# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_cm-mg08_autocm_01
_database_code_depnum_ccdc_archive 'CCDC 2313143'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H37 Mg N3'
_chemical_formula_sum            'C24 H37 Mg N3'
_chemical_formula_weight         391.87
_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 0.0181 0.0091 '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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   12.2110(3)
_cell_length_b                   11.1972(3)
_cell_length_c                   17.5444(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.866(3)
_cell_angle_gamma                90
_cell_volume                     2328.92(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12024
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      67.7880
_cell_measurement_theta_min      3.9760
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_preparation       'solvent diffusion'
_exptl_crystal_recrystallization_method 'block crystal'
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23984
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.371
_diffrn_reflns_theta_min         4.000
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -47.00   0.50    1.50    --  -40.58-165.00  84.00  126
  2  ω    -83.00  -6.00   0.50    1.50    --  -40.58 117.00 -39.00  154
  3  ω     54.00 115.00   0.50    1.50    --   40.58-165.00  84.00  122
  4  ω   -138.00 -47.00   0.50    8.00    --  -82.50-165.00  84.00  182
  5  ω   -146.00 -78.00   0.50    8.00    --  -82.50-117.00-127.00  136
  6  ω     54.00 140.00   0.50    8.00    --   96.35-165.00  84.00  172
  7  ω     33.00 110.00   0.50    8.00    --   96.35-117.00-127.00  154
  8  ω    -31.00  30.00   0.50    1.50    --  -40.58  25.00-120.00  122
  9  ω    -24.00  35.00   0.50    1.50    --  -40.58  12.00 -30.00  118
 10  ω   -108.00 -17.00   0.50    1.50    --  -40.58 -64.00  30.00  182
 11  ω    -31.00  30.00   0.50    1.50    --  -40.58  25.00-180.00  122
 12  ω   -114.00 -32.00   0.50    1.50    --  -40.58 165.00 108.00  164
 13  ω    -57.00  26.00   0.50    1.50    --  -40.58  50.00-120.00  166
 14  ω    -28.00  68.00   0.50    1.50    --   40.58 -77.00  60.00  192
 15  ω    -47.00 -15.00   0.50    8.00    --  -82.50  42.00-150.00   64
 16  ω    -68.00 -14.00   0.50    8.00    --  -82.50  59.00   0.00  108
 17  ω   -149.00 -63.00   0.50    8.00    --  -82.50 -50.00 -90.00  172
 18  ω     28.00  68.00   0.50    8.00    --   96.35 -59.00 120.00   80
 19  ω     28.00  68.00   0.50    8.00    --   96.35 -59.00 -60.00   80
 20  ω     29.00  83.00   0.50    8.00    --   96.35 -68.00 -90.00  108
 21  ω     44.00 127.00   0.50    8.00    --   96.35-145.00  30.00  166
 22  ω     81.00 167.00   0.50    8.00    --   96.35  25.00 150.00  172
 23  ω     80.00 164.00   0.50    8.00    --   96.35  42.00-120.00  168
 24  ω     28.00 105.00   0.50    8.00    --   96.35 -77.00-150.00  154
 25  ω     30.00  57.00   0.50    8.00    --   96.35 -50.00   0.00   54
 26  ω     28.00  68.00   0.50    8.00    --   96.35 -59.00-120.00   80
 27  ω     30.00  57.00   0.50    8.00    --   96.35 -50.00  90.00   54
 28  ω     83.00 164.00   0.50    8.00    --   96.35  33.00 -60.00  162
 29  ω     30.00  57.00   0.50    8.00    --   96.35 -50.00 -30.00   54
 30  ω    105.00 170.00   0.50    8.00    --   96.35  96.00 -60.00  130
 31  ω     99.00 160.00   0.50    8.00    --   96.35 117.00  60.00  122
 32  ω     83.00 164.00   0.50    8.00    --   96.35  33.00 -30.00  162
 33  ω     28.00  68.00   0.50    8.00    --   96.35 -59.00-150.00   80
 34  ω     28.00 105.00   0.50    8.00    --   96.35 -77.00-180.00  154
 35  ω     99.00 160.00   0.50    8.00    --   96.35 117.00 -39.00  122
 36  ω   -109.00 -58.00   0.50    1.50    --  -40.58 -77.00-150.00  102
 37  ω   -109.00 -14.00   0.50    1.50    --  -40.58 -77.00-120.00  190
 38  ω   -107.00 -21.00   0.50    1.50    --  -40.58 -50.00 -60.00  172
 39  ω   -108.00 -17.00   0.50    1.50    --  -40.58 -64.00  90.00  182
 40  ω   -109.00 -14.00   0.50    1.50    --  -40.58 -77.00 -60.00  190
 41  ω   -109.00 -14.00   0.50    1.50    --  -40.58 -77.00   0.00  190
 42  ω   -109.00 -14.00   0.50    1.50    --  -40.58 -77.00  90.00  190
 43  ω    -78.00   4.00   0.50    1.50    --  -40.58 104.00  90.00  164
 44  ω   -109.00 -14.00   0.50    1.50    --  -40.58 -77.00-180.00  190
 45  ω    -29.00  31.00   0.50    1.50    --   40.58 -25.00 -90.00  120
 46  ω     18.00 108.00   0.50    1.50    --   40.58  64.00-180.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3642
_reflns_number_total             4230
_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       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.043
_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)+(0.1508P)²+0.2598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1952
_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
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C16(H16), C9(H9), C10(H10), C8(H8), C14(H14)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C6(H6A,H6B,H6C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Mg01 Mg 0.36770(5) 0.23066(6) 0.58852(4) 0.0295(2) Uani 1 1 d . . . . .
N002 N 0.38320(13) 0.19643(14) 0.46984(9) 0.0309(4) Uani 1 1 d . . . . .
N003 N 0.54112(13) 0.25047(13) 0.61238(9) 0.0286(4) Uani 1 1 d . . . . .
N004 N 0.30642(13) 0.40647(14) 0.54087(9) 0.0319(4) Uani 1 1 d . . . . .
C1 C 0.57783(17) 0.23111(16) 0.54303(11) 0.0302(4) Uani 1 1 d . . . . .
C2 C 0.50312(17) 0.20702(17) 0.47428(11) 0.0327(4) Uani 1 1 d . . . . .
H2 H 0.529642 0.196839 0.428026 0.039 Uiso 1 1 calc R U . . .
C13 C 0.56550(16) 0.40072(18) 0.78574(11) 0.0320(4) Uani 1 1 d . . . . .
C17 C 0.53440(15) 0.18633(17) 0.78490(11) 0.0306(4) Uani 1 1 d . . . . .
C4 C 0.31792(17) 0.29314(18) 0.42151(11) 0.0350(5) Uani 1 1 d . . . . .
H4A H 0.236328 0.274723 0.410469 0.042 Uiso 1 1 calc R U . . .
H4B H 0.339713 0.298863 0.370798 0.042 Uiso 1 1 calc R U . . .
C11 C 0.61811(17) 0.27472(16) 0.67998(11) 0.0299(4) Uani 1 1 d . . . . .
C12 C 0.57107(16) 0.28849(17) 0.75156(11) 0.0297(4) Uani 1 1 d . . . . .
C16 C 0.49180(16) 0.19907(19) 0.85141(11) 0.0337(4) Uani 1 1 d . . . . .
H16 H 0.467044 0.130043 0.873951 0.040 Uiso 1 1 calc R U . . .
C9 C 0.77127(17) 0.26380(17) 0.61692(12) 0.0337(5) Uani 1 1 d . . . . .
H9 H 0.849661 0.268568 0.619198 0.040 Uiso 1 1 calc R U . . .
C15 C 0.48446(16) 0.30978(19) 0.88573(11) 0.0348(5) Uani 1 1 d . . . . .
C10 C 0.73145(17) 0.28530(17) 0.68619(12) 0.0333(4) Uani 1 1 d . . . . .
H10 H 0.781861 0.306094 0.734538 0.040 Uiso 1 1 calc R U . . .
C8 C 0.69818(17) 0.23695(17) 0.54880(12) 0.0332(5) Uani 1 1 d . . . . .
H8 H 0.725841 0.221499 0.503565 0.040 Uiso 1 1 calc R U . . .
C5 C 0.34101(17) 0.41071(17) 0.46483(11) 0.0343(4) Uani 1 1 d . . . . .
H5A H 0.422508 0.429245 0.475061 0.041 Uiso 1 1 calc R U . . .
H5B H 0.299109 0.475238 0.431633 0.041 Uiso 1 1 calc R U . . .
C3 C 0.34068(18) 0.07862(18) 0.43807(12) 0.0391(5) Uani 1 1 d . . . . .
H3A H 0.383462 0.015444 0.470869 0.059 Uiso 1 1 calc R U . . .
H3B H 0.349713 0.070744 0.384279 0.059 Uiso 1 1 calc R U . . .
H3C H 0.260659 0.071515 0.437975 0.059 Uiso 1 1 calc R U . . .
C14 C 0.52188(16) 0.40899(18) 0.85261(11) 0.0345(4) Uani 1 1 d . . . . .
H14 H 0.517973 0.485063 0.875788 0.041 Uiso 1 1 calc R U . . .
C21 C 0.24816(17) 0.12006(18) 0.62478(12) 0.0364(5) Uani 1 1 d . . . . .
H21A H 0.175791 0.129512 0.585209 0.044 Uiso 1 1 calc R U . . .
H21B H 0.272689 0.036475 0.620897 0.044 Uiso 1 1 calc R U . . .
C7 C 0.36290(19) 0.50349(18) 0.59215(12) 0.0393(5) Uani 1 1 d . . . . .
H7A H 0.337941 0.502917 0.641233 0.059 Uiso 1 1 calc R U . . .
H7B H 0.343574 0.580343 0.565596 0.059 Uiso 1 1 calc R U . . .
H7C H 0.444763 0.491804 0.603735 0.059 Uiso 1 1 calc R U . . .
C20 C 0.60758(18) 0.51320(18) 0.75483(12) 0.0368(5) Uani 1 1 d . . . . .
H20A H 0.679883 0.536550 0.789504 0.055 Uiso 1 1 calc R U . . .
H20B H 0.552492 0.577405 0.753068 0.055 Uiso 1 1 calc R U . . .
H20C H 0.617698 0.498672 0.701864 0.055 Uiso 1 1 calc R U . . .
C18 C 0.54609(18) 0.06259(18) 0.75297(12) 0.0377(5) Uani 1 1 d . . . . .
H18A H 0.488892 0.051323 0.703748 0.057 Uiso 1 1 calc R U . . .
H18B H 0.535544 0.002657 0.791291 0.057 Uiso 1 1 calc R U . . .
H18C H 0.621397 0.053688 0.743208 0.057 Uiso 1 1 calc R U . . .
C22 C 0.22207(18) 0.13341(18) 0.70547(12) 0.0381(5) Uani 1 1 d . . . . .
H22A H 0.157146 0.081712 0.707717 0.046 Uiso 1 1 calc R U . . .
H22B H 0.287856 0.105566 0.746307 0.046 Uiso 1 1 calc R U . . .
C19 C 0.43936(18) 0.3218(2) 0.95858(12) 0.0435(5) Uani 1 1 d . . . . .
H19A H 0.413183 0.243735 0.972252 0.065 Uiso 1 1 calc R U . . .
H19B H 0.376324 0.378418 0.948459 0.065 Uiso 1 1 calc R U . . .
H19C H 0.499363 0.351008 1.002179 0.065 Uiso 1 1 calc R U . . .
C6 C 0.18340(17) 0.4217(2) 0.52655(12) 0.0401(5) Uani 1 1 d . . . . .
H6A H 0.145405 0.355523 0.494197 0.060 Uiso 1 1 calc R U . . .
H6B H 0.161327 0.497403 0.499136 0.060 Uiso 1 1 calc R U . . .
H6C H 0.161602 0.422315 0.576795 0.060 Uiso 1 1 calc R U . . .
C23 C 0.1949(2) 0.2614(2) 0.72348(14) 0.0446(5) Uani 1 1 d . . . . .
H23A H 0.261541 0.311970 0.723907 0.053 Uiso 1 1 calc R U . . .
H23B H 0.132188 0.290529 0.680711 0.053 Uiso 1 1 calc R U . . .
C24 C 0.1621(2) 0.2770(2) 0.80119(15) 0.0485(6) Uani 1 1 d . . . . .
H24A H 0.093863 0.230571 0.800470 0.073 Uiso 1 1 calc R U . . .
H24B H 0.147685 0.361641 0.809121 0.073 Uiso 1 1 calc R U . . .
H24C H 0.223743 0.248844 0.844089 0.073 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
Mg01 N002 2.1695(17) . ?
Mg01 N003 2.0699(17) . ?
Mg01 N004 2.1987(17) . ?
Mg01 C1 2.864(2) . ?
Mg01 C21 2.125(2) . ?
N002 C2 1.452(2) . ?
N002 C4 1.484(3) . ?
N002 C3 1.477(3) . ?
N003 C1 1.411(2) . ?
N003 C11 1.353(3) . ?
N004 C5 1.493(2) . ?
N004 C7 1.472(3) . ?
N004 C6 1.472(2) . ?
C1 C2 1.354(3) . ?
C1 C8 1.450(3) . ?
C2 H2 0.9500 . ?
C13 C12 1.401(3) . ?
C13 C14 1.403(3) . ?
C13 C20 1.509(3) . ?
C17 C12 1.406(3) . ?
C17 C16 1.394(3) . ?
C17 C18 1.514(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.512(3) . ?
C11 C12 1.509(2) . ?
C11 C10 1.367(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.433(3) . ?
C9 C8 1.343(3) . ?
C15 C14 1.381(3) . ?
C15 C19 1.514(3) . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C14 H14 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.531(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.522(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.520(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
N002 Mg01 N004 83.88(6) . . ?
N002 Mg01 C1 56.14(6) . . ?
N003 Mg01 N002 83.84(6) . . ?
N003 Mg01 N004 102.67(6) . . ?
N003 Mg01 C1 27.70(6) . . ?
N003 Mg01 C21 138.15(8) . . ?
N004 Mg01 C1 97.96(6) . . ?
C21 Mg01 N002 114.12(7) . . ?
C21 Mg01 N004 116.11(8) . . ?
C21 Mg01 C1 144.11(7) . . ?
C2 N002 Mg01 104.65(11) . . ?
C2 N002 C4 111.57(15) . . ?
C2 N002 C3 110.60(15) . . ?
C4 N002 Mg01 105.12(11) . . ?
C3 N002 Mg01 114.60(12) . . ?
C3 N002 C4 110.11(15) . . ?
C1 N003 Mg01 109.29(12) . . ?
C11 N003 Mg01 131.39(13) . . ?
C11 N003 C1 119.30(16) . . ?
C5 N004 Mg01 102.99(11) . . ?
C7 N004 Mg01 111.19(12) . . ?
C7 N004 C5 109.33(14) . . ?
C7 N004 C6 109.15(15) . . ?
C6 N004 Mg01 114.13(12) . . ?
C6 N004 C5 109.83(15) . . ?
N003 C1 C8 117.32(17) . . ?
C2 C1 N003 120.90(17) . . ?
C2 C1 C8 121.77(17) . . ?
N002 C2 H2 119.3 . . ?
C1 C2 N002 121.30(16) . . ?
C1 C2 H2 119.3 . . ?
C12 C13 C14 118.96(17) . . ?
C12 C13 C20 122.63(16) . . ?
C14 C13 C20 118.39(17) . . ?
C12 C17 C18 121.54(16) . . ?
C16 C17 C12 119.00(18) . . ?
C16 C17 C18 119.37(17) . . ?
N002 C4 H4A 109.7 . . ?
N002 C4 H4B 109.7 . . ?
N002 C4 C5 109.76(16) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
N003 C11 C12 115.29(16) . . ?
N003 C11 C10 124.39(17) . . ?
C10 C11 C12 120.32(17) . . ?
C13 C12 C17 119.92(17) . . ?
C13 C12 C11 121.00(16) . . ?
C17 C12 C11 119.07(16) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 C17 121.97(18) . . ?
C15 C16 H16 119.0 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.26(18) . . ?
C16 C15 C19 121.27(19) . . ?
C14 C15 C16 118.21(17) . . ?
C14 C15 C19 120.51(19) . . ?
C11 C10 C9 117.42(18) . . ?
C11 C10 H10 121.3 . . ?
C9 C10 H10 121.3 . . ?
C1 C8 H8 119.4 . . ?
C9 C8 C1 121.23(17) . . ?
C9 C8 H8 119.4 . . ?
N004 C5 C4 111.26(15) . . ?
N004 C5 H5A 109.4 . . ?
N004 C5 H5B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N002 C3 H3A 109.5 . . ?
N002 C3 H3B 109.5 . . ?
N002 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.93(18) . . ?
C15 C14 H14 119.0 . . ?
Mg01 C21 H21A 106.8 . . ?
Mg01 C21 H21B 106.8 . . ?
H21A C21 H21B 106.7 . . ?
C22 C21 Mg01 122.01(14) . . ?
C22 C21 H21A 106.8 . . ?
C22 C21 H21B 106.8 . . ?
N004 C7 H7A 109.5 . . ?
N004 C7 H7B 109.5 . . ?
N004 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 C21 112.84(17) . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N004 C6 H6A 109.5 . . ?
N004 C6 H6B 109.5 . . ?
N004 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 C22 114.32(18) . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
Mg01 N002 C2 C1 1.2(2) . . . . ?
Mg01 N002 C4 C5 41.96(17) . . . . ?
Mg01 N003 C1 C2 1.6(2) . . . . ?
Mg01 N003 C1 C8 -177.82(13) . . . . ?
Mg01 N003 C11 C12 0.9(2) . . . . ?
Mg01 N003 C11 C10 -179.90(15) . . . . ?
Mg01 N004 C5 C4 42.98(17) . . . . ?
Mg01 C21 C22 C23 50.9(2) . . . . ?
N002 C4 C5 N004 -60.8(2) . . . . ?
N003 C1 C2 N002 -2.0(3) . . . . ?
N003 C1 C8 C9 -2.2(3) . . . . ?
N003 C11 C12 C13 -108.1(2) . . . . ?
N003 C11 C12 C17 73.1(2) . . . . ?
N003 C11 C10 C9 -3.0(3) . . . . ?
C1 N003 C11 C12 -177.34(15) . . . . ?
C1 N003 C11 C10 1.8(3) . . . . ?
C2 N002 C4 C5 -70.90(19) . . . . ?
C2 C1 C8 C9 178.35(19) . . . . ?
C17 C16 C15 C14 -0.6(3) . . . . ?
C17 C16 C15 C19 -179.21(17) . . . . ?
C4 N002 C2 C1 114.4(2) . . . . ?
C11 N003 C1 C2 -179.79(17) . . . . ?
C11 N003 C1 C8 0.8(2) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C12 C17 C16 C15 0.0(3) . . . . ?
C12 C11 C10 C9 176.18(16) . . . . ?
C16 C17 C12 C13 0.6(3) . . . . ?
C16 C17 C12 C11 179.49(16) . . . . ?
C16 C15 C14 C13 0.6(3) . . . . ?
C10 C11 C12 C13 72.7(2) . . . . ?
C10 C11 C12 C17 -106.1(2) . . . . ?
C10 C9 C8 C1 1.1(3) . . . . ?
C8 C1 C2 N002 177.38(17) . . . . ?
C8 C9 C10 C11 1.4(3) . . . . ?
C3 N002 C2 C1 -122.72(19) . . . . ?
C3 N002 C4 C5 165.90(16) . . . . ?
C14 C13 C12 C17 -0.7(3) . . . . ?
C14 C13 C12 C11 -179.52(17) . . . . ?
C21 C22 C23 C24 176.76(19) . . . . ?
C7 N004 C5 C4 161.28(17) . . . . ?
C20 C13 C12 C17 177.57(18) . . . . ?
C20 C13 C12 C11 -1.2(3) . . . . ?
C20 C13 C14 C15 -178.26(18) . . . . ?
C18 C17 C12 C13 -175.93(17) . . . . ?
C18 C17 C12 C11 2.9(3) . . . . ?
C18 C17 C16 C15 176.68(18) . . . . ?
C19 C15 C14 C13 179.16(18) . . . . ?
C6 N004 C5 C4 -79.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_dm_cmmghbenz_auto
_database_code_depnum_ccdc_archive 'CCDC 2313153'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_dm_cmmghbenz_auto   
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.85 Report
RESPONSE: It may be due to the presence of heavier Iodine atom.
;
# end Validation Reply Form
_audit_creation_date             2024-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H38 I Mg N5, 1[C4H8O]'
_chemical_formula_sum            'C33 H46 I Mg N5 O'
_chemical_formula_weight         679.96
_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 0.0181 0.0091 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.2666(2)
_cell_length_b                   21.1640(3)
_cell_length_c                   15.6557(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.939(2)
_cell_angle_gamma                90
_cell_volume                     3571.09(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22983
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      68.0330
_cell_measurement_theta_min      3.5960
_shelx_estimated_absorpt_T_max   0.449
_shelx_estimated_absorpt_T_min   0.368
_exptl_absorpt_coefficient_mu    7.446
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.128
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41954
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.333
_diffrn_reflns_theta_min         3.615
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00   0.00   0.50    1.24    --  -40.58 109.00 -62.00  158
  2  ω     22.00  80.00   0.50    1.24    --   40.58-109.00-158.00  116
  3  ω   -150.00 -81.00   0.50    4.97    --  -82.50-109.00-158.00  138
  4  ω    -82.00 -15.00   0.50    4.97    --  -82.50 109.00 -62.00  134
  5  ω     29.00 108.00   0.50    4.97    --   96.35-109.00-158.00  158
  6  ω    103.00 164.00   0.50    4.97    --   96.35 109.00 -62.00  122
  7  ω    -24.00  35.00   0.50    1.24    --  -40.58  12.00-120.00  118
  8  ω    -31.00  30.00   0.50    1.24    --  -40.58  25.00   0.00  122
  9  ω    -43.00  26.00   0.50    1.24    --  -40.58  38.00 -60.00  138
 10  ω   -107.00 -21.00   0.50    1.24    --  -40.58 -50.00-180.00  172
 11  ω    -24.00  35.00   0.50    1.24    --  -40.58  12.00 120.00  118
 12  ω     41.00 100.00   0.50    1.24    --   40.58-138.00-120.00  118
 13  ω     41.00 100.00   0.50    1.24    --   40.58-138.00 120.00  118
 14  ω    -35.00  24.00   0.50    1.24    --   40.58 -12.00  90.00  118
 15  ω    -47.00 -15.00   0.50    4.97    --  -82.50  42.00  90.00   64
 16  ω    -57.00 -16.00   0.50    4.97    --  -82.50  50.00-120.00   82
 17  ω   -149.00 -63.00   0.50    4.97    --  -82.50 -50.00-120.00  172
 18  ω    -47.00 -15.00   0.50    4.97    --  -82.50  42.00 -30.00   64
 19  ω     29.00  83.00   0.50    4.97    --   96.35 -68.00 -90.00  108
 20  ω     83.00 164.00   0.50    4.97    --   96.35  33.00 120.00  162
 21  ω     30.00  57.00   0.50    4.97    --   96.35 -50.00  60.00   54
 22  ω     81.00 165.00   0.50    4.97    --   96.35 145.00  90.00  168
 23  ω     30.00  57.00   0.50    4.97    --   96.35 -50.00 -90.00   54
 24  ω     29.00  83.00   0.50    4.97    --   96.35 -68.00-120.00  108
 25  ω     30.00  57.00   0.50    4.97    --   96.35 -50.00  90.00   54
 26  ω     26.00 127.00   0.50    4.97    --   96.35 -87.00-150.00  202
 27  ω     33.00 110.00   0.50    4.97    --   96.35-117.00 -90.00  154
 28  ω     81.00 167.00   0.50    4.97    --   96.35  25.00 -60.00  172
 29  ω     71.00 170.00   0.50    4.97    --   96.35  17.00-120.00  198
 30  ω     30.00  57.00   0.50    4.97    --   96.35 -50.00-180.00   54
 31  ω     70.00 165.00   0.50    4.97    --   96.35  77.00  30.00  190
 32  ω     30.00  57.00   0.50    4.97    --   96.35 -50.00 -30.00   54
 33  ω     28.00  68.00   0.50    4.97    --   96.35 -59.00 120.00   80
 34  ω     30.00  57.00   0.50    4.97    --   96.35 -50.00-120.00   54
 35  ω     30.00  57.00   0.50    4.97    --   96.35 -50.00 -60.00   54
 36  ω   -107.00 -21.00   0.50    1.24    --  -40.58 -50.00 -30.00  172
 37  ω   -108.00 -17.00   0.50    1.24    --  -40.58 -64.00 -90.00  182
 38  ω   -109.00 -14.00   0.50    1.24    --  -40.58 -77.00  60.00  190
 39  ω   -109.00 -14.00   0.50    1.24    --  -40.58 -77.00 150.00  190
 40  ω   -108.00 -17.00   0.50    1.24    --  -40.58 -64.00  90.00  182
 41  ω   -109.00 -14.00   0.50    1.24    --  -40.58 -77.00-150.00  190
 42  ω   -109.00 -14.00   0.50    1.24    --  -40.58 -77.00 -30.00  190
 43  ω   -109.00 -14.00   0.50    1.24    --  -40.58 -77.00  30.00  190
 44  ω   -109.00 -14.00   0.50    1.24    --  -40.58 -77.00 -90.00  190
 45  ω   -109.00 -14.00   0.50    1.24    --  -40.58 -77.00  90.00  190
 46  ω    -96.00 -19.00   0.50    1.24    --  -40.58 138.00  30.00  154
 47  ω     72.00 164.00   0.50    4.97    --   96.35  68.00 150.00  184
 48  ω     28.00 105.00   0.50    4.97    --   96.35 -77.00  30.00  154
 49  ω     70.00 121.00   0.50    4.97    --   96.35  77.00  60.00  102
 50  ω     80.00 164.00   0.50    4.97    --   96.35  42.00   0.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5601
_reflns_number_total             6464
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.916
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1090P)²+1.5465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1516
_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
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C28(H28), C27(H27), C25(H25), C8(H8), C10(H10), C26(H26), C9(H9),
 C18(H18), C15(H15)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C),
 C5(H5A,H5B,H5C), C20(H20A,H20B,H20C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I1 I 0.21924(2) 0.53505(2) 0.54899(2) 0.06064(14) Uani 1 1 d . . . . .
Mg02 Mg 0.17863(10) 0.63587(5) 0.43296(7) 0.0461(3) Uani 1 1 d . . . . .
N4 N 0.3153(3) 0.68324(14) 0.29071(18) 0.0472(6) Uani 1 1 d . . . . .
N1 N 0.2360(3) 0.72453(14) 0.49365(18) 0.0488(6) Uani 1 1 d . . . . .
N5 N 0.4095(3) 0.59809(13) 0.34941(17) 0.0438(6) Uani 1 1 d . . . . .
N2 N -0.0021(3) 0.67619(16) 0.4382(2) 0.0548(7) Uani 1 1 d . . . . .
N3 N 0.0372(3) 0.59385(15) 0.3031(2) 0.0539(7) Uani 1 1 d . . . . .
C7 C 0.1379(4) 0.76662(18) 0.4586(2) 0.0533(8) Uani 1 1 d . . . . .
C29 C 0.4012(3) 0.66994(17) 0.2447(2) 0.0497(8) Uani 1 1 d . . . . .
C23 C 0.4559(4) 0.54528(17) 0.4106(2) 0.0514(8) Uani 1 1 d . . . . .
H23A H 0.536242 0.556632 0.452382 0.077 Uiso 1 1 calc R U . . .
H23B H 0.465734 0.507911 0.376322 0.077 Uiso 1 1 calc R U . . .
H23C H 0.396645 0.535992 0.443968 0.077 Uiso 1 1 calc R U . . .
C21 C 0.3188(3) 0.63854(15) 0.3541(2) 0.0439(7) Uani 1 1 d . . . . .
C1 C 0.0215(4) 0.7425(2) 0.4257(3) 0.0588(9) Uani 1 1 d . . . . .
H1 H -0.044722 0.769127 0.394301 0.071 Uiso 1 1 calc R U . . .
C11 C 0.3530(4) 0.74876(19) 0.5309(2) 0.0546(8) Uani 1 1 d . . . . .
C24 C 0.4627(3) 0.61536(17) 0.2828(2) 0.0483(7) Uani 1 1 d . . . . .
C12 C 0.4489(4) 0.70269(19) 0.5792(3) 0.0584(9) Uani 1 1 d . . . . .
C28 C 0.4297(4) 0.7006(2) 0.1743(2) 0.0573(9) Uani 1 1 d . . . . .
H28 H 0.388611 0.738288 0.148687 0.069 Uiso 1 1 calc R U . . .
C27 C 0.5213(4) 0.6730(2) 0.1439(3) 0.0660(11) Uani 1 1 d . . . . .
H27 H 0.542920 0.691954 0.095507 0.079 Uiso 1 1 calc R U . . .
C25 C 0.5554(4) 0.5882(2) 0.2531(2) 0.0558(9) Uani 1 1 d . . . . .
H25 H 0.597944 0.551050 0.279556 0.067 Uiso 1 1 calc R U . . .
C22 C 0.2358(4) 0.73864(18) 0.2732(3) 0.0551(8) Uani 1 1 d . . . . .
H22A H 0.285708 0.776389 0.295285 0.083 Uiso 1 1 calc R U . . .
H22B H 0.171689 0.734263 0.303700 0.083 Uiso 1 1 calc R U . . .
H22C H 0.196530 0.742648 0.208768 0.083 Uiso 1 1 calc R U . . .
C19 C 0.5530(4) 0.6879(2) 0.5515(3) 0.0658(11) Uani 1 1 d . . . . .
C6 C 0.0776(4) 0.5875(2) 0.2212(3) 0.0610(9) Uani 1 1 d . . . . .
H6A H 0.098234 0.629347 0.202621 0.092 Uiso 1 1 calc R U . . .
H6B H 0.010361 0.568931 0.173283 0.092 Uiso 1 1 calc R U . . .
H6C H 0.150863 0.560202 0.233630 0.092 Uiso 1 1 calc R U . . .
C8 C 0.1653(5) 0.8332(2) 0.4581(3) 0.0639(10) Uani 1 1 d . . . . .
H8 H 0.100232 0.862303 0.433435 0.077 Uiso 1 1 calc R U . . .
C10 C 0.3795(4) 0.8115(2) 0.5313(3) 0.0636(10) Uani 1 1 d . . . . .
H10 H 0.461755 0.826256 0.557306 0.076 Uiso 1 1 calc R U . . .
C26 C 0.5823(4) 0.6185(2) 0.1822(3) 0.0638(10) Uani 1 1 d . . . . .
H26 H 0.644614 0.601304 0.159231 0.077 Uiso 1 1 calc R U . . .
C13 C 0.4358(4) 0.6754(2) 0.6583(3) 0.0640(10) Uani 1 1 d . . . . .
C2 C -0.0296(4) 0.6666(2) 0.5239(3) 0.0649(10) Uani 1 1 d . . . . .
H2A H -0.037528 0.621273 0.533855 0.097 Uiso 1 1 calc R U . . .
H2B H -0.107436 0.687951 0.522042 0.097 Uiso 1 1 calc R U . . .
H2C H 0.037986 0.684148 0.572537 0.097 Uiso 1 1 calc R U . . .
C3 C -0.1070(4) 0.6528(2) 0.3646(3) 0.0665(11) Uani 1 1 d . . . . .
H3A H -0.174127 0.684769 0.350364 0.080 Uiso 1 1 calc R U . . .
H3B H -0.140172 0.613646 0.383593 0.080 Uiso 1 1 calc R U . . .
C5 C -0.0030(5) 0.5305(2) 0.3209(3) 0.0731(13) Uani 1 1 d . . . . .
H5A H 0.068008 0.501638 0.334520 0.110 Uiso 1 1 calc R U . . .
H5B H -0.067205 0.515290 0.268173 0.110 Uiso 1 1 calc R U . . .
H5C H -0.036746 0.532370 0.371906 0.110 Uiso 1 1 calc R U . . .
C9 C 0.2821(5) 0.8545(2) 0.4923(3) 0.0687(11) Uani 1 1 d . . . . .
H9 H 0.299394 0.898303 0.490331 0.082 Uiso 1 1 calc R U . . .
C20 C 0.5766(5) 0.7179(3) 0.4714(3) 0.0782(14) Uani 1 1 d . . . . .
H20A H 0.497806 0.731963 0.430138 0.117 Uiso 1 1 calc R U . . .
H20B H 0.615727 0.687096 0.441447 0.117 Uiso 1 1 calc R U . . .
H20C H 0.631779 0.754309 0.490322 0.117 Uiso 1 1 calc R U . . .
C14 C 0.3270(4) 0.6914(2) 0.6928(3) 0.0704(11) Uani 1 1 d . . . . .
H14A H 0.298376 0.734401 0.674320 0.106 Uiso 1 1 calc R U . . .
H14B H 0.352826 0.688738 0.758078 0.106 Uiso 1 1 calc R U . . .
H14C H 0.259324 0.661463 0.668145 0.106 Uiso 1 1 calc R U . . .
C4 C -0.0670(4) 0.6395(2) 0.2818(3) 0.0682(11) Uani 1 1 d . . . . .
H4A H -0.137687 0.621948 0.234354 0.082 Uiso 1 1 calc R U . . .
H4B H -0.040751 0.679309 0.259521 0.082 Uiso 1 1 calc R U . . .
C18 C 0.6396(4) 0.6442(2) 0.6037(4) 0.0781(14) Uani 1 1 d . . . . .
H18 H 0.709159 0.632455 0.584568 0.094 Uiso 1 1 calc R U . . .
C15 C 0.5256(5) 0.6340(2) 0.7076(3) 0.0778(13) Uani 1 1 d . . . . .
H15 H 0.515929 0.616554 0.761072 0.093 Uiso 1 1 calc R U . . .
C16 C 0.6264(5) 0.6177(2) 0.6821(4) 0.0823(15) Uani 1 1 d . . . . .
C17 C 0.7233(6) 0.5729(3) 0.7373(5) 0.113(2) Uani 1 1 d . . . . .
H17A H 0.683540 0.533265 0.746140 0.170 Uiso 1 1 calc R U . . .
H17B H 0.763779 0.592166 0.795487 0.170 Uiso 1 1 calc R U . . .
H17C H 0.785474 0.564323 0.706178 0.170 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
I1 Mg02 2.7528(11) . ?
Mg02 N1 2.117(3) . ?
Mg02 N2 2.231(3) . ?
Mg02 N3 2.362(3) . ?
Mg02 C7 2.852(4) . ?
Mg02 C21 2.272(3) . ?
Mg02 C1 2.849(4) . ?
N4 C29 1.394(4) . ?
N4 C21 1.363(4) . ?
N4 C22 1.452(5) . ?
N1 C7 1.402(5) . ?
N1 C11 1.375(5) . ?
N5 C23 1.465(4) . ?
N5 C21 1.351(4) . ?
N5 C24 1.395(4) . ?
N2 C1 1.451(5) . ?
N2 C2 1.475(5) . ?
N2 C3 1.476(5) . ?
N3 C6 1.486(5) . ?
N3 C5 1.467(5) . ?
N3 C4 1.481(5) . ?
C7 C1 1.361(6) . ?
C7 C8 1.443(6) . ?
C29 C24 1.389(5) . ?
C29 C28 1.394(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C1 H1 0.9500 . ?
C11 C12 1.489(6) . ?
C11 C10 1.360(6) . ?
C24 C25 1.386(5) . ?
C12 C19 1.399(6) . ?
C12 C13 1.412(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.385(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.387(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 C20 1.496(7) . ?
C19 C18 1.418(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.346(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.419(7) . ?
C26 H26 0.9500 . ?
C13 C14 1.515(7) . ?
C13 C15 1.390(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 H9 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C16 1.396(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.353(8) . ?
C16 C17 1.513(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
I1 Mg02 C7 131.43(8) . . ?
I1 Mg02 C1 128.46(9) . . ?
N1 Mg02 I1 114.86(9) . . ?
N1 Mg02 N2 78.88(12) . . ?
N1 Mg02 N3 139.58(12) . . ?
N1 Mg02 C7 28.10(11) . . ?
N1 Mg02 C21 92.99(12) . . ?
N1 Mg02 C1 54.65(12) . . ?
N2 Mg02 I1 104.48(9) . . ?
N2 Mg02 N3 77.41(12) . . ?
N2 Mg02 C7 55.78(12) . . ?
N2 Mg02 C21 142.87(13) . . ?
N2 Mg02 C1 30.19(12) . . ?
N3 Mg02 I1 102.54(9) . . ?
N3 Mg02 C7 112.99(12) . . ?
N3 Mg02 C1 90.47(12) . . ?
C21 Mg02 I1 111.70(9) . . ?
C21 Mg02 N3 86.72(12) . . ?
C21 Mg02 C7 102.61(12) . . ?
C21 Mg02 C1 118.75(13) . . ?
C1 Mg02 C7 27.62(12) . . ?
C29 N4 C22 123.3(3) . . ?
C21 N4 C29 111.0(3) . . ?
C21 N4 C22 125.7(3) . . ?
C7 N1 Mg02 106.5(2) . . ?
C11 N1 Mg02 130.6(3) . . ?
C11 N1 C7 118.6(3) . . ?
C21 N5 C23 125.4(3) . . ?
C21 N5 C24 111.8(3) . . ?
C24 N5 C23 122.7(3) . . ?
C1 N2 Mg02 99.2(2) . . ?
C1 N2 C2 110.6(3) . . ?
C1 N2 C3 110.8(3) . . ?
C2 N2 Mg02 114.6(3) . . ?
C3 N2 Mg02 112.0(2) . . ?
C3 N2 C2 109.3(3) . . ?
C6 N3 Mg02 118.5(2) . . ?
C5 N3 Mg02 110.4(3) . . ?
C5 N3 C6 105.7(3) . . ?
C5 N3 C4 111.7(4) . . ?
C4 N3 Mg02 103.9(2) . . ?
C4 N3 C6 106.7(3) . . ?
N1 C7 C8 118.4(4) . . ?
C1 C7 N1 118.2(3) . . ?
C1 C7 C8 123.3(4) . . ?
N4 C29 C28 132.0(3) . . ?
C24 C29 N4 106.3(3) . . ?
C24 C29 C28 121.7(3) . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C21 Mg02 122.4(2) . . ?
N5 C21 Mg02 132.1(2) . . ?
N5 C21 N4 105.2(3) . . ?
N2 C1 H1 119.8 . . ?
C7 C1 N2 120.4(4) . . ?
C7 C1 H1 119.8 . . ?
N1 C11 C12 115.8(3) . . ?
C10 C11 N1 123.2(4) . . ?
C10 C11 C12 120.7(4) . . ?
C29 C24 N5 105.6(3) . . ?
C25 C24 N5 132.2(3) . . ?
C25 C24 C29 122.1(3) . . ?
C19 C12 C11 122.6(4) . . ?
C19 C12 C13 119.5(4) . . ?
C13 C12 C11 117.9(4) . . ?
C29 C28 H28 121.9 . . ?
C27 C28 C29 116.2(4) . . ?
C27 C28 H28 121.9 . . ?
C28 C27 H27 119.1 . . ?
C28 C27 C26 121.8(4) . . ?
C26 C27 H27 119.1 . . ?
C24 C25 H25 122.1 . . ?
C24 C25 C26 115.9(4) . . ?
C26 C25 H25 122.1 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C19 C20 122.3(4) . . ?
C12 C19 C18 117.7(5) . . ?
C18 C19 C20 119.9(4) . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.8(4) . . ?
C9 C10 H10 120.6 . . ?
C27 C26 C25 122.3(4) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C12 C13 C14 121.5(4) . . ?
C15 C13 C12 120.0(5) . . ?
C15 C13 C14 118.5(4) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
N2 C3 C4 111.1(3) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C4 C3 110.1(4) . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
C19 C18 H18 118.8 . . ?
C16 C18 C19 122.5(5) . . ?
C16 C18 H18 118.8 . . ?
C13 C15 H15 118.9 . . ?
C16 C15 C13 122.3(5) . . ?
C16 C15 H15 118.9 . . ?
C18 C16 C17 120.6(6) . . ?
C15 C16 C18 118.1(5) . . ?
C15 C16 C17 121.3(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
Mg02 N1 C7 C1 24.0(4) . . . . ?
Mg02 N1 C7 C8 -155.2(3) . . . . ?
Mg02 N1 C11 C12 -36.0(4) . . . . ?
Mg02 N1 C11 C10 149.7(3) . . . . ?
Mg02 N2 C1 C7 -33.3(4) . . . . ?
Mg02 N2 C3 C4 -31.3(5) . . . . ?
Mg02 N3 C4 C3 -49.4(4) . . . . ?
N4 C29 C24 N5 0.6(4) . . . . ?
N4 C29 C24 C25 179.9(3) . . . . ?
N4 C29 C28 C27 -179.2(4) . . . . ?
N1 C7 C1 N2 8.6(5) . . . . ?
N1 C7 C8 C9 -1.4(5) . . . . ?
N1 C11 C12 C19 116.3(4) . . . . ?
N1 C11 C12 C13 -66.5(4) . . . . ?
N1 C11 C10 C9 0.5(6) . . . . ?
N5 C24 C25 C26 178.4(4) . . . . ?
N2 C3 C4 N3 56.6(5) . . . . ?
C7 N1 C11 C12 170.9(3) . . . . ?
C7 N1 C11 C10 -3.5(5) . . . . ?
C7 C8 C9 C10 -1.5(6) . . . . ?
C29 N4 C21 Mg02 -172.6(2) . . . . ?
C29 N4 C21 N5 1.6(4) . . . . ?
C29 C24 C25 C26 -0.6(6) . . . . ?
C29 C28 C27 C26 -0.9(6) . . . . ?
C23 N5 C21 Mg02 -12.6(5) . . . . ?
C23 N5 C21 N4 173.9(3) . . . . ?
C23 N5 C24 C29 -174.9(3) . . . . ?
C23 N5 C24 C25 6.0(6) . . . . ?
C21 N4 C29 C24 -1.5(4) . . . . ?
C21 N4 C29 C28 178.6(4) . . . . ?
C21 N5 C24 C29 0.4(4) . . . . ?
C21 N5 C24 C25 -178.8(4) . . . . ?
C1 N2 C3 C4 78.4(4) . . . . ?
C1 C7 C8 C9 179.4(4) . . . . ?
C11 N1 C7 C1 -177.0(3) . . . . ?
C11 N1 C7 C8 3.8(5) . . . . ?
C11 C12 C19 C20 0.8(6) . . . . ?
C11 C12 C19 C18 178.8(4) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C11 C12 C13 C15 -177.5(4) . . . . ?
C11 C10 C9 C8 2.0(6) . . . . ?
C24 N5 C21 Mg02 172.3(2) . . . . ?
C24 N5 C21 N4 -1.2(4) . . . . ?
C24 C29 C28 C27 0.9(6) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
C12 C11 C10 C9 -173.5(4) . . . . ?
C12 C19 C18 C16 -2.2(6) . . . . ?
C12 C13 C15 C16 -0.8(7) . . . . ?
C28 C29 C24 N5 -179.4(3) . . . . ?
C28 C29 C24 C25 -0.2(6) . . . . ?
C28 C27 C26 C25 0.1(7) . . . . ?
C22 N4 C29 C24 177.2(3) . . . . ?
C22 N4 C29 C28 -2.7(6) . . . . ?
C22 N4 C21 Mg02 8.7(5) . . . . ?
C22 N4 C21 N5 -177.0(3) . . . . ?
C19 C12 C13 C14 178.2(4) . . . . ?
C19 C12 C13 C15 -0.3(6) . . . . ?
C19 C18 C16 C15 1.1(7) . . . . ?
C19 C18 C16 C17 -178.0(4) . . . . ?
C6 N3 C4 C3 -175.3(4) . . . . ?
C8 C7 C1 N2 -172.3(3) . . . . ?
C10 C11 C12 C19 -69.2(5) . . . . ?
C10 C11 C12 C13 107.9(4) . . . . ?
C13 C12 C19 C20 -176.3(4) . . . . ?
C13 C12 C19 C18 1.8(5) . . . . ?
C13 C15 C16 C18 0.4(7) . . . . ?
C13 C15 C16 C17 179.5(5) . . . . ?
C2 N2 C1 C7 87.5(4) . . . . ?
C2 N2 C3 C4 -159.5(4) . . . . ?
C3 N2 C1 C7 -151.2(3) . . . . ?
C5 N3 C4 C3 69.6(5) . . . . ?
C20 C19 C18 C16 175.9(4) . . . . ?
C14 C13 C15 C16 -179.3(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 154 electrons were 
found in a volume of 998Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C4H8O] per Formula Unit 
which account for 160 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.554 0.000 0.500 498.5 76.8 '2 THF'
2 -0.296 0.500 0.000 498.5 76.8 '2 THF'

