# Electronic Supplementary Material (ESI) 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_MT118_0m
_database_code_depnum_ccdc_archive 'CCDC 2296934'
loop_
_audit_author_name
_audit_author_address
'Ming-Tsz Chen'
;Providence University
Taiwan
;
_audit_update_record             
;
2023-09-23 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H81 Cl2 Mg4 N8 O10'
_chemical_formula_sum            'C76 H81 Cl2 Mg4 N8 O10'
_chemical_formula_weight         1434.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8220(19)
_cell_length_b                   18.680(3)
_cell_length_c                   18.011(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.400(8)
_cell_angle_gamma                90
_cell_volume                     3556.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    69603
_cell_measurement_theta_min      3.1815
_cell_measurement_theta_max      27.78

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             1510
_exptl_transmission_factor_min   0.8128
_exptl_transmission_factor_max   0.9281
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.192
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67660
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.282
_diffrn_reflns_theta_max         27.930
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8488
_reflns_number_gt                6243
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;

_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0776P)²+4.8058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8488
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1681
_refine_ls_wR_factor_gt          0.1475
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.54288(7) 1.14392(4) 0.04517(5) 0.01824(18) Uani 1 1 d . . . . .
Mg2 Mg 0.40819(7) 0.99878(4) 0.06174(4) 0.01749(17) Uani 1 1 d . . . . .
Cl1 Cl 0.27736(7) 0.90825(4) -0.01136(4) 0.03336(17) Uani 1 1 d . . . . .
O1 O 0.43291(15) 1.06313(8) -0.02572(9) 0.0178(3) Uani 1 1 d . . . . .
O2 O 0.63243(18) 1.36037(10) 0.11301(12) 0.0326(4) Uani 1 1 d . . . . .
O3 O 0.51016(15) 1.07873(8) 0.12573(9) 0.0194(3) Uani 1 1 d . . . . .
O4 O 0.09478(17) 0.98577(10) 0.18150(11) 0.0296(4) Uani 1 1 d . . . . .
O5 O 0.5055(3) 1.60840(17) 0.19378(16) 0.0648(8) Uani 1 1 d . . . . .
N1 N 0.39117(18) 1.20433(10) -0.00835(12) 0.0204(4) Uani 1 1 d . . . . .
N2 N 0.63251(19) 1.24344(11) 0.08264(12) 0.0227(4) Uani 1 1 d . . . . .
N3 N 0.46900(19) 0.94616(10) 0.17394(11) 0.0194(4) Uani 1 1 d . . . . .
H3B H 0.547(3) 0.9270(16) 0.1733(17) 0.026(7) Uiso 1 1 d . . . . .
N4 N 0.23535(18) 1.01869(10) 0.11196(12) 0.0203(4) Uani 1 1 d . . . . .
C1 C 0.3389(2) 1.09531(12) -0.07875(13) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.3190(2) 1.16990(12) -0.07250(13) 0.0193(4) Uani 1 1 d . . . . .
C3 C 0.2351(2) 1.20298(14) -0.13308(15) 0.0253(5) Uani 1 1 d . . . . .
H3A H 0.2259 1.2536 -0.1329 0.030 Uiso 1 1 calc R U . . .
C4 C 0.1652(2) 1.16394(14) -0.19314(15) 0.0275(5) Uani 1 1 d . . . . .
H4A H 0.1082 1.1878 -0.2329 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1782(2) 1.09013(14) -0.19523(15) 0.0263(5) Uani 1 1 d . . . . .
H5A H 0.1278 1.0630 -0.2351 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2662(2) 1.05637(13) -0.13820(14) 0.0214(5) Uani 1 1 d . . . . .
H6A H 0.2768 1.0060 -0.1400 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3461(2) 1.26323(12) 0.02257(14) 0.0215(5) Uani 1 1 d . . . . .
C8 C 0.4297(2) 1.30819(13) 0.07468(14) 0.0237(5) Uani 1 1 d . . . . .
C9 C 0.3831(3) 1.36584(14) 0.11097(17) 0.0325(6) Uani 1 1 d . . . . .
H9A H 0.4408 1.3944 0.1460 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2562(3) 1.38185(16) 0.09706(19) 0.0388(7) Uani 1 1 d . . . . .
H10A H 0.2259 1.4209 0.1219 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1729(3) 1.33920(15) 0.04544(18) 0.0327(6) Uani 1 1 d . . . . .
H11A H 0.0850 1.3498 0.0348 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2154(2) 1.28235(13) 0.00983(16) 0.0263(5) Uani 1 1 d . . . . .
H12A H 0.1556 1.2545 -0.0247 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5663(2) 1.29955(13) 0.08977(14) 0.0233(5) Uani 1 1 d . . . . .
C14 C 0.7645(3) 1.34041(16) 0.13134(19) 0.0374(7) Uani 1 1 d . . . . .
H14A H 0.7969 1.3391 0.1871 0.045 Uiso 1 1 calc R U . . .
H14B H 0.8159 1.3746 0.1088 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7683(2) 1.26567(15) 0.09674(17) 0.0315(6) Uani 1 1 d . . . . .
C16 C 0.8503(3) 1.21509(19) 0.1518(2) 0.0505(9) Uani 1 1 d . . . . .
H16A H 0.9387 1.2306 0.1603 0.076 Uiso 1 1 calc R U . . .
H16B H 0.8228 1.2153 0.2002 0.076 Uiso 1 1 calc R U . . .
H16C H 0.8424 1.1666 0.1307 0.076 Uiso 1 1 calc R U . . .
C17 C 0.8090(3) 1.26951(19) 0.0205(2) 0.0480(8) Uani 1 1 d . . . . .
H17A H 0.8979 1.2841 0.0291 0.072 Uiso 1 1 calc R U . . .
H17B H 0.7987 1.2224 -0.0039 0.072 Uiso 1 1 calc R U . . .
H17C H 0.7564 1.3046 -0.0125 0.072 Uiso 1 1 calc R U . . .
C18 C 0.5130(2) 1.07227(13) 0.19989(13) 0.0194(4) Uani 1 1 d . . . . .
C19 C 0.4876(2) 1.00472(13) 0.22850(13) 0.0202(5) Uani 1 1 d . . . . .
C20 C 0.4837(3) 0.99587(15) 0.30427(15) 0.0288(5) Uani 1 1 d . . . . .
H20A H 0.4664 0.9501 0.3226 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5050(3) 1.05405(17) 0.35360(16) 0.0373(7) Uani 1 1 d . . . . .
H21A H 0.5012 1.0483 0.4055 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5316(3) 1.12028(16) 0.32665(16) 0.0342(6) Uani 1 1 d . . . . .
H22A H 0.5469 1.1599 0.3604 0.041 Uiso 1 1 calc R U . . .
C23 C 0.5364(2) 1.12964(14) 0.25047(15) 0.0264(5) Uani 1 1 d . . . . .
H23A H 0.5557 1.1754 0.2329 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3856(2) 0.88901(13) 0.18424(13) 0.0207(5) Uani 1 1 d . . . . .
C25 C 0.2569(2) 0.90187(13) 0.17698(14) 0.0229(5) Uani 1 1 d . . . . .
C26 C 0.1771(3) 0.84526(14) 0.18614(16) 0.0298(6) Uani 1 1 d . . . . .
H26A H 0.0898 0.8540 0.1836 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2243(3) 0.77664(15) 0.19881(18) 0.0349(6) Uani 1 1 d . . . . .
H27A H 0.1695 0.7383 0.2045 0.042 Uiso 1 1 calc R U . . .
C28 C 0.3514(3) 0.76378(14) 0.20328(16) 0.0320(6) Uani 1 1 d . . . . .
H28A H 0.3835 0.7164 0.2111 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4323(2) 0.81982(13) 0.19633(15) 0.0261(5) Uani 1 1 d . . . . .
H29A H 0.5198 0.8108 0.1999 0.031 Uiso 1 1 calc R U . . .
C30 C 0.1996(2) 0.97223(13) 0.15473(14) 0.0222(5) Uani 1 1 d . . . . .
C31 C 0.0410(2) 1.05096(14) 0.14407(16) 0.0285(5) Uani 1 1 d . . . . .
H31A H 0.0214 1.0856 0.1815 0.034 Uiso 1 1 calc R U . . .
H31B H -0.0374 1.0405 0.1059 0.034 Uiso 1 1 calc R U . . .
C32 C 0.1447(2) 1.08052(13) 0.10546(14) 0.0224(5) Uani 1 1 d . . . . .
C33 C 0.2145(3) 1.14350(14) 0.14907(17) 0.0311(6) Uani 1 1 d . . . . .
H33A H 0.1570 1.1845 0.1456 0.047 Uiso 1 1 calc R U . . .
H33B H 0.2444 1.1302 0.2025 0.047 Uiso 1 1 calc R U . . .
H33C H 0.2869 1.1564 0.1272 0.047 Uiso 1 1 calc R U . . .
C34 C 0.0916(2) 1.09897(14) 0.02292(15) 0.0280(5) Uani 1 1 d . . . . .
H34A H 0.0329 1.1393 0.0200 0.042 Uiso 1 1 calc R U . . .
H34B H 0.1610 1.1121 -0.0016 0.042 Uiso 1 1 calc R U . . .
H34C H 0.0467 1.0574 -0.0031 0.042 Uiso 1 1 calc R U . . .
C35 C 0.4091(5) 1.5710(3) 0.1428(3) 0.0701(12) Uani 1 1 d . . . . .
H35A H 0.3299 1.5994 0.1314 0.084 Uiso 1 1 calc R U . . .
H35B H 0.3916 1.5243 0.1644 0.084 Uiso 1 1 calc R U . . .
C36 C 0.4609(7) 1.5608(4) 0.0723(3) 0.106(2) Uani 1 1 d . . . . .
H36A H 0.4329 1.5144 0.0477 0.127 Uiso 1 1 calc R U . . .
H36B H 0.4326 1.5998 0.0354 0.127 Uiso 1 1 calc R U . . .
C37 C 0.6018(5) 1.5622(3) 0.0998(3) 0.0776(14) Uani 1 1 d . . . . .
H37A H 0.6361 1.5138 0.1142 0.093 Uiso 1 1 calc R U . . .
H37B H 0.6443 1.5826 0.0610 0.093 Uiso 1 1 calc R U . . .
C38 C 0.6148(6) 1.6088(4) 0.1657(4) 0.133(3) Uani 1 1 d . . . . .
H38A H 0.6868 1.5925 0.2058 0.160 Uiso 1 1 calc R U . . .
H38B H 0.6328 1.6582 0.1513 0.160 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
Mg1 O3 1.9834(18) . ?
Mg1 N1 2.054(2) . ?
Mg1 N2 2.138(2) . ?
Mg1 O1 2.1613(18) . ?
Mg1 Cl1 2.3693(11) 3_675 ?
Mg1 Mg2 3.1226(11) . ?
Mg1 Mg2 3.3959(12) 3_675 ?
Mg2 O1 2.0442(18) . ?
Mg2 O3 2.0567(18) . ?
Mg2 N3 2.216(2) . ?
Mg2 N4 2.276(2) . ?
Mg2 O1 2.2793(18) 3_675 ?
Mg2 Cl1 2.4079(10) . ?
Mg2 C18 2.855(2) . ?
Mg2 Mg2 3.2856(16) 3_675 ?
Mg2 Mg1 3.3960(12) 3_675 ?
Cl1 Mg1 2.3693(11) 3_675 ?
O1 C1 1.375(3) . ?
O1 Mg2 2.2792(17) 3_675 ?
O2 C13 1.360(3) . ?
O2 C14 1.445(3) . ?
O3 C18 1.335(3) . ?
