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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_mo_Rk_PPyMgIPr_0ma
_database_code_depnum_ccdc_archive 'CCDC 2189747'
loop_
_audit_author_name
_audit_author_address
'Rohit Kumar'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H43 Cl2 Mg2 N4 O3'
_chemical_formula_sum            'C34 H43 Cl2 Mg2 N4 O3'
_chemical_formula_weight         675.24

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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   8.8994(7)
_cell_length_b                   24.393(3)
_cell_length_c                   16.1873(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.719(3)
_cell_angle_gamma                90
_cell_volume                     3382.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9625
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      29.98

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             1428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.270
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0622
_exptl_absorpt_correction_T_max  0.0991
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            81239
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.122
_diffrn_reflns_theta_max         30.166
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10000
_reflns_number_gt                9221
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.998

_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0571P)²+6.9050P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4053 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.058(16)
_chemical_absolute_configuration .
_refine_ls_number_reflns         10000
_refine_ls_number_parameters     440
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.149
_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
Cl1 Cl 0.37597(10) 0.58403(4) 0.41489(6) 0.02390(19) Uani 1 1 d . . . . .
Cl2 Cl 0.46185(11) 0.66638(4) 0.58831(6) 0.02444(19) Uani 1 1 d . . . . .
Mg1 Mg 0.48849(16) 0.67822(6) 0.44026(9) 0.0224(3) Uani 1 1 d . . . . .
Mg2 Mg 0.55035(16) 0.57250(6) 0.56249(9) 0.0226(3) Uani 1 1 d . . . . .
O1 O 0.7097(3) 0.62577(14) 0.5002(2) 0.0308(7) Uani 1 1 d D . . . .
O2 O 0.2702(4) 0.71451(12) 0.39930(19) 0.0254(6) Uani 1 1 d . . . . .
O3 O 0.3737(4) 0.53536(12) 0.60398(19) 0.0265(6) Uani 1 1 d . . . . .
N1 N 0.5302(5) 0.67977(16) 0.3139(2) 0.0288(7) Uani 1 1 d . . . . .
N2 N 0.6062(5) 0.75198(16) 0.4452(3) 0.0297(8) Uani 1 1 d . . . . .
N3 N 0.7180(5) 0.57156(16) 0.6883(3) 0.0299(8) Uani 1 1 d . . . . .
N4 N 0.6644(5) 0.49917(17) 0.5574(3) 0.0298(8) Uani 1 1 d . . . . .
C1 C 0.4989(6) 0.6398(2) 0.2518(3) 0.0317(9) Uani 1 1 d . . . . .
H1 H 0.4584 0.6057 0.2646 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5232(6) 0.6466(2) 0.1729(3) 0.0371(10) Uani 1 1 d . . . . .
H2 H 0.5027 0.6176 0.1321 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5786(6) 0.6969(2) 0.1532(3) 0.0390(11) Uani 1 1 d . . . . .
H3 H 0.5940 0.7031 0.0982 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6106(6) 0.7371(2) 0.2140(3) 0.0325(9) Uani 1 1 d . . . . .
H4 H 0.6489 0.7715 0.2010 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5874(5) 0.72835(19) 0.2961(3) 0.0284(8) Uani 1 1 d . . . . .
C6 C 0.6258(5) 0.76734(18) 0.3642(3) 0.0266(8) Uani 1 1 d . . . . .
C7 C 0.6848(6) 0.82104(19) 0.3703(3) 0.0323(9) Uani 1 1 d . . . . .
C8 C 0.7177(7) 0.8567(2) 0.3009(4) 0.0410(11) Uani 1 1 d . . . . .
H8A H 0.7990 0.8396 0.2791 0.062 Uiso 1 1 calc R U . . .
H8B H 0.7532 0.8929 0.3247 0.062 Uiso 1 1 calc R U . . .
H8C H 0.6222 0.8608 0.2539 0.062 Uiso 1 1 calc R U . . .
C9 C 0.7026(6) 0.83829(19) 0.4545(3) 0.0321(9) Uani 1 1 d . . . . .
H9 H 0.7416 0.8728 0.4782 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6518(5) 0.79490(19) 0.4980(3) 0.0306(9) Uani 1 1 d . . . . .
C11 C 0.6464(7) 0.7940(2) 0.5892(3) 0.0373(11) Uani 1 1 d . . . . .
H11A H 0.5453 0.7796 0.5923 0.056 Uiso 1 1 calc R U . . .
H11B H 0.6602 0.8313 0.6125 0.056 Uiso 1 1 calc R U . . .
H11C H 0.7302 0.7705 0.6227 0.056 Uiso 1 1 calc R U . . .
C12 C 0.7493(6) 0.6119(2) 0.7503(3) 0.0337(10) Uani 1 1 d . . . . .
H12 H 0.6964 0.6460 0.7372 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8514(6) 0.6056(2) 0.8288(3) 0.0391(11) Uani 1 1 d . . . . .
H13 H 0.8712 0.6347 0.8694 0.047 Uiso 1 1 calc R U . . .
C14 C 0.9262(6) 0.5553(3) 0.8480(3) 0.0399(11) Uani 1 1 d . . . . .
H14 H 0.9971 0.5492 0.9028 0.048 Uiso 1 1 calc R U . . .
C15 C 0.8974(5) 0.5147(2) 0.7880(3) 0.0320(9) Uani 1 1 d . . . . .
H15 H 0.9480 0.4803 0.8015 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7938(5) 0.52287(19) 0.7061(3) 0.0290(9) Uani 1 1 d . . . . .
C17 C 0.7633(5) 0.48397(18) 0.6386(3) 0.0267(8) Uani 1 1 d . . . . .
C18 C 0.8152(6) 0.4296(2) 0.6327(3) 0.0329(9) Uani 1 1 d . . . . .
C19 C 0.9150(7) 0.3947(2) 0.7023(4) 0.0411(11) Uani 1 1 d . . . . .
H19A H 0.9328 0.3591 0.6784 0.062 Uiso 1 1 calc R U . . .
H19B H 0.8622 0.3891 0.7475 0.062 Uiso 1 1 calc R U . . .
H19C H 1.0154 0.4129 0.7265 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7499(6) 0.41247(19) 0.5488(3) 0.0319(9) Uani 1 1 d . . . . .
H20 H 0.7646 0.3779 0.5253 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6575(6) 0.45603(19) 0.5049(3) 0.0305(9) Uani 1 1 d . . . . .
C22 C 0.5638(6) 0.4564(2) 0.4138(3) 0.0377(11) Uani 1 1 d . . . . .
H22A H 0.6113 0.4816 0.3810 0.057 Uiso 1 1 calc R U . . .
H22B H 0.4572 0.4684 0.4103 0.057 Uiso 1 1 calc R U . . .
H22C H 0.5611 0.4194 0.3899 0.057 Uiso 1 1 calc R U . . .
C23 C 0.1884(7) 0.7211(3) 0.3102(4) 0.0493(15) Uani 1 1 d . . . . .
H23A H 0.1724 0.6852 0.2805 0.059 Uiso 1 1 calc R U . . .
H23B H 0.2472 0.7454 0.2811 0.059 Uiso 1 1 calc R U . . .
C24 C 0.0333(7) 0.7467(3) 0.3108(4) 0.0465(14) Uani 1 1 d . . . . .
H24A H -0.0103 0.7687 0.2584 0.056 Uiso 1 1 calc R U . . .
H24B H -0.0435 0.7184 0.3158 0.056 Uiso 1 1 calc R U . . .
C25 C 0.0771(7) 0.7825(2) 0.3895(4) 0.0452(13) Uani 1 1 d . . . . .
H25A H -0.0093 0.7844 0.4171 0.054 Uiso 1 1 calc R U . . .
H25B H 0.1020 0.8202 0.3744 0.054 Uiso 1 1 calc R U . . .
C26 C 0.2190(9) 0.7557(3) 0.4485(4) 0.061(2) Uani 1 1 d . . . . .
H26A H 0.3025 0.7831 0.4699 0.073 Uiso 1 1 calc R U . . .
H26B H 0.1920 0.7389 0.4983 0.073 Uiso 1 1 calc R U . . .
C27 C 0.3828(7) 0.5277(3) 0.6937(3) 0.0430(13) Uani 1 1 d . . . . .
H27A H 0.3977 0.5632 0.7244 0.052 Uiso 1 1 calc R U . . .
H27B H 0.4703 0.5030 0.7212 0.052 Uiso 1 1 calc R U . . .
C28 C 0.2288(7) 0.5024(2) 0.6942(4) 0.0406(12) Uani 1 1 d . . . . .
H28A H 0.1469 0.5306 0.6890 0.049 Uiso 1 1 calc R U . . .
H28B H 0.2376 0.4807 0.7470 0.049 Uiso 1 1 calc R U . . .
C29 C 0.1953(7) 0.4658(2) 0.6153(4) 0.0430(12) Uani 1 1 d . . . . .
H29A H 0.0817 0.4636 0.5879 0.052 Uiso 1 1 calc R U . . .
H29B H 0.2359 0.4284 0.6309 0.052 Uiso 1 1 calc R U . . .
C30 C 0.2788(9) 0.4927(3) 0.5553(4) 0.0528(16) Uani 1 1 d . . . . .
H30A H 0.3444 0.4656 0.5356 0.063 Uiso 1 1 calc R U . . .
H30B H 0.2022 0.5082 0.5045 0.063 Uiso 1 1 calc R U . . .
C31 C 0.835(2) 0.6511(9) 0.5685(12) 0.031(2) Uani 0.4 1 d D U P A 1
H31A H 0.8124 0.6480 0.6251 0.037 Uiso 0.4 1 calc R U P A 1
H31B H 0.8484 0.6903 0.5562 0.037 Uiso 0.4 1 calc R U P A 1
C32 C 0.9742(10) 0.6184(4) 0.5659(6) 0.0400(19) Uani 0.6 1 d D . P A 1
H32A H 1.0081 0.5958 0.6185 0.048 Uiso 0.6 1 calc R U P A 1
H32B H 1.0610 0.6432 0.5638 0.048 Uiso 0.6 1 calc R U P A 1
C33 C 0.9354(10) 0.5815(4) 0.4875(7) 0.043(2) Uani 0.6 1 d . . P A 1
H33 H 1.0023 0.5566 0.4695 0.052 Uiso 0.6 1 calc R U P A 1
C34 C 0.7860(17) 0.5922(5) 0.4498(8) 0.033(3) Uani 0.6 1 d . U P A 1
H34 H 0.7335 0.5789 0.3943 0.039 Uiso 0.6 1 calc R U P A 1
C31' C 0.8404(15) 0.6582(5) 0.5507(7) 0.031(2) Uani 0.6 1 d . . P A 2
H31' H 0.8461 0.6698 0.6075 0.037 Uiso 0.6 1 calc R U P A 2
C32' C 0.9458(17) 0.6699(6) 0.5145(9) 0.042(3) Uani 0.4 1 d . . P A 2
H32' H 1.0269 0.6963 0.5310 0.051 Uiso 0.4 1 calc R U P A 2
C33' C 0.9087(15) 0.6298(5) 0.4349(8) 0.035(3) Uani 0.4 1 d . . P A 2
H33' H 0.9704 0.6257 0.3957 0.042 Uiso 0.4 1 calc R U P A 2
C34' C 0.774(2) 0.6017(7) 0.4314(10) 0.023(3) Uani 0.4 1 d . U P A 2
H34' H 0.7294 0.5729 0.3931 0.027 Uiso 0.4 1 calc R U P A 2