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_dm_chh_mghcs2_auto
_database_code_depnum_ccdc_archive 'CCDC 2313150'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-04
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.08.07 svn.r83e07e25 for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'C42 H58 Mg2 N6 O2 S4, 2.02[C7H8]'
_chemical_formula_sum            'C58.06 H77.94 Mg2 N6 O2.97 S4'
_chemical_formula_weight         1084.359
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Mg 0.17276 0.17757 5.42040 2.17350 1.22690 2.30730 2.82750 79.26110 0.38080
7.19370 0.85840 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.9855(2)
_cell_length_b                   13.0705(2)
_cell_length_c                   13.5358(2)
_cell_angle_alpha                111.931(2)
_cell_angle_beta                 91.736(1)
_cell_angle_gamma                100.183(2)
_cell_volume                     1443.34(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17100
_cell_measurement_temperature    99.98(18)
_cell_measurement_theta_max      68.1510
_cell_measurement_theta_min      3.5260
_exptl_absorpt_coefficient_mu    2.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       block
_exptl_crystal_F_000             583.267
_exptl_crystal_preparation       'solvent diffusion'
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.118
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.9964
_diffrn_reflns_Laue_measured_fraction_max 0.9898
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28990
_diffrn_reflns_point_group_measured_fraction_full 0.9964
_diffrn_reflns_point_group_measured_fraction_max 0.9898
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         5.62
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9964
_diffrn_measured_fraction_theta_max 0.9898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  19.00   0.50    0.31    --  -40.58 101.00 149.00  190
  2  ω      3.00  76.00   0.50    0.31    --   40.58-101.00  44.00  146
  3  ω   -154.00 -84.00   0.50    1.22    --  -82.50-101.00  44.00  140
  4  ω    -81.00 -11.00   0.50    1.22    --  -82.50 101.00 149.00  140
  5  ω     25.00 107.00   0.50    1.22    --   96.35-101.00  44.00  164
  6  ω    106.00 168.00   0.50    1.22    --   96.35 101.00 149.00  124
  7  ω    -96.00 -19.00   0.50    0.31    --  -40.58 138.00-120.00  154
  8  ω   -111.00 -26.00   0.50    0.31    --  -40.58 -25.00   0.00  170
  9  ω    -24.00  35.00   0.50    0.31    --  -40.58  12.00-150.00  118
 10  ω    -31.00  30.00   0.50    0.31    --  -40.58  25.00 -30.00  122
 11  ω    -24.00  35.00   0.50    0.31    --  -40.58  12.00 120.00  118
 12  ω    -24.00  35.00   0.50    0.31    --  -40.58  12.00 150.00  118
 13  ω    -29.00  31.00   0.50    0.31    --   40.58 -25.00-180.00  120
 14  ω     22.00 107.00   0.50    0.31    --   40.58  50.00-120.00  170
 15  ω     18.00  78.00   0.50    0.31    --   40.58-104.00-150.00  120
 16  ω     14.00 109.00   0.50    0.31    --   40.58  77.00 -30.00  190
 17  ω     12.00  43.00   0.50    0.31    --   40.58  83.00  90.16   62
 18  ω    -35.00  24.00   0.50    0.31    --   40.58 -12.00 -60.00  118
 19  ω   -153.00 -78.00   0.50    1.22    --  -82.50 -87.00 120.00  150
 20  ω   -151.00 -56.00   0.50    1.22    --  -82.50 -74.00 -18.36  190
 21  ω    -47.00 -15.00   0.50    1.22    --  -82.50  42.00  90.00   64
 22  ω   -156.00 -83.00   0.50    1.22    --  -82.50 -96.00 -60.00  146
 23  ω    -84.00 -18.00   0.50    1.22    --  -82.50 117.00-150.00  132
 24  ω    -47.00 -15.00   0.50    1.22    --  -82.50  42.00   0.00   64
 25  ω     28.00 105.00   0.50    1.22    --   96.35 -77.00 150.00  154
 26  ω     23.00 106.00   0.50    1.22    --   96.35 -96.00 120.00  166
 27  ω     30.00  57.00   0.50    1.22    --   96.35 -50.00  90.00   54
 28  ω     99.00 160.00   0.50    1.22    --   96.35 117.00-150.00  122
 29  ω     28.00 105.00   0.50    1.22    --   96.35 -77.00 -90.00  154
 30  ω     44.00 127.00   0.50    1.22    --   96.35-145.00 -60.00  166
 31  ω     83.00 164.00   0.50    1.22    --   96.35  33.00 120.00  162
 32  ω     99.00 160.00   0.50    1.22    --   96.35 117.00-120.00  122
 33  ω     83.00 164.00   0.50    1.22    --   96.35  33.00-150.00  162
 34  ω     81.00 167.00   0.50    1.22    --   96.35  25.00-180.00  172
 35  ω     70.00 165.00   0.50    1.22    --   96.35  77.00-150.00  190
 36  ω     29.00  83.00   0.50    1.22    --   96.35 -68.00  30.00  108
 37  ω     83.00 164.00   0.50    1.22    --   96.35  33.00 -30.00  162
 38  ω     99.00 160.00   0.50    1.22    --   96.35 117.00 -30.00  122
 39  ω     33.00 110.00   0.50    1.22    --   96.35-117.00   0.00  154
 40  ω     77.00 163.00   0.50    1.22    --   96.35  50.00-180.00  172
 41  ω     33.00 110.00   0.50    1.22    --   96.35-117.00 -60.00  154
 42  ω     33.00 110.00   0.50    1.22    --   96.35-117.00 120.00  154
 43  ω    105.00 170.00   0.50    1.22    --   96.35  96.00-180.00  130
 44  ω     44.00 127.00   0.50    1.22    --   96.35-145.00-150.00  166
 45  ω     23.00 106.00   0.50    1.22    --   96.35 -96.00   0.00  166
 46  ω     99.00 160.00   0.50    1.22    --   96.35 117.00 120.00  122
 47  ω     30.00  57.00   0.50    1.22    --   96.35 -50.00 150.00   54
 48  ω     28.00 105.00   0.50    1.22    --   96.35 -77.00-120.00  154
 49  ω     44.00 127.00   0.50    1.22    --   96.35-145.00-120.00  166
 50  ω    105.00 170.00   0.50    1.22    --   96.35  96.00  60.00  130
 51  ω   -109.00 -14.00   0.50    0.31    --  -40.58 -77.00-150.00  190
 52  ω   -107.00 -25.00   0.50    0.31    --  -40.58 -38.00  30.00  164
 53  ω     18.00 109.00   0.50    0.31    --   40.58  62.00 152.38  182
 54  ω     18.00 108.00   0.50    0.31    --   40.58  64.00 -60.00  180
 55  ω     14.00 109.00   0.50    0.31    --   40.58  77.00-180.00  190
 56  ω     14.00 109.00   0.50    0.31    --   40.58  77.00   0.00  190
 57  ω     18.00 108.00   0.50    0.31    --   40.58  64.00 -90.00  180
 58  ω     12.00  43.00   0.50    0.31    --   40.58  83.00 -70.99   62
 59  ω     14.00 109.00   0.50    0.31    --   40.58  77.00  60.00  190
 60  ω      7.00  35.00   0.50    0.31    --   40.58  94.00 116.58   56
 61  ω     14.00 109.00   0.50    0.31    --   40.58  77.00 150.00  190
 62  ω     18.00  78.00   0.50    0.31    --   40.58-104.00   0.00  120
 63  ω     14.00 109.00   0.50    0.31    --   40.58  77.00-120.00  190
 64  ω     18.00 108.00   0.50    0.31    --   40.58  64.00  60.00  180
 65  ω     25.00 107.00   0.50    0.31    --   40.58  38.00 150.00  164
 66  ω   -150.00 -57.00   0.50    1.22    --  -82.50 -70.00 -54.82  186
 67  ω   -151.00 -56.00   0.50    1.22    --  -82.50 -74.00  76.18  190
 68  ω   -151.00 -55.00   0.50    1.22    --  -82.50 -77.00 143.18  192
 69  ω   -151.00 -56.00   0.50    1.22    --  -82.50 -74.00  22.09  190
 70  ω     70.00 165.00   0.50    1.22    --   96.35  77.00-120.00  190
 71  ω     72.00 164.00   0.50    1.22    --   96.35  68.00 -90.00  184
 72  ω     72.00 164.00   0.50    1.22    --   96.35  68.00  60.00  184
 73  ω     77.00 163.00   0.50    1.22    --   96.35  50.00  30.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4713
_reflns_number_total             5241
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.5564
_refine_diff_density_min         -0.3785
_refine_diff_density_rms         0.0533
_refine_ls_d_res_high            0.8302
_refine_ls_d_res_low             7.8719
_refine_ls_goodness_of_fit_ref   1.0696
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    79
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5241
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.0530
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0653P)²+0.7657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1250
_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
2. Restrained distances
 C13-C14 = C14-C15 = C15-C16 = C16-C17 = C17-C18 = C18-C13
 1.39 with sigma of 0.01
 C24-C29 = C29-C31 = C31-C28 = C28-C32 = C32-C27 = C27-C24
 1.39 with sigma of 0.01
 C25-C23 = C23-C1b = C1b-C1a = C1a-C1c = C1c-C22 = C22-C25
 1.39 with sigma of 0.01
 C13-C15 \\sim C14-C16 \\sim C15-C17 \\sim C16-C18 \\sim C17-C13 \\sim C18-C14
 with sigma of 0.02
 C24-C31 \\sim C29-C28 \\sim C31-C32 \\sim C28-C27 \\sim C32-C24 \\sim C27-C29
 with sigma of 0.02
 C25-C1b \\sim C23-C1a \\sim C1b-C1c \\sim C1a-C22 \\sim C1c-C25 \\sim C22-C23
 with sigma of 0.02
3. Restrained planarity
 C13, C14, C15, C16, C17, C18
 with sigma of 0.1
 C24, C29, C31, C28, C32, C27
 with sigma of 0.1
 C25, C23, C1b, C1a, C1c, C22
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C27 \\sim C24 \\sim C29 \\sim C32 \\sim C31 \\sim C28: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C1c) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C1b) \\sim Ueq, Uanis(C1a) \\sim Ueq: with sigma of 0.008 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C1c, C25, C22, C23, C1b, C1a
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C34)=Sof(H34a)=Sof(H34b)=Sof(C33)=Sof(H33a)=Sof(H33b)=Sof(C30)=Sof(H30a)=
 Sof(H30b)=Sof(O26)=Sof(C35)=Sof(H35a)=Sof(H35b)=1-FVAR(1)
 Sof(C24)=Sof(H24)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=FVAR(1)
 Fixed Sof: C25(0.5) H25(0.5) C22(0.5) H22(0.5) C23(0.5) H23(0.5) C1a(0.5)
 H1a(0.5) C1b(0.5) H1b(0.5) C1c(0.5) H1c(0.5)
7.a Ternary CH refined with riding coordinates:
 C2(H2)
7.b Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C6(H6a,H6b), C34(H34a,H34b), C33(H33a,H33b), C30(H30a,H30b),
 C35(H35a,H35b)
7.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C17(H17), C11(H11), C10(H10), C15(H15), C24(H24), C27(H27), C28(H28),
 C29(H29), C31(H31), C32(H32), C25(H25), C22(H22), C23(H23), C1a(H1a), C1b(H1b),
  C1c(H1c)
7.d Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C19(H19a,H19b,H19c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c),
 C20(H20a,H20b,H20c), C21(H21a,H21b,H21c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
S1 S 0.70665(5) 0.31552(4) 0.85872(4) 0.03433(15) Uani 1.000000 . . . .
S2 S 0.71313(6) 0.08047(4) 0.71001(5) 0.04354(16) Uani 1.000000 . . . .
Mg1 Mg 0.45343(7) 0.39884(5) 0.89696(5) 0.02807(16) Uani 1.000000 . . . .
N005 N 0.19901(17) 0.38384(14) 0.87763(13) 0.0327(4) Uani 1.000000 . . . .
N006 N 0.45355(17) 0.33819(13) 0.70011(12) 0.0300(3) Uani 1.000000 . . . .
N007 N 0.36558(17) 0.20919(13) 0.82629(12) 0.0306(3) Uani 1.000000 . . . .
C1 C 0.4406(2) 0.22517(16) 0.65698(15) 0.0310(4) Uani 1.000000 . . . .
C12 C 0.4579(2) 0.39252(17) 0.63250(16) 0.0346(4) Uani 1.000000 . . . .
C3 C 0.6254(2) 0.18690(16) 0.76876(15) 0.0319(4) Uani 1.000000 . . . .
C18 C 0.6170(2) 0.58544(17) 0.73015(15) 0.0369(4) Uani 1.000000 D . . .
C2 C 0.4540(2) 0.16677(15) 0.73368(15) 0.0307(4) Uani 1.000000 . . . .
H2 H 0.4144(2) 0.08408(15) 0.69461(15) 0.0368(5) Uiso 1.000000 R . . .
C4 C 0.3899(2) 0.15360(17) 0.90112(16) 0.0379(5) Uani 1.000000 . . . .
H4a H 0.4985(3) 0.1699(11) 0.9254(10) 0.0569(7) Uiso 1.000000 GR . . .
H4b H 0.3332(15) 0.1821(10) 0.9630(6) 0.0569(7) Uiso 1.000000 GR . . .
H4c H 0.3541(17) 0.0720(2) 0.8645(4) 0.0569(7) Uiso 1.000000 GR . . .
C5 C 0.1993(2) 0.18127(17) 0.78912(16) 0.0362(4) Uani 1.000000 . . . .
H5a H 0.1420(2) 0.15407(17) 0.83884(16) 0.0434(5) Uiso 1.000000 R . . .
H5b H 0.1804(2) 0.11933(17) 0.71745(16) 0.0434(5) Uiso 1.000000 R . . .
C9 C 0.4262(3) 0.16297(17) 0.54772(16) 0.0401(5) Uani 1.000000 . . . .
H9 H 0.4148(3) 0.08336(17) 0.52053(16) 0.0481(6) Uiso 1.000000 R . . .
C13 C 0.4750(2) 0.51762(16) 0.67905(15) 0.0357(4) Uani 1.000000 D . . .
C19 C 0.7541(2) 0.53442(18) 0.73107(17) 0.0416(5) Uani 1.000000 . . . .
H19a H 0.7351(8) 0.4818(11) 0.7674(12) 0.0623(7) Uiso 1.000000 GR . . .
H19b H 0.7743(11) 0.4940(12) 0.65728(17) 0.0623(7) Uiso 1.000000 GR . . .
H19c H 0.8424(5) 0.5942(2) 0.7691(12) 0.0623(7) Uiso 1.000000 GR . . .
C6 C 0.1400(2) 0.28106(17) 0.78289(16) 0.0365(4) Uani 1.000000 . . . .
H6a H 0.1710(2) 0.29302(17) 0.71781(16) 0.0438(5) Uiso 1.000000 R . . .
H6b H 0.0275(2) 0.26442(17) 0.77727(16) 0.0438(5) Uiso 1.000000 R . . .
C7 C 0.1326(2) 0.37494(19) 0.97372(16) 0.0382(5) Uani 1.000000 . . . .
H7a H 0.1676(14) 0.3152(9) 0.9894(8) 0.0574(7) Uiso 1.000000 GR . . .
H7b H 0.1650(15) 0.4468(5) 1.0350(3) 0.0574(7) Uiso 1.000000 GR . . .
H7c H 0.0215(2) 0.3570(13) 0.9603(5) 0.0574(7) Uiso 1.000000 GR . . .
C17 C 0.6289(3) 0.70178(17) 0.77979(17) 0.0417(5) Uani 1.000000 D . . .
H17 H 0.7247(3) 0.74800(17) 0.81384(17) 0.0500(6) Uiso 1.000000 R . . .
C16 C 0.5047(3) 0.75160(18) 0.78068(18) 0.0460(5) Uani 1.000000 D . . .
C11 C 0.4465(3) 0.33484(19) 0.52132(17) 0.0447(5) Uani 1.000000 . . . .
H11 H 0.4510(3) 0.37509(19) 0.47542(17) 0.0536(6) Uiso 1.000000 R . . .
C10 C 0.4288(3) 0.21937(19) 0.47898(17) 0.0490(6) Uani 1.000000 . . . .
H10 H 0.4185(3) 0.17893(19) 0.40362(17) 0.0588(7) Uiso 1.000000 R . . .
C14 C 0.3518(3) 0.56750(18) 0.67172(17) 0.0421(5) Uani 1.000000 D . . .
C8 C 0.1543(2) 0.48050(18) 0.86187(17) 0.0382(5) Uani 1.000000 . . . .
H8a H 0.1868(16) 0.5485(3) 0.9271(5) 0.0573(7) Uiso 1.000000 GR . . .
H8b H 0.2028(14) 0.4916(8) 0.8018(8) 0.0573(7) Uiso 1.000000 GR . . .
H8c H 0.0435(3) 0.4656(6) 0.8463(12) 0.0573(7) Uiso 1.000000 GR . . .
C15 C 0.3682(3) 0.68371(19) 0.72440(18) 0.0476(5) Uani 1.000000 D . . .
H15 H 0.2835(3) 0.71738(19) 0.72171(18) 0.0571(7) Uiso 1.000000 R . . .
C20 C 0.2030(3) 0.4991(2) 0.6062(2) 0.0526(6) Uani 1.000000 . . . .
H20a H 0.2127(7) 0.4831(14) 0.5303(3) 0.0789(9) Uiso 1.000000 GR . . .
H20b H 0.1774(11) 0.4281(7) 0.6168(12) 0.0789(9) Uiso 1.000000 GR . . .
H20c H 0.1223(5) 0.5418(7) 0.6292(10) 0.0789(9) Uiso 1.000000 GR . . .
C21 C 0.5170(4) 0.8767(2) 0.8394(2) 0.0602(7) Uani 1.000000 . . . .
H21a H 0.6049(14) 0.9068(4) 0.8939(11) 0.0904(11) Uiso 1.000000 GR . . .
H21b H 0.530(2) 0.9139(3) 0.7885(3) 0.0904(11) Uiso 1.000000 GR . . .
H21c H 0.4242(10) 0.8905(2) 0.8741(14) 0.0904(11) Uiso 1.000000 GR . . .
O1 O 0.52120(15) 0.56249(11) 0.94635(11) 0.0304(3) Uani 1.000000 . . . .
H1 H 0.520(4) 0.601(3) 0.916(2) 0.066(10) Uiso 1.000000 . . . .
C24 C -0.1439(12) 0.2100(9) 0.5280(9) 0.073(3) Uani 0.515(4) D U P 1
H24 H -0.2167(12) 0.2217(9) 0.5785(9) 0.088(3) Uiso 0.515(4) R . P 1
C25 C -0.0929(11) 0.0868(9) 0.9887(7) 0.0753(19) Uani 0.500000 D U P -1
H25 H -0.1522(11) 0.1358(9) 0.9778(7) 0.090(2) Uiso 0.500000 R . P -1
C22 C -0.0516(11) 0.0047(9) 0.9039(8) 0.076(2) Uani 0.500000 D U P -1
H22 H -0.0832(11) -0.0009(9) 0.8341(8) 0.091(3) Uiso 0.500000 R . P -1
C23 C -0.0466(14) 0.0974(10) 1.0912(8) 0.103(3) Uani 0.500000 D U P -1
H23 H -0.0704(14) 0.1559(10) 1.1518(8) 0.123(4) Uiso 0.500000 R . P -1
C27 C -0.0608(8) 0.1275(7) 0.5159(5) 0.0787(19) Uani 0.515(4) D U P 1
H27 H -0.0779(8) 0.0810(7) 0.5558(5) 0.094(2) Uiso 0.515(4) R . P 1
C28 C 0.0664(9) 0.1791(8) 0.3853(6) 0.088(2) Uani 0.515(4) D U P 1
H28 H 0.1402(9) 0.1689(8) 0.3355(6) 0.106(2) Uiso 0.515(4) R . P 1
C29 C -0.1229(7) 0.2753(6) 0.4685(5) 0.0777(18) Uani 0.515(4) D U P 1
H29 H -0.1802(7) 0.3321(6) 0.4770(5) 0.093(2) Uiso 0.515(4) R . P 1
C31 C -0.0187(6) 0.2568(5) 0.3975(5) 0.0737(17) Uani 0.515(4) D U P 1
H31 H -0.0050(6) 0.3003(5) 0.3545(5) 0.088(2) Uiso 0.515(4) R . P 1
C32 C 0.0457(8) 0.1143(7) 0.4456(6) 0.086(2) Uani 0.515(4) D U P 1
H32 H 0.1065(8) 0.0598(7) 0.4380(6) 0.103(2) Uiso 0.515(4) R . P 1
C34 C 0.0063(8) 0.1793(6) 0.5055(5) 0.0666(17) Uani 0.485(4) . . P 2
H34a H -0.0074(8) 0.1208(6) 0.5363(5) 0.080(2) Uiso 0.485(4) R . P 2
H34b H 0.1035(8) 0.2332(6) 0.5378(5) 0.080(2) Uiso 0.485(4) R . P 2
C33 C -0.0014(7) 0.1296(6) 0.3886(6) 0.0603(15) Uani 0.485(4) . . P 2
H33a H 0.0656(7) 0.1811(6) 0.3628(6) 0.0724(19) Uiso 0.485(4) R . P 2
H33b H 0.0340(7) 0.0575(6) 0.3655(6) 0.0724(19) Uiso 0.485(4) R . P 2
C30 C -0.2358(7) 0.1537(5) 0.4318(4) 0.0585(15) Uani 0.485(4) . . P 2
H30a H -0.3170(7) 0.1865(5) 0.4113(4) 0.0702(18) Uiso 0.485(4) R . P 2
H30b H -0.2840(7) 0.0924(5) 0.4537(4) 0.0702(18) Uiso 0.485(4) R . P 2
O26 O -0.1528(5) 0.1109(4) 0.3446(3) 0.0741(14) Uani 0.485(4) . . P 2
C35 C -0.1318(12) 0.2406(7) 0.5208(8) 0.059(2) Uani 0.485(4) . . P 2
H35a H -0.1712(12) 0.2528(7) 0.5910(8) 0.071(3) Uiso 0.485(4) R . P 2
H35b H -0.1069(12) 0.3130(7) 0.5113(8) 0.071(3) Uiso 0.485(4) R . P 2
C1a C 0.0724(14) -0.0600(10) 1.0176(7) 0.086(3) Uani 0.500000 D U P -1
C1b C 0.0343(12) 0.0224(8) 1.1048(8) 0.079(2) Uani 0.500000 D U P -1
C1c C 0.0313(9) -0.0700(8) 0.9117(7) 0.0744(18) Uani 0.500000 D U P -1
H1b H 0.0638(12) 0.0280(8) 1.1749(8) 0.095(3) Uiso 0.500000 R . P -1
H1a H 0.1274(14) -0.1114(10) 1.0281(7) 0.103(3) Uiso 0.500000 R . P -1
H1c H 0.0599(9) -0.1251(8) 0.8505(7) 0.089(2) Uiso 0.500000 R . P -1