O4 C30 1.348(3) . ?
O4 C31 1.452(3) . ?
O5 C38 1.382(6) . ?
O5 C35 1.417(5) . ?
N1 C7 1.369(3) . ?
N1 C2 1.404(3) . ?
N2 C13 1.292(3) . ?
N2 C15 1.495(3) . ?
N3 C24 1.436(3) . ?
N3 C19 1.455(3) . ?
N3 H3B 0.92(3) . ?
N4 C30 1.275(3) . ?
N4 C32 1.504(3) . ?
C1 C6 1.390(3) . ?
C1 C2 1.418(3) . ?
C2 C3 1.404(3) . ?
C3 C4 1.387(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.393(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.429(3) . ?
C7 C12 1.429(3) . ?
C8 C9 1.408(4) . ?
C8 C13 1.453(3) . ?
C9 C10 1.375(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.397(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.370(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C14 C15 1.533(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.512(4) . ?
C15 C17 1.531(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.394(3) . ?
C18 C19 1.412(3) . ?
C19 C20 1.384(3) . ?
C20 C21 1.391(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.395(4) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C29 1.388(3) . ?
C24 C25 1.391(3) . ?
C25 C26 1.397(3) . ?
C25 C30 1.472(3) . ?
C26 C27 1.381(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.381(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.387(4) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C31 C32 1.543(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.514(4) . ?
C32 C33 1.522(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.506(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.499(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.455(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mg1 N1 115.49(8) . . ?
O3 Mg1 N2 116.30(8) . . ?
N1 Mg1 N2 86.16(8) . . ?
O3 Mg1 O1 80.87(7) . . ?
N1 Mg1 O1 79.81(7) . . ?
N2 Mg1 O1 161.53(8) . . ?
O3 Mg1 Cl1 102.77(6) . 3_675 ?
N1 Mg1 Cl1 136.30(7) . 3_675 ?
N2 Mg1 Cl1 95.56(6) . 3_675 ?
O1 Mg1 Cl1 86.52(5) . 3_675 ?
O3 Mg1 Mg2 40.25(5) . . ?
N1 Mg1 Mg2 100.34(6) . . ?
N2 Mg1 Mg2 156.10(7) . . ?
O1 Mg1 Mg2 40.64(5) . . ?
Cl1 Mg1 Mg2 95.36(3) 3_675 . ?
O3 Mg1 Mg2 90.40(6) . 3_675 ?
N1 Mg1 Mg2 111.81(7) . 3_675 ?
N2 Mg1 Mg2 138.25(7) . 3_675 ?
O1 Mg1 Mg2 41.42(5) . 3_675 ?
Cl1 Mg1 Mg2 45.15(2) 3_675 3_675 ?
Mg2 Mg1 Mg2 60.36(3) . 3_675 ?
O1 Mg2 O3 82.04(7) . . ?
O1 Mg2 N3 154.30(8) . . ?
O3 Mg2 N3 78.03(7) . . ?
O1 Mg2 N4 117.70(8) . . ?
O3 Mg2 N4 92.67(7) . . ?
N3 Mg2 N4 79.55(8) . . ?
O1 Mg2 O1 81.23(7) . 3_675 ?
O3 Mg2 O1 100.44(7) . 3_675 ?
N3 Mg2 O1 86.56(7) . 3_675 ?
N4 Mg2 O1 158.52(7) . 3_675 ?
O1 Mg2 Cl1 98.66(6) . . ?
O3 Mg2 Cl1 176.52(6) . . ?
N3 Mg2 Cl1 102.22(6) . . ?
N4 Mg2 Cl1 83.98(6) . . ?
O1 Mg2 Cl1 83.04(5) 3_675 . ?
O1 Mg2 C18 107.20(7) . . ?
O3 Mg2 C18 25.52(7) . . ?
N3 Mg2 C18 55.53(7) . . ?
N4 Mg2 C18 77.38(7) . . ?
O1 Mg2 C18 108.02(7) 3_675 . ?
Cl1 Mg2 C18 153.02(6) . . ?
O1 Mg2 Mg1 43.52(5) . . ?
O3 Mg2 Mg1 38.54(5) . . ?
N3 Mg2 Mg1 114.77(6) . . ?
N4 Mg2 Mg1 109.66(6) . . ?
O1 Mg2 Mg1 90.99(5) 3_675 . ?
Cl1 Mg2 Mg1 142.12(4) . . ?
C18 Mg2 Mg1 63.87(5) . . ?
O1 Mg2 Mg2 43.28(5) . 3_675 ?
O3 Mg2 Mg2 92.26(6) . 3_675 ?
N3 Mg2 Mg2 121.26(7) . 3_675 ?
N4 Mg2 Mg2 159.18(7) . 3_675 ?
O1 Mg2 Mg2 37.95(4) 3_675 3_675 ?
Cl1 Mg2 Mg2 90.55(4) . 3_675 ?
C18 Mg2 Mg2 113.49(6) . 3_675 ?
Mg1 Mg2 Mg2 63.94(3) . 3_675 ?
O1 Mg2 Mg1 87.85(5) . 3_675 ?
O3 Mg2 Mg1 139.24(6) . 3_675 ?
N3 Mg2 Mg1 96.71(6) . 3_675 ?
N4 Mg2 Mg1 126.51(6) . 3_675 ?
O1 Mg2 Mg1 38.85(4) 3_675 3_675 ?
Cl1 Mg2 Mg1 44.24(3) . 3_675 ?
C18 Mg2 Mg1 142.24(5) . 3_675 ?
Mg1 Mg2 Mg1 119.64(3) . 3_675 ?
Mg2 Mg2 Mg1 55.70(3) 3_675 3_675 ?
Mg1 Cl1 Mg2 90.61(4) 3_675 . ?
C1 O1 Mg2 126.33(14) . . ?
C1 O1 Mg1 109.67(13) . . ?
Mg2 O1 Mg1 95.85(7) . . ?
C1 O1 Mg2 121.00(13) . 3_675 ?
Mg2 O1 Mg2 98.77(7) . 3_675 ?
Mg1 O1 Mg2 99.73(7) . 3_675 ?
C13 O2 C14 106.5(2) . . ?
C18 O3 Mg1 144.90(15) . . ?
C18 O3 Mg2 112.90(14) . . ?
Mg1 O3 Mg2 101.22(8) . . ?
C30 O4 C31 105.97(19) . . ?
C38 O5 C35 109.6(4) . . ?
C7 N1 C2 121.3(2) . . ?
C7 N1 Mg1 124.69(16) . . ?
C2 N1 Mg1 112.46(15) . . ?
C13 N2 C15 107.7(2) . . ?
C13 N2 Mg1 120.87(17) . . ?
C15 N2 Mg1 131.13(16) . . ?
C24 N3 C19 118.13(19) . . ?
C24 N3 Mg2 112.07(15) . . ?
C19 N3 Mg2 104.66(14) . . ?
C24 N3 H3B 108.5(19) . . ?
C19 N3 H3B 107.9(19) . . ?
Mg2 N3 H3B 104.8(19) . . ?
C30 N4 C32 106.99(19) . . ?
C30 N4 Mg2 120.74(16) . . ?
C32 N4 Mg2 132.27(15) . . ?
O1 C1 C6 121.2(2) . . ?
O1 C1 C2 118.5(2) . . ?
C6 C1 C2 120.3(2) . . ?
N1 C2 C3 126.2(2) . . ?
N1 C2 C1 116.6(2) . . ?
C3 C2 C1 117.0(2) . . ?
C4 C3 C2 121.9(2) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C1 C6 C5 121.0(2) . . ?
C1 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
N1 C7 C8 120.6(2) . . ?
N1 C7 C12 124.2(2) . . ?
C8 C7 C12 115.1(2) . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 C13 116.7(2) . . ?
C7 C8 C13 122.2(2) . . ?
C10 C9 C8 121.7(3) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C9 C10 C11 118.3(3) . . ?
C9 C10 H10A 120.9 . . ?
C11 C10 H10A 120.9 . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
C11 C12 C7 122.6(2) . . ?
C11 C12 H12A 118.7 . . ?
C7 C12 H12A 118.7 . . ?
N2 C13 O2 116.2(2) . . ?
N2 C13 C8 129.5(2) . . ?
O2 C13 C8 114.3(2) . . ?
O2 C14 C15 104.7(2) . . ?
O2 C14 H14A 110.8 . . ?
C15 C14 H14A 110.8 . . ?
O2 C14 H14B 110.8 . . ?
C15 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
N2 C15 C16 110.8(2) . . ?
N2 C15 C17 108.8(2) . . ?
C16 C15 C17 112.1(3) . . ?
N2 C15 C14 102.2(2) . . ?
C16 C15 C14 111.4(3) . . ?
C17 C15 C14 111.1(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 C23 123.1(2) . . ?
O3 C18 C19 118.8(2) . . ?
C23 C18 C19 118.1(2) . . ?
O3 C18 Mg2 41.58(10) . . ?
C23 C18 Mg2 157.17(18) . . ?
C19 C18 Mg2 79.42(14) . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 N3 123.1(2) . . ?
C18 C19 N3 115.8(2) . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C18 C23 C22 120.4(2) . . ?
C18 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C29 C24 C25 119.9(2) . . ?
C29 C24 N3 119.6(2) . . ?
C25 C24 N3 120.3(2) . . ?
C24 C25 C26 119.3(2) . . ?
C24 C25 C30 122.3(2) . . ?
C26 C25 C30 118.2(2) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C27 C28 C29 120.2(2) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C28 C29 C24 120.1(2) . . ?
C28 C29 H29A 120.0 . . ?
C24 C29 H29A 120.0 . . ?
N4 C30 O4 118.5(2) . . ?
N4 C30 C25 127.4(2) . . ?
O4 C30 C25 114.1(2) . . ?
O4 C31 C32 104.59(19) . . ?
O4 C31 H31A 110.8 . . ?
C32 C31 H31A 110.8 . . ?
O4 C31 H31B 110.8 . . ?
C32 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
N4 C32 C34 110.8(2) . . ?
N4 C32 C33 108.1(2) . . ?
C34 C32 C33 111.9(2) . . ?
N4 C32 C31 102.43(19) . . ?
C34 C32 C31 111.4(2) . . ?
C33 C32 C31 111.8(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 C36 104.7(4) . . ?
O5 C35 H35A 110.8 . . ?
C36 C35 H35A 110.8 . . ?
O5 C35 H35B 110.8 . . ?
C36 C35 H35B 110.8 . . ?
H35A C35 H35B 108.9 . . ?
C37 C36 C35 104.8(4) . . ?
C37 C36 H36A 110.8 . . ?
C35 C36 H36A 110.8 . . ?
C37 C36 H36B 110.8 . . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
C38 C37 C36 101.1(5) . . ?
C38 C37 H37A 111.6 . . ?
C36 C37 H37A 111.6 . . ?
C38 C37 H37B 111.6 . . ?
C36 C37 H37B 111.6 . . ?
H37A C37 H37B 109.4 . . ?
O5 C38 C37 110.8(4) . . ?
O5 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
O5 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?