_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
Cl1 Mg2 2.4874(17) . ?
Cl1 Mg1 2.4956(17) . ?
Cl2 Mg1 2.4881(17) . ?
Cl2 Mg2 2.4936(17) . ?
Mg1 N2 2.072(4) . ?
Mg1 O2 2.074(3) . ?
Mg1 N1 2.176(4) . ?
Mg1 O1 2.328(4) . ?
Mg1 Mg2 3.2060(19) . ?
Mg2 N4 2.069(4) . ?
Mg2 O3 2.077(3) . ?
Mg2 N3 2.174(4) . ?
Mg2 O1 2.343(4) . ?
O1 C34 1.449(14) . ?
O1 C31' 1.460(13) . ?
O1 C31 1.475(18) . ?
O1 C34' 1.501(18) . ?
O2 C26 1.430(6) . ?
O2 C23 1.438(6) . ?
O3 C30 1.434(6) . ?
O3 C27 1.444(6) . ?
N1 C5 1.351(6) . ?
N1 C1 1.374(6) . ?
N2 C10 1.343(6) . ?
N2 C6 1.419(6) . ?
N3 C16 1.358(6) . ?
N3 C12 1.379(6) . ?
N4 C21 1.343(6) . ?
N4 C17 1.420(6) . ?
C1 C2 1.363(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.363(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.426(6) . ?
C6 C7 1.405(6) . ?
C7 C9 1.393(7) . ?
C7 C8 1.512(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.412(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.489(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.356(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.362(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.417(6) . ?
C17 C18 1.417(6) . ?
C18 C20 1.389(7) . ?
C18 C19 1.497(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.411(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.485(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.518(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.506(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.511(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.505(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.518(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.522(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.49(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.518(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.330(17) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C31' C32' 1.266(17) . ?
C31' H31' 0.9500 . ?
C32' C33' 1.581(19) . ?
C32' H32' 0.9500 . ?
C33' C34' 1.37(2) . ?
C33' H33' 0.9500 . ?
C34' H34' 0.9500 . ?