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
S1 Mg1 2.6754(7) . y
S1 C3 1.681(2) . ?
S2 C3 1.6698(18) . ?
Mg1 Mg1 3.0066(12) 2_667 y
Mg1 N005 2.2584(16) . y
Mg1 N006 2.4801(16) . y
Mg1 N007 2.2746(17) . y
Mg1 O1 1.9594(15) . y
Mg1 O1 1.9835(15) 2_667 y
N005 C6 1.467(2) . ?
N005 C7 1.482(2) . ?
N005 C8 1.476(3) . ?
N006 C1 1.352(2) . ?
N006 C12 1.350(3) . ?
N007 C2 1.486(2) . ?
N007 C4 1.481(3) . ?
N007 C5 1.497(2) . ?
C1 C2 1.514(3) . ?
C1 C9 1.385(3) . ?
C12 C13 1.493(3) . ?
C12 C11 1.400(3) . ?
C3 C2 1.544(3) . ?
C18 C13 1.407(3) . ?
C18 C19 1.503(3) . ?
C18 C17 1.396(3) . ?
C2 H2 1.0000 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C5 C6 1.522(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(3) . ?
C13 C14 1.399(3) . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.386(3) . ?
C16 C15 1.388(3) . ?
C16 C21 1.509(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.377(3) . ?
C10 H10 0.9500 . ?
C14 C15 1.394(3) . ?
C14 C20 1.512(3) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C15 H15 0.9500 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
O1 H1 0.77(3) . ?
C24 H24 0.9500 . ?
C24 C27 1.381(8) . ?
C24 C29 1.371(7) . ?
C25 H25 0.9500 . ?
C25 C22 1.362(8) . ?
C25 C23 1.386(7) . ?
C22 H22 0.9500 . ?
C22 C1c 1.360(8) . ?
C23 H23 0.9500 . ?
C23 C1b 1.378(8) . ?
C27 H27 0.9500 . ?
C27 C32 1.357(7) . ?
C28 H28 0.9500 . ?
C28 C31 1.342(7) . ?
C28 C32 1.373(7) . ?
C29 H29 0.9500 . ?
C29 C31 1.350(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C34 H34a 0.9900 . ?
C34 H34b 0.9900 . ?
C34 C33 1.464(10) . ?
C34 C35 1.570(12) . ?
C33 H33a 0.9900 . ?
C33 H33b 0.9900 . ?
C33 O26 1.411(8) . ?
C30 H30a 0.9900 . ?
C30 H30b 0.9900 . ?
C30 O26 1.403(6) . ?
C30 C35 1.466(11) . ?
C35 H35a 0.9900 . ?
C35 H35b 0.9900 . ?
C1a C1b 1.369(7) . ?
C1a C1c 1.421(7) . ?
C1a H1a 0.9500 . ?
C1b H1b 0.9500 . ?
C1c H1c 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
C3 S1 Mg1 97.51(7) . . ?
Mg1 Mg1 S1 103.34(3) 2_667 . y
N005 Mg1 S1 152.85(5) . . y
N006 Mg1 S1 76.84(4) . . y
N006 Mg1 N005 89.26(6) . . y
N007 Mg1 S1 76.42(4) . . y
N007 Mg1 N005 77.33(6) . . y
N007 Mg1 N006 73.64(6) . . y
O1 Mg1 S1 95.10(4) 2_667 . y
O1 Mg1 S1 105.31(4) . . y
O1 Mg1 N005 97.82(6) 2_667 . y
O1 Mg1 N005 100.31(6) . . y
O1 Mg1 N006 171.90(6) 2_667 . y
O1 Mg1 N006 102.06(6) . . y
O1 Mg1 N007 103.98(6) 2_667 . y
O1 Mg1 N007 175.01(7) . . y
C6 N005 Mg1 106.34(11) . . ?
C7 N005 Mg1 110.05(12) . . ?
C7 N005 C6 110.28(16) . . ?
C8 N005 Mg1 113.21(12) . . ?
C8 N005 C6 109.10(16) . . ?
C8 N005 C7 107.87(15) . . ?
C1 N006 Mg1 108.40(12) . . ?
C12 N006 Mg1 133.88(12) . . ?
C12 N006 C1 117.67(16) . . ?
C2 N007 Mg1 104.59(11) . . ?
C4 N007 Mg1 113.86(12) . . ?
C4 N007 C2 108.98(14) . . ?
C5 N007 Mg1 110.77(11) . . ?
C5 N007 C2 110.22(15) . . ?
C5 N007 C4 108.35(15) . . ?
C2 C1 N006 117.20(16) . . ?
C9 C1 N006 123.31(18) . . ?
C9 C1 C2 119.35(17) . . ?
C13 C12 N006 118.29(17) . . ?
C11 C12 N006 121.83(18) . . ?
C11 C12 C13 119.88(18) . . ?
S2 C3 S1 126.40(12) . . ?
C2 C3 S1 116.74(13) . . ?
C2 C3 S2 116.81(14) . . ?
C19 C18 C13 120.97(18) . . ?
C17 C18 C13 118.8(2) . . ?
C17 C18 C19 120.22(19) . . ?
C1 C2 N007 111.54(15) . . ?
C3 C2 N007 112.16(15) . . ?
C3 C2 C1 106.48(15) . . ?
H2 C2 N007 108.86(9) . . ?
H2 C2 C1 108.86(10) . . ?
H2 C2 C3 108.86(10) . . ?
H4a C4 N007 109.5 . . ?
H4b C4 N007 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 N007 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H5a C5 N007 108.96(10) . . ?
H5b C5 N007 108.96(10) . . ?
H5b C5 H5a 107.8 . . ?
C6 C5 N007 113.11(16) . . ?
C6 C5 H5a 108.96(11) . . ?
C6 C5 H5b 108.96(11) . . ?
H9 C9 C1 120.73(12) . . ?
C10 C9 C1 118.53(19) . . ?
C10 C9 H9 120.73(12) . . ?
C18 C13 C12 119.34(18) . . ?
C14 C13 C12 120.64(19) . . ?
C14 C13 C18 120.02(19) . . ?
H19a C19 C18 109.5 . . ?
H19b C19 C18 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C18 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C5 C6 N005 111.15(16) . . ?
H6a C6 N005 109.40(11) . . ?
H6a C6 C5 109.40(11) . . ?
H6b C6 N005 109.40(9) . . ?
H6b C6 C5 109.40(10) . . ?
H6b C6 H6a 108.0 . . ?
H7a C7 N005 109.5 . . ?
H7b C7 N005 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 N005 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H17 C17 C18 119.13(13) . . ?
C16 C17 C18 121.7(2) . . ?
C16 C17 H17 119.13(13) . . ?
C15 C16 C17 118.3(2) . . ?
C21 C16 C17 121.3(2) . . ?
C21 C16 C15 120.4(2) . . ?
H11 C11 C12 120.24(12) . . ?
C10 C11 C12 119.5(2) . . ?
C10 C11 H11 120.24(13) . . ?
C11 C10 C9 119.09(19) . . ?
H10 C10 C9 120.45(12) . . ?
H10 C10 C11 120.45(13) . . ?
C15 C14 C13 119.0(2) . . ?
C20 C14 C13 121.8(2) . . ?
C20 C14 C15 119.3(2) . . ?
H8a C8 N005 109.5 . . ?
H8b C8 N005 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 N005 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
C14 C15 C16 121.8(2) . . ?
H15 C15 C16 119.08(13) . . ?
H15 C15 C14 119.08(14) . . ?
H20a C20 C14 109.5 . . ?
H20b C20 C14 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C14 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21a C21 C16 109.5 . . ?
H21b C21 C16 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C16 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H1 O1 Mg1 130(2) . . ?
H1 O1 Mg1 129(2) . 2_667 ?
C27 C24 H24 119.5(5) . . ?
C29 C24 H24 119.5(5) . . ?
C29 C24 C27 121.1(8) . . ?
C22 C25 H25 120.7(4) . . ?
C23 C25 H25 120.7(5) . . ?
C23 C25 C22 118.6(7) . . ?
H22 C22 C25 117.6(4) . . ?
C1c C22 C25 124.8(7) . . ?
C1c C22 H22 117.6(4) . . ?
H23 C23 C25 120.2(5) . . ?
C1b C23 C25 119.5(8) . . ?
C1b C23 H23 120.2(4) . . ?
H27 C27 C24 120.7(5) . . ?
C32 C27 C24 118.5(7) . . ?
C32 C27 H27 120.7(4) . . ?
C31 C28 H28 120.3(4) . . ?
C32 C28 H28 120.3(4) . . ?
C32 C28 C31 119.3(6) . . ?
H29 C29 C24 120.9(5) . . ?
C31 C29 C24 118.1(6) . . ?
C31 C29 H29 120.9(4) . . ?
C29 C31 C28 122.3(6) . . ?
H31 C31 C28 118.8(4) . . ?
H31 C31 C29 118.8(4) . . ?
C28 C32 C27 120.6(7) . . ?
H32 C32 C27 119.7(4) . . ?
H32 C32 C28 119.7(4) . . ?
H34b C34 H34a 109.4 . . ?
C33 C34 H34a 111.6(4) . . ?
C33 C34 H34b 111.6(4) . . ?
C35 C34 H34a 111.6(5) . . ?
C35 C34 H34b 111.6(4) . . ?
C35 C34 C33 100.8(6) . . ?
H33a C33 C34 109.8(4) . . ?
H33b C33 C34 109.8(4) . . ?
H33b C33 H33a 108.3 . . ?
O26 C33 C34 109.2(5) . . ?
O26 C33 H33a 109.8(4) . . ?
O26 C33 H33b 109.8(3) . . ?
H30b C30 H30a 108.3 . . ?
O26 C30 H30a 110.0(3) . . ?
O26 C30 H30b 110.0(3) . . ?
C35 C30 H30a 110.0(5) . . ?
C35 C30 H30b 110.0(5) . . ?
C35 C30 O26 108.7(5) . . ?
C30 O26 C33 106.0(5) . . ?
C30 C35 C34 97.3(6) . . ?
H35a C35 C34 112.3(5) . . ?
H35a C35 C30 112.3(4) . . ?
H35b C35 C34 112.3(5) . . ?
H35b C35 C30 112.3(5) . . ?
H35b C35 H35a 109.9 . . ?
C1c C1a C1b 121.4(7) . . ?
H1a C1a C1b 119.3(5) . . ?
H1a C1a C1c 119.3(5) . . ?
C1a C1b C23 120.3(7) . . ?
H1b C1b C23 119.9(4) . . ?
H1b C1b C1a 119.9(5) . . ?
C1a C1c C22 115.4(7) . . ?
H1c C1c C22 122.3(4) . . ?
H1c C1c C1a 122.3(5) . . ?