_refine_diff_density_max         1.482
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_mo_mt52_0m
_database_code_depnum_ccdc_archive 'CCDC 2296936'
loop_
_audit_author_name
_audit_author_address
'Ming-Tsz Chen'
;Providence University
Taiwan
;
_audit_update_record             
;
2023-09-23 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H68 I2 Mg2 N4 O8'
_chemical_formula_sum            'C50 H68 I2 Mg2 N4 O8'
_chemical_formula_weight         1155.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.589(2)
_cell_length_b                   13.949(3)
_cell_length_c                   20.580(5)
_cell_angle_alpha                109.499(7)
_cell_angle_beta                 98.510(7)
_cell_angle_gamma                94.697(7)
_cell_volume                     2540.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      26.50

_exptl_crystal_description       Parallelepied
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             1180
_exptl_transmission_factor_min   0.6621
_exptl_transmission_factor_max   0.9281
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.318
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42609
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.766
_diffrn_reflns_theta_max         26.631
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             10258
_reflns_number_gt                8091
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+26.6386P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10258
_refine_ls_number_parameters     603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1681
_refine_ls_wR_factor_gt          0.1502
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.7271(2) 0.16617(15) 0.28364(10) 0.0202(4) Uani 1 1 d . . . . .
Mg2 Mg 0.6296(2) 0.35613(15) 0.25098(11) 0.0220(4) Uani 1 1 d . . . . .
I2 I 0.76642(5) 0.53669(3) 0.36721(2) 0.03315(14) Uani 1 1 d . . . . .
I1 I 0.26650(4) 0.05386(3) 0.19763(2) 0.02841(13) Uani 1 1 d . . . . .
O1 O 0.5991(4) 0.2712(3) 0.3137(2) 0.0227(9) Uani 1 1 d . . . . .
O2 O 0.9631(5) 0.1180(3) 0.4607(2) 0.0274(9) Uani 1 1 d . . . . .
O3 O 0.7697(4) 0.2488(3) 0.2248(2) 0.0222(8) Uani 1 1 d . . . . .
O4 O 0.6653(5) 0.4318(4) 0.0594(3) 0.0390(12) Uani 1 1 d . . . . .
O5 O 0.7501(4) 0.0253(3) 0.2150(2) 0.0236(9) Uani 1 1 d . . . . .
O6 O 0.4352(4) 0.4115(3) 0.2527(2) 0.0253(9) Uani 1 1 d . . . . .
N1 N 0.5746(6) 0.0865(4) 0.3254(3) 0.0212(10) Uani 1 1 d . . . . .
N2 N 0.8713(5) 0.1702(4) 0.3731(3) 0.0236(11) Uani 1 1 d . . . . .
N3 N 0.5094(5) 0.2310(4) 0.1456(3) 0.0220(10) Uani 1 1 d . . . . .
H3B H 0.4680 0.1914 0.1549 0.026 Uiso 1 1 d R U . . .
H3C H 0.507(8) 0.068(5) 0.292(4) 0.024(18) Uiso 1 1 d . . . . .
N4 N 0.6840(6) 0.4232(4) 0.1683(3) 0.0262(11) Uani 1 1 d . . . . .
C1 C 0.5537(6) 0.2666(5) 0.3716(3) 0.0234(12) Uani 1 1 d . . . . .
C2 C 0.5431(6) 0.1715(4) 0.3825(3) 0.0210(12) Uani 1 1 d . . . . .
C3 C 0.5025(6) 0.1628(5) 0.4417(3) 0.0248(12) Uani 1 1 d . . . . .
H3A H 0.4963 0.0983 0.4480 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4704(7) 0.2480(5) 0.4923(3) 0.0302(14) Uani 1 1 d . . . . .
H4A H 0.4433 0.2424 0.5336 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4781(7) 0.3417(5) 0.4820(3) 0.0299(14) Uani 1 1 d . . . . .
H5A H 0.4547 0.3999 0.5164 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5195(7) 0.3522(5) 0.4223(3) 0.0252(12) Uani 1 1 d . . . . .
H6A H 0.5245 0.4168 0.4160 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6228(6) 0.0008(5) 0.3419(3) 0.0220(12) Uani 1 1 d . . . . .
C8 C 0.7595(6) 0.0099(4) 0.3810(3) 0.0205(11) Uani 1 1 d . . . . .
C9 C 0.8026(7) -0.0763(5) 0.3951(3) 0.0273(13) Uani 1 1 d . . . . .
H9A H 0.8937 -0.0702 0.4228 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7153(7) -0.1695(5) 0.3696(4) 0.0310(14) Uani 1 1 d . . . . .
H10A H 0.7461 -0.2273 0.3790 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5810(7) -0.1775(5) 0.3297(4) 0.0313(14) Uani 1 1 d . . . . .
H11A H 0.5206 -0.2416 0.3110 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5351(7) -0.0926(5) 0.3170(3) 0.0287(13) Uani 1 1 d . . . . .
H12A H 0.4424 -0.0986 0.2909 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8638(6) 0.1043(5) 0.4037(3) 0.0237(12) Uani 1 1 d . . . . .
C14 C 1.0673(7) 0.2049(5) 0.4660(4) 0.0332(15) Uani 1 1 d . . . . .
H14A H 1.1549 0.1808 0.4502 0.040 Uiso 1 1 calc R U . . .
H14B H 1.0929 0.2540 0.5149 0.040 Uiso 1 1 calc R U . . .
C15 C 0.9906(7) 0.2544(5) 0.4176(4) 0.0338(15) Uani 1 1 d . . . . .
C16 C 1.0838(10) 0.2820(11) 0.3717(6) 0.085(4) Uani 1 1 d . . . . .
H16A H 1.1607 0.3368 0.4010 0.128 Uiso 1 1 calc R U . . .
H16B H 1.0265 0.3056 0.3380 0.128 Uiso 1 1 calc R U . . .
H16C H 1.1246 0.2214 0.3463 0.128 Uiso 1 1 calc R U . . .
C17 C 0.9216(10) 0.3436(6) 0.4590(5) 0.063(3) Uani 1 1 d . . . . .
H17A H 0.8558 0.3194 0.4842 0.095 Uiso 1 1 calc R U . . .
H17B H 0.8691 0.3720 0.4268 0.095 Uiso 1 1 calc R U . . .
H17C H 0.9954 0.3969 0.4928 0.095 Uiso 1 1 calc R U . . .
C18 C 0.7560(7) 0.1991(5) 0.1560(3) 0.0248(13) Uani 1 1 d . . . . .
C19 C 0.6223(7) 0.1851(5) 0.1117(3) 0.0225(12) Uani 1 1 d . . . . .
C20 C 0.6039(8) 0.1302(5) 0.0404(3) 0.0323(15) Uani 1 1 d . . . . .
H20A H 0.5139 0.1222 0.0113 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7155(9) 0.0869(6) 0.0111(4) 0.0404(17) Uani 1 1 d . . . . .
H21A H 0.7019 0.0485 -0.0376 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8465(8) 0.1004(6) 0.0538(4) 0.0367(16) Uani 1 1 d . . . . .
H22A H 0.9232 0.0712 0.0339 0.044 Uiso 1 1 calc R U . . .
C23 C 0.8685(7) 0.1561(5) 0.1256(4) 0.0300(14) Uani 1 1 d . . . . .
H23A H 0.9597 0.1649 0.1539 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4107(6) 0.2691(4) 0.1041(3) 0.0228(12) Uani 1 1 d . . . . .
C25 C 0.4605(7) 0.3493(5) 0.0827(3) 0.0240(12) Uani 1 1 d . . . . .
C26 C 0.3644(7) 0.3838(5) 0.0390(3) 0.0296(14) Uani 1 1 d . . . . .
H26A H 0.3986 0.4352 0.0221 0.035 Uiso 1 1 calc R U . . .
C27 C 0.2229(8) 0.3441(5) 0.0206(4) 0.0339(15) Uani 1 1 d . . . . .
H27A H 0.1589 0.3691 -0.0077 0.041 Uiso 1 1 calc R U . . .
C28 C 0.1738(8) 0.2670(6) 0.0436(4) 0.0388(17) Uani 1 1 d . . . . .
H28A H 0.0753 0.2407 0.0319 0.047 Uiso 1 1 calc R U . . .
C29 C 0.2667(7) 0.2276(6) 0.0836(4) 0.0334(15) Uani 1 1 d . . . . .
H29A H 0.2321 0.1725 0.0970 0.040 Uiso 1 1 calc R U . . .
C30 C 0.6086(7) 0.4012(5) 0.1072(3) 0.0267(13) Uani 1 1 d . . . . .
C31 C 0.8154(8) 0.4636(6) 0.0900(4) 0.0416(18) Uani 1 1 d . . . . .
H31A H 0.8527 0.5250 0.0806 0.050 Uiso 1 1 calc R U . . .
H31B H 0.8718 0.4077 0.0713 0.050 Uiso 1 1 calc R U . . .
C32 C 0.8192(7) 0.4881(5) 0.1687(4) 0.0333(15) Uani 1 1 d . . . . .
C33 C 0.9502(8) 0.4580(6) 0.2046(4) 0.0401(17) Uani 1 1 d . . . . .
H33A H 1.0359 0.4998 0.2029 0.060 Uiso 1 1 calc R U . . .
H33B H 0.9557 0.3852 0.1804 0.060 Uiso 1 1 calc R U . . .
H33C H 0.9433 0.4695 0.2536 0.060 Uiso 1 1 calc R U . . .
C34 C 0.8069(9) 0.6023(6) 0.2040(4) 0.0435(18) Uani 1 1 d . . . . .
H34A H 0.8977 0.6441 0.2088 0.065 Uiso 1 1 calc R U . . .
H34B H 0.7834 0.6139 0.2505 0.065 Uiso 1 1 calc R U . . .
H34C H 0.7316 0.6219 0.1752 0.065 Uiso 1 1 calc R U . . .
C35 C 0.6429(7) -0.0425(5) 0.1556(4) 0.0334(15) Uani 1 1 d . . . . .
H35A H 0.6332 -0.0160 0.1164 0.040 Uiso 1 1 calc R U . . .
H35B H 0.5491 -0.0487 0.1696 0.040 Uiso 1 1 calc R U . . .
C36 C 0.6971(8) -0.1437(5) 0.1349(4) 0.0399(17) Uani 1 1 d . . . . .
H36A H 0.6628 -0.1837 0.0844 0.048 Uiso 1 1 calc R U . . .
H36B H 0.6676 -0.1847 0.1629 0.048 Uiso 1 1 calc R U . . .
C37 C 0.8581(8) -0.1130(6) 0.1510(4) 0.0417(18) Uani 1 1 d . . . . .
H37A H 0.9084 -0.1692 0.1577 0.050 Uiso 1 1 calc R U . . .
H37B H 0.8914 -0.0936 0.1133 0.050 Uiso 1 1 calc R U . . .
C38 C 0.8794(7) -0.0219(6) 0.2183(4) 0.0346(15) Uani 1 1 d . . . . .
H38A H 0.8935 -0.0443 0.2594 0.041 Uiso 1 1 calc R U . . .
H38B H 0.9634 0.0271 0.2220 0.041 Uiso 1 1 calc R U . . .
C39 C 0.3100(6) 0.3765(6) 0.2742(4) 0.0315(14) Uani 1 1 d . . . . .
H39A H 0.3301 0.3245 0.2961 0.038 Uiso 1 1 calc R U . . .
H39B H 0.2307 0.3460 0.2336 0.038 Uiso 1 1 calc R U . . .
C40 C 0.2734(7) 0.4721(5) 0.3271(4) 0.0332(15) Uani 1 1 d . . . . .
H40A H 0.3131 0.4779 0.3757 0.040 Uiso 1 1 calc R U . . .
H40B H 0.1689 0.4712 0.3221 0.040 Uiso 1 1 calc R U . . .
C41 C 0.3425(8) 0.5608(6) 0.3090(4) 0.0381(16) Uani 1 1 d . . . . .
H41A H 0.2699 0.6014 0.2966 0.046 Uiso 1 1 calc R U . . .
H41B H 0.4148 0.6069 0.3492 0.046 Uiso 1 1 calc R U . . .
