# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cj1561
_database_code_depnum_ccdc_archive 'CCDC 2250277'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 Mo N4 O4'
_chemical_formula_weight         456.35

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'
Mo Mo -0.0483 2.7339 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.1752(2)
_cell_length_b                   8.34020(10)
_cell_length_c                   16.1713(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.5330(10)
_cell_angle_gamma                90
_cell_volume                     2015.03(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    16232
_cell_measurement_theta_min      3.3220
_cell_measurement_theta_max      77.1550

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.586
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.41014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20009
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.958
_diffrn_reflns_theta_max         67.943
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3653
_reflns_number_gt                3530
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0364P)²+1.2287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3653
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_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
Mo1 Mo 0.76208(2) 0.75767(2) 0.54073(2) 0.01425(7) Uani 1 1 d . . . . .
O1 O 0.77531(11) 0.56961(19) 0.71565(10) 0.0345(3) Uani 1 1 d . . . . .
N1 N 0.60190(9) 0.49058(19) 0.44448(10) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.76803(12) 0.6285(2) 0.64901(12) 0.0219(4) Uani 1 1 d . . . . .
O2 O 0.66034(9) 1.01929(17) 0.60439(9) 0.0281(3) Uani 1 1 d . . . . .
N2 N 0.55411(10) 0.72269(18) 0.39277(11) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.69829(11) 0.9218(2) 0.58093(11) 0.0191(4) Uani 1 1 d . . . . .
O3 O 0.94266(9) 0.91586(19) 0.66673(9) 0.0320(3) Uani 1 1 d . . . . .
N3 N 0.80815(9) 0.51754(18) 0.40056(10) 0.0169(3) Uani 1 1 d . . . . .
C3 C 0.87727(12) 0.8538(2) 0.62011(12) 0.0208(4) Uani 1 1 d . . . . .
O4 O 0.77799(11) 1.0248(2) 0.40727(10) 0.0360(4) Uani 1 1 d . . . . .
N4 N 0.89276(9) 0.45578(18) 0.53417(10) 0.0172(3) Uani 1 1 d . . . . .
C4 C 0.77006(12) 0.9212(2) 0.44999(12) 0.0207(4) Uani 1 1 d . . . . .
C5 C 0.62837(11) 0.6463(2) 0.45093(11) 0.0161(3) Uani 1 1 d . . . . .
C6 C 0.65681(13) 0.3560(2) 0.49283(13) 0.0244(4) Uani 1 1 d . . . . .
H6A H 0.670419 0.286827 0.450713 0.037 Uiso 1 1 calc R U . . .
H6B H 0.624179 0.294322 0.522171 0.037 Uiso 1 1 calc R U . . .
H6C H 0.712717 0.396519 0.538101 0.037 Uiso 1 1 calc R U . . .
C7 C 0.51340(11) 0.4700(2) 0.38405(12) 0.0194(4) Uani 1 1 d . . . . .
C8 C 0.46667(13) 0.3120(2) 0.36722(14) 0.0267(4) Uani 1 1 d . . . . .
H8A H 0.406331 0.324289 0.321198 0.040 Uiso 1 1 calc R U . . .
H8B H 0.462597 0.272967 0.422705 0.040 Uiso 1 1 calc R U . . .
H8C H 0.500387 0.234779 0.346711 0.040 Uiso 1 1 calc R U . . .
C9 C 0.39525(12) 0.6707(2) 0.28474(13) 0.0235(4) Uani 1 1 d . . . . .
H9A H 0.356133 0.577572 0.262137 0.035 Uiso 1 1 calc R U . . .
H9B H 0.403868 0.724861 0.234849 0.035 Uiso 1 1 calc R U . . .
H9C H 0.367673 0.745202 0.313523 0.035 Uiso 1 1 calc R U . . .
C10 C 0.48359(11) 0.6168(2) 0.35125(12) 0.0181(4) Uani 1 1 d . . . . .
C11 C 0.54565(12) 0.8949(2) 0.37591(12) 0.0204(4) Uani 1 1 d . . . . .
H11A H 0.602290 0.947764 0.411470 0.031 Uiso 1 1 calc R U . . .
H11B H 0.497847 0.937633 0.392768 0.031 Uiso 1 1 calc R U . . .
H11C H 0.531116 0.915143 0.312172 0.031 Uiso 1 1 calc R U . . .
C12 C 0.82716(11) 0.5610(2) 0.48735(12) 0.0170(4) Uani 1 1 d . . . . .
C13 C 0.74172(13) 0.5935(2) 0.32208(12) 0.0239(4) Uani 1 1 d . . . . .
H13A H 0.692473 0.518413 0.292975 0.036 Uiso 1 1 calc R U . . .
H13B H 0.769520 0.623232 0.280034 0.036 Uiso 1 1 calc R U . . .