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
S1 C3 C2 N007 -46.22(15) . . . . ?
S1 C3 C2 C1 76.05(15) . . . . ?
S2 C3 C2 N007 136.13(14) . . . . ?
S2 C3 C2 C1 -101.60(15) . . . . ?
Mg1 N005 C6 C5 50.58(12) . . . . ?
Mg1 N006 C1 C2 -9.19(12) . . . . ?
Mg1 N006 C1 C9 175.24(13) . . . . ?
Mg1 N006 C12 C13 4.13(17) . . . . ?
Mg1 N006 C12 C11 -175.68(19) . . . . ?
Mg1 N007 C2 C1 -54.83(11) . . . . ?
Mg1 N007 C2 C3 64.51(11) . . . . ?
Mg1 N007 C5 C6 13.60(12) . . . . ?
N005 C6 C5 N007 -43.96(17) . . . . ?
N006 C1 C2 N007 44.32(18) . . . . ?
N006 C1 C2 C3 -78.34(17) . . . . ?
N006 C1 C9 C10 1.6(2) . . . . ?
N006 C12 C13 C18 73.8(2) . . . . ?
N006 C12 C13 C14 -106.54(19) . . . . ?
N006 C12 C11 C10 0.7(2) . . . . ?
N007 C2 C1 C9 -139.92(16) . . . . ?
C1 C9 C10 C11 0.4(3) . . . . ?
C12 C13 C18 C19 4.8(2) . . . . ?
C12 C13 C18 C17 -175.65(17) . . . . ?
C12 C13 C14 C15 174.27(19) . . . . ?
C12 C13 C14 C20 -7.1(2) . . . . ?
C12 C11 C10 C9 -1.5(3) . . . . ?
C18 C13 C14 C15 -6.1(2) . . . . ?
C18 C13 C14 C20 172.51(19) . . . . ?
C18 C17 C16 C15 -4.3(2) . . . . ?
C18 C17 C16 C21 176.8(2) . . . . ?
C13 C14 C15 C16 2.3(2) . . . . ?
C17 C16 C15 C14 2.8(2) . . . . ?
C16 C15 C14 C20 -176.3(2) . . . . ?
C24 C27 C32 C28 -2.3(9) . . . . ?
C24 C29 C31 C28 -1.5(10) . . . . ?
C25 C22 C1c C1a 1.5(10) . . . . ?
C25 C23 C1b C1a 1.8(14) . . . . ?
C22 C1c C1a C1b -2.2(9) . . . . ?
C23 C1b C1a C1c 0.6(10) . . . . ?
C27 C32 C28 C31 0.8(9) . . . . ?
C34 C33 O26 C30 3.2(7) . . . . ?
C34 C35 C30 O26 -39.9(7) . . . . ?
C33 O26 C30 C35 25.0(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_restr_chirality_atom_site_label_1
_restr_chirality_atom_site_label_2
_restr_chirality_atom_site_label_3
_restr_chirality_atom_site_label_4
_restr_chirality_site_symmetry_1
_restr_chirality_site_symmetry_2
_restr_chirality_site_symmetry_3
_restr_chirality_site_symmetry_4
_restr_chirality_volume_target
_restr_chirality_weight_param
_restr_chirality_diff
C16 C14 C15 C18 1 1 1 1 0.0000 0.1000 -0.0524
C14 C15 C18 C13 1 1 1 1 0.0000 0.1000 0.2202
C15 C18 C13 C17 1 1 1 1 0.0000 0.1000 0.1169
C23 C1b C22 C25 1 1 1 1 0.0000 0.1000 0.0861
C28 C29 C31 C27 1 1 1 1 0.0000 0.1000 -0.0983
C29 C31 C27 C24 1 1 1 1 0.0000 0.1000 -0.0002
C31 C27 C24 C32 1 1 1 1 0.0000 0.1000 0.1246
C1a C23 C1b C22 1 1 1 1 0.0000 0.1000 0.0375
C1b C22 C25 C1c 1 1 1 1 0.0000 0.1000 -0.0287

loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C18 C13 1 1.3900 0.0100 -0.0171
C13 C14 1 1.3900 0.0100 -0.0091
C17 C18 1 1.3900 0.0100 -0.0063
C16 C17 1 1.3900 0.0100 0.0035
C14 C15 1 1.3900 0.0100 -0.0038
C15 C16 1 1.3900 0.0100 0.0019
C24 C29 1 1.3900 0.0100 0.0187
C25 C23 1 1.3900 0.0100 0.0044
C22 C25 1 1.3900 0.0100 0.0285
C23 C1b 1 1.3900 0.0100 0.0117
C27 C24 1 1.3900 0.0100 0.0092
C28 C32 1 1.3900 0.0100 0.0168
C29 C31 1 1.3900 0.0100 0.0403
C31 C28 1 1.3900 0.0100 0.0482
C32 C27 1 1.3900 0.0100 0.0326
C1a C1c 1 1.3900 0.0100 -0.0305
C1b C1a 1 1.3900 0.0100 0.0206
C1c C22 1 1.3900 0.0100 0.0299

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C18 C14 1 1
C13 C15 1 1
C17 C13 1 1
C16 C18 1 1
C14 C16 1 1
C15 C17 1 1
C24 C31 1 2
C25 C1b 1 3
C22 C23 1 3
C23 C1a 1 3
C27 C29 1 2
C28 C27 1 2
C29 C28 1 2
C31 C32 1 2
C32 C24 1 2
C1a C22 1 3
C1b C1c 1 3
C1c C25 1 3

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.4156 0.0179 0.0336
2 0.0200 2.3594 0.0201 0.0367
3 0.0200 2.3879 0.0280 0.0446

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C25 C22 0.001000 -0.002473 -0.000621 0.001680
C25 C23 0.001000 -0.000122 -0.001014 -0.001017
C25 C1b 0.001000 -0.005489 -0.002191 0.003624
C25 C1c 0.001000 -0.000906 0.000112 0.001349
C22 C23 0.001000 -0.002073 0.002970 -0.006625
C22 C1a 0.001000 -0.001617 0.000748 -0.002141
C22 C1c 0.001000 0.001592 0.000950 -0.000357
C23 C1a 0.001000 -0.001850 -0.000255 0.002375
C23 C1b 0.001000 -0.001636 -0.000712 0.001944
C1a C1b 0.001000 0.000817 -0.000654 0.002061
C1a C1c 0.001000 -0.000722 0.000364 0.000173
C1b C1c 0.001000 -0.000117 0.000674 -0.002336

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C25 0.0080
C22 0.0080
C23 0.0080
C1a 0.0080
C1b 0.0080
C1c 0.0080

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C24 C27 0.0100
C24 C29 0.0100
C27 C32 0.0100
C28 C31 0.0100
C28 C32 0.0100
C29 C31 0.0100