C42 C 0.4107(8) 0.5099(5) 0.2471(4) 0.0345(15) Uani 1 1 d . . . . .
H42A H 0.3465 0.5005 0.2024 0.041 Uiso 1 1 calc R U . . .
H42B H 0.5016 0.5513 0.2496 0.041 Uiso 1 1 calc R U . . .
O7 O 0.3257(9) 0.7556(7) 0.1072(5) 0.095(3) Uani 1 1 d . . . . .
C43 C 0.1681(8) 0.7476(6) 0.0794(5) 0.0458(19) Uani 1 1 d . . . . .
H43A H 0.1290 0.8079 0.1080 0.055 Uiso 1 1 calc R U . . .
H43B H 0.1526 0.7452 0.0303 0.055 Uiso 1 1 calc R U . . .
C44 C 0.1016(8) 0.6582(8) 0.0833(6) 0.065(3) Uani 1 1 d . . . . .
H44A H 0.0115 0.6717 0.1005 0.077 Uiso 1 1 calc R U . . .
H44B H 0.0778 0.6051 0.0358 0.077 Uiso 1 1 calc R U . . .
C45 C 0.1853(10) 0.6224(7) 0.1267(5) 0.055(2) Uani 1 1 d . . . . .
H45A H 0.1749 0.5465 0.1071 0.066 Uiso 1 1 calc R U . . .
H45B H 0.1573 0.6431 0.1733 0.066 Uiso 1 1 calc R U . . .
C46 C 0.3350(10) 0.6669(8) 0.1332(6) 0.066(3) Uani 1 1 d . . . . .
H46A H 0.3869 0.6153 0.1044 0.079 Uiso 1 1 calc R U . . .
H46B H 0.3850 0.6911 0.1827 0.079 Uiso 1 1 calc R U . . .
O8 O 0.1761(9) 0.9504(6) 0.3563(4) 0.080(2) Uani 1 1 d . . . . .
C47 C 0.1265(9) 0.8485(6) 0.2948(4) 0.0419(17) Uani 1 1 d . . . . .
H47A H 0.0217 0.8309 0.2867 0.050 Uiso 1 1 calc R U . . .
H47B H 0.1534 0.8538 0.2513 0.050 Uiso 1 1 calc R U . . .
C48 C 0.1942(7) 0.7732(5) 0.3133(3) 0.0246(13) Uani 1 1 d . . . . .
H48A H 0.2921 0.7742 0.3034 0.030 Uiso 1 1 calc R U . . .
H48B H 0.1404 0.7040 0.2867 0.030 Uiso 1 1 calc R U . . .
C49 C 0.1971(11) 0.7985(7) 0.3866(5) 0.052(2) Uani 1 1 d . . . . .
H49A H 0.2687 0.7641 0.4071 0.062 Uiso 1 1 calc R U . . .
H49B H 0.1026 0.7779 0.3956 0.062 Uiso 1 1 calc R U . . .
C50 C 0.2371(10) 0.9131(7) 0.4167(4) 0.048(2) Uani 1 1 d . . . . .
H50A H 0.3418 0.9321 0.4300 0.058 Uiso 1 1 calc R U . . .
H50B H 0.1941 0.9432 0.4585 0.058 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
Mg1 O1 1.988(5) . ?
Mg1 O3 1.991(4) . ?
Mg1 O5 2.053(5) . ?
Mg1 N2 2.113(5) . ?
Mg1 N1 2.203(5) . ?
Mg1 C1 2.754(6) . ?
Mg1 C18 2.862(6) . ?
Mg1 Mg2 3.123(3) . ?
Mg2 O1 2.056(4) . ?
Mg2 O6 2.076(5) . ?
Mg2 O3 2.083(5) . ?
Mg2 N4 2.300(6) . ?
Mg2 N3 2.342(5) . ?
Mg2 I2 2.880(2) . ?
O1 C1 1.347(7) . ?
O2 C13 1.346(7) . ?
O2 C14 1.470(8) . ?
O3 C18 1.333(7) . ?
O4 C30 1.358(8) . ?
O4 C31 1.451(9) . ?
O5 C38 1.454(8) . ?
O5 C35 1.463(8) . ?
O6 C39 1.442(7) . ?
O6 C42 1.450(7) . ?
N1 C7 1.440(8) . ?
N1 C2 1.453(7) . ?
N1 H3C 0.82(7) . ?
N2 C13 1.280(8) . ?
N2 C15 1.510(8) . ?
N3 C24 1.432(7) . ?
N3 C19 1.452(8) . ?
N3 H3B 0.7470 . ?
N4 C30 1.279(8) . ?
N4 C32 1.517(8) . ?
C1 C6 1.398(9) . ?
C1 C2 1.416(8) . ?
C2 C3 1.371(8) . ?
C3 C4 1.385(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(9) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.383(9) . ?
C7 C8 1.406(8) . ?
C8 C9 1.407(8) . ?
C8 C13 1.479(8) . ?
C9 C10 1.380(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.395(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.387(9) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C14 C15 1.528(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.508(11) . ?
C15 C17 1.518(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.403(9) . ?
C18 C19 1.417(8) . ?
C19 C20 1.385(9) . ?
C20 C21 1.388(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.382(11) . ?
C21 H21A 0.9500 . ?
C22 C23 1.394(10) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C29 1.397(9) . ?
C24 C25 1.407(8) . ?
C25 C26 1.416(8) . ?
C25 C30 1.473(9) . ?
C26 C27 1.370(10) . ?
C26 H26A 0.9500 . ?
C27 C28 1.387(10) . ?
C27 H27A 0.9500 . ?
C28 C29 1.392(9) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C31 C32 1.534(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.523(10) . ?
C32 C34 1.538(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.493(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.524(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.508(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.519(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.534(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.508(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O7 C46 1.506(12) . ?
O7 C43 1.516(11) . ?
C43 C44 1.386(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.357(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.486(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O8 C47 1.536(11) . ?
O8 C50 1.557(11) . ?
C47 C48 1.407(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.425(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.502(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O3 81.24(18) . . ?
O1 Mg1 O5 147.1(2) . . ?
O3 Mg1 O5 97.67(19) . . ?
O1 Mg1 N2 108.6(2) . . ?
O3 Mg1 N2 122.8(2) . . ?
O5 Mg1 N2 99.6(2) . . ?
O1 Mg1 N1 78.66(19) . . ?
O3 Mg1 N1 151.0(2) . . ?
O5 Mg1 N1 88.26(19) . . ?
N2 Mg1 N1 83.6(2) . . ?
O1 Mg1 C1 27.40(17) . . ?
O3 Mg1 C1 107.91(19) . . ?
O5 Mg1 C1 143.20(19) . . ?
N2 Mg1 C1 88.5(2) . . ?
N1 Mg1 C1 56.81(19) . . ?
O1 Mg1 C18 95.97(18) . . ?
O3 Mg1 C18 24.42(17) . . ?
O5 Mg1 C18 74.77(18) . . ?
N2 Mg1 C18 134.6(2) . . ?
N1 Mg1 C18 139.6(2) . . ?
C1 Mg1 C18 123.19(19) . . ?
O1 Mg1 Mg2 40.25(13) . . ?
O3 Mg1 Mg2 41.06(13) . . ?
O5 Mg1 Mg2 128.90(15) . . ?
N2 Mg1 Mg2 126.21(16) . . ?
N1 Mg1 Mg2 115.47(16) . . ?
C1 Mg1 Mg2 67.34(14) . . ?
C18 Mg1 Mg2 57.61(14) . . ?
O1 Mg2 O6 95.96(18) . . ?
O1 Mg2 O3 77.49(17) . . ?
O6 Mg2 O3 157.4(2) . . ?
O1 Mg2 N4 168.4(2) . . ?
O6 Mg2 N4 92.95(19) . . ?
O3 Mg2 N4 91.47(19) . . ?
O1 Mg2 N3 96.31(18) . . ?
O6 Mg2 N3 83.88(19) . . ?
O3 Mg2 N3 75.46(18) . . ?
N4 Mg2 N3 77.28(19) . . ?
O1 Mg2 I2 93.66(14) . . ?
O6 Mg2 I2 91.02(14) . . ?
O3 Mg2 I2 110.87(14) . . ?
N4 Mg2 I2 93.56(15) . . ?
N3 Mg2 I2 169.22(15) . . ?
O1 Mg2 Mg1 38.66(12) . . ?
O6 Mg2 Mg1 130.23(15) . . ?
O3 Mg2 Mg1 38.89(12) . . ?
N4 Mg2 Mg1 130.09(16) . . ?
N3 Mg2 Mg1 83.26(14) . . ?
I2 Mg2 Mg1 107.20(7) . . ?
C1 O1 Mg1 109.8(3) . . ?
C1 O1 Mg2 147.4(4) . . ?
Mg1 O1 Mg2 101.10(19) . . ?
C13 O2 C14 105.5(5) . . ?
C18 O3 Mg1 117.4(4) . . ?
C18 O3 Mg2 113.9(4) . . ?
Mg1 O3 Mg2 100.05(19) . . ?
C30 O4 C31 104.6(5) . . ?
C38 O5 C35 109.4(5) . . ?
C38 O5 Mg1 124.1(4) . . ?
C35 O5 Mg1 126.5(4) . . ?
C39 O6 C42 105.0(5) . . ?
C39 O6 Mg2 129.3(4) . . ?
C42 O6 Mg2 124.4(4) . . ?
C7 N1 C2 117.4(5) . . ?
C7 N1 Mg1 114.7(4) . . ?
C2 N1 Mg1 101.5(4) . . ?
C7 N1 H3C 112(5) . . ?
C2 N1 H3C 109(5) . . ?
Mg1 N1 H3C 100(5) . . ?
C13 N2 C15 106.6(5) . . ?
C13 N2 Mg1 125.2(4) . . ?
C15 N2 Mg1 127.9(4) . . ?
C24 N3 C19 115.2(5) . . ?
C24 N3 Mg2 114.1(4) . . ?
C19 N3 Mg2 104.2(3) . . ?
C24 N3 H3B 107.5 . . ?
C19 N3 H3B 108.3 . . ?
Mg2 N3 H3B 107.1 . . ?
C30 N4 C32 105.4(5) . . ?
C30 N4 Mg2 124.8(4) . . ?
C32 N4 Mg2 129.2(4) . . ?
O1 C1 C6 122.8(5) . . ?
O1 C1 C2 118.7(5) . . ?
C6 C1 C2 118.5(5) . . ?
O1 C1 Mg1 42.8(3) . . ?
C6 C1 Mg1 153.3(5) . . ?
C2 C1 Mg1 80.1(4) . . ?
C3 C2 C1 121.3(6) . . ?
C3 C2 N1 124.5(5) . . ?
C1 C2 N1 114.1(5) . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 C5 119.3(6) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 C6 121.4(6) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 C1 119.3(6) . . ?
C5 C6 H6A 120.4 . . ?
C1 C6 H6A 120.4 . . ?
C12 C7 C8 119.6(6) . . ?
C12 C7 N1 119.6(6) . . ?
C8 C7 N1 120.8(5) . . ?
C7 C8 C9 118.8(5) . . ?
C7 C8 C13 122.6(5) . . ?
C9 C8 C13 118.5(5) . . ?
C10 C9 C8 121.4(6) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 C11 119.0(6) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C7 C12 C11 120.8(6) . . ?
C7 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
N2 C13 O2 118.2(5) . . ?
N2 C13 C8 126.5(5) . . ?
O2 C13 C8 115.2(5) . . ?
O2 C14 C15 104.1(5) . . ?
O2 C14 H14A 110.9 . . ?
C15 C14 H14A 110.9 . . ?
O2 C14 H14B 110.9 . . ?
