14 C13 1.0(5) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C11 C10 C9 N2 3.4(8) . . . . ?
C11 C10 C9 C8 -177.5(5) . . . . ?
C11 C10 C27 C32 99.4(6) . . . . ?
C11 C10 C27 C28 -80.3(6) . . . . ?
C14 N3 C11 C12 -1.3(5) . . . . ?
C14 N3 C11 C10 178.5(4) . . . . ?
C14 C15 C16 N4 -2.5(7) . . . . ?
C14 C15 C16 C17 174.2(5) . . . . ?
C14 C15 C33 C34 115.1(5) . . . . ?
C14 C15 C33 C38 -63.7(6) . . . . ?
C20 C1 C2 C3 179.2(5) . . . . ?
C20 C19 C18 C17 177.6(5) . . . . ?
C20 C39 C40 C41 -176.7(6) . . . . ?
C20 C39 C44 C43 176.7(7) . . . . ?
C15 C14 C13 C12 180.0(4) . . . . ?
C15 C16 C17 C18 -177.5(5) . . . . ?
C15 C33 C34 C35 -179.1(5) . . . . ?
C15 C33 C38 C37 178.4(5) . . . . ?
C5 C6 C7 C8 -177.8(5) . . . . ?
C5 C21 C26 C25 179.9(5) . . . . ?
C5 C21 C22 C23 179.6(5) . . . . ?
C5 C4 C3 C2 179.6(4) . . . . ?
C16 N4 C19 C20 -177.9(4) . . . . ?
C16 N4 C19 C18 -0.1(5) . . . . ?
C16 C15 C33 C34 -65.7(6) . . . . ?
C16 C15 C33 C38 115.5(5) . . . . ?
C33 C15 C16 N4 178.4(4) . . . . ?
C33 C15 C16 C17 -4.9(7) . . . . ?
C33 C34 C35 C36 1.4(8) . . . . ?
C33 C38 C37 C36 0.0(8) . . . . ?
C12 C11 C10 C9 -179.7(4) . . . . ?
C12 C11 C10 C27 -2.2(7) . . . . ?
C10 C11 C12 C13 -178.7(4) . . . . ?
C10 C9 C8 C7 -179.0(5) . . . . ?
C10 C27 C32 C31 178.8(5) . . . . ?
C10 C27 C28 C29 -179.5(5) . . . . ?
C1 N1 C4 C5 -179.7(4) . . . . ?
C1 N1 C4 C3 1.0(5) . . . . ?
C1 C20 C19 N4 2.7(8) . . . . ?
C1 C20 C19 C18 -174.7(5) . . . . ?
C1 C20 C39 C40 -96.4(6) . . . . ?
C1 C20 C39 C44 85.0(7) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C6 N2 C9 C10 179.1(4) . . . . ?
C6 N2 C9 C8 -0.2(5) . . . . ?
C6 C5 C21 C26 -64.8(6) . . . . ?
C6 C5 C21 C22 117.7(5) . . . . ?
C6 C5 C4 N1 4.7(7) . . . . ?
C6 C5 C4 C3 -176.1(5) . . . . ?
C21 C5 C6 N2 173.6(4) . . . . ?
C21 C5 C6 C7 -8.9(7) . . . . ?
C21 C5 C4 N1 -173.5(4) . . . . ?
C21 C5 C4 C3 5.7(7) . . . . ?
C21 C26 C25 C24 1.2(9) . . . . ?
C21 C22 C23 C24 -0.3(10) . . . . ?
C13 C14 C15 C16 179.7(4) . . . . ?
C13 C14 C15 C33 -1.2(7) . . . . ?
C9 N2 C6 C5 177.9(4) . . . . ?
C9 N2 C6 C7 0.1(5) . . . . ?
C9 C10 C27 C32 -82.8(6) . . . . ?
C9 C10 C27 C28 97.5(6) . . . . ?
C9 C8 C7 C6 -0.2(6) . . . . ?
C19 N4 C16 C15 177.4(4) . . . . ?
C19 N4 C16 C17 0.3(5) . . . . ?
C19 C20 C1 N1 -2.2(7) . . . . ?
C19 C20 C1 C2 178.7(5) . . . . ?
C19 C20 C39 C40 83.3(7) . . . . ?
C19 C20 C39 C44 -95.3(7) . . . . ?
C19 C18 C17 C16 0.3(6) . . . . ?
C4 N1 C1 C20 -179.8(4) . . . . ?
C4 N1 C1 C2 -0.6(5) . . . . ?
C4 C5 C6 N2 -4.6(7) . . . . ?
C4 C5 C6 C7 172.9(5) . . . . ?
C4 C5 C21 C26 113.5(5) . . . . ?
C4 C5 C21 C22 -64.0(6) . . . . ?
C39 C20 C1 N1 177.5(4) . . . . ?
C39 C20 C1 C2 -1.6(7) . . . . ?
C39 C20 C19 N4 -177.0(4) . . . . ?
C39 C20 C19 C18 5.7(7) . . . . ?
C39 C40 C41 C42 0.6(12) . . . . ?
C39 C44 C43 C42 -0.7(14) . . . . ?
C27 C10 C9 N2 -174.2(4) . . . . ?
C27 C10 C9 C8 5.0(7) . . . . ?
C27 C32 C31 C30 0.1(9) . . . . ?
C27 C28 C29 C30 1.3(9) . . . . ?
C46 C47 C48 O2 0.1(9) . . . . ?
C46 C47 C48 C49 178.7(6) . . . . ?
C34 C33 C38 C37 -0.4(7) . . . . ?
C38 C33 C34 C35 -0.3(7) . . . . ?
C32 C27 C28 C29 0.8(9) . . . . ?
C37 C36 C35 C34 -1.8(8) . . . . ?
C31 C30 C29 C28 -2.7(9) . . . . ?
C26 C21 C22 C23 2.0(9) . . . . ?
C35 C36 C37 C38 1.1(8) . . . . ?
C28 C27 C32 C31 -1.5(8) . . . . ?
C29 C30 C31 C32 2.0(9) . . . . ?
C25 C24 C23 C22 -1.1(10) . . . . ?
C22 C21 C26 C25 -2.5(8) . . . . ?
C45 C46 C47 C48 179.9(5) . . . . ?
C40 C39 C44 C43 -1.9(12) . . . . ?
C23 C24 C25 C26 0.6(9) . . . . ?
C44 C39 C40 C41 2.0(11) . . . . ?
C41 C42 C43 C44 3.3(13) . . . . ?
C43 C42 C41 C40 -3.2(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