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
Mg2 Cl1 Mg1 80.09(5) . . ?
Mg1 Cl2 Mg2 80.12(5) . . ?
N2 Mg1 O2 93.52(15) . . ?
N2 Mg1 N1 78.93(16) . . ?
O2 Mg1 N1 94.34(14) . . ?
N2 Mg1 O1 95.73(15) . . ?
O2 Mg1 O1 168.87(14) . . ?
N1 Mg1 O1 93.51(15) . . ?
N2 Mg1 Cl2 104.04(12) . . ?
O2 Mg1 Cl2 91.84(10) . . ?
N1 Mg1 Cl2 172.97(13) . . ?
O1 Mg1 Cl2 79.92(10) . . ?
N2 Mg1 Cl1 169.03(13) . . ?
O2 Mg1 Cl1 92.36(10) . . ?
N1 Mg1 Cl1 91.40(11) . . ?
O1 Mg1 Cl1 79.56(9) . . ?
Cl2 Mg1 Cl1 85.01(5) . . ?
N2 Mg1 Mg2 132.38(13) . . ?
O2 Mg1 Mg2 122.02(11) . . ?
N1 Mg1 Mg2 123.34(12) . . ?
O1 Mg1 Mg2 46.85(9) . . ?
Cl2 Mg1 Mg2 50.02(4) . . ?
Cl1 Mg1 Mg2 49.84(4) . . ?
N4 Mg2 O3 93.34(15) . . ?
N4 Mg2 N3 78.98(16) . . ?
O3 Mg2 N3 94.59(15) . . ?
N4 Mg2 O1 95.84(15) . . ?
O3 Mg2 O1 168.57(14) . . ?
N3 Mg2 O1 93.84(15) . . ?
N4 Mg2 Cl1 104.14(13) . . ?
O3 Mg2 Cl1 91.72(10) . . ?
N3 Mg2 Cl1 172.79(13) . . ?
O1 Mg2 Cl1 79.45(10) . . ?
N4 Mg2 Cl2 168.88(13) . . ?
O3 Mg2 Cl2 92.59(10) . . ?
N3 Mg2 Cl2 91.17(12) . . ?
O1 Mg2 Cl2 79.52(9) . . ?
Cl1 Mg2 Cl2 85.06(5) . . ?
N4 Mg2 Mg1 132.43(13) . . ?
O3 Mg2 Mg1 122.13(11) . . ?
N3 Mg2 Mg1 123.09(12) . . ?
O1 Mg2 Mg1 46.46(9) . . ?
Cl1 Mg2 Mg1 50.07(4) . . ?
Cl2 Mg2 Mg1 49.87(4) . . ?
C34 O1 C31 106.6(10) . . ?
C31' O1 C34' 102.8(9) . . ?
C34 O1 Mg1 123.2(6) . . ?
C31' O1 Mg1 113.0(6) . . ?
C31 O1 Mg1 117.6(8) . . ?
C34' O1 Mg1 110.7(6) . . ?
C34 O1 Mg2 111.1(5) . . ?
C31' O1 Mg2 122.9(5) . . ?
C31 O1 Mg2 109.3(8) . . ?
C34' O1 Mg2 119.9(7) . . ?
Mg1 O1 Mg2 86.70(11) . . ?
C26 O2 C23 109.2(4) . . ?
C26 O2 Mg1 122.3(3) . . ?
C23 O2 Mg1 123.0(3) . . ?
C30 O3 C27 108.8(4) . . ?
C30 O3 Mg2 121.6(3) . . ?
C27 O3 Mg2 122.7(3) . . ?
C5 N1 C1 118.7(4) . . ?
C5 N1 Mg1 112.7(3) . . ?
C1 N1 Mg1 128.5(3) . . ?
C10 N2 C6 106.9(4) . . ?
C10 N2 Mg1 139.8(3) . . ?
C6 N2 Mg1 112.4(3) . . ?
C16 N3 C12 118.6(4) . . ?
C16 N3 Mg2 112.6(3) . . ?
C12 N3 Mg2 128.8(3) . . ?
C21 N4 C17 107.0(4) . . ?
C21 N4 Mg2 139.8(3) . . ?
C17 N4 Mg2 112.1(3) . . ?
C2 C1 N1 123.1(5) . . ?
C2 C1 H1 118.4 . . ?
N1 C1 H1 118.4 . . ?
C1 C2 C3 118.6(5) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.9(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 119.5(4) . . ?
N1 C5 C6 116.4(4) . . ?
C4 C5 C6 124.1(4) . . ?
C7 C6 N2 108.6(4) . . ?
C7 C6 C5 133.1(4) . . ?
N2 C6 C5 118.4(4) . . ?
C9 C7 C6 107.0(4) . . ?
C9 C7 C8 124.0(4) . . ?
C6 C7 C8 129.0(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 C10 107.1(4) . . ?
C7 C9 H9 126.4 . . ?
C10 C9 H9 126.4 . . ?
N2 C10 C9 110.4(4) . . ?
N2 C10 C11 122.3(4) . . ?
C9 C10 C11 127.3(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N3 123.6(5) . . ?
C13 C12 H12 118.2 . . ?
N3 C12 H12 118.2 . . ?
C12 C13 C14 117.8(5) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.1(5) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
N3 C16 C15 119.0(4) . . ?
N3 C16 C17 116.2(4) . . ?
C15 C16 C17 124.8(4) . . ?
C18 C17 C16 133.0(4) . . ?
C18 C17 N4 108.3(4) . . ?
C16 C17 N4 118.7(4) . . ?
C20 C18 C17 106.8(4) . . ?
C20 C18 C19 124.8(5) . . ?
C17 C18 C19 128.3(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 C21 107.4(4) . . ?
C18 C20 H20 126.3 . . ?
C21 C20 H20 126.3 . . ?
N4 C21 C20 110.6(4) . . ?
N4 C21 C22 122.7(4) . . ?
C20 C21 C22 126.7(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 C24 104.7(5) . . ?
O2 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
O2 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C25 C24 C23 102.5(5) . . ?
C25 C24 H24A 111.3 . . ?
C23 C24 H24A 111.3 . . ?
C25 C24 H24B 111.3 . . ?
C23 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C24 C25 C26 105.2(5) . . ?
C24 C25 H25A 110.7 . . ?
C26 C25 H25A 110.7 . . ?
C24 C25 H25B 110.7 . . ?
C26 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
O2 C26 C25 106.9(5) . . ?
O2 C26 H26A 110.3 . . ?
C25 C26 H26A 110.3 . . ?
O2 C26 H26B 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
O3 C27 C28 104.8(4) . . ?
O3 C27 H27A 110.8 . . ?
C28 C27 H27A 110.8 . . ?
O3 C27 H27B 110.8 . . ?
C28 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
C27 C28 C29 102.0(4) . . ?
C27 C28 H28A 111.4 . . ?
C29 C28 H28A 111.4 . . ?
C27 C28 H28B 111.4 . . ?
C29 C28 H28B 111.4 . . ?
H28A C28 H28B 109.2 . . ?
C28 C29 C30 105.4(4) . . ?
C28 C29 H29A 110.7 . . ?
C30 C29 H29A 110.7 . . ?
C28 C29 H29B 110.7 . . ?
C30 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
O3 C30 C29 106.2(4) . . ?
O3 C30 H30A 110.5 . . ?
C29 C30 H30A 110.5 . . ?
O3 C30 H30B 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
O1 C31 C32 102.7(13) . . ?
O1 C31 H31A 111.2 . . ?
C32 C31 H31A 111.2 . . ?
O1 C31 H31B 111.2 . . ?
C32 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
C31 C32 C33 109.9(9) . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C32 103.9(8) . . ?
C34 C33 H33 128.0 . . ?
C32 C33 H33 128.0 . . ?
C33 C34 O1 114.5(10) . . ?
C33 C34 H34 122.7 . . ?
O1 C34 H34 122.7 . . ?
C32' C31' O1 116.2(11) . . ?
C32' C31' H31' 121.9 . . ?
O1 C31' H31' 121.9 . . ?
C31' C32' C33' 102.7(10) . . ?
C31' C32' H32' 128.6 . . ?
C33' C32' H32' 128.6 . . ?
C34' C33' C32' 109.3(11) . . ?
C34' C33' H33' 125.4 . . ?
C32' C33' H33' 125.4 . . ?
C33' C34' O1 106.2(12) . . ?
C33' C34' H34' 126.9 . . ?
O1 C34' H34' 126.9 . . ?