C15 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
C16 C15 N2 109.9(6) . . ?
C16 C15 C17 113.4(8) . . ?
N2 C15 C17 106.8(6) . . ?
C16 C15 C14 112.9(7) . . ?
N2 C15 C14 102.3(5) . . ?
C17 C15 C14 110.7(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 C23 122.3(6) . . ?
O3 C18 C19 119.5(6) . . ?
C23 C18 C19 118.1(6) . . ?
O3 C18 Mg1 38.1(2) . . ?
C23 C18 Mg1 114.3(4) . . ?
C19 C18 Mg1 111.9(4) . . ?
C20 C19 C18 120.6(6) . . ?
C20 C19 N3 123.3(6) . . ?
C18 C19 N3 116.1(5) . . ?
C19 C20 C21 120.7(7) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C22 C21 C20 119.2(7) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C21 C22 C23 121.4(7) . . ?
C21 C22 H22A 119.3 . . ?
C23 C22 H22A 119.3 . . ?
C22 C23 C18 120.0(7) . . ?
C22 C23 H23A 120.0 . . ?
C18 C23 H23A 120.0 . . ?
C29 C24 C25 119.2(6) . . ?
C29 C24 N3 121.7(5) . . ?
C25 C24 N3 119.1(5) . . ?
C24 C25 C26 119.1(6) . . ?
C24 C25 C30 121.5(5) . . ?
C26 C25 C30 119.3(6) . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C26 C27 C28 119.5(6) . . ?
C26 C27 H27A 120.3 . . ?
C28 C27 H27A 120.3 . . ?
C27 C28 C29 121.1(7) . . ?
C27 C28 H28A 119.5 . . ?
C29 C28 H28A 119.5 . . ?
C28 C29 C24 120.0(6) . . ?
C28 C29 H29A 120.0 . . ?
C24 C29 H29A 120.0 . . ?
N4 C30 O4 118.4(6) . . ?
N4 C30 C25 126.8(6) . . ?
O4 C30 C25 114.7(5) . . ?
O4 C31 C32 103.6(5) . . ?
O4 C31 H31A 111.0 . . ?
C32 C31 H31A 111.0 . . ?
O4 C31 H31B 111.0 . . ?
C32 C31 H31B 111.0 . . ?
H31A C31 H31B 109.0 . . ?
N4 C32 C33 111.4(5) . . ?
N4 C32 C31 101.6(5) . . ?
C33 C32 C31 112.8(6) . . ?
N4 C32 C34 109.3(6) . . ?
C33 C32 C34 111.6(6) . . ?
C31 C32 C34 109.7(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 C36 104.9(5) . . ?
O5 C35 H35A 110.8 . . ?
C36 C35 H35A 110.8 . . ?
O5 C35 H35B 110.8 . . ?
C36 C35 H35B 110.8 . . ?
H35A C35 H35B 108.8 . . ?
C35 C36 C37 102.8(6) . . ?
C35 C36 H36A 111.2 . . ?
C37 C36 H36A 111.2 . . ?
C35 C36 H36B 111.2 . . ?
C37 C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?
C38 C37 C36 102.2(6) . . ?
C38 C37 H37A 111.3 . . ?
C36 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
C36 C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?
O5 C38 C37 105.5(5) . . ?
O5 C38 H38A 110.6 . . ?
C37 C38 H38A 110.6 . . ?
O5 C38 H38B 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.8 . . ?
O6 C39 C40 104.9(5) . . ?
O6 C39 H39A 110.8 . . ?
C40 C39 H39A 110.8 . . ?
O6 C39 H39B 110.8 . . ?
C40 C39 H39B 110.8 . . ?
H39A C39 H39B 108.8 . . ?
C39 C40 C41 104.1(6) . . ?
C39 C40 H40A 110.9 . . ?
C41 C40 H40A 110.9 . . ?
C39 C40 H40B 110.9 . . ?
C41 C40 H40B 110.9 . . ?
H40A C40 H40B 109.0 . . ?
C42 C41 C40 105.0(6) . . ?
C42 C41 H41A 110.7 . . ?
C40 C41 H41A 110.7 . . ?
C42 C41 H41B 110.7 . . ?
C40 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
O6 C42 C41 104.4(5) . . ?
O6 C42 H42A 110.9 . . ?
C41 C42 H42A 110.9 . . ?
O6 C42 H42B 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C46 O7 C43 103.8(7) . . ?
C44 C43 O7 107.3(7) . . ?
C44 C43 H43A 110.2 . . ?
O7 C43 H43A 110.2 . . ?
C44 C43 H43B 110.2 . . ?
O7 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
C45 C44 C43 111.8(7) . . ?
C45 C44 H44A 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 C46 107.7(7) . . ?
C44 C45 H45A 110.2 . . ?
C46 C45 H45A 110.2 . . ?
C44 C45 H45B 110.2 . . ?
C46 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
C45 C46 O7 105.5(7) . . ?
C45 C46 H46A 110.6 . . ?
O7 C46 H46A 110.6 . . ?
C45 C46 H46B 110.6 . . ?
O7 C46 H46B 110.6 . . ?
H46A C46 H46B 108.8 . . ?
C47 O8 C50 102.0(6) . . ?
C48 C47 O8 106.7(6) . . ?
C48 C47 H47A 110.4 . . ?
O8 C47 H47A 110.4 . . ?
C48 C47 H47B 110.4 . . ?
O8 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
C47 C48 C49 105.8(6) . . ?
C47 C48 H48A 110.6 . . ?
C49 C48 H48A 110.6 . . ?
C47 C48 H48B 110.6 . . ?
C49 C48 H48B 110.6 . . ?
H48A C48 H48B 108.7 . . ?
C48 C49 C50 104.3(7) . . ?
C48 C49 H49A 110.9 . . ?
C50 C49 H49A 110.9 . . ?
C48 C49 H49B 110.9 . . ?
C50 C49 H49B 110.9 . . ?
H49A C49 H49B 108.9 . . ?
C49 C50 O8 104.3(7) . . ?
C49 C50 H50A 110.9 . . ?
O8 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
O8 C50 H50B 110.9 . . ?
H50A C50 H50B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C1 C6 150.3(5) . . . . ?
Mg2 O1 C1 C6 -10.2(11) . . . . ?
Mg1 O1 C1 C2 -28.2(6) . . . . ?
Mg2 O1 C1 C2 171.3(5) . . . . ?
Mg2 O1 C1 Mg1 -160.5(9) . . . . ?
O1 C1 C2 C3 177.6(5) . . . . ?
C6 C1 C2 C3 -1.0(9) . . . . ?
Mg1 C1 C2 C3 158.6(6) . . . . ?
O1 C1 C2 N1 -4.0(8) . . . . ?
C6 C1 C2 N1 177.3(5) . . . . ?
Mg1 C1 C2 N1 -23.1(4) . . . . ?
C7 N1 C2 C3 -26.3(8) . . . . ?
Mg1 N1 C2 C3 -152.2(5) . . . . ?
C7 N1 C2 C1 155.5(5) . . . . ?
Mg1 N1 C2 C1 29.5(6) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
N1 C2 C3 C4 -178.0(6) . . . . ?
C2 C3 C4 C5 0.8(10) . . . . ?
C3 C4 C5 C6 -0.9(10) . . . . ?
C4 C5 C6 C1 0.1(10) . . . . ?
O1 C1 C6 C5 -177.7(6) . . . . ?
C2 C1 C6 C5 0.8(9) . . . . ?
Mg1 C1 C6 C5 -129.2(9) . . . . ?
C2 N1 C7 C12 110.7(6) . . . . ?
Mg1 N1 C7 C12 -130.1(5) . . . . ?
C2 N1 C7 C8 -71.4(7) . . . . ?
Mg1 N1 C7 C8 47.7(6) . . . . ?
C12 C7 C8 C9 -1.3(9) . . . . ?
N1 C7 C8 C9 -179.2(5) . . . . ?
C12 C7 C8 C13 174.2(6) . . . . ?
N1 C7 C8 C13 -3.7(9) . . . . ?
C7 C8 C9 C10 2.0(9) . . . . ?
C13 C8 C9 C10 -173.8(6) . . . . ?
C8 C9 C10 C11 -0.7(10) . . . . ?
C9 C10 C11 C12 -1.2(10) . . . . ?
C8 C7 C12 C11 -0.5(9) . . . . ?
N1 C7 C12 C11 177.4(6) . . . . ?
C10 C11 C12 C7 1.8(10) . . . . ?
C15 N2 C13 O2 -5.4(8) . . . . ?
Mg1 N2 C13 O2 -179.3(4) . . . . ?
C15 N2 C13 C8 177.7(6) . . . . ?
Mg1 N2 C13 C8 3.8(9) . . . . ?
C14 O2 C13 N2 -6.7(8) . . . . ?
C14 O2 C13 C8 170.5(5) . . . . ?
C7 C8 C13 N2 -27.6(10) . . . . ?
C9 C8 C13 N2 147.9(6) . . . . ?
C7 C8 C13 O2 155.5(6) . . . . ?
C9 C8 C13 O2 -29.0(8) . . . . ?
C13 O2 C14 C15 15.3(7) . . . . ?
C13 N2 C15 C16 134.6(8) . . . . ?
Mg1 N2 C15 C16 -51.7(9) . . . . ?
C13 N2 C15 C17 -102.0(7) . . . . ?
Mg1 N2 C15 C17 71.7(7) . . . . ?
C13 N2 C15 C14 14.4(7) . . . . ?
Mg1 N2 C15 C14 -171.9(5) . . . . ?
O2 C14 C15 C16 -135.7(7) . . . . ?
O2 C14 C15 N2 -17.7(7) . . . . ?
O2 C14 C15 C17 95.9(7) . . . . ?
Mg1 O3 C18 C23 -89.1(6) . . . . ?
Mg2 O3 C18 C23 154.5(5) . . . . ?
Mg1 O3 C18 C19 88.4(6) . . . . ?
Mg2 O3 C18 C19 -28.0(7) . . . . ?
Mg2 O3 C18 Mg1 -116.4(4) . . . . ?
O3 C18 C19 C20 -177.5(5) . . . . ?
C23 C18 C19 C20 0.1(9) . . . . ?
Mg1 C18 C19 C20 -135.8(5) . . . . ?
O3 C18 C19 N3 2.4(8) . . . . ?
C23 C18 C19 N3 -180.0(5) . . . . ?
Mg1 C18 C19 N3 44.1(6) . . . . ?
C24 N3 C19 C20 -34.2(8) . . . . ?
Mg2 N3 C19 C20 -160.1(5) . . . . ?
C24 N3 C19 C18 145.9(5) . . . . ?
Mg2 N3 C19 C18 20.1(6) . . . . ?
C18 C19 C20 C21 0.7(10) . . . . ?
N3 C19 C20 C21 -179.2(6) . . . . ?
C19 C20 C21 C22 -1.0(10) . . . . ?
C20 C21 C22 C23 0.3(11) . . . . ?
C21 C22 C23 C18 0.5(10) . . . . ?
O3 C18 C23 C22 176.8(6) . . . . ?
C19 C18 C23 C22 -0.7(9) . . . . ?
Mg1 C18 C23 C22 134.1(5) . . . . ?
C19 N3 C24 C29 116.5(7) . . . . ?
Mg2 N3 C24 C29 -122.9(6) . . . . ?
C19 N3 C24 C25 -62.6(7) . . . . ?
Mg2 N3 C24 C25 57.9(6) . . . . ?
C29 C24 C25 C26 -2.1(9) . . . . ?
N3 C24 C25 C26 177.1(6) . . . . ?
C29 C24 C25 C30 175.2(6) . . . . ?