H13C H 0.718472 0.689797 0.340407 0.036 Uiso 1 1 calc R U . . .
C14 C 0.86038(11) 0.3884(2) 0.39417(12) 0.0189(4) Uani 1 1 d . . . . .
C15 C 0.85235(12) 0.3169(3) 0.30690(13) 0.0247(4) Uani 1 1 d . . . . .
H15A H 0.897343 0.232416 0.317441 0.037 Uiso 1 1 calc R U . . .
H15B H 0.862007 0.400329 0.268853 0.037 Uiso 1 1 calc R U . . .
H15C H 0.792422 0.271054 0.277039 0.037 Uiso 1 1 calc R U . . .
C16 C 0.98107(14) 0.2191(3) 0.51372(15) 0.0266(4) Uani 1 1 d . . . . .
H16A H 0.982316 0.154237 0.463687 0.040 Uiso 1 1 calc R U . . .
H16B H 0.965011 0.151134 0.554702 0.040 Uiso 1 1 calc R U . . .
H16C H 1.040288 0.266315 0.545771 0.040 Uiso 1 1 calc R U . . .
C17 C 0.91360(11) 0.3494(2) 0.47875(12) 0.0190(4) Uani 1 1 d . . . . .
C18 C 0.93666(12) 0.4489(2) 0.63158(12) 0.0231(4) Uani 1 1 d . . . . .
H18A H 0.935175 0.555227 0.656752 0.035 Uiso 1 1 calc R U . . .
H18B H 0.998975 0.414882 0.648345 0.035 Uiso 1 1 calc R U . . .
H18C H 0.905306 0.371923 0.655025 0.035 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
Mo1 C2 1.9685(19) . ?
Mo1 C3 1.9824(19) . ?
Mo1 C1 2.0263(19) . ?
Mo1 C4 2.0433(19) . ?
Mo1 C12 2.2893(18) . ?
Mo1 C5 2.2894(17) . ?
O1 C1 1.149(2) . ?
N1 C5 1.359(2) . ?
N1 C7 1.401(2) . ?
N1 C6 1.459(2) . ?
O2 C2 1.166(2) . ?
N2 C5 1.366(2) . ?
N2 C10 1.394(2) . ?
N2 C11 1.459(2) . ?
O3 C3 1.159(2) . ?
N3 C12 1.366(2) . ?
N3 C14 1.397(2) . ?
N3 C13 1.456(2) . ?
O4 C4 1.144(2) . ?
N4 C12 1.361(2) . ?
N4 C17 1.391(2) . ?
N4 C18 1.460(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C10 1.348(3) . ?
C7 C8 1.492(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.491(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C17 1.347(3) . ?
C14 C15 1.491(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.490(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C2 Mo1 C3 89.22(7) . . ?
C2 Mo1 C1 86.66(7) . . ?
C3 Mo1 C1 86.21(7) . . ?
C2 Mo1 C4 87.61(7) . . ?
C3 Mo1 C4 83.83(7) . . ?
C1 Mo1 C4 168.57(8) . . ?
C2 Mo1 C12 176.17(6) . . ?
C3 Mo1 C12 94.60(7) . . ?
C1 Mo1 C12 93.93(7) . . ?
C4 Mo1 C12 92.45(7) . . ?
C2 Mo1 C5 90.25(7) . . ?
C3 Mo1 C5 179.11(6) . . ?
C1 Mo1 C5 93.04(7) . . ?
C4 Mo1 C5 96.86(6) . . ?
C12 Mo1 C5 85.94(6) . . ?
C5 N1 C7 112.23(15) . . ?
C5 N1 C6 125.81(15) . . ?
C7 N1 C6 121.96(16) . . ?
O1 C1 Mo1 172.72(18) . . ?
C5 N2 C10 112.18(15) . . ?
C5 N2 C11 125.62(15) . . ?
C10 N2 C11 122.18(15) . . ?
O2 C2 Mo1 179.73(18) . . ?
C12 N3 C14 112.10(15) . . ?
C12 N3 C13 125.49(15) . . ?
C14 N3 C13 122.40(15) . . ?
O3 C3 Mo1 177.10(17) . . ?
C12 N4 C17 112.48(14) . . ?
C12 N4 C18 125.35(15) . . ?
C17 N4 C18 122.16(15) . . ?
O4 C4 Mo1 172.12(16) . . ?
N1 C5 N2 102.98(14) . . ?
N1 C5 Mo1 129.01(12) . . ?
N2 C5 Mo1 127.96(13) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C10 C7 N1 106.19(16) . . ?
C10 C7 C8 130.63(17) . . ?
N1 C7 C8 123.13(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 N2 106.41(15) . . ?
C7 C10 C9 131.07(17) . . ?
N2 C10 C9 122.51(17) . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N3 102.77(15) . . ?
N4 C12 Mo1 128.69(12) . . ?