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
C5 N1 C1 C2 0.2(7) . . . . ?
Mg1 N1 C1 C2 176.5(4) . . . . ?
N1 C1 C2 C3 -1.6(8) . . . . ?
C1 C2 C3 C4 1.7(8) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C1 N1 C5 C4 1.2(6) . . . . ?
Mg1 N1 C5 C4 -175.7(3) . . . . ?
C1 N1 C5 C6 -176.7(4) . . . . ?
Mg1 N1 C5 C6 6.4(5) . . . . ?
C3 C4 C5 N1 -1.1(7) . . . . ?
C3 C4 C5 C6 176.6(5) . . . . ?
C10 N2 C6 C7 0.0(5) . . . . ?
Mg1 N2 C6 C7 171.3(3) . . . . ?
C10 N2 C6 C5 179.1(4) . . . . ?
Mg1 N2 C6 C5 -9.6(5) . . . . ?
N1 C5 C6 C7 -179.2(5) . . . . ?
C4 C5 C6 C7 3.0(8) . . . . ?
N1 C5 C6 N2 1.9(6) . . . . ?
C4 C5 C6 N2 -175.9(4) . . . . ?
N2 C6 C7 C9 0.5(5) . . . . ?
C5 C6 C7 C9 -178.4(5) . . . . ?
N2 C6 C7 C8 -176.6(5) . . . . ?
C5 C6 C7 C8 4.5(9) . . . . ?
C6 C7 C9 C10 -0.8(5) . . . . ?
C8 C7 C9 C10 176.5(5) . . . . ?
C6 N2 C10 C9 -0.5(5) . . . . ?
Mg1 N2 C10 C9 -168.0(4) . . . . ?
C6 N2 C10 C11 179.5(4) . . . . ?
Mg1 N2 C10 C11 11.9(8) . . . . ?
C7 C9 C10 N2 0.8(6) . . . . ?
C7 C9 C10 C11 -179.1(5) . . . . ?
C16 N3 C12 C13 -0.4(7) . . . . ?
Mg2 N3 C12 C13 176.3(4) . . . . ?
N3 C12 C13 C14 -1.2(8) . . . . ?
C12 C13 C14 C15 1.1(8) . . . . ?
C13 C14 C15 C16 0.6(8) . . . . ?
C12 N3 C16 C15 2.1(7) . . . . ?
Mg2 N3 C16 C15 -175.2(3) . . . . ?
C12 N3 C16 C17 -176.8(4) . . . . ?
Mg2 N3 C16 C17 5.9(5) . . . . ?
C14 C15 C16 N3 -2.2(7) . . . . ?
C14 C15 C16 C17 176.6(5) . . . . ?
N3 C16 C17 C18 -178.2(5) . . . . ?
C15 C16 C17 C18 2.9(8) . . . . ?
N3 C16 C17 N4 3.2(6) . . . . ?
C15 C16 C17 N4 -175.6(4) . . . . ?
C21 N4 C17 C18 -0.3(5) . . . . ?
Mg2 N4 C17 C18 170.1(3) . . . . ?
C21 N4 C17 C16 178.6(4) . . . . ?
Mg2 N4 C17 C16 -11.0(5) . . . . ?
C16 C17 C18 C20 -177.9(5) . . . . ?
N4 C17 C18 C20 0.7(5) . . . . ?
C16 C17 C18 C19 4.6(9) . . . . ?
N4 C17 C18 C19 -176.8(5) . . . . ?
C17 C18 C20 C21 -0.8(5) . . . . ?
C19 C18 C20 C21 176.7(5) . . . . ?
C17 N4 C21 C20 -0.3(5) . . . . ?
Mg2 N4 C21 C20 -166.4(4) . . . . ?
C17 N4 C21 C22 179.8(5) . . . . ?
Mg2 N4 C21 C22 13.6(8) . . . . ?
C18 C20 C21 N4 0.7(6) . . . . ?
C18 C20 C21 C22 -179.3(5) . . . . ?
C26 O2 C23 C24 -28.4(7) . . . . ?
Mg1 O2 C23 C24 177.4(4) . . . . ?
O2 C23 C24 C25 34.0(7) . . . . ?
C23 C24 C25 C26 -27.2(8) . . . . ?
C23 O2 C26 C25 10.9(8) . . . . ?
Mg1 O2 C26 C25 165.3(4) . . . . ?
C24 C25 C26 O2 11.1(8) . . . . ?
C30 O3 C27 C28 -31.7(6) . . . . ?
Mg2 O3 C27 C28 177.2(3) . . . . ?
O3 C27 C28 C29 35.8(6) . . . . ?
C27 C28 C29 C30 -27.3(7) . . . . ?
C27 O3 C30 C29 13.7(7) . . . . ?
Mg2 O3 C30 C29 165.3(4) . . . . ?
C28 C29 C30 O3 9.4(8) . . . . ?
C34 O1 C31 C32 -14.5(14) . . . . ?
Mg1 O1 C31 C32 -157.7(8) . . . . ?
Mg2 O1 C31 C32 105.7(10) . . . . ?
O1 C31 C32 C33 9.6(15) . . . . ?
C31 C32 C33 C34 -0.7(14) . . . . ?
C32 C33 C34 O1 -9.4(13) . . . . ?
C31 O1 C34 C33 16.0(14) . . . . ?
Mg1 O1 C34 C33 156.7(8) . . . . ?
Mg2 O1 C34 C33 -103.0(10) . . . . ?
C34' O1 C31' C32' 18.3(15) . . . . ?
Mg1 O1 C31' C32' -101.1(13) . . . . ?
Mg2 O1 C31' C32' 157.4(10) . . . . ?
O1 C31' C32' C33' -14.4(16) . . . . ?
C31' C32' C33' C34' 4.8(17) . . . . ?
C32' C33' C34' O1 5.7(15) . . . . ?
C31' O1 C34' C33' -13.0(13) . . . . ?
Mg1 O1 C34' C33' 108.0(10) . . . . ?
Mg2 O1 C34' C33' -153.6(8) . . . . ?

_refine_diff_density_max         0.587
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_Py2Mga
_database_code_depnum_ccdc_archive 'CCDC 2189748'
loop_
_audit_author_name
_audit_author_address
'Rohit Kumar'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT089_Py2Mga              
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........ 4.20 Note
RESPONSE: This is due to poor quality diffraction data. The crystal
did not diffract to high angle due to its poor quality.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 Mg N4 O'
_chemical_formula_sum            'C26 H30 Mg N4 O'
_chemical_formula_weight         438.85

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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+1/2'

_cell_length_a                   9.1371(8)
_cell_length_b                   16.8002(17)
_cell_length_c                   8.3053(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.752(3)
_cell_angle_gamma                90
_cell_volume                     1138.44(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9464
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.90

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.104
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0663
_exptl_absorpt_correction_T_max  0.0926
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            57854
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.496
_diffrn_reflns_theta_max         26.104
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4503
_reflns_number_gt                3863
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.976
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.989