N3 C24 C25 C30 -5.6(9) . . . . ?
C24 C25 C26 C27 3.6(10) . . . . ?
C30 C25 C26 C27 -173.8(6) . . . . ?
C25 C26 C27 C28 -1.7(11) . . . . ?
C26 C27 C28 C29 -1.7(12) . . . . ?
C27 C28 C29 C24 3.1(12) . . . . ?
C25 C24 C29 C28 -1.2(10) . . . . ?
N3 C24 C29 C28 179.7(6) . . . . ?
C32 N4 C30 O4 4.2(8) . . . . ?
Mg2 N4 C30 O4 -168.5(4) . . . . ?
C32 N4 C30 C25 -172.6(6) . . . . ?
Mg2 N4 C30 C25 14.7(10) . . . . ?
C31 O4 C30 N4 12.4(8) . . . . ?
C31 O4 C30 C25 -170.4(6) . . . . ?
C24 C25 C30 N4 -37.4(10) . . . . ?
C26 C25 C30 N4 139.9(7) . . . . ?
C24 C25 C30 O4 145.7(6) . . . . ?
C26 C25 C30 O4 -37.0(9) . . . . ?
C30 O4 C31 C32 -22.5(7) . . . . ?
C30 N4 C32 C33 -138.1(6) . . . . ?
Mg2 N4 C32 C33 34.1(8) . . . . ?
C30 N4 C32 C31 -17.8(7) . . . . ?
Mg2 N4 C32 C31 154.4(5) . . . . ?
C30 N4 C32 C34 98.1(7) . . . . ?
Mg2 N4 C32 C34 -89.7(6) . . . . ?
O4 C31 C32 N4 24.3(7) . . . . ?
O4 C31 C32 C33 143.6(6) . . . . ?
O4 C31 C32 C34 -91.3(7) . . . . ?
C38 O5 C35 C36 14.8(7) . . . . ?
Mg1 O5 C35 C36 -165.8(4) . . . . ?
O5 C35 C36 C37 -33.1(8) . . . . ?
C35 C36 C37 C38 38.7(8) . . . . ?
C35 O5 C38 C37 10.0(7) . . . . ?
Mg1 O5 C38 C37 -169.5(5) . . . . ?
C36 C37 C38 O5 -30.0(8) . . . . ?
C42 O6 C39 C40 -39.6(6) . . . . ?
Mg2 O6 C39 C40 127.7(5) . . . . ?
O6 C39 C40 C41 23.1(7) . . . . ?
C39 C40 C41 C42 0.9(7) . . . . ?
C39 O6 C42 C41 40.0(7) . . . . ?
Mg2 O6 C42 C41 -128.0(5) . . . . ?
C40 C41 C42 O6 -24.4(7) . . . . ?
C46 O7 C43 C44 -5.5(12) . . . . ?
O7 C43 C44 C45 17.0(14) . . . . ?
C43 C44 C45 C46 -21.3(14) . . . . ?
C44 C45 C46 O7 16.5(13) . . . . ?
C43 O7 C46 C45 -6.3(12) . . . . ?
C50 O8 C47 C48 -17.2(8) . . . . ?
O8 C47 C48 C49 37.4(9) . . . . ?
C47 C48 C49 C50 -42.3(9) . . . . ?
C48 C49 C50 O8 29.8(9) . . . . ?
C47 O8 C50 C49 -7.8(9) . . . . ?

_refine_diff_density_max         2.435
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.160

####################################################################### 
# 
# 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_mt85_0m
_database_code_depnum_ccdc_archive 'CCDC 2296935'
loop_
_audit_author_name
_audit_author_address
'Ming-Tsz Chen'
;Providence University
Taiwan
;
_audit_update_record             
;
2023-09-23 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H50 Br2 Mg2 N4 O6'
_chemical_formula_sum            'C42 H50 Br2 Mg2 N4 O6'
_chemical_formula_weight         915.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.9392(5)
_cell_length_b                   13.5508(7)
_cell_length_c                   17.0101(9)
_cell_angle_alpha                102.251(2)
_cell_angle_beta                 95.511(2)
_cell_angle_gamma                104.691(2)
_cell_volume                     2138.24(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    43734
_cell_measurement_theta_min      3.2065
_cell_measurement_theta_max      27.874

_exptl_crystal_description       Paralleliped
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.975
_shelx_estimated_absorpt_T_min   0.415
_shelx_estimated_absorpt_T_max   0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43734
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.141
_diffrn_reflns_theta_max         27.894
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10134
_reflns_number_gt                8128
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+2.0099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10134
_refine_ls_number_parameters     509
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.41266(3) 1.10318(2) 0.20750(2) 0.03008(8) Uani 1 1 d . . . . .
Mg1 Mg 0.53543(8) 1.03369(6) 0.09512(5) 0.01831(16) Uani 1 1 d . . . . .
O1 O 0.52910(18) 0.91268(13) -0.00209(10) 0.0213(3) Uani 1 1 d . . . . .
O2 O 0.9624(2) 1.12145(18) 0.21504(12) 0.0368(5) Uani 1 1 d . . . . .
N1 N 0.5626(2) 0.90643(16) 0.15461(12) 0.0193(4) Uani 1 1 d . . . . .
H1A H 0.4814 0.8650 0.1543 0.023 Uiso 1 1 d R U . . .
N2 N 0.7562(2) 1.09486(17) 0.13485(13) 0.0231(4) Uani 1 1 d . . . . .
C1 C 0.6051(3) 0.84959(18) 0.01660(14) 0.0207(5) Uani 1 1 d . . . . .
C2 C 0.6305(2) 0.84508(19) 0.09839(14) 0.0209(5) Uani 1 1 d . . . . .
C3 C 0.7112(3) 0.7840(2) 0.12209(16) 0.0273(5) Uani 1 1 d . . . . .
H3A H 0.7263 0.7818 0.1776 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7699(3) 0.7262(2) 0.06561(18) 0.0330(6) Uani 1 1 d . . . . .
H4A H 0.8266 0.6850 0.0821 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7455(3) 0.7287(2) -0.01553(17) 0.0320(6) Uani 1 1 d . . . . .
H5A H 0.7850 0.6885 -0.0548 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6636(3) 0.7893(2) -0.03979(16) 0.0279(5) Uani 1 1 d . . . . .
H6A H 0.6473 0.7898 -0.0957 0.033 Uiso 1 1 calc R U . . .
C7 C 0.6355(2) 0.94213(19) 0.23718(14) 0.0201(5) Uani 1 1 d . . . . .
C8 C 0.7617(2) 1.0234(2) 0.25741(14) 0.0217(5) Uani 1 1 d . . . . .
C9 C 0.8340(3) 1.0535(2) 0.33737(15) 0.0251(5) Uani 1 1 d . . . . .
H9A H 0.9214 1.1070 0.3511 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7801(3) 1.0065(2) 0.39631(16) 0.0281(5) Uani 1 1 d . . . . .
H10A H 0.8299 1.0277 0.4504 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6528(3) 0.9284(2) 0.37647(16) 0.0281(5) Uani 1 1 d . . . . .
H11A H 0.6143 0.8972 0.4173 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5815(3) 0.8955(2) 0.29670(15) 0.0252(5) Uani 1 1 d . . . . .
H12A H 0.4953 0.8408 0.2831 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8218(2) 1.0796(2) 0.19798(15) 0.0235(5) Uani 1 1 d . . . . .
C14 C 1.0006(3) 1.1796(3) 0.1541(2) 0.0417(7) Uani 1 1 d . . . . .
H14A H 1.0708 1.1540 0.1243 0.050 Uiso 1 1 calc R U . . .
H14B H 1.0408 1.2557 0.1799 0.050 Uiso 1 1 calc R U . . .
C15 C 0.8632(3) 1.1596(2) 0.09638(17) 0.0352(7) Uani 1 1 d . . . . .
C16 C 0.8286(5) 1.2624(3) 0.0962(3) 0.0754(15) Uani 1 1 d . . . . .
H16A H 0.9006 1.3068 0.0733 0.113 Uiso 1 1 calc R U . . .
H16B H 0.8265 1.2989 0.1521 0.113 Uiso 1 1 calc R U . . .
H16C H 0.7363 1.2477 0.0630 0.113 Uiso 1 1 calc R U . . .
C17 C 0.8639(5) 1.0964(4) 0.0115(2) 0.0867(19) Uani 1 1 d . . . . .
H17A H 0.9420 1.1341 -0.0116 0.130 Uiso 1 1 calc R U . . .
H17B H 0.7746 1.0866 -0.0232 0.130 Uiso 1 1 calc R U . . .
H17C H 0.8757 1.0275 0.0145 0.130 Uiso 1 1 calc R U . . .
Br2 Br 0.93612(4) 0.51045(2) 0.71578(2) 0.04015(10) Uani 1 1 d . . . . .
Mg2 Mg 0.94512(8) 0.44563(6) 0.56720(5) 0.01973(17) Uani 1 1 d . . . . .
O3 O 1.08229(18) 0.44169(13) 0.48593(10) 0.0215(3) Uani 1 1 d . . . . .
O4 O 0.62275(18) 0.15214(14) 0.49825(12) 0.0280(4) Uani 1 1 d . . . . .
N3 N 1.0463(2) 0.32771(16) 0.59794(12) 0.0208(4) Uani 1 1 d . . . . .
H2A H 1.1116 0.3604 0.6328 0.025 Uiso 1 1 d R U . . .
N4 N 0.7751(2) 0.31109(16) 0.51132(13) 0.0222(4) Uani 1 1 d . . . . .
C18 C 1.1193(2) 0.35147(18) 0.46922(15) 0.0202(5) Uani 1 1 d . . . . .
C19 C 1.0998(2) 0.28700(19) 0.52428(15) 0.0203(5) Uani 1 1 d . . . . .
C20 C 1.1333(3) 0.1924(2) 0.50957(16) 0.0247(5) Uani 1 1 d . . . . .
H20A H 1.1197 0.1498 0.5475 0.030 Uiso 1 1 calc R U . . .
C21 C 1.1867(3) 0.1598(2) 0.43921(17) 0.0275(5) Uani 1 1 d . . . . .
H21A H 1.2087 0.0944 0.4285 0.033 Uiso 1 1 calc R U . . .
C22 C 1.2079(3) 0.2225(2) 0.38498(16) 0.0265(5) Uani 1 1 d . . . . .
H22A H 1.2452 0.2003 0.3371 0.032 Uiso 1 1 calc R U . . .
C23 C 1.1752(3) 0.3182(2) 0.39939(16) 0.0248(5) Uani 1 1 d . . . . .
H23A H 1.1911 0.3609 0.3617 0.030 Uiso 1 1 calc R U . . .
C24 C 0.9659(3) 0.2474(2) 0.63170(15) 0.0236(5) Uani 1 1 d . . . . .
C25 C 0.8239(3) 0.19669(19) 0.60052(15) 0.0229(5) Uani 1 1 d . . . . .
C26 C 0.7520(3) 0.1149(2) 0.63227(17) 0.0290(6) Uani 1 1 d . . . . .
H26A H 0.6559 0.0795 0.6107 0.035 Uiso 1 1 calc R U . . .
C27 C 0.8188(3) 0.0846(2) 0.69473(18) 0.0344(6) Uani 1 1 d . . . . .
H27A H 0.7688 0.0290 0.7158 0.041 Uiso 1 1 calc R U . . .
C28 C 0.9586(4) 0.1362(2) 0.72594(18) 0.0377(7) Uani 1 1 d . . . . .
H28A H 1.0050 0.1162 0.7689 0.045 Uiso 1 1 calc R U . . .