N3 C12 Mo1 128.52(12) . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C14 N3 106.28(15) . . ?
C17 C14 C15 130.87(17) . . ?
N3 C14 C15 122.85(16) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 N4 106.37(15) . . ?
C14 C17 C16 130.67(18) . . ?
N4 C17 C16 122.94(17) . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_Cj1562
_database_code_depnum_ccdc_archive 'CCDC 2250279'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H20 Mo N4 O4'
_chemical_formula_weight         452.32

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   29.705(6)
_cell_length_b                   9.751(2)
_cell_length_c                   14.098(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.68(3)
_cell_angle_gamma                90
_cell_volume                     3931.5(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3646
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    0.698
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19999
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.954
_diffrn_reflns_theta_max         25.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3646
_reflns_number_gt                3441
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0304P)²+8.7002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3646
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0730
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.004
_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
Mo1 Mo 0.62161(2) 0.91328(2) 0.18570(2) 0.02285(8) Uani 1 1 d . . . . .
O1 O 0.67282(7) 0.7828(2) 0.04526(15) 0.0440(5) Uani 1 1 d . . . . .
N1 N 0.65947(7) 0.7970(2) 0.31972(15) 0.0283(4) Uani 1 1 d . . . . .
C1 C 0.65408(9) 0.8187(3) 0.0988(2) 0.0325(5) Uani 1 1 d . . . . .
O2 O 0.56566(7) 1.0662(2) 0.00140(15) 0.0437(5) Uani 1 1 d . . . . .
N2 N 0.71909(8) 0.5405(2) 0.55249(16) 0.0331(5) Uani 1 1 d . . . . .
C2 C 0.58563(9) 1.0074(3) 0.0702(2) 0.0334(6) Uani 1 1 d . . . . .
O3 O 0.58245(9) 1.1389(3) 0.29794(18) 0.0625(7) Uani 1 1 d . . . . .
N3 N 0.56856(7) 0.7384(2) 0.17409(15) 0.0300(4) Uani 1 1 d . . . . .
C3 C 0.59399(10) 1.0481(3) 0.2604(2) 0.0409(6) Uani 1 1 d . . . . .
O4 O 0.69864(7) 1.1351(2) 0.20813(15) 0.0420(5) Uani 1 1 d . . . . .
N4 N 0.47465(8) 0.4075(2) 0.10833(17) 0.0356(5) Uani 1 1 d . . . . .
C4 C 0.66982(9) 1.0522(3) 0.19998(19) 0.0323(5) Uani 1 1 d . . . . .
C5 C 0.64240(9) 0.7890(3) 0.39488(18) 0.0311(5) Uani 1 1 d . . . . .
H5 H 0.615523 0.841958 0.394586 0.037 Uiso 1 1 calc R U . . .
C6 C 0.66106(9) 0.7088(3) 0.47344(19) 0.0319(5) Uani 1 1 d . . . . .
H6 H 0.647408 0.708717 0.527106 0.038 Uiso 1 1 calc R U . . .
C7 C 0.70020(9) 0.6250(3) 0.47830(18) 0.0291(5) Uani 1 1 d . . . . .
C8 C 0.71878(9) 0.6355(3) 0.40104(19) 0.0311(5) Uani 1 1 d . . . . .
H8 H 0.745696 0.584141 0.399155 0.037 Uiso 1 1 calc R U . . .
C9 C 0.69818(8) 0.7208(3) 0.32677(18) 0.0297(5) Uani 1 1 d . . . . .
H9 H 0.712307 0.727939 0.274034 0.036 Uiso 1 1 calc R U . . .
C10 C 0.70079(11) 0.5360(3) 0.6338(2) 0.0395(6) Uani 1 1 d . . . . .
H10A H 0.697856 0.629451 0.656953 0.059 Uiso 1 1 calc R U . . .
H10B H 0.721749 0.482891 0.686708 0.059 Uiso 1 1 calc R U . . .
H10C H 0.669923 0.492361 0.614884 0.059 Uiso 1 1 calc R U . . .
C11 C 0.75689(10) 0.4476(3) 0.5500(2) 0.0378(6) Uani 1 1 d . . . . .
H11A H 0.748299 0.394268 0.488858 0.057 Uiso 1 1 calc R U . . .
H11B H 0.762632 0.385299 0.606574 0.057 Uiso 1 1 calc R U . . .
H11C H 0.785287 0.500531 0.552983 0.057 Uiso 1 1 calc R U . . .
C12 C 0.58246(9) 0.6064(3) 0.18873(19) 0.0323(6) Uani 1 1 d . . . . .
H12 H 0.614969 0.589290 0.214417 0.039 Uiso 1 1 calc R U . . .
C13 C 0.55316(9) 0.4953(3) 0.16928(19) 0.0326(5) Uani 1 1 d . . . . .