_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0371P)²+2.2251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1392 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4503
_refine_ls_number_parameters     543
_refine_ls_number_restraints     369
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.1662
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.130
_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
N1 N 0.2659(18) 0.7455(11) 0.2698(19) 0.020(3) Uani 0.5 1 d . U P A 1
N2 N 0.451(2) 0.8686(12) 0.473(2) 0.017(2) Uani 0.5 1 d . U P A 1
C1 C 0.1912(19) 0.6837(10) 0.168(2) 0.028(4) Uani 0.5 1 d . U P A 1
H1 H 0.2444 0.6334 0.1993 0.034 Uiso 0.5 1 calc R U P A 1
C2 C 0.038(2) 0.6880(10) 0.018(2) 0.034(3) Uani 0.5 1 d . U P A 1
H2 H -0.0140 0.6419 -0.0506 0.040 Uiso 0.5 1 calc R U P A 1
C3 C -0.0371(18) 0.7643(9) -0.029(2) 0.036(4) Uani 0.5 1 d . U P A 1
H3 H -0.1394 0.7700 -0.1329 0.043 Uiso 0.5 1 calc R U P A 1
C4 C 0.0345(18) 0.8280(9) 0.072(2) 0.030(3) Uani 0.5 1 d . U P A 1
H4 H -0.0184 0.8783 0.0418 0.036 Uiso 0.5 1 calc R U P A 1
C5 C 0.1931(19) 0.8203(10) 0.227(2) 0.022(4) Uani 0.5 1 d . U P A 1
C6 C 0.286(2) 0.8852(12) 0.339(3) 0.019(4) Uani 0.5 1 d . U P A 1
C7 C 0.236(2) 0.9641(11) 0.349(3) 0.024(4) Uani 0.5 1 d . U P A 1
C8 C 0.384(2) 0.9964(10) 0.492(2) 0.022(4) Uani 0.5 1 d D U P A 1
H8 H 0.3983 1.0500 0.5323 0.027 Uiso 0.5 1 calc R U P A 1
C9 C 0.501(2) 0.9386(12) 0.559(3) 0.023(2) Uani 0.5 1 d D U P A 1
C10 C 0.076(2) 1.0036(11) 0.240(3) 0.046(5) Uani 0.5 1 d . U P A 1
H10A H 0.0774 1.0282 0.1332 0.070 Uiso 0.5 1 calc R U P A 1
H10B H 0.0574 1.0446 0.3122 0.070 Uiso 0.5 1 calc R U P A 1
H10C H -0.0117 0.9639 0.2013 0.070 Uiso 0.5 1 calc R U P A 1
C11 C 0.663(2) 0.9473(12) 0.695(2) 0.032(5) Uani 0.5 1 d . U P A 1
H11A H 0.7175 0.8953 0.7212 0.048 Uiso 0.5 1 calc R U P A 1
H11B H 0.6615 0.9685 0.8039 0.048 Uiso 0.5 1 calc R U P A 1
H11C H 0.7222 0.9841 0.6534 0.048 Uiso 0.5 1 calc R U P A 1
N1' N 0.285(2) 0.7457(12) 0.226(2) 0.027(4) Uani 0.5 1 d . U P A 2
N2' N 0.419(2) 0.8720(12) 0.434(2) 0.017(2) Uani 0.5 1 d . U P A 2
C1' C 0.2280(19) 0.6799(9) 0.117(2) 0.028(3) Uani 0.5 1 d . U P A 2
H1' H 0.2863 0.6312 0.1555 0.033 Uiso 0.5 1 calc R U P A 2
C2' C 0.0935(17) 0.6816(8) -0.0414(19) 0.024(3) Uani 0.5 1 d . U P A 2
H2' H 0.0540 0.6350 -0.1129 0.029 Uiso 0.5 1 calc R U P A 2
C3' C 0.0108(19) 0.7566(10) -0.099(2) 0.034(3) Uani 0.5 1 d . U P A 2
H3' H -0.0855 0.7601 -0.2110 0.041 Uiso 0.5 1 calc R U P A 2
C4' C 0.0705(17) 0.8229(9) 0.006(2) 0.027(3) Uani 0.5 1 d . U P A 2
H4' H 0.0179 0.8729 -0.0340 0.033 Uiso 0.5 1 calc R U P A 2
C5' C 0.2083(19) 0.8166(10) 0.171(2) 0.024(4) Uani 0.5 1 d . U P A 2
C6' C 0.277(2) 0.8806(13) 0.288(3) 0.025(5) Uani 0.5 1 d . U P A 2
C7' C 0.230(2) 0.9616(12) 0.284(3) 0.034(5) Uani 0.5 1 d . U P A 2
C8' C 0.337(2) 0.9960(11) 0.442(3) 0.024(4) Uani 0.5 1 d . U P A 2
H8' H 0.3288 1.0475 0.4838 0.028 Uiso 0.5 1 calc R U P A 2
C9' C 0.461(2) 0.9411(13) 0.528(3) 0.023(2) Uani 0.5 1 d . U P A 2
C10' C 0.077(2) 1.0022(10) 0.144(2) 0.036(4) Uani 0.5 1 d . U P A 2
H10D H 0.0843 1.0077 0.0309 0.054 Uiso 0.5 1 calc R U P A 2
H10E H 0.0663 1.0551 0.1882 0.054 Uiso 0.5 1 calc R U P A 2
H10F H -0.0197 0.9701 0.1241 0.054 Uiso 0.5 1 calc R U P A 2
C11' C 0.622(2) 0.9519(10) 0.715(2) 0.025(4) Uani 0.5 1 d . U P A 2
H11D H 0.6784 0.9007 0.7521 0.037 Uiso 0.5 1 calc R U P A 2
H11E H 0.5917 0.9711 0.8069 0.037 Uiso 0.5 1 calc R U P A 2
H11F H 0.6947 0.9906 0.6989 0.037 Uiso 0.5 1 calc R U P A 2
Mg1 Mg 0.4955(3) 0.75027(14) 0.4927(3) 0.0224(5) Uani 1 1 d . . . . .
N3 N 0.7304(17) 0.7530(9) 0.5034(18) 0.019(3) Uani 0.5 1 d . U P A 1
N4 N 0.556(6) 0.630(3) 0.534(6) 0.021(2) Uani 0.3 1 d D U P A 1
C12 C 0.812(2) 0.8149(10) 0.482(2) 0.018(4) Uani 0.4 1 d . U P A 1
H12 H 0.7653 0.8662 0.4745 0.021 Uiso 0.4 1 calc R U P A 1
C13 C 0.9542(17) 0.8110(8) 0.471(2) 0.031(3) Uani 0.55 1 d . U P A 1
H13 H 1.0012 0.8565 0.4450 0.037 Uiso 0.55 1 calc R U P A 1
C14 C 1.0293(17) 0.7364(8) 0.501(2) 0.036(3) Uani 0.55 1 d . U P A 1
H14 H 1.1296 0.7304 0.4939 0.044 Uiso 0.55 1 calc R U P A 1
C15 C 0.9598(19) 0.6719(9) 0.540(2) 0.022(3) Uani 0.45 1 d . U P A 1
H15 H 1.0181 0.6230 0.5752 0.026 Uiso 0.45 1 calc R U P A 1
C16 C 0.8023(19) 0.6779(9) 0.529(2) 0.023(4) Uani 0.5 1 d . U P A 1
C17 C 0.710(2) 0.6149(13) 0.556(3) 0.025(5) Uani 0.5 1 d . U P A 1
C18 C 0.757(3) 0.5342(15) 0.626(4) 0.038(6) Uani 0.4 1 d . U P A 1
C19 C 0.610(3) 0.5039(18) 0.618(4) 0.031(8) Uani 0.4 1 d D U P A 1
H19 H 0.5966 0.4524 0.6569 0.037 Uiso 0.4 1 calc R U P A 1
C20 C 0.486(3) 0.5610(18) 0.545(5) 0.030(2) Uani 0.4 1 d D U P A 1
C21 C 0.919(2) 0.4958(11) 0.671(3) 0.040(4) Uani 0.45 1 d . U P A 1
H21A H 0.9083 0.4378 0.6747 0.060 Uiso 0.45 1 calc R U P A 1
H21B H 1.0010 0.5146 0.7892 0.060 Uiso 0.45 1 calc R U P A 1
H21C H 0.9543 0.5097 0.5792 0.060 Uiso 0.45 1 calc R U P A 1
C22 C 0.3167(19) 0.5532(9) 0.524(2) 0.025(4) Uani 0.5 1 d D U P A 1
H22A H 0.2595 0.6042 0.4841 0.037 Uiso 0.5 1 calc R U P A 1
H22B H 0.3205 0.5380 0.6393 0.037 Uiso 0.5 1 calc R U P A 1
H22C H 0.2581 0.5122 0.4333 0.037 Uiso 0.5 1 calc R U P A 1
N3' N 0.7063(18) 0.7542(10) 0.438(2) 0.024(3) Uani 0.5 1 d . U P A 2
N4' N 0.556(2) 0.6293(11) 0.505(2) 0.021(2) Uani 0.7 1 d . U P A 2
C12' C 0.7708(18) 0.8206(8) 0.398(2) 0.037(3) Uani 0.6 1 d . U P A 2
H12' H 0.7228 0.8710 0.3963 0.045 Uiso 0.6 1 calc R U P A 2
C13' C 0.9011(19) 0.8169(9) 0.361(2) 0.025(3) Uani 0.45 1 d . U P A 2
H13' H 0.9372 0.8626 0.3224 0.030 Uiso 0.45 1 calc R U P A 2
C14' C 0.981(2) 0.7434(11) 0.383(2) 0.031(3) Uani 0.45 1 d . U P A 2
H14' H 1.0739 0.7395 0.3602 0.037 Uiso 0.45 1 calc R U P A 2
C15' C 0.9247(17) 0.6752(9) 0.438(2) 0.031(3) Uani 0.55 1 d . U P A 2
H15' H 0.9809 0.6258 0.4598 0.037 Uiso 0.55 1 calc R U P A 2
C16' C 0.782(2) 0.6843(10) 0.459(2) 0.024(4) Uani 0.5 1 d . U P A 2
C17' C 0.709(2) 0.6176(12) 0.505(2) 0.017(4) Uani 0.5 1 d . U P A 2
C18' C 0.7545(16) 0.5368(8) 0.5572(19) 0.024(3) Uani 0.6 1 d . U P A 2
C19' C 0.636(2) 0.5032(10) 0.589(2) 0.019(4) Uani 0.6 1 d . U P A 2
H19' H 0.6333 0.4493 0.6219 0.023 Uiso 0.6 1 calc R U P A 2
C20' C 0.520(2) 0.5587(12) 0.566(3) 0.030(2) Uani 0.6 1 d . U P A 2
C21' C 0.9084(19) 0.4941(9) 0.566(2) 0.035(3) Uani 0.55 1 d . U P A 2
H21D H 0.9028 0.4373 0.5897 0.052 Uiso 0.55 1 calc R U P A 2
H21E H 1.0069 0.5172 0.6636 0.052 Uiso 0.55 1 calc R U P A 2
H21F H 0.9126 0.5007 0.4512 0.052 Uiso 0.55 1 calc R U P A 2
C22' C 0.3682(19) 0.5499(9) 0.585(2) 0.025(4) Uani 0.5 1 d . U P A 2
H22D H 0.3199 0.6025 0.5803 0.037 Uiso 0.5 1 calc R U P A 2
H22E H 0.3934 0.5246 0.7011 0.037 Uiso 0.5 1 calc R U P A 2
H22F H 0.2903 0.5167 0.4869 0.037 Uiso 0.5 1 calc R U P A 2
O1 O 0.4957(6) 0.7499(3) 0.7429(7) 0.0341(11) Uani 1 1 d . . . . .
C23 C 0.400(4) 0.7966(18) 0.817(4) 0.027(8) Uani 0.35 1 d . U P B 1
H23A H 0.3043 0.7666 0.8113 0.032 Uiso 0.35 1 calc R U P B 1
H23B H 0.3635 0.8488 0.7566 0.032 Uiso 0.35 1 calc R U P B 1
C24 C 0.5418(18) 0.8052(8) 1.018(2) 0.028(3) Uani 0.5 1 d D U P B 1
H24A H 0.6227 0.8461 1.0256 0.033 Uiso 0.5 1 calc R U P B 1
H24B H 0.4964 0.8194 1.1025 0.033 Uiso 0.5 1 calc R U P B 1
C25 C 0.6182(19) 0.7235(8) 1.0588(19) 0.029(3) Uani 0.5 1 d D U P B 1
H25A H 0.5572 0.6867 1.1000 0.035 Uiso 0.5 1 calc R U P B 1
H25B H 0.7345 0.7254 1.1500 0.035 Uiso 0.5 1 calc R U P B 1
C26 C 0.600(7) 0.701(3) 0.875(5) 0.037(15) Uani 0.2 1 d D U P B 1
H26A H 0.7094 0.7029 0.8762 0.045 Uiso 0.2 1 calc R U P B 1
H26B H 0.5598 0.6454 0.8471 0.045 Uiso 0.2 1 calc R U P B 1
C23' C 0.431(2) 0.8118(10) 0.814(2) 0.034(5) Uani 0.65 1 d . U P B 2
H23C H 0.5157 0.8528 0.8750 0.040 Uiso 0.65 1 calc R U P B 2
H23D H 0.3359 0.8377 0.7141 0.040 Uiso 0.65 1 calc R U P B 2
C24' C 0.381(2) 0.7785(9) 0.938(2) 0.034(4) Uani 0.5 1 d . U P B 2
H24C H 0.2599 0.7755 0.8855 0.041 Uiso 0.5 1 calc R U P B 2
H24D H 0.4226 0.8104 1.0505 0.041 Uiso 0.5 1 calc R U P B 2
C25' C 0.458(2) 0.6944(10) 0.976(3) 0.042(4) Uani 0.5 1 d . U P B 2
H25C H 0.5200 0.6853 1.1076 0.051 Uiso 0.5 1 calc R U P B 2
H25D H 0.3711 0.6533 0.9246 0.051 Uiso 0.5 1 calc R U P B 2
C26' C 0.5657(16) 0.6909(7) 0.8916(16) 0.037(3) Uani 0.8 1 d . U P B 2
H26C H 0.5662 0.6369 0.8441 0.044 Uiso 0.8 1 calc R U P B 2
H26D H 0.6792 0.7054 0.9782 0.044 Uiso 0.8 1 calc R U P B 2