####################################################################### 
# 
# 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_DMESDDH_auto
_database_code_depnum_ccdc_archive 'CCDC 2313152'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-04
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.08.07 svn.r83e07e25 for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'C28 H38 Mg N4, 0.6[C6H6]'
_chemical_formula_sum            'C31.5 H42 Mg N4'
_chemical_formula_weight         501.017
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Mg 0.17276 0.17757 5.42040 2.17350 1.22690 2.30730 2.82750 79.26110 0.38080
7.19370 0.85840 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.6445(2)
_cell_length_b                   11.4598(1)
_cell_length_c                   18.6091(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.524(1)
_cell_angle_gamma                90
_cell_volume                     2905.25(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20415
_cell_measurement_temperature    106(8)
_cell_measurement_theta_max      68.0540
_cell_measurement_theta_min      2.5800
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       block
_exptl_crystal_F_000             1087.665
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.9971
_diffrn_reflns_Laue_measured_fraction_max 0.9953
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32463
_diffrn_reflns_point_group_measured_fraction_full 0.9971
_diffrn_reflns_point_group_measured_fraction_max 0.9953
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.15
_diffrn_reflns_theta_min         3.24
_diffrn_ambient_temperature      106.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  23.00   0.50    0.60    --  -40.58 100.00  63.00  196
  2  ω     -1.00  76.00   0.50    0.60    --   40.58-100.00 -41.00  154
  3  ω   -154.00 -85.00   0.50    2.40    --  -82.50-100.00 -41.00  138
  4  ω    -81.00 -11.00   0.50    2.40    --  -82.50 100.00  63.00  140
  5  ω     25.00 106.00   0.50    2.40    --   96.35-100.00 -41.00  162
  6  ω    106.00 168.00   0.50    2.40    --   96.35 100.00  63.00  124
  7  ω    -57.00  26.00   0.50    0.60    --  -40.58  50.00  30.00  166
  8  ω    -24.00  35.00   0.50    0.60    --  -40.58  12.00 -30.00  118
  9  ω    -31.00  30.00   0.50    0.60    --  -40.58  25.00  90.00  122
 10  ω    -31.00  30.00   0.50    0.60    --  -40.58  25.00   0.00  122
 11  ω    -26.00  57.00   0.50    0.60    --   40.58 -50.00 -30.00  166
 12  ω    -35.00  24.00   0.50    0.60    --   40.58 -12.00 -60.00  118
 13  ω    -35.00  24.00   0.50    0.60    --   40.58 -12.00 150.00  118
 14  ω    -25.00  43.00   0.50    0.60    --   40.58 -38.00  30.00  136
 15  ω   -153.00 -68.00   0.50    2.40    --  -82.50 -25.00   0.00  170
 16  ω    -47.00 -15.00   0.50    2.40    --  -82.50  42.00-120.00   64
 17  ω    -47.00 -15.00   0.50    2.40    --  -82.50  42.00-150.00   64
 18  ω    -47.00 -15.00   0.50    2.40    --  -82.50  42.00   0.00   64
 19  ω     30.00  57.00   0.50    2.40    --   96.35 -50.00-180.00   54
 20  ω     81.00 165.00   0.50    2.40    --   96.35 145.00  30.00  168
 21  ω     30.00  57.00   0.50    2.40    --   96.35 -50.00  30.00   54
 22  ω     83.00 164.00   0.50    2.40    --   96.35  33.00-120.00  162
 23  ω     23.00 106.00   0.50    2.40    --   96.35 -96.00   0.00  166
 24  ω     30.00  57.00   0.50    2.40    --   96.35 -50.00 150.00   54
 25  ω     72.00 164.00   0.50    2.40    --   96.35  68.00  30.00  184
 26  ω     44.00 127.00   0.50    2.40    --   96.35-145.00-180.00  166
 27  ω     30.00  57.00   0.50    2.40    --   96.35 -50.00-150.00   54
 28  ω     44.00 127.00   0.50    2.40    --   96.35-145.00 150.00  166
 29  ω     28.00  68.00   0.50    2.40    --   96.35 -59.00-180.00   80
 30  ω     71.00 170.00   0.50    2.40    --   96.35  17.00 120.00  198
 31  ω     29.00  83.00   0.50    2.40    --   96.35 -68.00 -60.00  108
 32  ω     29.00  83.00   0.50    2.40    --   96.35 -68.00 150.00  108
 33  ω     28.00  68.00   0.50    2.40    --   96.35 -59.00   0.00   80
 34  ω     99.00 160.00   0.50    2.40    --   96.35 117.00 120.00  122
 35  ω     30.00  57.00   0.50    2.40    --   96.35 -50.00 -30.00   54
 36  ω   -109.00 -14.00   0.50    0.60    --  -40.58 -77.00 -30.00  190
 37  ω   -109.00 -14.00   0.50    0.60    --  -40.58 -77.00-120.00  190
 38  ω     18.00 108.00   0.50    0.60    --   40.58  64.00  60.00  180
 39  ω     14.00 109.00   0.50    0.60    --   40.58  77.00 120.00  190
 40  ω     18.00 108.00   0.50    0.60    --   40.58  64.00 -60.00  180
 41  ω     18.00  78.00   0.50    0.60    --   40.58-104.00-180.00  120
 42  ω     18.00 108.00   0.50    0.60    --   40.58  64.00   0.00  180
 43  ω     18.00 108.00   0.50    0.60    --   40.58  64.00-180.00  180
 44  ω     14.00 109.00   0.50    0.60    --   40.58  77.00  90.00  190
 45  ω    -29.00  31.00   0.50    0.60    --   40.58 -25.00  90.00  120
 46  ω     18.00 108.00   0.50    0.60    --   40.58  64.00-120.00  180
 47  ω     70.00 165.00   0.50    2.40    --   96.35  77.00 -90.00  190
 48  ω     77.00 163.00   0.50    2.40    --   96.35  50.00-180.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                4654
_reflns_number_total             5281
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.4092
_refine_diff_density_min         -0.2953
_refine_diff_density_rms         0.0413
_refine_ls_d_res_high            0.8306
_refine_ls_d_res_low             13.6233
_refine_ls_extinction_coef       0.00058(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0440
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    89
_refine_ls_number_parameters     456
_refine_ls_number_reflns         5281
_refine_ls_number_restraints     303
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.0127
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²+1.3254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1224
_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
2. Restrained distances
 C11-C12 \\sim C11-C12a
 with sigma of 0.02
 C12-C17 \\sim C12a-C17a
 with sigma of 0.02
 C12-C13 \\sim C12a-C13a
 with sigma of 0.02
 C17-C19 \\sim C17a-C19a
 with sigma of 0.02
 C17-C16 \\sim C17a-C16a
 with sigma of 0.02
 C13-C18 \\sim C13a-C18a
 with sigma of 0.02
 C13-C14 \\sim C13a-C14a
 with sigma of 0.02
 C14-C15 \\sim C14a-C15a
 with sigma of 0.02
 C16-C15 \\sim C16a-C15a
 with sigma of 0.02
 C15-C20a \\sim C15a-C20b
 with sigma of 0.02
 C11-C17 \\sim C11-C17a
 with sigma of 0.04
 C11-C13 \\sim C11-C13a
 with sigma of 0.04
 C12-C19 \\sim C12a-C19a
 with sigma of 0.04
 C12-C18 \\sim C12a-C18a
 with sigma of 0.04
 C12-C14 \\sim C12a-C14a
 with sigma of 0.04
 C12-C16 \\sim C12a-C16a
 with sigma of 0.04
 C17-C13 \\sim C17a-C13a
 with sigma of 0.04
 C17-C15 \\sim C17a-C15a
 with sigma of 0.04
 C13-C15 \\sim C13a-C15a
 with sigma of 0.04
 C19-C16 \\sim C19a-C16a
 with sigma of 0.04
 C18-C14 \\sim C18a-C14a
 with sigma of 0.04
 C14-C16 \\sim C14a-C16a
 with sigma of 0.04
 C14-C20a \\sim C14a-C20b
 with sigma of 0.04
 C16-C20a \\sim C16a-C20b
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C1a) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C1b) \\sim Ueq, Uanis(C31) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C1a) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C1b) \\sim Ueq, Uanis(C31) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C12, C17, C13, C19, C18, C14, C16, C15, C20a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12a, C17a, C13a, C19a, C18a, C14a, C16a, C15a, C20b
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1a, C33, C20, C30, C29, C1b, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C12a)=Sof(C17a)=Sof(C13a)=Sof(C19a)=Sof(H19d)=Sof(H19e)=Sof(H19f)=
 Sof(C18a)=Sof(H18d)=Sof(H18e)=Sof(H18f)=Sof(C14a)=Sof(H14a)=Sof(C16a)=
 Sof(H16a)=Sof(C15a)=Sof(C20b)=Sof(H20d)=Sof(H20e)=Sof(H20f)=1-FVAR(1)
 Sof(C12)=Sof(C17)=Sof(C13)=Sof(C19)=Sof(H19a)=Sof(H19b)=Sof(H19c)=Sof(C18)=
 Sof(H18a)=Sof(H18b)=Sof(H18c)=Sof(C14)=Sof(H14)=Sof(C16)=Sof(H16)=Sof(C15)=
 Sof(C20a)=Sof(H20a)=Sof(H20b)=Sof(H20c)=FVAR(1)
 Fixed Sof: H33(0.5) H29(0.5) H31(0.5) H30(0.5) H20(0.5) H1ba(0.5) H1bb(0.5)
 H1bc(0.5) C33(0.5) H33(0.5) C20(0.5) H20(0.5) C29(0.5) H29(0.5) C30(0.5)
 H30(0.5) C31(0.5) H31(0.5) C1a(0.5) C1b(0.5) H1ba(0.5) H1bb(0.5) H1bc(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C6(H6), C10(H10), C27(H27), C23(H23), C24(H24), C14(H14),
 C16(H16), C26(H26), C14a(H14a), C16a(H16a), C33(H33), C20(H20), C29(H29),
 C30(H30), C31(H31)
6.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C5(H5a,H5b,H5c),
 C18(H18a,H18b,H18c), C21(H21a,H21b,H21c), C28(H28a,H28b,H28c), C20a(H20a,H20b,
 H20c), C19a(H19d,H19e,H19f), C18a(H18d,H18e,H18f), C20b(H20d,H20e,H20f),
 C1b(H1ba,H1bb,H1bc)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Mg1 Mg 0.16409(3) 0.22482(5) 0.57750(3) 0.03040(15) Uani 1.000000 . . . .
N1 N 0.04549(9) 0.25058(11) 0.60878(6) 0.0273(3) Uani 1.000000 . . . .
N3 N 0.18952(9) 0.39110(12) 0.53425(7) 0.0323(3) Uani 1.000000 . . . .
N2 N 0.05411(9) 0.19684(11) 0.46264(7) 0.0304(3) Uani 1.000000 . . . .
N4 N 0.27746(10) 0.11731(13) 0.60811(9) 0.0429(3) Uani 1.000000 . . . .
C7 C -0.04177(10) 0.23665(13) 0.54440(8) 0.0272(3) Uani 1.000000 . . . .
C8 C -0.13432(11) 0.24762(13) 0.55558(8) 0.0305(3) Uani 1.000000 . . . .
H8 H -0.19429(11) 0.23658(13) 0.51311(8) 0.0366(4) Uiso 1.000000 R . . .
C11 C 0.03983(11) 0.27787(13) 0.67865(8) 0.0295(3) Uani 1.000000 D . . .
C9 C -0.13586(11) 0.27344(14) 0.62594(9) 0.0322(3) Uani 1.000000 . . . .
H9 H -0.19684(11) 0.28012(14) 0.63275(9) 0.0387(4) Uiso 1.000000 R . . .
C6 C -0.03854(11) 0.21347(14) 0.47351(8) 0.0304(3) Uani 1.000000 . . . .
H6 H -0.09826(11) 0.20804(14) 0.43012(8) 0.0365(4) Uiso 1.000000 R . . .
C22 C 0.37363(11) 0.14487(15) 0.65012(9) 0.0352(4) Uani 1.000000 . . . .
C12 C 0.1422(8) 0.2804(10) 0.7449(6) 0.0209(17) Uani 0.412(16) D U P 1
C10 C -0.04666(11) 0.29066(14) 0.68983(8) 0.0334(3) Uani 1.000000 . . . .
H10 H -0.04723(11) 0.31063(14) 0.73922(8) 0.0401(4) Uiso 1.000000 R . . .
C17 C 0.2011(7) 0.1826(10) 0.7762(5) 0.0231(18) Uani 0.412(16) D U P 1
C3 C 0.09910(11) 0.40477(15) 0.46377(8) 0.0346(4) Uani 1.000000 . . . .
H3a H 0.04359(11) 0.42692(15) 0.47925(8) 0.0415(4) Uiso 1.000000 R . . .
H3b H 0.10912(11) 0.46847(15) 0.43148(8) 0.0415(4) Uiso 1.000000 R . . .
C27 C 0.39706(12) 0.24748(17) 0.69444(9) 0.0431(4) Uani 1.000000 . . . .
H27 H 0.34528(12) 0.29589(17) 0.69625(9) 0.0517(5) Uiso 1.000000 R . . .
C13 C 0.1744(8) 0.3917(10) 0.7750(5) 0.0281(17) Uani 0.412(16) D U P 1
C4 C 0.07371(12) 0.29382(15) 0.41685(8) 0.0354(4) Uani 1.000000 . . . .
H4a H 0.01492(12) 0.30704(15) 0.36969(8) 0.0425(4) Uiso 1.000000 R . . .
H4b H 0.12875(12) 0.27195(15) 0.40073(8) 0.0425(4) Uiso 1.000000 R . . .
C19 C 0.1685(9) 0.0616(11) 0.7485(7) 0.035(2) Uani 0.412(16) D U P 1
H19a H 0.0979(10) 0.0542(16) 0.737(2) 0.052(3) Uiso 0.412(16) GR . P 1
H19b H 0.182(2) 0.0459(13) 0.7017(13) 0.052(3) Uiso 0.412(16) GR . P 1
H19c H 0.204(2) 0.0054(12) 0.7887(11) 0.052(3) Uiso 0.412(16) GR . P 1
C23 C 0.45473(13) 0.07622(16) 0.65309(11) 0.0456(4) Uani 1.000000 . . . .
H23 H 0.44365(13) 0.00469(16) 0.62540(11) 0.0547(5) Uiso 1.000000 R . . .
C1 C 0.19743(14) 0.49127(16) 0.58630(9) 0.0430(4) Uani 1.000000 . . . .
H1a H 0.1402(5) 0.4926(7) 0.6017(6) 0.0645(6) Uiso 1.000000 GR . . .
H1b H 0.2574(5) 0.4837(6) 0.6323(4) 0.0645(6) Uiso 1.000000 GR . . .
H1c H 0.1999(10) 0.56397(17) 0.5593(3) 0.0645(6) Uiso 1.000000 GR . . .
C2 C 0.27762(12) 0.38891(18) 0.51315(9) 0.0437(4) Uani 1.000000 . . . .
H2a H 0.33663(13) 0.3839(12) 0.56015(10) 0.0656(6) Uiso 1.000000 GR . . .
H2b H 0.2745(5) 0.3210(7) 0.4803(6) 0.0656(6) Uiso 1.000000 GR . . .
H2c H 0.2800(5) 0.4604(6) 0.4850(7) 0.0656(6) Uiso 1.000000 GR . . .
C5 C 0.04993(13) 0.08587(16) 0.42067(10) 0.0414(4) Uani 1.000000 . . . .
H5a H 0.1125(3) 0.0733(6) 0.4140(6) 0.0620(6) Uiso 1.000000 GR . . .
H5b H 0.0377(9) 0.0211(2) 0.4504(4) 0.0620(6) Uiso 1.000000 GR . . .
H5c H -0.0032(6) 0.0898(4) 0.3699(3) 0.0620(6) Uiso 1.000000 GR . . .
C18 C 0.1148(9) 0.5002(10) 0.7466(5) 0.0306(17) Uani 0.412(16) D U P 1
H18a H 0.0709(19) 0.4893(13) 0.6927(8) 0.046(3) Uiso 0.412(16) GR . P 1
H18b H 0.0757(19) 0.5160(19) 0.7784(13) 0.046(3) Uiso 0.412(16) GR . P 1
H18c H 0.1588(9) 0.5662(11) 0.7500(18) 0.046(3) Uiso 0.412(16) GR . P 1
C24 C 0.55000(12) 0.11021(18) 0.69524(11) 0.0471(4) Uani 1.000000 . . . .
H24 H 0.60227(12) 0.06054(18) 0.69597(11) 0.0566(5) Uiso 1.000000 R . . .
C14 C 0.2660(7) 0.4037(9) 0.8375(4) 0.0282(16) Uani 0.412(16) D U P 1
H14 H 0.2867(7) 0.4786(9) 0.8593(4) 0.0339(19) Uiso 0.412(16) R . P 1
C25 C 0.57201(13) 0.2120(2) 0.73578(11) 0.0512(5) Uani 1.000000 . . . .
C16 C 0.2914(6) 0.1989(10) 0.8361(4) 0.0300(16) Uani 0.412(16) D U P 1
H16 H 0.3315(6) 0.1327(10) 0.8566(4) 0.0361(19) Uiso 0.412(16) R . P 1
C26 C 0.49233(14) 0.2801(2) 0.73524(10) 0.0552(5) Uani 1.000000 . . . .
H26 H 0.50454(14) 0.3508(2) 0.76387(10) 0.0663(6) Uiso 1.000000 R . . .
C15 C 0.3251(6) 0.3082(10) 0.8668(3) 0.0317(16) Uani 0.412(16) D U P 1
C21 C 0.26232(16) 0.00241(18) 0.57035(17) 0.0781(8) Uani 1.000000 . . . .
H21a H 0.19182(16) -0.0121(8) 0.5445(10) 0.1172(12) Uiso 1.000000 GR . . .
H21b H 0.2939(12) 0.0009(6) 0.5322(8) 0.1172(12) Uiso 1.000000 GR . . .
H21c H 0.2911(13) -0.0582(2) 0.6092(2) 0.1172(12) Uiso 1.000000 GR . . .
C28 C 0.67746(16) 0.2501(3) 0.77923(16) 0.0860(9) Uani 1.000000 . . . .
H28a H 0.6949(5) 0.2359(18) 0.8346(2) 0.1290(14) Uiso 1.000000 GR . . .
H28b H 0.7215(2) 0.2055(14) 0.7606(9) 0.1290(14) Uiso 1.000000 GR . . .
H28c H 0.6840(4) 0.3335(5) 0.7705(10) 0.1290(14) Uiso 1.000000 GR . . .
C20a C 0.4245(5) 0.3239(11) 0.9320(3) 0.048(2) Uani 0.412(16) D U P 1
H20a H 0.4183(8) 0.306(3) 0.9815(4) 0.072(3) Uiso 0.412(16) GR . P 1
H20b H 0.4724(8) 0.271(3) 0.9240(12) 0.072(3) Uiso 0.412(16) GR . P 1
H20c H 0.4465(14) 0.4047(14) 0.9324(14) 0.072(3) Uiso 0.412(16) GR . P 1
C12a C 0.1320(6) 0.3086(7) 0.7427(4) 0.0252(14) Uani 0.588(16) D U P 2
C17a C 0.1964(5) 0.2165(7) 0.7771(4) 0.0267(14) Uani 0.588(16) D U P 2
C13a C 0.1556(5) 0.4218(7) 0.7705(3) 0.0239(11) Uani 0.588(16) D U P 2
C19a C 0.1734(6) 0.0898(8) 0.7534(5) 0.0324(15) Uani 0.588(16) D U P 2
H19d H 0.1704(17) 0.0449(10) 0.7973(6) 0.049(2) Uiso 0.588(16) GR . P 2
H19e H 0.1100(10) 0.0850(9) 0.7104(9) 0.049(2) Uiso 0.588(16) GR . P 2
H19f H 0.2248(11) 0.0577(9) 0.7372(14) 0.049(2) Uiso 0.588(16) GR . P 2
C18a C 0.0897(6) 0.5246(7) 0.7362(4) 0.0314(11) Uani 0.588(16) D U P 2
H18d H 0.0393(12) 0.5017(8) 0.6868(7) 0.0471(17) Uiso 0.588(16) GR . P 2
H18e H 0.0583(13) 0.5503(14) 0.7717(7) 0.0471(17) Uiso 0.588(16) GR . P 2
H18f H 0.1289(6) 0.5887(9) 0.7276(13) 0.0471(17) Uiso 0.588(16) GR . P 2
C14a C 0.2418(4) 0.4417(6) 0.8329(2) 0.0301(10) Uani 0.588(16) D U P 2
H14a H 0.2569(4) 0.5189(6) 0.8521(2) 0.0361(13) Uiso 0.588(16) R . P 2
C16a C 0.2842(4) 0.2403(7) 0.8392(3) 0.0312(11) Uani 0.588(16) D U P 2
H16a H 0.3287(4) 0.1785(7) 0.8618(3) 0.0375(14) Uiso 0.588(16) R . P 2
C15a C 0.3070(4) 0.3522(7) 0.8682(3) 0.0321(11) Uani 0.588(16) D U P 2
C20b C 0.3988(5) 0.3757(7) 0.9378(3) 0.0541(16) Uani 0.588(16) D U P 2
H20d H 0.4089(13) 0.4601(7) 0.9448(10) 0.081(2) Uiso 0.588(16) GR . P 2
H20e H 0.3918(9) 0.342(2) 0.9838(4) 0.081(2) Uiso 0.588(16) GR . P 2
H20f H 0.4554(5) 0.340(2) 0.9299(7) 0.081(2) Uiso 0.588(16) GR . P 2
C33 C 0.4872(3) -0.0316(4) 0.9779(2) 0.0513(9) Uani 0.500000 . U P -1
C20 C 0.4289(3) -0.1217(4) 0.9467(3) 0.0549(10) Uani 0.500000 . U P -1
C29 C 0.4817(3) -0.0764(4) 1.1009(2) 0.0557(9) Uani 0.500000 . U P -1
C30 C 0.3970(3) -0.1927(4) 0.9913(3) 0.0601(10) Uani 0.500000 . U P -1
C31 C 0.4231(3) -0.1694(4) 1.0687(3) 0.0624(10) Uani 0.500000 . U P -1
C1a C 0.5154(3) -0.0056(4) 1.0576(3) 0.0528(9) Uani 0.500000 . U P -1
C1b C 0.5767(4) 0.0925(5) 1.0932(4) 0.0848(16) Uani 0.500000 . U P -1
H33 H 0.5102(3) 0.0160(4) 0.9464(2) 0.0616(11) Uiso 0.500000 R . P -1
H29 H 0.4993(3) -0.0609(4) 1.1545(2) 0.0668(11) Uiso 0.500000 R . P -1
H31 H 0.4003(3) -0.2183(4) 1.0998(3) 0.0749(12) Uiso 0.500000 R . P -1
H30 H 0.3569(3) -0.2581(4) 0.9689(3) 0.0721(12) Uiso 0.500000 R . P -1
H20 H 0.4093(3) -0.1366(4) 0.8929(3) 0.0659(12) Uiso 0.500000 R . P -1
H1ba H 0.6365(16) 0.0648(6) 1.1342(18) 0.127(2) Uiso 0.500000 GR . P -1
H1bb H 0.594(3) 0.135(2) 1.0543(7) 0.127(2) Uiso 0.500000 GR . P -1
H1bc H 0.5410(13) 0.145(2) 1.115(2) 0.127(2) Uiso 0.500000 GR . P -1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0456(13) . y
Mg1 N3 2.1535(14) . y
Mg1 N2 2.1771(13) . y
Mg1 N4 1.9760(15) . y
N1 C7 1.4036(18) . ?
N1 C11 1.3690(18) . ?
N3 C3 1.4912(18) . ?
N3 C1 1.479(2) . ?
N3 C2 1.4803(19) . ?
N2 C6 1.4559(18) . ?
N2 C4 1.491(2) . ?
N2 C5 1.482(2) . ?
N4 C22 1.374(2) . ?
N4 C21 1.471(3) . ?
C7 C8 1.450(2) . ?
C7 C6 1.363(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.351(2) . ?
C11 C12 1.553(10) . ?
C11 C10 1.365(2) . ?
C11 C12a 1.479(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.421(2) . ?
C6 H6 0.9500 . ?
C22 C27 1.405(3) . ?
C22 C23 1.409(2) . ?
C12 C17 1.403(8) . ?
C12 C13 1.404(11) . ?
C10 H10 0.9500 . ?
C17 C19 1.496(9) . ?
C17 C16 1.394(8) . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C4 1.510(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.373(3) . ?
C13 C18 1.499(7) . ?
C13 C14 1.423(10) . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.382(3) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.362(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(7) . ?
C25 C26 1.401(3) . ?
C25 C28 1.521(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(8) . ?
C26 H26 0.9500 . ?
C15 C20a 1.526(8) . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C20a H20a 0.9800 . ?
C20a H20b 0.9800 . ?
C20a H20c 0.9800 . ?
C12a C17a 1.403(6) . ?
C12a C13a 1.393(8) . ?
C17a C19a 1.519(7) . ?
C17a C16a 1.405(7) . ?
C13a C18a 1.509(5) . ?
C13a C14a 1.384(6) . ?
C19a H19d 0.9800 . ?
C19a H19e 0.9800 . ?
C19a H19f 0.9800 . ?
C18a H18d 0.9800 . ?
C18a H18e 0.9800 . ?
C18a H18f 0.9800 . ?
C14a H14a 0.9500 . ?
C14a C15a 1.391(5) . ?
C16a H16a 0.9500 . ?
C16a C15a 1.384(6) . ?
C15a C20b 1.510(5) . ?
C20b H20d 0.9800 . ?
C20b H20e 0.9800 . ?
C20b H20f 0.9800 . ?
C33 C20 1.330(7) . ?
C33 C1a 1.417(7) . ?
C33 H33 0.9500 . ?
C20 C30 1.359(6) . ?
C20 H20 0.9500 . ?
C29 C31 1.361(7) . ?
C29 C1a 1.358(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C1a C1b 1.439(7) . ?
C1b H1ba 0.9800 . ?
C1b H1bb 0.9800 . ?
C1b H1bc 0.9800 . ?