H13 H 0.565626 0.405257 0.181124 0.039 Uiso 1 1 calc R U . . .
C14 C 0.50461(9) 0.5144(3) 0.13176(17) 0.0306(5) Uani 1 1 d . . . . .
C15 C 0.48973(9) 0.6520(3) 0.12084(19) 0.0332(6) Uani 1 1 d . . . . .
H15 H 0.457305 0.672722 0.099128 0.040 Uiso 1 1 calc R U . . .
C16 C 0.52192(9) 0.7564(3) 0.14147(18) 0.0320(5) Uani 1 1 d . . . . .
H16 H 0.510528 0.847775 0.132082 0.038 Uiso 1 1 calc R U . . .
C17 C 0.49231(10) 0.2685(3) 0.1089(2) 0.0403(6) Uani 1 1 d . . . . .
H17A H 0.516081 0.265653 0.072434 0.061 Uiso 1 1 calc R U . . .
H17B H 0.466525 0.206744 0.077668 0.061 Uiso 1 1 calc R U . . .
H17C H 0.506230 0.239198 0.177057 0.061 Uiso 1 1 calc R U . . .
C18 C 0.42473(10) 0.4307(3) 0.0715(2) 0.0418(7) Uani 1 1 d . . . . .
H18A H 0.414199 0.490001 0.117356 0.063 Uiso 1 1 calc R U . . .
H18B H 0.408237 0.342713 0.065365 0.063 Uiso 1 1 calc R U . . .
H18C H 0.418019 0.475010 0.006757 0.063 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
Mo1 C2 1.922(3) . ?
Mo1 C4 1.942(3) . ?
Mo1 C1 1.980(3) . ?
Mo1 C3 1.994(3) . ?
Mo1 N1 2.230(2) . ?
Mo1 N3 2.298(2) . ?
O1 C1 1.108(3) . ?
N1 C5 1.295(3) . ?
N1 C9 1.350(3) . ?
O2 C2 1.145(3) . ?
N2 C7 1.331(3) . ?
N2 C10 1.396(4) . ?
N2 C11 1.450(4) . ?
O3 C3 1.132(4) . ?
N3 C16 1.348(3) . ?
N3 C12 1.350(3) . ?
O4 C4 1.160(3) . ?
N4 C14 1.353(3) . ?
N4 C18 1.450(4) . ?
N4 C17 1.453(4) . ?
C5 C6 1.347(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.352(4) . ?
C8 C9 1.347(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.370(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(4) . ?
C15 C16 1.372(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C2 Mo1 C4 88.87(11) . . ?
C2 Mo1 C1 87.16(11) . . ?
C4 Mo1 C1 85.41(11) . . ?
C2 Mo1 C3 85.34(11) . . ?
C4 Mo1 C3 83.27(12) . . ?
C1 Mo1 C3 166.53(12) . . ?
C2 Mo1 N1 176.54(9) . . ?
C4 Mo1 N1 94.47(9) . . ?
C1 Mo1 N1 93.97(9) . . ?
C3 Mo1 N1 94.18(10) . . ?
C2 Mo1 N3 94.61(10) . . ?
C4 Mo1 N3 176.03(9) . . ?
C1 Mo1 N3 92.85(9) . . ?
C3 Mo1 N3 98.89(11) . . ?
N1 Mo1 N3 82.07(8) . . ?
C5 N1 C9 114.9(2) . . ?
C5 N1 Mo1 120.31(17) . . ?
C9 N1 Mo1 124.53(16) . . ?
O1 C1 Mo1 170.6(2) . . ?
C7 N2 C10 119.3(2) . . ?
C7 N2 C11 122.2(2) . . ?
C10 N2 C11 118.4(2) . . ?
O2 C2 Mo1 177.4(2) . . ?
C16 N3 C12 114.8(2) . . ?
C16 N3 Mo1 123.33(17) . . ?
C12 N3 Mo1 121.40(17) . . ?
O3 C3 Mo1 169.3(3) . . ?
C14 N4 C18 120.6(2) . . ?
C14 N4 C17 120.4(2) . . ?
C18 N4 C17 118.7(2) . . ?
O4 C4 Mo1 179.7(2) . . ?
N1 C5 C6 122.9(2) . . ?
N1 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C7 121.9(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
N2 C7 C8 120.2(2) . . ?
N2 C7 C6 124.4(2) . . ?
C8 C7 C6 115.4(2) . . ?
C9 C8 C7 118.3(2) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 N1 126.6(2) . . ?
C8 C9 H9 116.7 . . ?
N1 C9 H9 116.7 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 124.9(2) . . ?
N3 C12 H12 117.6 . . ?
C13 C12 H12 117.6 . . ?
C12 C13 C14 120.1(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
N4 C14 C13 122.0(2) . . ?
N4 C14 C15 122.8(2) . . ?