_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
N1 C1 1.32(2) . ?
N1 C5 1.39(2) . ?
N1 Mg1 2.083(14) . ?
N2 C9 1.34(3) . ?
N2 C6 1.44(2) . ?
N2 Mg1 2.02(2) . ?
C1 C2 1.40(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.42(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.33(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.45(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.44(3) . ?
C6 C7 1.42(3) . ?
C6 Mg1 2.867(19) . ?
C7 C8 1.44(2) . ?
C7 C10 1.49(2) . ?
C8 C9 1.36(2) . ?
C8 H8 0.9500 . ?
C9 C11 1.41(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N1' C5' 1.35(3) . ?
N1' C1' 1.38(2) . ?
N1' Mg1 2.186(16) . ?
N2' C6' 1.32(2) . ?
N2' C9' 1.36(3) . ?
N2' Mg1 2.14(2) . ?
C1' C2' 1.34(2) . ?
C1' H1' 0.9500 . ?
C2' C3' 1.44(2) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.37(2) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.39(2) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.40(3) . ?
C6' C7' 1.42(3) . ?
C7' C8' 1.36(3) . ?
C7' C10' 1.52(2) . ?
C8' C9' 1.38(2) . ?
C8' H8' 0.9500 . ?
C9' C11' 1.59(2) . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
Mg1 N4 2.07(5) . ?
Mg1 O1 2.078(5) . ?
Mg1 N4' 2.10(2) . ?
Mg1 N3 2.107(14) . ?
Mg1 N3' 2.171(15) . ?
N3 C12 1.34(2) . ?
N3 C16 1.39(2) . ?
N4 C20 1.35(3) . ?
N4 C17 1.36(6) . ?
C12 C13 1.35(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.40(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.37(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.40(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.43(3) . ?
C17 C18 1.46(3) . ?
C18 C19 1.42(4) . ?
C18 C21 1.50(3) . ?
C19 C20 1.39(3) . ?
C19 H19 0.9500 . ?
C20 C22 1.48(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N3' C16' 1.33(2) . ?
N3' C12' 1.37(2) . ?
N4' C20' 1.39(2) . ?
N4' C17' 1.41(3) . ?
C12' C13' 1.36(2) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.40(2) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.41(2) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.40(2) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.44(3) . ?
C17' C18' 1.43(2) . ?
C18' C19' 1.35(2) . ?
C18' C21' 1.550(19) . ?
C19' C20' 1.36(2) . ?
C19' H19' 0.9500 . ?
C20' C22' 1.48(2) . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
O1 C26 1.36(5) . ?
O1 C23' 1.449(17) . ?
O1 C26' 1.486(13) . ?
O1 C23 1.50(3) . ?
C23 C24 1.60(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.507(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.51(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C23' C24' 1.42(2) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' C25' 1.55(2) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' C26' 1.45(2) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?