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
N3 Mg1 N1 105.06(5) . . y
N2 Mg1 N1 84.32(5) . . y
N2 Mg1 N3 86.01(5) . . y
N4 Mg1 N1 135.99(6) . . y
N4 Mg1 N3 114.66(6) . . y
N4 Mg1 N2 115.59(6) . . y
C7 N1 Mg1 110.05(9) . . ?
C11 N1 Mg1 131.05(10) . . ?
C11 N1 C7 118.90(12) . . ?
C3 N3 Mg1 101.67(9) . . ?
C1 N3 Mg1 115.14(9) . . ?
C1 N3 C3 108.99(13) . . ?
C2 N3 Mg1 111.79(11) . . ?
C2 N3 C3 110.34(11) . . ?
C2 N3 C1 108.68(13) . . ?
C6 N2 Mg1 103.64(8) . . ?
C4 N2 Mg1 102.89(9) . . ?
C4 N2 C6 111.50(12) . . ?
C5 N2 Mg1 121.09(10) . . ?
C5 N2 C6 108.98(12) . . ?
C5 N2 C4 108.54(11) . . ?
C22 N4 Mg1 126.75(12) . . ?
C21 N4 Mg1 117.20(12) . . ?
C21 N4 C22 114.91(15) . . ?
C8 C7 N1 118.28(12) . . ?
C6 C7 N1 120.28(13) . . ?
C6 C7 C8 121.44(13) . . ?
H8 C8 C7 119.77(8) . . ?
C9 C8 C7 120.46(14) . . ?
C9 C8 H8 119.77(9) . . ?
C12 C11 N1 112.4(4) . . ?
C10 C11 N1 123.52(14) . . ?
C10 C11 C12 123.8(4) . . ?
C12a C11 N1 117.7(3) . . ?
C12a C11 C12 13.0(5) . . ?
C12a C11 C10 118.4(3) . . ?
H9 C9 C8 119.85(9) . . ?
C10 C9 C8 120.29(13) . . ?
C10 C9 H9 119.85(8) . . ?
C7 C6 N2 121.66(13) . . ?
H6 C6 N2 119.17(7) . . ?
H6 C6 C7 119.17(8) . . ?
C27 C22 N4 120.34(15) . . ?
C23 C22 N4 124.58(16) . . ?
C23 C22 C27 115.07(15) . . ?
C17 C12 C11 125.6(7) . . ?
C13 C12 C11 114.7(7) . . ?
C13 C12 C17 119.7(7) . . ?
C9 C10 C11 118.50(13) . . ?
H10 C10 C11 120.75(9) . . ?
H10 C10 C9 120.75(8) . . ?
C19 C17 C12 121.9(7) . . ?
C16 C17 C12 118.8(7) . . ?
C16 C17 C19 119.3(7) . . ?
H3a C3 N3 109.26(8) . . ?
H3b C3 N3 109.26(8) . . ?
H3b C3 H3a 107.9 . . ?
C4 C3 N3 111.78(13) . . ?
C4 C3 H3a 109.26(8) . . ?
C4 C3 H3b 109.26(8) . . ?
H27 C27 C22 118.92(9) . . ?
C26 C27 C22 122.17(16) . . ?
C26 C27 H27 118.92(11) . . ?
C18 C13 C12 123.1(7) . . ?
C14 C13 C12 119.4(6) . . ?
C14 C13 C18 117.4(7) . . ?
C3 C4 N2 110.83(12) . . ?
H4a C4 N2 109.48(8) . . ?
H4a C4 C3 109.48(8) . . ?
H4b C4 N2 109.48(8) . . ?
H4b C4 C3 109.48(8) . . ?
H4b C4 H4a 108.1 . . ?
H19a C19 C17 109.5 . . ?
H19b C19 C17 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C17 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H23 C23 C22 119.14(11) . . ?
C24 C23 C22 121.72(17) . . ?
C24 C23 H23 119.14(11) . . ?
H1a C1 N3 109.5 . . ?
H1b C1 N3 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 N3 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H2a C2 N3 109.5 . . ?
H2b C2 N3 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 N3 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H5a C5 N2 109.5 . . ?
H5b C5 N2 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 N2 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H18a C18 C13 109.5 . . ?
H18b C18 C13 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C13 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H24 C24 C23 118.65(11) . . ?
C25 C24 C23 122.69(16) . . ?
C25 C24 H24 118.65(10) . . ?
H14 C14 C13 119.5(4) . . ?
C15 C14 C13 120.9(6) . . ?
C15 C14 H14 119.5(4) . . ?
C26 C25 C24 116.48(17) . . ?
C28 C25 C24 121.88(18) . . ?
C28 C25 C26 121.6(2) . . ?
H16 C16 C17 118.7(4) . . ?
C15 C16 C17 122.6(6) . . ?
C15 C16 H16 118.7(3) . . ?
C25 C26 C27 121.80(19) . . ?
H26 C26 C27 119.10(11) . . ?
H26 C26 C25 119.10(12) . . ?
C16 C15 C14 118.4(5) . . ?
C20a C15 C14 119.9(6) . . ?
C20a C15 C16 121.7(5) . . ?
H21a C21 N4 109.5 . . ?
H21b C21 N4 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 N4 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H28a C28 C25 109.5 . . ?
H28b C28 C25 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C25 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H20a C20a C15 109.5 . . ?
H20b C20a C15 109.5 . . ?
H20b C20a H20a 109.5 . . ?
H20c C20a C15 109.5 . . ?
H20c C20a H20a 109.5 . . ?
H20c C20a H20b 109.5 . . ?
C17a C12a C11 116.8(5) . . ?
C13a C12a C11 123.4(4) . . ?
C13a C12a C17a 119.8(5) . . ?
C19a C17a C12a 123.1(5) . . ?
C16a C17a C12a 119.2(5) . . ?
C16a C17a C19a 117.6(5) . . ?
C18a C13a C12a 122.5(5) . . ?
C14a C13a C12a 119.4(4) . . ?
C14a C13a C18a 118.1(4) . . ?
H19d C19a C17a 109.5 . . ?
H19e C19a C17a 109.5 . . ?
H19e C19a H19d 109.5 . . ?
H19f C19a C17a 109.5 . . ?
H19f C19a H19d 109.5 . . ?
H19f C19a H19e 109.5 . . ?
H18d C18a C13a 109.5 . . ?
H18e C18a C13a 109.5 . . ?
H18e C18a H18d 109.5 . . ?
H18f C18a C13a 109.5 . . ?
H18f C18a H18d 109.5 . . ?
H18f C18a H18e 109.5 . . ?
H14a C14a C13a 118.9(3) . . ?
C15a C14a C13a 122.1(4) . . ?
C15a C14a H14a 118.9(3) . . ?
H16a C16a C17a 119.4(3) . . ?
C15a C16a C17a 121.2(4) . . ?
C15a C16a H16a 119.4(3) . . ?
C16a C15a C14a 118.2(4) . . ?
C20b C15a C14a 121.0(4) . . ?
C20b C15a C16a 120.7(4) . . ?
H20d C20b C15a 109.5 . . ?
H20e C20b C15a 109.5 . . ?
H20e C20b H20d 109.5 . . ?
H20f C20b C15a 109.5 . . ?
H20f C20b H20d 109.5 . . ?
H20f C20b H20e 109.5 . . ?
C1a C33 C20 121.0(5) . . ?
H33 C33 C20 119.5(3) . . ?
H33 C33 C1a 119.5(3) . . ?
C30 C20 C33 120.4(5) . . ?
H20 C20 C33 119.8(3) . . ?
H20 C20 C30 119.8(3) . . ?
C1a C29 C31 120.9(4) . . ?
H29 C29 C31 119.5(3) . . ?
H29 C29 C1a 119.5(3) . . ?
C31 C30 C20 119.8(5) . . ?
H30 C30 C20 120.1(3) . . ?
H30 C30 C31 120.1(3) . . ?
C30 C31 C29 120.1(5) . . ?
H31 C31 C29 120.0(3) . . ?
H31 C31 C30 120.0(3) . . ?
C29 C1a C33 117.7(4) . . ?
C1b C1a C33 122.6(6) . . ?
C1b C1a C29 119.7(5) . . ?
H1ba C1b C1a 109.5 . . ?
H1bb C1b C1a 109.5 . . ?
H1bb C1b H1ba 109.5 . . ?
H1bc C1b C1a 109.5 . . ?
H1bc C1b H1ba 109.5 . . ?
H1bc C1b H1bb 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 N1 C7 C8 177.92(9) . . . . ?
Mg1 N1 C7 C6 -2.11(12) . . . . ?
Mg1 N1 C11 C12 -4.8(5) . . . . ?
Mg1 N1 C11 C10 -179.12(13) . . . . ?
Mg1 N1 C11 C12a 8.3(4) . . . . ?
Mg1 N3 C3 C4 -44.93(9) . . . . ?
Mg1 N2 C6 C7 -2.06(11) . . . . ?
Mg1 N2 C4 C3 -39.04(9) . . . . ?
Mg1 N4 C22 C27 18.27(15) . . . . ?
Mg1 N4 C22 C23 -161.89(14) . . . . ?
N1 C7 C8 C9 1.60(16) . . . . ?
N1 C7 C6 N2 3.02(16) . . . . ?
N1 C11 C12 C17 -70.5(5) . . . . ?
N1 C11 C12 C13 110.9(5) . . . . ?
N1 C11 C10 C9 0.79(18) . . . . ?
N1 C11 C12a C17a -74.4(4) . . . . ?
N1 C11 C12a C13a 107.1(4) . . . . ?
N3 C3 C4 N2 61.22(12) . . . . ?
N2 C6 C7 C8 -177.01(14) . . . . ?
N4 C22 C27 C26 -177.84(17) . . . . ?
N4 C22 C23 C24 178.56(17) . . . . ?
C7 C8 C9 C10 0.27(18) . . . . ?
C8 C9 C10 C11 -1.47(18) . . . . ?
C11 C12 C17 C19 -1.2(10) . . . . ?
C11 C12 C17 C16 -179.7(7) . . . . ?
C11 C12 C13 C18 0.7(9) . . . . ?
C11 C12 C13 C14 178.2(5) . . . . ?
C11 C12a C17a C19a -2.4(7) . . . . ?
C11 C12a C17a C16a -178.7(4) . . . . ?
C11 C12a C13a C18a -1.6(8) . . . . ?
C11 C12a C13a C14a 177.3(5) . . . . ?
C22 C27 C26 C25 -0.8(2) . . . . ?
C22 C23 C24 C25 -0.7(2) . . . . ?
C12 C17 C16 C15 1.0(9) . . . . ?
C12 C13 C14 C15 2.5(9) . . . . ?
C17 C16 C15 C14 0.9(9) . . . . ?
C17 C16 C15 C20a -179.7(7) . . . . ?
C27 C26 C25 C24 -1.6(2) . . . . ?
C27 C26 C25 C28 178.3(2) . . . . ?
C13 C14 C15 C16 -2.6(8) . . . . ?
C13 C14 C15 C20a 178.0(7) . . . . ?
C23 C24 C25 C26 2.3(2) . . . . ?
C23 C24 C25 C28 -177.5(2) . . . . ?
C12a C17a C16a C15a 1.5(7) . . . . ?
C12a C13a C14a C15a 1.1(6) . . . . ?
C17a C16a C15a C14a -1.6(6) . . . . ?
C17a C16a C15a C20b 176.6(5) . . . . ?
C13a C14a C15a C16a 0.3(6) . . . . ?
C13a C14a C15a C20b -177.9(5) . . . . ?
C33 C20 C30 C31 1.7(5) . . . . ?
C33 C1a C29 C31 0.3(4) . . . . ?
C20 C30 C31 C29 -0.8(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.252
_oxdiff_exptl_absorpt_empirical_full_min 0.741
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C11 C12 1 1
C11 C17 1 11
C11 C13 1 12
C11 C12a 1 1
C11 C17a 1 11
C11 C13a 1 12
C12 C17 1 2
C12 C13 1 3
C12 C19 1 13
C12 C18 1 14
C12 C14 1 15
C12 C16 1 16
C17 C13 1 17
C17 C19 1 4
C17 C16 1 5
C17 C15 1 18
C13 C18 1 6
C13 C14 1 7
C13 C15 1 19
C19 C16 1 20
C18 C14 1 21
C14 C16 1 22
C14 C15 1 8
C14 C20a 1 23
C16 C15 1 9
C16 C20a 1 24
C15 C20a 1 10
C12a C17a 1 2
C12a C13a 1 3
C12a C19a 1 13
C12a C18a 1 14
C12a C14a 1 15
C12a C16a 1 16
C17a C13a 1 17
C17a C19a 1 4
C17a C16a 1 5
C17a C15a 1 18
C13a C18a 1 6
C13a C14a 1 7
C13a C15a 1 19
C19a C16a 1 20
C18a C14a 1 21
C14a C16a 1 22
C14a C15a 1 8
C14a C20b 1 23
C16a C15a 1 9
C16a C20b 1 24
C15a C20b 1 10

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.5161 0.0374 0.0374
2 0.0200 1.4031 0.0000 0.0000
3 0.0200 1.3984 0.0054 0.0054
4 0.0200 1.5073 0.0117 0.0117
5 0.0200 1.3996 0.0052 0.0052
6 0.0200 1.5039 0.0047 0.0047
7 0.0200 1.4036 0.0196 0.0196
8 0.0200 1.3844 0.0066 0.0066
9 0.0200 1.3864 0.0028 0.0028
10 0.0200 1.5178 0.0078 0.0078
11 0.0400 2.5426 0.0877 0.0877
12 0.0400 2.5099 0.0183 0.0183
13 0.0400 2.5517 0.0179 0.0179
14 0.0400 2.5488 0.0044 0.0044
15 0.0400 2.4192 0.0219 0.0219
16 0.0400 2.4153 0.0068 0.0068
17 0.0400 2.4233 0.0038 0.0038
18 0.0400 2.4357 0.0063 0.0063
19 0.0400 2.4327 0.0043 0.0043
20 0.0400 2.4980 0.0038 0.0038
21 0.0400 2.4899 0.0080 0.0080
22 0.0400 2.3793 0.0020 0.0020
23 0.0400 2.5198 0.0059 0.0059
24 0.0400 2.5310 0.0151 0.0151

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C12 C17 0.004000 -0.000836 0.003979 0.002677
C12 C13 0.004000 -0.001563 0.003793 -0.010012
C12 C19 0.004000 0.001424 -0.000384 -0.006489
C12 C18 0.004000 0.001654 0.000578 -0.008947
C12 C14 0.004000 0.002286 0.003301 -0.001765
C12 C16 0.004000 -0.002075 0.001967 -0.002012
C17 C13 0.004000 0.001206 -0.000431 -0.003136
C17 C19 0.004000 0.001296 -0.002734 -0.001443
C17 C16 0.004000 -0.000806 0.002391 -0.003005
C17 C15 0.004000 0.001886 0.001153 -0.003934
C13 C18 0.004000 -0.000211 -0.001620 -0.006276
C13 C14 0.004000 -0.005272 0.004054 0.005829
C13 C15 0.004000 -0.005262 0.002546 0.001474
C19 C16 0.004000 0.008373 0.002588 0.000333
C18 C14 0.004000 -0.002079 0.001952 0.003198
C14 C16 0.004000 0.002174 0.005644 -0.005597
C14 C15 0.004000 -0.002613 0.004263 0.000655
C14 C20a 0.004000 -0.006601 0.012551 -0.003286
C16 C15 0.004000 -0.001273 -0.000925 -0.000045
C16 C20a 0.004000 0.009875 -0.005117 -0.003664
C15 C20a 0.004000 0.000641 0.005184 0.002516
C12a C17a 0.004000 0.002693 -0.003671 -0.005138
C12a C13a 0.004000 0.001542 -0.003400 0.004253
C12a C19a 0.004000 0.001829 0.000014 -0.005028
C12a C18a 0.004000 -0.002039 0.000437 -0.000907
C12a C14a 0.004000 0.001588 -0.000688 0.002893
C12a C16a 0.004000 0.000896 0.000185 -0.001059
C17a C13a 0.004000 -0.002116 0.000030 0.000188
C17a C19a 0.004000 0.003394 0.000494 -0.009839
C17a C16a 0.004000 0.007268 -0.003410 0.000956
C17a C15a 0.004000 0.008325 -0.002431 -0.000624
C13a C18a 0.004000 -0.000434 0.001002 0.001829
C13a C14a 0.004000 0.001471 -0.000633 -0.000658
C13a C15a 0.004000 -0.001217 -0.000224 0.000947
C19a C16a 0.004000 0.004478 0.001595 0.001840
C18a C14a 0.004000 -0.006401 0.000478 0.000016
C14a C16a 0.004000 0.001942 0.004890 -0.001743
C14a C15a 0.004000 -0.001836 0.001752 -0.000361
C14a C20b 0.004000 -0.006300 0.003574 -0.001133
C16a C15a 0.004000 0.004320 -0.001843 0.003241
C16a C20b 0.004000 0.013698 -0.002519 -0.002447
C15a C20b 0.004000 0.004557 -0.000609 -0.000620
C33 C20 0.004000 -0.000758 0.000549 -0.001945
C33 C29 0.004000 0.000742 0.006111 0.005843
C33 C30 0.004000 -0.001783 -0.002548 -0.002506
C33 C1a 0.004000 0.004000 0.004229 -0.004052
C33 C1b 0.004000 -0.004328 0.014959 -0.018683
C20 C30 0.004000 0.002250 -0.002712 -0.004714
C20 C31 0.004000 0.003734 0.001459 -0.001262
C20 C1a 0.004000 0.003927 0.002908 0.001749
C29 C30 0.004000 0.002330 0.014213 -0.001359
C29 C31 0.004000 0.000025 0.006184 -0.000795
C29 C1a 0.004000 -0.007429 -0.012455 -0.000995
C29 C1b 0.004000 -0.013847 -0.019629 -0.009170
C30 C31 0.004000 0.002210 -0.006807 0.002093
C31 C1a 0.004000 -0.005705 -0.007467 0.008968
C1a C1b 0.004000 -0.007163 -0.000887 -0.012352

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C33 0.1000
C33 0.0050
C20 0.0050
C20 0.1000
C29 0.1000
C29 0.0050
C30 0.1000
C30 0.0050
C31 0.1000
C31 0.0050
C1a 0.1000
C1a 0.0050
C1b 0.1000
C1b 0.0050

####################################################################### 
# 
# 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_dmesdmg_autocm_1
_database_code_depnum_ccdc_archive 'CCDC 2313144'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-04
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.08.07 svn.r83e07e25 for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'C40 H58 Mg2 N6'
_chemical_formula_sum            'C40 H58 Mg2 N6'
_chemical_formula_weight         671.557
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Mg 0.17276 0.17757 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   14.1364(2)
_cell_length_b                   15.1179(2)
_cell_length_c                   18.5001(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3953.71(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21729
_cell_measurement_temperature    99.97(19)
_cell_measurement_theta_max      67.4400
_cell_measurement_theta_min      4.7650
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       block
_exptl_crystal_F_000             1461.304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 9 -4 0.1729
3 -2 -11 0.1146
2 -9 4 0.0507
-2 -2 11 0.0598
-4 3 10 0.0916
8 2 6 0.0362
1 8 6 0.1173
6 7 -4 0.1247
-8 -3 5 0.0758
-6 -3 -8 0.0773
-8 4 -4 0.1570
4 -9 -3 0.0419