C13 C14 C15 115.3(2) . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
N3 C16 C15 124.7(2) . . ?
N3 C16 H16 117.7 . . ?
C15 C16 H16 117.7 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.543
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_Cj1564
_database_code_depnum_ccdc_archive 'CCDC 2250278'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C89 H108 Mg2 Mo N4 O10'
_chemical_formula_weight         1538.35

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   12.6201(3)
_cell_length_b                   23.4471(5)
_cell_length_c                   14.4084(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.396(2)
_cell_angle_gamma                90
_cell_volume                     4236.98(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    23272
_cell_measurement_theta_min      3.5140
_cell_measurement_theta_max      30.9800

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.228
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.24932
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42901
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.363
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8083
_reflns_number_gt                7195
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0386P)²+2.3863P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8083
_refine_ls_number_parameters     591
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.029
_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
Mo1 Mo 0.62606(2) 0.750000 0.28553(2) 0.02016(7) Uani 1 2 d S T P A .
Mg1 Mg 0.50066(6) 0.750000 0.72235(5) 0.02004(16) Uani 1 2 d S T P . .
O1 O 0.27963(12) 0.750000 0.51527(10) 0.0220(3) Uani 1 2 d S T P A .
N1 N 0.60326(11) 0.81492(6) 0.75794(9) 0.0215(3) Uani 1 1 d . . . . .
C1 C 0.37942(17) 0.750000 0.51891(15) 0.0177(4) Uani 1 2 d S T P . .
Mg2 Mg 0.20573(6) 0.750000 0.38375(5) 0.01841(16) Uani 1 2 d S T P . .
O2 O 0.44335(13) 0.750000 0.59180(10) 0.0220(3) Uani 1 2 d S T P A .
N2 N 0.10984(11) 0.68646(5) 0.33264(9) 0.0216(3) Uani 1 1 d . . . . .
C2 C 0.42487(18) 0.750000 0.42343(15) 0.0175(4) Uani 1 2 d S T P A .
O3 O 0.35434(12) 0.750000 0.35382(10) 0.0210(3) Uani 1 2 d S T P A .
C3 C 0.53364(18) 0.750000 0.41706(15) 0.0202(5) Uani 1 2 d S T P . .
O4 O 0.67470(15) 0.750000 0.55023(13) 0.0496(6) Uani 1 2 d S T P . .
C4 C 0.6035(2) 0.750000 0.49197(16) 0.0285(5) Uani 1 2 d S T P A .
O5 O 0.64130(13) 0.61438(6) 0.28293(11) 0.0483(4) Uani 1 1 d . . . . .
C5 C 0.63210(14) 0.66285(8) 0.28500(12) 0.0298(4) Uani 1 1 d . . . . .
O6 O 0.40492(14) 0.750000 0.15279(12) 0.0343(4) Uani 1 2 d S T P A .
C6 C 0.4810(2) 0.750000 0.20345(16) 0.0249(5) Uani 1 2 d S T P . .
O7 O 0.84696(15) 0.750000 0.41408(14) 0.0455(5) Uani 1 2 d S T P A .
C7 C 0.7683(2) 0.750000 0.36635(17) 0.0277(5) Uani 1 2 d S T P . .
O8 O 0.73876(15) 0.750000 0.10276(12) 0.0391(5) Uani 1 2 d S T P A .
C8 C 0.69759(19) 0.750000 0.17029(17) 0.0276(5) Uani 1 2 d S T P . .
O9 O 0.36820(19) 0.73568(8) 0.78464(16) 0.0317(8) Uani 0.5 1 d D . P A -1
C9 C 0.2911(2) 0.77588(13) 0.8080(4) 0.0600(13) Uani 0.5 1 d D . P A -1
H9A H 0.287827 0.808195 0.763562 0.072 Uiso 0.5 1 calc R U P A -1
H9B H 0.312338 0.791028 0.871486 0.072 Uiso 0.5 1 calc R U P A -1
C10 C 0.1887(2) 0.750000 0.8049(2) 0.0476(8) Uani 1 2 d DS T P . .
H10A H 0.146342 0.755922 0.743590 0.057 Uiso 0.5 1 calc R U P A .
H10B H 0.148426 0.764691 0.854975 0.057 Uiso 0.5 1 calc R U P . .
C11 C 0.2167(3) 0.69158(8) 0.8194(3) 0.0542(12) Uani 0.5 1 d D . P A -1
H11A H 0.230612 0.683060 0.886976 0.065 Uiso 0.5 1 calc R U P A -1
H11B H 0.158734 0.666444 0.791453 0.065 Uiso 0.5 1 calc R U P A -1
C12 C 0.3107(3) 0.68351(13) 0.7748(3) 0.0473(11) Uani 0.5 1 d D . P A -1
H12A H 0.353947 0.651934 0.804758 0.057 Uiso 0.5 1 calc R U P A -1
H12B H 0.292048 0.674239 0.707943 0.057 Uiso 0.5 1 calc R U P A -1
C13 C 0.75359(19) 0.750000 0.76182(16) 0.0241(5) Uani 1 2 d S T P . .