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
C1 N1 C5 119.9(14) . . ?
C1 N1 Mg1 128.6(13) . . ?
C5 N1 Mg1 111.5(12) . . ?
C9 N2 C6 103.3(16) . . ?
C9 N2 Mg1 144.0(13) . . ?
C6 N2 Mg1 110.8(13) . . ?
N1 C1 C2 123.6(16) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 117.1(15) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 H2 121.5 . . ?
C4 C3 C2 120.8(14) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.9(14) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C6 116.4(14) . . ?
N1 C5 C4 118.6(14) . . ?
C6 C5 C4 124.9(15) . . ?
C7 C6 C5 129.5(17) . . ?
C7 C6 N2 112.7(17) . . ?
C5 C6 N2 117.6(16) . . ?
C7 C6 Mg1 151.7(13) . . ?
C5 C6 Mg1 76.7(10) . . ?
N2 C6 Mg1 41.2(10) . . ?
C6 C7 C8 101.1(14) . . ?
C6 C7 C10 129.4(17) . . ?
C8 C7 C10 129.5(16) . . ?
C9 C8 C7 109.9(16) . . ?
C9 C8 H8 125.1 . . ?
C7 C8 H8 125.1 . . ?
N2 C9 C8 112.9(16) . . ?
N2 C9 C11 120.0(17) . . ?
C8 C9 C11 126.9(19) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5' N1' C1' 120.0(15) . . ?
C5' N1' Mg1 113.5(12) . . ?
C1' N1' Mg1 126.6(13) . . ?
C6' N2' C9' 109.9(18) . . ?
C6' N2' Mg1 113.4(15) . . ?
C9' N2' Mg1 135.0(13) . . ?
C2' C1' N1' 122.6(15) . . ?
C2' C1' H1' 118.7 . . ?
N1' C1' H1' 118.7 . . ?
C1' C2' C3' 117.5(13) . . ?
C1' C2' H2' 121.2 . . ?
C3' C2' H2' 121.2 . . ?
C4' C3' C2' 120.1(14) . . ?
C4' C3' H3' 119.9 . . ?
C2' C3' H3' 119.9 . . ?
C3' C4' C5' 119.5(15) . . ?
C3' C4' H4' 120.3 . . ?
C5' C4' H4' 120.3 . . ?
N1' C5' C4' 120.3(16) . . ?
N1' C5' C6' 116.1(16) . . ?
C4' C5' C6' 123.6(16) . . ?
N2' C6' C5' 120.2(19) . . ?
N2' C6' C7' 106.6(19) . . ?
C5' C6' C7' 133.2(18) . . ?
C8' C7' C6' 107.8(17) . . ?
C8' C7' C10' 124.0(17) . . ?
C6' C7' C10' 127.7(17) . . ?
C7' C8' C9' 106.4(17) . . ?
C7' C8' H8' 126.8 . . ?
C9' C8' H8' 126.8 . . ?
N2' C9' C8' 108.6(17) . . ?
N2' C9' C11' 123.7(16) . . ?
C8' C9' C11' 127.6(18) . . ?
C7' C10' H10D 109.5 . . ?
C7' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C7' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C9' C11' H11D 109.5 . . ?
C9' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C9' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
N2 Mg1 N4 175.3(13) . . ?
N2 Mg1 O1 89.6(6) . . ?
N4 Mg1 O1 87.2(12) . . ?
N2 Mg1 N1 83.1(7) . . ?
N4 Mg1 N1 101.4(13) . . ?
O1 Mg1 N1 115.8(5) . . ?
O1 Mg1 N4' 93.8(5) . . ?
N2 Mg1 N3 98.4(7) . . ?
N4 Mg1 N3 79.8(14) . . ?
O1 Mg1 N3 114.6(4) . . ?
N1 Mg1 N3 129.6(6) . . ?
O1 Mg1 N2' 94.7(5) . . ?
N4' Mg1 N2' 170.8(6) . . ?
O1 Mg1 N3' 127.6(4) . . ?
N4' Mg1 N3' 78.4(7) . . ?
N2' Mg1 N3' 98.9(7) . . ?
O1 Mg1 N1' 128.2(5) . . ?
N4' Mg1 N1' 96.3(7) . . ?
N2' Mg1 N1' 75.8(7) . . ?
N3' Mg1 N1' 104.2(6) . . ?
N2 Mg1 C6 28.0(6) . . ?
N4 Mg1 C6 156.2(13) . . ?
O1 Mg1 C6 98.5(4) . . ?
N1 Mg1 C6 55.4(6) . . ?
N3 Mg1 C6 117.6(6) . . ?
C12 N3 C16 118.1(14) . . ?
C12 N3 Mg1 128.9(12) . . ?
C16 N3 Mg1 112.9(11) . . ?
C20 N4 C17 108(4) . . ?
C20 N4 Mg1 139(4) . . ?
C17 N4 Mg1 113(2) . . ?
N3 C12 C13 125.6(16) . . ?
N3 C12 H12 117.2 . . ?
C13 C12 H12 117.2 . . ?
C12 C13 C14 116.5(14) . . ?
C12 C13 H13 121.8 . . ?
C14 C13 H13 121.8 . . ?
C15 C14 C13 120.6(13) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.9(14) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N3 C16 C15 118.4(14) . . ?
N3 C16 C17 114.9(15) . . ?
C15 C16 C17 126.5(15) . . ?
N4 C17 C16 119(2) . . ?
N4 C17 C18 110(2) . . ?
C16 C17 C18 131.1(19) . . ?
C19 C18 C17 102(2) . . ?
C19 C18 C21 132(2) . . ?
C17 C18 C21 126(2) . . ?
C20 C19 C18 110(3) . . ?
C20 C19 H19 125.1 . . ?
C18 C19 H19 125.1 . . ?
N4 C20 C19 108(3) . . ?
N4 C20 C22 125(3) . . ?
C19 C20 C22 126(2) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16' N3' C12' 119.8(14) . . ?
C16' N3' Mg1 113.7(11) . . ?
C12' N3' Mg1 126.4(12) . . ?
C20' N4' C17' 106.1(18) . . ?
C20' N4' Mg1 138.4(16) . . ?
C17' N4' Mg1 112.1(12) . . ?
C13' C12' N3' 122.1(14) . . ?
C13' C12' H12' 118.9 . . ?
N3' C12' H12' 118.9 . . ?
C12' C13' C14' 118.2(14) . . ?
C12' C13' H13' 120.9 . . ?
C14' C13' H13' 120.9 . . ?
C13' C14' C15' 120.5(14) . . ?
C13' C14' H14' 119.7 . . ?
C15' C14' H14' 119.7 . . ?
C16' C15' C14' 116.5(14) . . ?
C16' C15' H15' 121.7 . . ?
C14' C15' H15' 121.7 . . ?
N3' C16' C15' 122.4(15) . . ?
N3' C16' C17' 116.6(15) . . ?
C15' C16' C17' 121.0(15) . . ?
N4' C17' C18' 106.5(16) . . ?
N4' C17' C16' 117.8(16) . . ?
C18' C17' C16' 135.6(16) . . ?
C19' C18' C17' 107.9(13) . . ?
C19' C18' C21' 126.1(13) . . ?
C17' C18' C21' 126.0(13) . . ?
C18' C19' C20' 109.1(14) . . ?
C18' C19' H19' 125.4 . . ?
C20' C19' H19' 125.4 . . ?
C19' C20' N4' 110.1(18) . . ?
C19' C20' C22' 128.8(18) . . ?
N4' C20' C22' 120.9(17) . . ?
C18' C21' H21D 109.5 . . ?
C18' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C18' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20' C22' H22D 109.5 . . ?
C20' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C20' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C23' O1 C26' 104.1(9) . . ?
C26 O1 C23 108.5(19) . . ?
C26 O1 Mg1 119.3(15) . . ?
C23' O1 Mg1 126.1(7) . . ?
C26' O1 Mg1 129.8(6) . . ?
C23 O1 Mg1 132.2(12) . . ?
O1 C23 C24 97.3(17) . . ?
O1 C23 H23A 112.3 . . ?
C24 C23 H23A 112.3 . . ?
O1 C23 H23B 112.3 . . ?
C24 C23 H23B 112.3 . . ?
H23A C23 H23B 109.9 . . ?
C25 C24 C23 103.2(15) . . ?
C25 C24 H24A 111.1 . . ?
C23 C24 H24A 111.1 . . ?
C25 C24 H24B 111.1 . . ?
C23 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
C24 C25 C26 100(2) . . ?
C24 C25 H25A 111.8 . . ?
C26 C25 H25A 111.8 . . ?
C24 C25 H25B 111.8 . . ?
C26 C25 H25B 111.8 . . ?
H25A C25 H25B 109.5 . . ?
O1 C26 C25 112(3) . . ?
O1 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
O1 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C24' C23' O1 109.8(13) . . ?
C24' C23' H23C 109.7 . . ?
O1 C23' H23C 109.7 . . ?
C24' C23' H23D 109.7 . . ?
O1 C23' H23D 109.7 . . ?
H23C C23' H23D 108.2 . . ?
C23' C24' C25' 104.1(14) . . ?
C23' C24' H24C 110.9 . . ?
C25' C24' H24C 110.9 . . ?
C23' C24' H24D 110.9 . . ?
C25' C24' H24D 110.9 . . ?
H24C C24' H24D 109.0 . . ?
C26' C25' C24' 106.6(14) . . ?
C26' C25' H25C 110.4 . . ?
C24' C25' H25C 110.4 . . ?
C26' C25' H25D 110.4 . . ?
C24' C25' H25D 110.4 . . ?
H25C C25' H25D 108.6 . . ?
C25' C26' O1 104.0(11) . . ?
C25' C26' H26C 110.9 . . ?
O1 C26' H26C 110.9 . . ?
C25' C26' H26D 110.9 . . ?
O1 C26' H26D 110.9 . . ?
H26C C26' H26D 109.0 . . ?