_exptl_crystal_preparation       'solvent diffusion'
_exptl_crystal_recrystallization_method 'block red crystal'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9953
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47379
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9953
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         4.78
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  25.00   0.50    1.80    --  -40.58  39.00 156.00  138
  2  ω    -72.00  30.00   0.50    1.80    --  -40.58  89.00 -77.00  204
  3  ω    -78.00   3.00   0.50    1.80    --  -40.58 106.00  11.00  162
  4  ω   -106.00 -25.00   0.50    1.80    --  -40.58 -39.00   1.00  162
  5  ω     25.00 107.00   0.50    1.80    --   40.58  39.00 156.00  164
  6  ω     19.00  78.00   0.50    1.80    --   40.58-106.00 -87.00  118
  7  ω    -21.00  72.00   0.50    1.80    --   40.58 -89.00 167.00  186
  8  ω    -25.00  44.00   0.50    1.80    --   40.58 -39.00   1.00  138
  9  ω    -83.00 -14.00   0.50    7.20    --  -82.50 106.00  11.00  138
 10  ω   -148.00 -67.00   0.50    7.20    --  -82.50 -39.00   1.00  162
 11  ω   -151.00 -82.00   0.50    7.20    --  -82.50-106.00 -87.00  138
 12  ω    -44.00 -16.00   0.50    7.20    --  -82.50  39.00 156.00   56
 13  ω     28.00 108.00   0.50    7.20    --   96.35-106.00 -87.00  160
 14  ω    104.00 165.00   0.50    7.20    --   96.35 106.00  11.00  122
 15  ω    100.00 167.00   0.50    7.20    --   96.35  89.00 -77.00  134
 16  ω     81.00 162.00   0.50    7.20    --   96.35  39.00 156.00  162
 17  ω     26.00 106.00   0.50    7.20    --   96.35 -89.00 167.00  160
 18  ω    -24.00  35.00   0.50    1.80    --  -40.58  12.00 -60.00  118
 19  ω   -108.00 -17.00   0.50    1.80    --  -40.58 -64.00-150.00  182
 20  ω    -24.00  35.00   0.50    1.80    --  -40.58  12.00-120.00  118
 21  ω     28.00  68.00   0.50    7.20    --   96.35 -59.00  90.00   80
 22  ω     30.00  57.00   0.50    7.20    --   96.35 -50.00   0.00   54
 23  ω     30.00  57.00   0.50    7.20    --   96.35 -50.00  60.00   54
 24  ω     30.00  57.00   0.50    7.20    --   96.35 -50.00-180.00   54
 25  ω    105.00 170.00   0.50    7.20    --   96.35  96.00  30.00  130
 26  ω     30.00  57.00   0.50    7.20    --   96.35 -50.00 150.00   54
 27  ω     28.00  68.00   0.50    7.20    --   96.35 -59.00 -30.00   80
 28  ω     28.00  68.00   0.50    7.20    --   96.35 -59.00 -90.00   80
 29  ω     99.00 160.00   0.50    7.20    --   96.35 117.00 -30.00  122
 30  ω     28.00  68.00   0.50    7.20    --   96.35 -59.00-120.00   80
 31  ω     29.00  83.00   0.50    7.20    --   96.35 -68.00  60.00  108
 32  ω     30.00  57.00   0.50    7.20    --   96.35 -50.00 -60.00   54
 33  ω   -108.00 -17.00   0.50    1.80    --  -40.58 -64.00-180.00  182
 34  ω   -109.00 -14.00   0.50    1.80    --  -40.58 -77.00  90.00  190
 35  ω   -109.00 -14.00   0.50    1.80    --  -40.58 -77.00 -90.00  190
 36  ω   -109.00 -14.00   0.50    1.80    --  -40.58 -77.00 150.00  190
 37  ω   -108.00 -17.00   0.50    1.80    --  -40.58 -64.00 -30.00  182
 38  ω   -109.00 -14.00   0.50    1.80    --  -40.58 -77.00  30.00  190
 39  ω   -109.00 -14.00   0.50    1.80    --  -40.58 -77.00 -60.00  190
 40  ω    -25.00  43.00   0.50    1.80    --   40.58 -38.00 -60.00  136
 41  ω     41.00 100.00   0.50    1.80    --   40.58-138.00-180.00  118
 42  ω   -150.00 -58.00   0.50    7.20    --  -82.50 -68.00  60.00  184
 43  ω   -151.00 -61.00   0.50    7.20    --  -82.50 -59.00 -60.00  180
 44  ω     33.00 110.00   0.50    7.20    --   96.35-117.00  90.00  154
 45  ω     72.00 164.00   0.50    7.20    --   96.35  68.00-120.00  184
 46  ω     80.00 164.00   0.50    7.20    --   96.35  42.00-150.00  168
 47  ω     75.00 125.00   0.50    7.20    --   96.35  59.00  60.00  100
 48  ω     77.00 163.00   0.50    7.20    --   96.35  50.00  90.00  172
 49  ω     70.00 165.00   0.50    7.20    --   96.35  77.00 150.00  190
 50  ω     72.00 164.00   0.50    7.20    --   96.35  68.00 -90.00  184
 51  ω     72.00 164.00   0.50    7.20    --   96.35  68.00 -30.00  184
 52  ω     75.00 165.00   0.50    7.20    --   96.35  59.00 120.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                3297
_reflns_number_total             3601
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.2842
_refine_diff_density_min         -0.1680
_refine_diff_density_rms         0.0418
_refine_ls_d_res_high            0.8301
_refine_ls_d_res_low             9.2500
_refine_ls_goodness_of_fit_ref   1.0804
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     331
_refine_ls_number_reflns         3601
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.0784
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+2.0117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0834
_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
2. Restrained distances
 C20-H20a \\sim C20-H1
 with sigma of 0.02
 C20-H20b \\sim C20-H3
 with sigma of 0.02
 C20-H20c \\sim C20-H20d
 with sigma of 0.02
 C19-H19a \\sim C19-H4
 with sigma of 0.02
 C19-H19b \\sim C19-H5
 with sigma of 0.02
 C19-H19c \\sim C19-H19d
 with sigma of 0.02
3. Others
 Sof(H1)=Sof(H3)=Sof(H20d)=1-FVAR(1)
 Sof(H20a)=Sof(H20b)=Sof(H20c)=FVAR(1)
 Sof(H4)=Sof(H5)=Sof(H19d)=1-FVAR(2)
 Sof(H19a)=Sof(H19b)=Sof(H19c)=FVAR(2)
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 6.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         R2SCAN
   BASIS SET:      def2-TZVP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2024-09-04_09-56-47
;
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Mg1 Mg 0.40476(3) 0.53388(3) 0.49033(2) 0.01676(12) Uani 1.000000 . . .
N1 N 0.28614(8) 0.57066(7) 0.55142(6) 0.0194(2) Uani 1.000000 . . .
N2 N 0.36466(8) 0.65161(7) 0.42807(6) 0.0217(3) Uani 1.000000 . . .
N3 N 0.34353(8) 0.46781(8) 0.39389(6) 0.0237(3) Uani 1.000000 . . .
C13 C 0.31244(9) 0.39401(9) 0.66472(7) 0.0219(3) Uani 1.000000 . . .
C1 C 0.22971(9) 0.62544(9) 0.50775(7) 0.0210(3) Uani 1.000000 . . .
C12 C 0.31042(9) 0.48686(9) 0.66360(7) 0.0189(3) Uani 1.000000 . . .
C11 C 0.24714(9) 0.53649(9) 0.61283(7) 0.0206(3) Uani 1.000000 . . .
C14 C 0.36688(10) 0.35076(10) 0.71703(7) 0.0251(3) Uani 1.000000 . . .
H14 H 0.3682(11) 0.2791(11) 0.7163(8) 0.0301(4) Uiso 1.000000 R . .
C15 C 0.41946(9) 0.39712(10) 0.76831(7) 0.0238(3) Uani 1.000000 . . .
C17 C 0.36302(9) 0.53475(9) 0.71487(7) 0.0204(3) Uani 1.000000 . . .
C16 C 0.41680(9) 0.48920(10) 0.76611(7) 0.0235(3) Uani 1.000000 . . .
H16 H 0.4556(11) 0.5270(10) 0.8053(8) 0.0282(4) Uiso 1.000000 R . .
C2 C 0.26694(9) 0.66596(9) 0.44796(7) 0.0230(3) Uani 1.000000 . . .
H2 H 0.2231(11) 0.7075(10) 0.4122(8) 0.0276(4) Uiso 1.000000 R . .
C8 C 0.13108(10) 0.63741(10) 0.52596(8) 0.0272(3) Uani 1.000000 . . .
H8 H 0.0867(11) 0.6800(11) 0.4900(9) 0.0327(4) Uiso 1.000000 R . .
C18 C 0.36027(11) 0.63447(10) 0.71617(8) 0.0290(3) Uani 1.000000 . . .
H18a H 0.3786(12) 0.6611(12) 0.6643(10) 0.0434(5) Uiso 1.000000 R . .
H18b H 0.2892(13) 0.6608(12) 0.7259(9) 0.0434(5) Uiso 1.000000 R . .
H18c H 0.4105(13) 0.6627(12) 0.7546(10) 0.0434(5) Uiso 1.000000 R . .
C4 C 0.37369(10) 0.62106(11) 0.35256(8) 0.0285(3) Uani 1.000000 . . .
H4a H 0.3487(11) 0.6741(11) 0.3171(9) 0.0342(4) Uiso 1.000000 R . .
H4b H 0.4492(12) 0.6097(11) 0.3423(8) 0.0342(4) Uiso 1.000000 R . .
C5 C 0.31707(11) 0.53777(11) 0.34143(7) 0.0284(3) Uani 1.000000 . . .
H5a H 0.3232(12) 0.5134(11) 0.2857(9) 0.0340(4) Uiso 1.000000 R . .
H5b H 0.2401(12) 0.5539(11) 0.3520(9) 0.0340(4) Uiso 1.000000 R . .
C10 C 0.15440(10) 0.54866(11) 0.63250(8) 0.0295(3) Uani 1.000000 . . .
H10 H 0.1298(12) 0.5203(11) 0.6825(9) 0.0354(4) Uiso 1.000000 R . .
C20 C 0.47811(12) 0.34951(12) 0.82397(9) 0.0339(4) Uani 1.000000 D . .
H20a H 0.438(2) 0.295(2) 0.846(2) 0.0508(6) Uiso 0.59(3) DR P 1
H20b H 0.545(2) 0.326(3) 0.8028(19) 0.0508(6) Uiso 0.59(3) DR P 1
H20c H 0.501(3) 0.392(2) 0.8679(18) 0.0508(6) Uiso 0.59(3) DR P 1
C9 C 0.09435(10) 0.59881(11) 0.58613(8) 0.0327(4) Uani 1.000000 . . .
H9 H 0.0198(12) 0.6073(11) 0.5994(9) 0.0393(4) Uiso 1.000000 R . .
C19 C 0.25875(12) 0.34017(11) 0.60999(9) 0.0328(4) Uani 1.000000 D . .
H19a H 0.200(2) 0.375(2) 0.5859(18) 0.0493(5) Uiso 0.66(3) DR P 1
H19b H 0.306(2) 0.322(2) 0.5631(15) 0.0493(5) Uiso 0.66(3) DR P 1
H19c H 0.231(3) 0.2816(19) 0.6328(16) 0.0493(5) Uiso 0.66(3) DR P 1
C3 C 0.42284(11) 0.73095(10) 0.43913(10) 0.0337(4) Uani 1.000000 . . .
H3a H 0.4082(13) 0.7479(14) 0.4983(11) 0.0505(5) Uiso 1.000000 R . .
H3b H 0.5001(13) 0.7102(12) 0.4247(10) 0.0505(5) Uiso 1.000000 R . .
H3c H 0.3957(13) 0.7877(13) 0.4031(10) 0.0505(5) Uiso 1.000000 R . .
C7 C 0.26067(12) 0.41356(12) 0.41186(9) 0.0362(4) Uani 1.000000 . . .
H7a H 0.2843(14) 0.3599(14) 0.4477(11) 0.0543(6) Uiso 1.000000 R . .
H7b H 0.2053(15) 0.4603(14) 0.4377(11) 0.0543(6) Uiso 1.000000 R . .
H7c H 0.2324(14) 0.3830(13) 0.3621(10) 0.0543(6) Uiso 1.000000 R . .
C6 C 0.41789(12) 0.41075(11) 0.36300(9) 0.0349(4) Uani 1.000000 . . .
H6a H 0.4794(14) 0.4500(13) 0.3495(10) 0.0524(6) Uiso 1.000000 R . .
H6b H 0.4417(14) 0.3589(13) 0.4026(11) 0.0524(6) Uiso 1.000000 R . .
H6c H 0.3895(13) 0.3764(13) 0.3138(11) 0.0524(6) Uiso 1.000000 R . .
H H 0.4672(12) 0.4271(12) 0.5291(9) 0.029(5) Uiso 1.000000 . . .
H1 H 0.450(4) 0.364(4) 0.8760(19) 0.051(15) Uiso 0.41(3) D P 2
H3 H 0.483(3) 0.280(2) 0.812(2) 0.035(12) Uiso 0.41(3) D P 2
H20d H 0.548(2) 0.373(4) 0.824(3) 0.047(14) Uiso 0.41(3) D P 2
H4 H 0.248(7) 0.366(6) 0.557(3) 0.10(3) Uiso 0.34(3) DR P 2
H5 H 0.287(4) 0.273(2) 0.615(3) 0.031(15) Uiso 0.34(3) DR P 2
H19d H 0.190(3) 0.328(4) 0.635(3) 0.040(16) Uiso 0.34(3) DR P 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0971(12) . ?
Mg1 N2 2.1945(12) . ?
Mg1 N3 2.2205(12) . ?
Mg1 H 1.938(18) 5_666 y
Mg1 H 1.974(17) . y
N1 C1 1.4052(17) . ?
N1 C11 1.3644(16) . ?
N2 C2 1.4459(16) . ?
N2 C4 1.4769(18) . ?
N2 C3 1.4688(18) . ?
N3 C5 1.4832(19) . ?
N3 C7 1.4681(19) . ?
N3 C6 1.4750(19) . ?
C13 C12 1.4041(19) . ?
C13 C14 1.3988(19) . ?
C13 C19 1.505(2) . ?
C1 C2 1.3696(19) . ?
C1 C8 1.4459(18) . ?
C12 C11 1.4984(18) . ?
C12 C17 1.4059(19) . ?
C11 C10 1.3729(19) . ?
C14 H14 1.083(16) . y
C14 C15 1.394(2) . ?
C15 C16 1.393(2) . ?
C15 C20 1.5053(19) . ?
C17 C16 1.3966(18) . ?
C17 C18 1.508(2) . ?
C16 H16 1.074(15) . y
C2 H2 1.102(15) . y
C8 H8 1.118(17) . y
C8 C9 1.360(2) . ?
C18 H18a 1.073(18) . y
C18 H18b 1.096(18) . y
C18 H18c 1.092(18) . y
C4 H4a 1.095(16) . y
C4 H4b 1.098(16) . y
C4 C5 1.506(2) . ?
C5 H5a 1.098(16) . y
C5 H5b 1.132(17) . y
C10 H10 1.077(17) . y
C10 C9 1.425(2) . ?
C20 H20a 1.08(3) . y
C20 H20b 1.08(3) . y
C20 H20c 1.08(3) . y
C20 H1 1.07(3) . y
C20 H3 1.07(3) . y
C20 H20d 1.05(3) . y
C9 H9 1.089(17) . y
C19 H19a 1.08(2) . y
C19 H19b 1.13(2) . y
C19 H19c 1.06(2) . y
C19 H4 1.07(4) . y
C19 H5 1.10(3) . y
C19 H19d 1.09(3) . y
C3 H3a 1.14(2) . y
C3 H3b 1.167(19) . y
C3 H3c 1.15(2) . y
C7 H7a 1.10(2) . y
C7 H7b 1.16(2) . y
C7 H7c 1.105(19) . y
C6 H6a 1.08(2) . y
C6 H6b 1.13(2) . y
C6 H6c 1.12(2) . y

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
N2 Mg1 N1 82.02(4) . . ?
N3 Mg1 N1 103.92(5) . . ?
N3 Mg1 N2 80.93(5) . . ?
H Mg1 N1 140.1(5) 5_666 . ?
H Mg1 N1 112.2(5) . . ?
H Mg1 N2 84.1(5) 5_666 . ?
H Mg1 N2 165.7(5) . . ?
H Mg1 N3 95.7(5) . . ?
H Mg1 N3 110.6(5) 5_666 . ?
C1 N1 Mg1 107.48(8) . . ?
C11 N1 Mg1 132.17(9) . . ?
C11 N1 C1 118.20(11) . . ?
C2 N2 Mg1 103.59(8) . . ?
C4 N2 Mg1 102.74(8) . . ?
C4 N2 C2 111.73(11) . . ?
C3 N2 Mg1 116.40(9) . . ?
C3 N2 C2 112.15(11) . . ?
C3 N2 C4 109.79(12) . . ?
C5 N3 Mg1 107.66(9) . . ?
C7 N3 Mg1 112.35(9) . . ?
C7 N3 C5 110.20(12) . . ?
C6 N3 Mg1 107.25(9) . . ?
C6 N3 C5 110.08(11) . . ?
C6 N3 C7 109.24(13) . . ?
C14 C13 C12 119.26(13) . . ?
C19 C13 C12 121.38(13) . . ?
C19 C13 C14 119.35(13) . . ?
C2 C1 N1 120.65(12) . . ?
C8 C1 N1 119.16(12) . . ?
C8 C1 C2 120.18(12) . . ?
C11 C12 C13 121.46(12) . . ?
C17 C12 C13 119.61(12) . . ?
C17 C12 C11 118.74(12) . . ?
C12 C11 N1 118.06(11) . . ?
C10 C11 N1 123.76(12) . . ?
C10 C11 C12 118.10(12) . . ?
H14 C14 C13 117.9(8) . . ?
C15 C14 C13 121.94(13) . . ?
C15 C14 H14 120.1(8) . . ?
C16 C15 C14 117.91(12) . . ?
C20 C15 C14 121.25(14) . . ?
C20 C15 C16 120.84(14) . . ?
C16 C17 C12 119.46(13) . . ?
C18 C17 C12 120.79(12) . . ?
C18 C17 C16 119.73(13) . . ?
C17 C16 C15 121.82(13) . . ?
H16 C16 C15 119.9(8) . . ?
H16 C16 C17 118.3(8) . . ?
C1 C2 N2 120.36(12) . . ?
H2 C2 N2 118.0(8) . . ?
H2 C2 C1 121.6(8) . . ?
H8 C8 C1 118.3(8) . . ?
C9 C8 C1 120.34(13) . . ?
C9 C8 H8 121.3(8) . . ?
H18a C18 C17 110.7(10) . . ?
H18b C18 C17 112.9(9) . . ?
H18b C18 H18a 103.5(13) . . ?
H18c C18 C17 112.6(9) . . ?
H18c C18 H18a 106.2(13) . . ?
H18c C18 H18b 110.3(13) . . ?
H4a C4 N2 108.1(8) . . ?
H4b C4 N2 107.2(8) . . ?
H4b C4 H4a 109.0(12) . . ?
C5 C4 N2 110.16(11) . . ?
C5 C4 H4a 111.1(8) . . ?
C5 C4 H4b 111.2(9) . . ?
C4 C5 N3 111.88(12) . . ?
H5a C5 N3 110.8(9) . . ?
H5a C5 C4 111.6(9) . . ?
H5b C5 N3 106.4(8) . . ?
H5b C5 C4 107.9(8) . . ?
H5b C5 H5a 108.0(12) . . ?
H10 C10 C11 118.8(9) . . ?
C9 C10 C11 118.72(13) . . ?
C9 C10 H10 122.4(9) . . ?
H20a C20 C15 109.4(18) . . ?
H20b C20 C15 112.9(18) . . ?
H20b C20 H20a 110(3) . . ?
H20c C20 C15 113.1(18) . . ?
H20c C20 H20a 109(3) . . ?
H20c C20 H20b 102(3) . . ?
H1 C20 C15 108(3) . . ?
H1 C20 H20a 68(3) . . ?
H1 C20 H20b 136(3) . . ?
H1 C20 H20c 47(3) . . ?
H3 C20 C15 111(2) . . ?
H3 C20 H20a 50(2) . . ?
H3 C20 H20b 64(3) . . ?
H3 C20 H20c 136(3) . . ?
H3 C20 H1 114(3) . . ?
H20d C20 C15 111(3) . . ?
H20d C20 H20a 139(3) . . ?
H20d C20 H20b 44(3) . . ?
H20d C20 H20c 62(3) . . ?
H20d C20 H1 107(4) . . ?
H20d C20 H3 106(3) . . ?
C10 C9 C8 119.58(13) . . ?
H9 C9 C8 120.2(9) . . ?
H9 C9 C10 120.2(9) . . ?
H19a C19 C13 113.6(16) . . ?
H19b C19 C13 110.6(15) . . ?
H19b C19 H19a 105(2) . . ?
H19c C19 C13 111.9(16) . . ?
H19c C19 H19a 107(2) . . ?
H19c C19 H19b 109(2) . . ?
H4 C19 C13 120(5) . . ?
H4 C19 H19a 48(5) . . ?
H4 C19 H19b 58(5) . . ?
H4 C19 H19c 128(5) . . ?
H5 C19 C13 105(3) . . ?
H5 C19 H19a 140(3) . . ?
H5 C19 H19b 68(3) . . ?
H5 C19 H19c 48(3) . . ?
H5 C19 H4 118(5) . . ?
H19d C19 C13 105(3) . . ?
H19d C19 H19a 65(3) . . ?
H19d C19 H19b 144(3) . . ?
H19d C19 H19c 50(3) . . ?
H19d C19 H4 109(5) . . ?
H19d C19 H5 98(4) . . ?
H3a C3 N2 102.4(10) . . ?
H3b C3 N2 105.8(9) . . ?
H3b C3 H3a 116.6(14) . . ?
H3c C3 N2 109.9(10) . . ?
H3c C3 H3a 109.2(14) . . ?
H3c C3 H3b 112.3(13) . . ?
H7a C7 N3 107.9(11) . . ?
H7b C7 N3 107.0(10) . . ?
H7b C7 H7a 114.0(14) . . ?
H7c C7 N3 109.5(10) . . ?
H7c C7 H7a 107.7(14) . . ?
H7c C7 H7b 110.8(14) . . ?
H6a C6 N3 110.0(10) . . ?
H6b C6 N3 111.6(10) . . ?
H6b C6 H6a 107.0(14) . . ?
H6c C6 N3 109.3(10) . . ?
H6c C6 H6a 110.8(14) . . ?
H6c C6 H6b 108.2(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 N1 C1 C2 -18.78(10) . . . . ?
Mg1 N1 C1 C8 160.16(9) . . . . ?
Mg1 N1 C11 C12 25.96(13) . . . . ?
Mg1 N1 C11 C10 -157.38(13) . . . . ?
Mg1 N2 C2 C1 16.00(10) . . . . ?
Mg1 N2 C4 C5 53.46(9) . . . . ?
Mg1 N3 C5 C4 24.28(9) . . . . ?
N1 C1 C2 N2 1.18(15) . . . . ?
N1 C1 C8 C9 2.46(16) . . . . ?
N1 C11 C12 C13 -100.50(13) . . . . ?
N1 C11 C12 C17 84.58(13) . . . . ?
N1 C11 C10 C9 0.83(17) . . . . ?
N2 C2 C1 C8 -177.75(13) . . . . ?
N2 C4 C5 N3 -54.76(12) . . . . ?
C13 C12 C11 C10 82.65(15) . . . . ?
C13 C12 C17 C16 0.19(14) . . . . ?
C13 C12 C17 C18 -178.45(12) . . . . ?
C13 C14 C15 C16 -0.22(16) . . . . ?
C13 C14 C15 C20 -179.66(13) . . . . ?
C1 C8 C9 C10 1.98(18) . . . . ?
C12 C11 C10 C9 177.49(14) . . . . ?
C12 C17 C16 C15 -0.44(15) . . . . ?
C11 C10 C9 C8 -3.66(18) . . . . ?
C14 C15 C16 C17 0.45(15) . . . . ?
C15 C16 C17 C18 178.21(13) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C20 H20a 1 1
C20 H20b 1 2
C20 H20c 1 3
C20 H1 1 1
C20 H3 1 2
C20 H20d 1 3
C19 H19a 1 4
C19 H19b 1 5
C19 H19c 1 6
C19 H4 1 4
C19 H5 1 5
C19 H19d 1 6

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.0721 0.0067 0.0067
2 0.0200 1.0798 0.0051 0.0051
3 0.0200 1.0680 0.0162 0.0162
4 0.0200 1.0743 0.0060 0.0060
5 0.0200 1.1158 0.0154 0.0154
6 0.0200 1.0745 0.0177 0.0177