H13 H 0.828694 0.750000 0.760564 0.029 Uiso 1 2 calc R U P . .
C14 C 0.70755(14) 0.80463(7) 0.76258(11) 0.0233(3) Uani 1 1 d . . . . .
C15 C 0.78550(15) 0.85395(8) 0.76907(13) 0.0323(4) Uani 1 1 d . . . . .
H15A H 0.763108 0.881917 0.720251 0.048 Uiso 1 1 calc R U . . .
H15B H 0.856864 0.839788 0.760648 0.048 Uiso 1 1 calc R U . . .
H15C H 0.786972 0.872051 0.830502 0.048 Uiso 1 1 calc R U . . .
C16 C 0.56925(13) 0.87270(7) 0.77258(11) 0.0236(3) Uani 1 1 d . . . . .
C17 C 0.52744(14) 0.90601(7) 0.69610(12) 0.0267(4) Uani 1 1 d . . . . .
C18 C 0.49192(16) 0.96119(8) 0.71294(14) 0.0343(4) Uani 1 1 d . . . . .
H18 H 0.464065 0.984264 0.661741 0.041 Uiso 1 1 calc R U . . .
C19 C 0.49652(17) 0.98275(8) 0.80226(15) 0.0391(5) Uani 1 1 d . . . . .
H19 H 0.471908 1.020275 0.812476 0.047 Uiso 1 1 calc R U . . .
C20 C 0.53716(17) 0.94940(8) 0.87676(14) 0.0362(4) Uani 1 1 d . . . . .
H20 H 0.539984 0.964424 0.938223 0.043 Uiso 1 1 calc R U . . .
C21 C 0.57411(15) 0.89436(7) 0.86418(12) 0.0280(4) Uani 1 1 d . . . . .
C22 C 0.52140(16) 0.88475(8) 0.59615(12) 0.0329(4) Uani 1 1 d . . . . .
H22 H 0.541189 0.843438 0.598310 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4090(2) 0.88958(10) 0.54566(18) 0.0580(7) Uani 1 1 d . . . . .
H23A H 0.358852 0.869686 0.581677 0.087 Uiso 1 1 calc R U . . .
H23B H 0.406945 0.872268 0.483577 0.087 Uiso 1 1 calc R U . . .
H23C H 0.388928 0.929881 0.539271 0.087 Uiso 1 1 calc R U . . .
C24 C 0.6017(2) 0.91607(9) 0.54183(14) 0.0509(6) Uani 1 1 d . . . . .
H24A H 0.583233 0.956656 0.537296 0.076 Uiso 1 1 calc R U . . .
H24B H 0.599484 0.899846 0.478967 0.076 Uiso 1 1 calc R U . . .
H24C H 0.673563 0.911725 0.574540 0.076 Uiso 1 1 calc R U . . .
C25 C 0.61523(16) 0.85923(8) 0.94959(12) 0.0342(4) Uani 1 1 d . . . . .
H25 H 0.652335 0.824901 0.927639 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6951(2) 0.89223(11) 1.01693(16) 0.0598(7) Uani 1 1 d . . . . .
H26A H 0.750846 0.908320 0.982525 0.090 Uiso 1 1 calc R U . . .
H26B H 0.727530 0.866384 1.065499 0.090 Uiso 1 1 calc R U . . .
H26C H 0.658178 0.923133 1.045933 0.090 Uiso 1 1 calc R U . . .
C27 C 0.5221(2) 0.83876(13) 0.99953(18) 0.0641(7) Uani 1 1 d . . . . .
H27A H 0.482666 0.871758 1.019429 0.096 Uiso 1 1 calc R U . . .
H27B H 0.549135 0.816176 1.054336 0.096 Uiso 1 1 calc R U . . .
H27C H 0.474546 0.815164 0.956955 0.096 Uiso 1 1 calc R U . . .
C28 C -0.00917(19) 0.750000 0.23961(16) 0.0240(5) Uani 1 2 d S T P . .
H28 H -0.064325 0.750000 0.189035 0.029 Uiso 1 2 calc R U P . .
C29 C 0.02502(13) 0.69586(7) 0.27094(11) 0.0233(3) Uani 1 1 d . . . . .
C30 C -0.04285(15) 0.64615(8) 0.23316(13) 0.0334(4) Uani 1 1 d . . . . .
H30A H 0.002851 0.616706 0.210259 0.050 Uiso 1 1 calc R U . . .
H30B H -0.094532 0.659238 0.181761 0.050 Uiso 1 1 calc R U . . .
H30C H -0.080871 0.630265 0.282954 0.050 Uiso 1 1 calc R U . . .