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
C5 N1 C1 C2 -1(3) . . . . ?
Mg1 N1 C1 C2 -178.1(13) . . . . ?
N1 C1 C2 C3 2(3) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
C1 N1 C5 C6 -176.8(16) . . . . ?
Mg1 N1 C5 C6 1(2) . . . . ?
C1 N1 C5 C4 1(3) . . . . ?
Mg1 N1 C5 C4 178.1(12) . . . . ?
C3 C4 C5 N1 -1(2) . . . . ?
C3 C4 C5 C6 175.9(17) . . . . ?
N1 C5 C6 C7 -168.3(19) . . . . ?
C4 C5 C6 C7 15(3) . . . . ?
N1 C5 C6 N2 5(3) . . . . ?
C4 C5 C6 N2 -171.8(17) . . . . ?
N1 C5 C6 Mg1 -0.6(14) . . . . ?
C4 C5 C6 Mg1 -177.7(17) . . . . ?
C9 N2 C6 C7 -2(2) . . . . ?
Mg1 N2 C6 C7 165.9(14) . . . . ?
C9 N2 C6 C5 -176.9(19) . . . . ?
Mg1 N2 C6 C5 -9(2) . . . . ?
C9 N2 C6 Mg1 -168(2) . . . . ?
C5 C6 C7 C8 177(2) . . . . ?
N2 C6 C7 C8 3(2) . . . . ?
Mg1 C6 C7 C8 23(3) . . . . ?
C5 C6 C7 C10 -4(3) . . . . ?
N2 C6 C7 C10 -178.3(19) . . . . ?
Mg1 C6 C7 C10 -159(2) . . . . ?
C6 C7 C8 C9 -3(2) . . . . ?
C10 C7 C8 C9 178(2) . . . . ?
C6 N2 C9 C8 0(3) . . . . ?
Mg1 N2 C9 C8 -161(2) . . . . ?
C6 N2 C9 C11 -176(2) . . . . ?
Mg1 N2 C9 C11 23(4) . . . . ?
C7 C8 C9 N2 2(3) . . . . ?
C7 C8 C9 C11 178(2) . . . . ?
C5' N1' C1' C2' -3(3) . . . . ?
Mg1 N1' C1' C2' 176.8(12) . . . . ?
N1' C1' C2' C3' 2(2) . . . . ?
C1' C2' C3' C4' 0(2) . . . . ?
C2' C3' C4' C5' -2(2) . . . . ?
C1' N1' C5' C4' 1(3) . . . . ?
Mg1 N1' C5' C4' -178.6(13) . . . . ?
C1' N1' C5' C6' -178.4(16) . . . . ?
Mg1 N1' C5' C6' 2(2) . . . . ?
C3' C4' C5' N1' 1(3) . . . . ?
C3' C4' C5' C6' -179.5(17) . . . . ?
C9' N2' C6' C5' -179.0(19) . . . . ?
Mg1 N2' C6' C5' -12(3) . . . . ?
C9' N2' C6' C7' 3(3) . . . . ?
Mg1 N2' C6' C7' 170.6(14) . . . . ?
N1' C5' C6' N2' 6(3) . . . . ?
C4' C5' C6' N2' -172.8(19) . . . . ?
N1' C5' C6' C7' -176(2) . . . . ?
C4' C5' C6' C7' 4(4) . . . . ?
N2' C6' C7' C8' -7(2) . . . . ?
C5' C6' C7' C8' 175(2) . . . . ?
N2' C6' C7' C10' -179(2) . . . . ?
C5' C6' C7' C10' 3(4) . . . . ?
C6' C7' C8' C9' 8(2) . . . . ?
C10' C7' C8' C9' -179.0(19) . . . . ?
C6' N2' C9' C8' 2(3) . . . . ?
Mg1 N2' C9' C8' -161.5(17) . . . . ?
C6' N2' C9' C11' 179(2) . . . . ?
Mg1 N2' C9' C11' 15(4) . . . . ?
C7' C8' C9' N2' -7(2) . . . . ?
C7' C8' C9' C11' 177(2) . . . . ?
C16 N3 C12 C13 5(3) . . . . ?
Mg1 N3 C12 C13 -172.3(13) . . . . ?
N3 C12 C13 C14 -6(3) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C13 C14 C15 C16 8(2) . . . . ?
C12 N3 C16 C15 3(2) . . . . ?
Mg1 N3 C16 C15 -179.3(12) . . . . ?
C12 N3 C16 C17 178.3(15) . . . . ?
Mg1 N3 C16 C17 -4.3(19) . . . . ?
C14 C15 C16 N3 -9(2) . . . . ?
C14 C15 C16 C17 176.3(17) . . . . ?
C20 N4 C17 C16 173(3) . . . . ?
Mg1 N4 C17 C16 -7(4) . . . . ?
C20 N4 C17 C18 -14(4) . . . . ?
Mg1 N4 C17 C18 167(2) . . . . ?
N3 C16 C17 N4 7(3) . . . . ?
C15 C16 C17 N4 -178(3) . . . . ?
N3 C16 C17 C18 -164(2) . . . . ?
C15 C16 C17 C18 11(4) . . . . ?
N4 C17 C18 C19 7(3) . . . . ?
C16 C17 C18 C19 179(2) . . . . ?
N4 C17 C18 C21 -179(3) . . . . ?
C16 C17 C18 C21 -7(4) . . . . ?
C17 C18 C19 C20 2(3) . . . . ?
C21 C18 C19 C20 -172(3) . . . . ?
C17 N4 C20 C19 15(4) . . . . ?
Mg1 N4 C20 C19 -166(4) . . . . ?
C17 N4 C20 C22 -179(3) . . . . ?
Mg1 N4 C20 C22 0(7) . . . . ?
C18 C19 C20 N4 -10(4) . . . . ?
C18 C19 C20 C22 -176(3) . . . . ?
C16' N3' C12' C13' 7(3) . . . . ?
Mg1 N3' C12' C13' -178.4(12) . . . . ?
N3' C12' C13' C14' -6(2) . . . . ?
C12' C13' C14' C15' 1(3) . . . . ?
C13' C14' C15' C16' 4(2) . . . . ?
C12' N3' C16' C15' -1(3) . . . . ?
Mg1 N3' C16' C15' -176.9(13) . . . . ?
C12' N3' C16' C17' 178.4(15) . . . . ?
Mg1 N3' C16' C17' 3(2) . . . . ?
C14' C15' C16' N3' -4(3) . . . . ?
C14' C15' C16' C17' 176.6(16) . . . . ?
C20' N4' C17' C18' 3(2) . . . . ?
Mg1 N4' C17' C18' 166.2(10) . . . . ?
C20' N4' C17' C16' -175.7(16) . . . . ?
Mg1 N4' C17' C16' -13(2) . . . . ?
N3' C16' C17' N4' 6(2) . . . . ?
C15' C16' C17' N4' -173.7(16) . . . . ?
N3' C16' C17' C18' -171.9(18) . . . . ?
C15' C16' C17' C18' 8(3) . . . . ?
N4' C17' C18' C19' -0.6(19) . . . . ?
C16' C17' C18' C19' 177.9(19) . . . . ?
N4' C17' C18' C21' 176.4(14) . . . . ?
C16' C17' C18' C21' -5(3) . . . . ?
C17' C18' C19' C20' -2(2) . . . . ?
C21' C18' C19' C20' -179.2(16) . . . . ?
C18' C19' C20' N4' 4(2) . . . . ?
C18' C19' C20' C22' 180(2) . . . . ?
C17' N4' C20' C19' -5(2) . . . . ?
Mg1 N4' C20' C19' -160.7(16) . . . . ?
C17' N4' C20' C22' 179.5(18) . . . . ?
Mg1 N4' C20' C22' 23(3) . . . . ?
C26 O1 C23 C24 35(3) . . . . ?
Mg1 O1 C23 C24 -144.2(10) . . . . ?
O1 C23 C24 C25 -42.6(19) . . . . ?
C23 C24 C25 C26 35(3) . . . . ?
C23 O1 C26 C25 -15(4) . . . . ?
Mg1 O1 C26 C25 164(2) . . . . ?
C24 C25 C26 O1 -14(4) . . . . ?
C26' O1 C23' C24' -29.9(17) . . . . ?
Mg1 O1 C23' C24' 152.6(10) . . . . ?
O1 C23' C24' C25' 13.4(19) . . . . ?
C23' C24' C25' C26' 8.6(18) . . . . ?
C24' C25' C26' O1 -26.1(15) . . . . ?
C23' O1 C26' C25' 34.0(14) . . . . ?
Mg1 O1 C26' C25' -148.5(9) . . . . ?

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.058