C29 C 1.0311(3) 0.2165(2) 0.69485(17) 0.0318(6) Uani 1 1 d . . . . .
H29A H 1.1272 0.2513 0.7168 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7443(3) 0.22597(19) 0.53558(15) 0.0222(5) Uani 1 1 d . . . . .
C31 C 0.5720(3) 0.1880(2) 0.42963(18) 0.0319(6) Uani 1 1 d . . . . .
H31A H 0.4702 0.1823 0.4270 0.038 Uiso 1 1 calc R U . . .
H31B H 0.5872 0.1461 0.3778 0.038 Uiso 1 1 calc R U . . .
C32 C 0.6590(3) 0.3038(2) 0.44558(17) 0.0273(5) Uani 1 1 d . . . . .
C33 C 0.7181(3) 0.3269(3) 0.37028(19) 0.0422(8) Uani 1 1 d . . . . .
H33A H 0.6407 0.3087 0.3247 0.063 Uiso 1 1 calc R U . . .
H33B H 0.7834 0.2849 0.3563 0.063 Uiso 1 1 calc R U . . .
H33C H 0.7682 0.4018 0.3812 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5770(3) 0.3794(3) 0.4790(2) 0.0458(8) Uani 1 1 d . . . . .
H34A H 0.4988 0.3743 0.4371 0.069 Uiso 1 1 calc R U . . .
H34B H 0.6395 0.4515 0.4944 0.069 Uiso 1 1 calc R U . . .
H34C H 0.5397 0.3613 0.5269 0.069 Uiso 1 1 calc R U . . .
O5 O 0.3265(3) 0.7211(2) 0.1258(2) 0.0705(9) Uani 1 1 d . . . . .
C35 C 0.1884(4) 0.7019(3) 0.1487(3) 0.0648(12) Uani 1 1 d . . . . .
H35A H 0.1466 0.7593 0.1422 0.078 Uiso 1 1 calc R U . . .
H35B H 0.1931 0.6974 0.2061 0.078 Uiso 1 1 calc R U . . .
C36 C 0.1034(4) 0.6008(3) 0.0936(2) 0.0528(9) Uani 1 1 d . . . . .
H36A H 0.0311 0.5624 0.1209 0.063 Uiso 1 1 calc R U . . .
H36B H 0.0565 0.6119 0.0435 0.063 Uiso 1 1 calc R U . . .
C37 C 0.2077(5) 0.5441(3) 0.0752(4) 0.0879(18) Uani 1 1 d . . . . .
H37A H 0.1781 0.4946 0.0207 0.105 Uiso 1 1 calc R U . . .
H37B H 0.2199 0.5037 0.1162 0.105 Uiso 1 1 calc R U . . .
C38 C 0.3433(5) 0.6271(3) 0.0775(3) 0.0699(12) Uani 1 1 d . . . . .
H38A H 0.4252 0.6091 0.1025 0.084 Uiso 1 1 calc R U . . .
H38B H 0.3570 0.6344 0.0219 0.084 Uiso 1 1 calc R U . . .
O6 O 0.6914(3) 0.5730(3) 0.28488(17) 0.0697(9) Uani 1 1 d . . . . .
C39 C 0.6812(6) 0.5106(5) 0.2083(3) 0.0876(17) Uani 1 1 d D . . . .
H39A H 0.7688 0.4886 0.2071 0.105 Uiso 1 1 calc R U . . .
H39B H 0.6824 0.5564 0.1699 0.105 Uiso 1 1 calc R U . . .
C40 C 0.5594(9) 0.4119(7) 0.1726(7) 0.237(7) Uani 1 1 d D . . . .
H40A H 0.5180 0.4066 0.1160 0.284 Uiso 1 1 calc R U . . .
H40B H 0.5828 0.3462 0.1768 0.284 Uiso 1 1 calc R U . . .
C41 C 0.4757(6) 0.4457(4) 0.2328(4) 0.0932(19) Uani 1 1 d D . . . .
H41A H 0.4481 0.3895 0.2619 0.112 Uiso 1 1 calc R U . . .
H41B H 0.3881 0.4513 0.2034 0.112 Uiso 1 1 calc R U . . .
C42 C 0.5483(8) 0.5577(9) 0.3017(4) 0.151(4) Uani 1 1 d . . . . .
H42A H 0.5086 0.6148 0.2917 0.181 Uiso 1 1 calc R U . . .
H42B H 0.5406 0.5502 0.3579 0.181 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
Br1 Mg1 2.5094(8) . ?
Mg1 O1 1.9932(18) 2_675 ?
Mg1 O1 2.0503(18) . ?
Mg1 N2 2.124(2) . ?
Mg1 N1 2.235(2) . ?
Mg1 C1 2.851(3) . ?
Mg1 Mg1 3.1278(15) 2_675 ?
O1 C1 1.341(3) . ?
O1 Mg1 1.9933(18) 2_675 ?
O2 C13 1.345(3) . ?
O2 C14 1.452(4) . ?
N1 C7 1.439(3) . ?
N1 C2 1.460(3) . ?
N1 H1A 0.8572 . ?
N2 C13 1.285(3) . ?
N2 C15 1.495(3) . ?
C1 C6 1.393(3) . ?
C1 C2 1.407(3) . ?
C2 C3 1.381(3) . ?
C3 C4 1.377(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.384(3) . ?
C7 C8 1.400(3) . ?
C8 C9 1.401(3) . ?
C8 C13 1.473(4) . ?
C9 C10 1.378(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.386(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.393(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C14 C15 1.532(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C17 1.516(5) . ?
C15 C16 1.517(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Br2 Mg2 2.5117(9) . ?
Mg2 O3 1.9930(18) 2_766 ?
Mg2 O3 2.0347(19) . ?
Mg2 N4 2.116(2) . ?
Mg2 N3 2.215(2) . ?
Mg2 C18 2.859(3) . ?
Mg2 Mg2 3.1113(16) 2_766 ?
O3 C18 1.346(3) . ?
O3 Mg2 1.9929(18) 2_766 ?
O4 C30 1.354(3) . ?
O4 C31 1.451(3) . ?
N3 C24 1.437(3) . ?
N3 C19 1.463(3) . ?
N3 H2A 0.7988 . ?
N4 C30 1.281(3) . ?
N4 C32 1.497(3) . ?
C18 C23 1.396(3) . ?
C18 C19 1.405(3) . ?
C19 C20 1.384(3) . ?
C20 C21 1.388(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.378(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.393(4) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C29 1.395(4) . ?
C24 C25 1.399(4) . ?
C25 C26 1.399(4) . ?
C25 C30 1.477(3) . ?
C26 C27 1.387(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.383(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.379(4) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C31 C32 1.539(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.518(4) . ?
C32 C33 1.518(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O5 C38 1.420(5) . ?
O5 C35 1.438(5) . ?
C35 C36 1.478(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.458(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.512(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O6 C39 1.373(5) . ?
O6 C42 1.450(7) . ?
C39 C40 1.522(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.452(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.651(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O1 78.67(8) 2_675 . ?
O1 Mg1 N2 112.12(8) 2_675 . ?
O1 Mg1 N2 100.73(8) . . ?
O1 Mg1 N1 153.58(8) 2_675 . ?
O1 Mg1 N1 77.16(7) . . ?
N2 Mg1 N1 82.89(8) . . ?
O1 Mg1 Br1 104.19(6) 2_675 . ?
O1 Mg1 Br1 146.84(6) . . ?
N2 Mg1 Br1 108.22(7) . . ?
N1 Mg1 Br1 90.51(6) . . ?
O1 Mg1 C1 103.08(7) 2_675 . ?
O1 Mg1 C1 25.73(7) . . ?
N2 Mg1 C1 84.12(8) . . ?
N1 Mg1 C1 55.32(7) . . ?
Br1 Mg1 C1 142.69(6) . . ?
O1 Mg1 Mg1 40.00(5) 2_675 2_675 ?
O1 Mg1 Mg1 38.67(5) . 2_675 ?
N2 Mg1 Mg1 111.23(7) . 2_675 ?
N1 Mg1 Mg1 115.16(6) . 2_675 ?
Br1 Mg1 Mg1 134.83(4) . 2_675 ?
C1 Mg1 Mg1 63.49(5) . 2_675 ?
C1 O1 Mg1 141.38(16) . 2_675 ?
C1 O1 Mg1 112.71(14) . . ?
Mg1 O1 Mg1 101.33(8) 2_675 . ?
C13 O2 C14 106.3(2) . . ?
C7 N1 C2 114.29(18) . . ?
C7 N1 Mg1 115.21(15) . . ?
C2 N1 Mg1 103.96(14) . . ?
C7 N1 H1A 108.2 . . ?
C2 N1 H1A 105.6 . . ?
Mg1 N1 H1A 109.2 . . ?
C13 N2 C15 107.5(2) . . ?
C13 N2 Mg1 124.26(17) . . ?
C15 N2 Mg1 128.23(17) . . ?
O1 C1 C6 124.1(2) . . ?
O1 C1 C2 118.5(2) . . ?
C6 C1 C2 117.4(2) . . ?
O1 C1 Mg1 41.57(10) . . ?
C6 C1 Mg1 156.11(18) . . ?
C2 C1 Mg1 79.92(14) . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 N1 123.2(2) . . ?
C1 C2 N1 115.4(2) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 120.9(2) . . ?
C5 C6 H6A 119.5 . . ?
C1 C6 H6A 119.5 . . ?
C12 C7 C8 119.8(2) . . ?
C12 C7 N1 120.0(2) . . ?
C8 C7 N1 120.2(2) . . ?
C7 C8 C9 119.1(2) . . ?
C7 C8 C13 122.7(2) . . ?
C9 C8 C13 118.2(2) . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C7 C12 C11 120.3(2) . . ?
C7 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
N2 C13 O2 117.8(2) . . ?
N2 C13 C8 127.9(2) . . ?
O2 C13 C8 114.2(2) . . ?
O2 C14 C15 105.3(2) . . ?
O2 C14 H14A 110.7 . . ?
C15 C14 H14A 110.7 . . ?
O2 C14 H14B 110.7 . . ?
C15 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
N2 C15 C17 108.7(2) . . ?
N2 C15 C16 108.8(3) . . ?
C17 C15 C16 112.8(4) . . ?
N2 C15 C14 102.9(2) . . ?
C17 C15 C14 112.6(3) . . ?
C16 C15 C14 110.5(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 Mg2 O3 78.85(8) 2_766 . ?
O3 Mg2 N4 105.82(8) 2_766 . ?
O3 Mg2 N4 102.48(8) . . ?
O3 Mg2 N3 156.91(8) 2_766 . ?
O3 Mg2 N3 78.45(8) . . ?
N4 Mg2 N3 83.21(8) . . ?
O3 Mg2 Br2 106.42(6) 2_766 . ?
O3 Mg2 Br2 141.94(6) . . ?
N4 Mg2 Br2 111.65(7) . . ?
N3 Mg2 Br2 89.10(6) . . ?
O3 Mg2 C18 102.88(8) 2_766 . ?
O3 Mg2 C18 25.48(7) . . ?
N4 Mg2 C18 87.87(8) . . ?
N3 Mg2 C18 55.51(7) . . ?
Br2 Mg2 C18 138.06(6) . . ?
O3 Mg2 Mg2 39.91(5) 2_766 2_766 ?
O3 Mg2 Mg2 38.94(5) . 2_766 ?
N4 Mg2 Mg2 108.42(7) . 2_766 ?
N3 Mg2 Mg2 117.28(7) . 2_766 ?
Br2 Mg2 Mg2 134.11(4) . 2_766 ?
C18 Mg2 Mg2 63.41(6) . 2_766 ?