C31 C 0.13134(14) 0.62960(7) 0.36728(12) 0.0250(4) Uani 1 1 d . . . . .
C32 C 0.08841(15) 0.61226(8) 0.44876(13) 0.0304(4) Uani 1 1 d . . . . .
C33 C 0.11675(17) 0.55873(8) 0.48582(14) 0.0381(5) Uani 1 1 d . . . . .
H33 H 0.088104 0.546260 0.540591 0.046 Uiso 1 1 calc R U . . .
C34 C 0.18536(17) 0.52360(8) 0.44463(14) 0.0398(5) Uani 1 1 d . . . . .
H34 H 0.204225 0.487478 0.471419 0.048 Uiso 1 1 calc R U . . .
C35 C 0.22664(17) 0.54075(8) 0.36475(14) 0.0362(4) Uani 1 1 d . . . . .
H35 H 0.273694 0.516144 0.336690 0.043 Uiso 1 1 calc R U . . .
C36 C 0.20048(15) 0.59383(7) 0.32412(12) 0.0297(4) Uani 1 1 d . . . . .
C37 C 0.01500(17) 0.65020(8) 0.49767(15) 0.0388(5) Uani 1 1 d . . . . .
H37 H 0.002023 0.685755 0.459763 0.047 Uiso 1 1 calc R U . . .
C38 C 0.0663(2) 0.66739(11) 0.59485(16) 0.0537(6) Uani 1 1 d . . . . .
H38A H 0.078105 0.633294 0.633974 0.081 Uiso 1 1 calc R U . . .
H38B H 0.018919 0.693687 0.623326 0.081 Uiso 1 1 calc R U . . .
H38C H 0.134687 0.686204 0.589522 0.081 Uiso 1 1 calc R U . . .
C39 C -0.09348(19) 0.62191(11) 0.50555(18) 0.0534(6) Uani 1 1 d . . . . .
H39A H -0.125062 0.609740 0.443494 0.080 Uiso 1 1 calc R U . . .
H39B H -0.141013 0.649286 0.531392 0.080 Uiso 1 1 calc R U . . .
H39C H -0.083527 0.588650 0.546801 0.080 Uiso 1 1 calc R U . . .
C40 C 0.24956(18) 0.61130(8) 0.23718(14) 0.0387(5) Uani 1 1 d . . . . .
H40 H 0.220252 0.649568 0.217343 0.046 Uiso 1 1 calc R U . . .
C41 C 0.37026(18) 0.61674(9) 0.25602(16) 0.0449(5) Uani 1 1 d . . . . .
H41A H 0.388276 0.646783 0.302391 0.067 Uiso 1 1 calc R U . . .
H41B H 0.399630 0.626516 0.197900 0.067 Uiso 1 1 calc R U . . .
H41C H 0.400560 0.580424 0.279904 0.067 Uiso 1 1 calc R U . . .
C42 C 0.2207(2) 0.56955(11) 0.15631(15) 0.0534(6) Uani 1 1 d . . . . .
H42A H 0.252476 0.532209 0.172496 0.080 Uiso 1 1 calc R U . . .
H42B H 0.248304 0.584016 0.099870 0.080 Uiso 1 1 calc R U . . .
H42C H 0.143054 0.565749 0.144914 0.080 Uiso 1 1 calc R U . . .
C43 C -0.0618(7) 0.4916(2) 0.2694(4) 0.050(2) Uani 0.536(8) 1 d D . P B 1
H43 H -0.030701 0.506129 0.327696 0.060 Uiso 0.536(8) 1 calc R U P B 1
C44 C -0.0016(12) 0.4741(5) 0.2087(8) 0.088(5) Uani 0.536(8) 1 d D U P B 1
H44 H 0.072127 0.470083 0.229347 0.105 Uiso 0.536(8) 1 calc R U P B 1
C45 C -0.0318(8) 0.4615(5) 0.1224(8) 0.124(4) Uani 0.536(8) 1 d D . P B 1
H45 H 0.017828 0.453372 0.079163 0.149 Uiso 0.536(8) 1 calc R U P B 1
C46 C -0.1364(8) 0.4607(5) 0.0980(6) 0.138(5) Uani 0.536(8) 1 d D . P B 1
H46 H -0.164335 0.448460 0.037246 0.166 Uiso 0.536(8) 1 calc R U P B 1
C47 C -0.2033(6) 0.4774(4) 0.1605(6) 0.099(3) Uani 0.536(8) 1 d D . P B 1
H47 H -0.277430 0.480805 0.141024 0.119 Uiso 0.536(8) 1 calc R U P B 1
C48 C -0.1656(8) 0.4895(3) 0.2509(5) 0.064(3) Uani 0.536(8) 1 d D . P B 1
H48 H -0.211868 0.495858 0.297535 0.077 Uiso 0.536(8) 1 calc R U P B 1
C49 C -0.0367(2) 0.72044(12) -0.01402(16) 0.0611(7) Uani 1 1 d . . . . .