C18 O3 Mg2 140.00(16) . 2_766 ?
C18 O3 Mg2 113.95(15) . . ?
Mg2 O3 Mg2 101.15(8) 2_766 . ?
C30 O4 C31 105.85(19) . . ?
C24 N3 C19 114.05(19) . . ?
C24 N3 Mg2 117.89(16) . . ?
C19 N3 Mg2 105.16(14) . . ?
C24 N3 H2A 105.1 . . ?
C19 N3 H2A 108.8 . . ?
Mg2 N3 H2A 105.3 . . ?
C30 N4 C32 107.9(2) . . ?
C30 N4 Mg2 125.11(17) . . ?
C32 N4 Mg2 126.39(16) . . ?
O3 C18 C23 123.2(2) . . ?
O3 C18 C19 118.5(2) . . ?
C23 C18 C19 118.2(2) . . ?
O3 C18 Mg2 40.57(11) . . ?
C23 C18 Mg2 157.96(18) . . ?
C19 C18 Mg2 79.92(14) . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 N3 122.9(2) . . ?
C18 C19 N3 115.9(2) . . ?
C19 C20 C21 119.8(2) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 120.9(2) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C22 C23 C18 120.1(2) . . ?
C22 C23 H23A 119.9 . . ?
C18 C23 H23A 119.9 . . ?
C29 C24 C25 119.0(2) . . ?
C29 C24 N3 119.8(2) . . ?
C25 C24 N3 121.2(2) . . ?
C26 C25 C24 119.2(2) . . ?
C26 C25 C30 117.7(2) . . ?
C24 C25 C30 123.1(2) . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C24 121.2(3) . . ?
C28 C29 H29A 119.4 . . ?
C24 C29 H29A 119.4 . . ?
N4 C30 O4 117.2(2) . . ?
N4 C30 C25 128.5(2) . . ?
O4 C30 C25 114.3(2) . . ?
O4 C31 C32 104.9(2) . . ?
O4 C31 H31A 110.8 . . ?
C32 C31 H31A 110.8 . . ?
O4 C31 H31B 110.8 . . ?
C32 C31 H31B 110.8 . . ?
H31A C31 H31B 108.8 . . ?
N4 C32 C34 108.3(2) . . ?
N4 C32 C33 110.6(2) . . ?
C34 C32 C33 112.0(3) . . ?
N4 C32 C31 101.9(2) . . ?
C34 C32 C31 112.2(2) . . ?
C33 C32 C31 111.3(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38 O5 C35 110.2(3) . . ?
O5 C35 C36 106.0(3) . . ?
O5 C35 H35A 110.5 . . ?
C36 C35 H35A 110.5 . . ?
O5 C35 H35B 110.5 . . ?
C36 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
C37 C36 C35 103.2(3) . . ?
C37 C36 H36A 111.1 . . ?
C35 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C35 C36 H36B 111.1 . . ?
H36A C36 H36B 109.1 . . ?
C36 C37 C38 105.9(3) . . ?
C36 C37 H37A 110.5 . . ?
C38 C37 H37A 110.5 . . ?
C36 C37 H37B 110.5 . . ?
C38 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
O5 C38 C37 104.5(4) . . ?
O5 C38 H38A 110.8 . . ?
C37 C38 H38A 110.8 . . ?
O5 C38 H38B 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
C39 O6 C42 105.9(5) . . ?
O6 C39 C40 122.2(6) . . ?
O6 C39 H39A 106.8 . . ?
C40 C39 H39A 106.8 . . ?
O6 C39 H39B 106.8 . . ?
C40 C39 H39B 106.8 . . ?
H39A C39 H39B 106.6 . . ?
C41 C40 C39 91.3(5) . . ?
C41 C40 H40A 113.4 . . ?
C39 C40 H40A 113.4 . . ?
C41 C40 H40B 113.4 . . ?
C39 C40 H40B 113.4 . . ?
H40A C40 H40B 110.7 . . ?
C40 C41 C42 117.6(5) . . ?
C40 C41 H41A 107.9 . . ?
C42 C41 H41A 107.9 . . ?
C40 C41 H41B 107.9 . . ?
C42 C41 H41B 107.9 . . ?
H41A C41 H41B 107.2 . . ?
O6 C42 C41 97.7(5) . . ?
O6 C42 H42A 112.2 . . ?
C41 C42 H42A 112.2 . . ?
O6 C42 H42B 112.2 . . ?
C41 C42 H42B 112.2 . . ?
H42A C42 H42B 109.8 . . ?

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 O1 C1 C6 -4.4(4) 2_675 . . . ?
Mg1 O1 C1 C6 -154.3(2) . . . . ?
Mg1 O1 C1 C2 174.21(18) 2_675 . . . ?
Mg1 O1 C1 C2 24.3(3) . . . . ?
Mg1 O1 C1 Mg1 149.9(3) 2_675 . . . ?
O1 C1 C2 C3 -178.2(2) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
Mg1 C1 C2 C3 -162.1(2) . . . . ?
O1 C1 C2 N1 3.5(3) . . . . ?
C6 C1 C2 N1 -177.8(2) . . . . ?
Mg1 C1 C2 N1 19.66(18) . . . . ?
C7 N1 C2 C3 29.5(3) . . . . ?
Mg1 N1 C2 C3 155.9(2) . . . . ?
C7 N1 C2 C1 -152.2(2) . . . . ?
Mg1 N1 C2 C1 -25.8(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
N1 C2 C3 C4 178.6(2) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
O1 C1 C6 C5 177.7(2) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
Mg1 C1 C6 C5 132.3(4) . . . . ?
C2 N1 C7 C12 -106.7(3) . . . . ?
Mg1 N1 C7 C12 132.9(2) . . . . ?
C2 N1 C7 C8 72.8(3) . . . . ?
Mg1 N1 C7 C8 -47.6(3) . . . . ?
C12 C7 C8 C9 2.4(4) . . . . ?
N1 C7 C8 C9 -177.1(2) . . . . ?
C12 C7 C8 C13 -177.3(2) . . . . ?
N1 C7 C8 C13 3.2(4) . . . . ?
C7 C8 C9 C10 -2.1(4) . . . . ?
C13 C8 C9 C10 177.5(2) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C12 1.6(4) . . . . ?
C8 C7 C12 C11 -0.7(4) . . . . ?
N1 C7 C12 C11 178.8(2) . . . . ?
C10 C11 C12 C7 -1.4(4) . . . . ?
C15 N2 C13 O2 -0.2(3) . . . . ?
Mg1 N2 C13 O2 178.73(18) . . . . ?
C15 N2 C13 C8 177.7(3) . . . . ?
Mg1 N2 C13 C8 -3.4(4) . . . . ?
C14 O2 C13 N2 2.4(4) . . . . ?
C14 O2 C13 C8 -175.8(2) . . . . ?
C7 C8 C13 N2 28.0(4) . . . . ?
C9 C8 C13 N2 -151.6(3) . . . . ?
C7 C8 C13 O2 -154.0(2) . . . . ?
C9 C8 C13 O2 26.3(3) . . . . ?
C13 O2 C14 C15 -3.4(3) . . . . ?
C13 N2 C15 C17 117.6(3) . . . . ?
Mg1 N2 C15 C17 -61.2(4) . . . . ?
C13 N2 C15 C16 -119.2(3) . . . . ?
Mg1 N2 C15 C16 62.0(3) . . . . ?
C13 N2 C15 C14 -2.0(3) . . . . ?
Mg1 N2 C15 C14 179.2(2) . . . . ?
O2 C14 C15 N2 3.2(3) . . . . ?
O2 C14 C15 C17 -113.6(3) . . . . ?
O2 C14 C15 C16 119.3(3) . . . . ?
Mg2 O3 C18 C23 10.7(4) 2_766 . . . ?
Mg2 O3 C18 C23 159.85(18) . . . . ?
Mg2 O3 C18 C19 -168.80(17) 2_766 . . . ?
Mg2 O3 C18 C19 -19.6(3) . . . . ?
Mg2 O3 C18 Mg2 -149.2(3) 2_766 . . . ?
O3 C18 C19 C20 178.7(2) . . . . ?
C23 C18 C19 C20 -0.8(3) . . . . ?
Mg2 C18 C19 C20 165.9(2) . . . . ?
O3 C18 C19 N3 -2.9(3) . . . . ?
C23 C18 C19 N3 177.6(2) . . . . ?
Mg2 C18 C19 N3 -15.75(17) . . . . ?
C24 N3 C19 C20 -30.1(3) . . . . ?
Mg2 N3 C19 C20 -160.75(19) . . . . ?
C24 N3 C19 C18 151.6(2) . . . . ?
Mg2 N3 C19 C18 20.9(2) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
N3 C19 C20 C21 -178.4(2) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C18 -0.5(4) . . . . ?
O3 C18 C23 C22 -178.4(2) . . . . ?
C19 C18 C23 C22 1.1(3) . . . . ?
Mg2 C18 C23 C22 -141.7(4) . . . . ?
C19 N3 C24 C29 96.1(3) . . . . ?
Mg2 N3 C24 C29 -139.8(2) . . . . ?
C19 N3 C24 C25 -81.6(3) . . . . ?
Mg2 N3 C24 C25 42.5(3) . . . . ?
C29 C24 C25 C26 -1.4(4) . . . . ?
N3 C24 C25 C26 176.4(2) . . . . ?
C29 C24 C25 C30 178.0(2) . . . . ?
N3 C24 C25 C30 -4.2(4) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
C30 C25 C26 C27 -178.4(2) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C27 C28 C29 C24 -0.1(5) . . . . ?
C25 C24 C29 C28 0.9(4) . . . . ?
N3 C24 C29 C28 -176.9(3) . . . . ?
C32 N4 C30 O4 0.9(3) . . . . ?
Mg2 N4 C30 O4 172.75(16) . . . . ?
C32 N4 C30 C25 -178.5(2) . . . . ?
Mg2 N4 C30 C25 -6.7(4) . . . . ?
C31 O4 C30 N4 8.8(3) . . . . ?
C31 O4 C30 C25 -171.7(2) . . . . ?
C26 C25 C30 N4 161.8(3) . . . . ?
C24 C25 C30 N4 -17.6(4) . . . . ?
C26 C25 C30 O4 -17.7(3) . . . . ?
C24 C25 C30 O4 163.0(2) . . . . ?
C30 O4 C31 C32 -14.0(3) . . . . ?
C30 N4 C32 C34 109.0(3) . . . . ?
Mg2 N4 C32 C34 -62.7(3) . . . . ?
C30 N4 C32 C33 -127.9(2) . . . . ?
Mg2 N4 C32 C33 60.4(3) . . . . ?
C30 N4 C32 C31 -9.5(3) . . . . ?
Mg2 N4 C32 C31 178.80(17) . . . . ?
O4 C31 C32 N4 14.1(3) . . . . ?
O4 C31 C32 C34 -101.6(3) . . . . ?
O4 C31 C32 C33 132.0(2) . . . . ?
C38 O5 C35 C36 -16.3(5) . . . . ?
O5 C35 C36 C37 29.4(5) . . . . ?
C35 C36 C37 C38 -31.4(6) . . . . ?
C35 O5 C38 C37 -3.3(6) . . . . ?
C36 C37 C38 O5 22.0(6) . . . . ?
C42 O6 C39 C40 -26.6(10) . . . . ?
O6 C39 C40 C41 17.1(11) . . . . ?
C39 C40 C41 C42 -1.5(11) . . . . ?
C39 O6 C42 C41 19.2(6) . . . . ?
C40 C41 C42 O6 -11.3(10) . . . . ?

_refine_diff_density_max         1.072
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.089