H49 H -0.099523 0.699898 -0.035790 0.073 Uiso 1 1 calc R U . . .
C50 C 0.0560(2) 0.69174(11) 0.01812(17) 0.0579(7) Uani 1 1 d . . . . .
H50 H 0.056847 0.651231 0.019038 0.069 Uiso 1 1 calc R U . . .
C51 C 0.1457(2) 0.72139(11) 0.04837(15) 0.0528(6) Uani 1 1 d . . . . .
H51 H 0.209183 0.701371 0.069773 0.063 Uiso 1 1 calc R U . . .
C43A C -0.0750(13) 0.4927(7) 0.2682(12) 0.138(8) Uani 0.464(8) 1 d D U P B 2
H43A H -0.047975 0.519233 0.314682 0.166 Uiso 0.464(8) 1 calc R U P B 2
C44A C -0.0020(10) 0.4602(5) 0.2261(7) 0.061(3) Uani 0.464(8) 1 d D . P B 2
H44A H 0.072831 0.463379 0.242069 0.073 Uiso 0.464(8) 1 calc R U P B 2
C45A C -0.0476(3) 0.4225(3) 0.1585(4) 0.0563(18) Uani 0.464(8) 1 d D . P B 2
H45A H -0.001471 0.401414 0.123496 0.068 Uiso 0.464(8) 1 calc R U P B 2
C46A C -0.1566(3) 0.4139(3) 0.1393(4) 0.0553(18) Uani 0.464(8) 1 d D . P B 2
H46A H -0.183760 0.385805 0.095518 0.066 Uiso 0.464(8) 1 calc R U P B 2
C47A C -0.2251(5) 0.4472(4) 0.1851(5) 0.068(2) Uani 0.464(8) 1 d D . P B 2
H47A H -0.299889 0.441215 0.173996 0.082 Uiso 0.464(8) 1 calc R U P B 2
C48A C -0.1848(14) 0.4891(7) 0.2472(13) 0.131(8) Uani 0.464(8) 1 d D U P B 2
H48A H -0.230969 0.514633 0.274495 0.157 Uiso 0.464(8) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C8 1.976(2) . ?
Mo1 C7 2.028(3) . ?
Mo1 C5 2.0448(19) . ?
Mo1 C5 2.0448(19) 4_575 ?
Mo1 C6 2.066(2) . ?
Mo1 C3 2.333(2) . ?
Mg1 O2 1.9387(17) . ?
Mg1 O9 2.012(2) . ?
Mg1 N1 2.0268(14) 4_575 ?
Mg1 N1 2.0269(14) . ?
O1 C1 1.255(3) . ?
O1 Mg2 2.0167(17) . ?
N1 C14 1.332(2) . ?
N1 C16 1.444(2) . ?
C1 O2 1.251(3) . ?
C1 C2 1.548(3) . ?
Mg2 O3 1.9706(17) . ?
Mg2 N2 2.0069(14) 4_575 ?
Mg2 N2 2.0069(14) . ?
N2 C29 1.332(2) . ?
N2 C31 1.439(2) . ?
C2 O3 1.265(3) . ?
C2 C3 1.386(3) . ?
C3 C4 1.316(3) . ?
O4 C4 1.159(3) . ?
O5 C5 1.143(2) . ?
O6 C6 1.139(3) . ?
O7 C7 1.143(3) . ?
O8 C8 1.153(3) . ?
O9 C12 1.4213(10) . ?
O9 C9 1.4222(10) . ?
C9 C10 1.4230(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.4243(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10A 0.9900 4_575 ?
C10 H10B 0.9900 4_575 ?
C11 C12 1.4227(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.407(2) 4_575 ?
C13 C14 1.407(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.514(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.405(2) . ?
C16 C21 1.409(2) . ?
C17 C18 1.399(3) . ?
C17 C22 1.518(2) . ?
C18 C19 1.378(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.523(2) . ?
C22 C23 1.525(3) . ?
C22 C24 1.535(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.522(3) . ?
C25 C26 1.529(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.3992(19) 4_575 ?
C28 C29 1.3993(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.512(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.404(3) . ?
C31 C32 1.407(2) . ?
C32 C33 1.395(3) . ?
C32 C37 1.514(3) . ?
C33 C34 1.377(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(2) . ?
C35 H35 0.9500 . ?
C36 C40 1.514(3) . ?
C37 C38 1.530(3) . ?
C37 C39 1.537(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.523(3) . ?
C40 C42 1.534(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.286(10) . ?
C43 C48 1.309(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.294(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.329(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.359(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.365(10) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.384(4) . ?
C49 C49 1.386(6) 4_575 ?
C49 H49 0.9500 . ?
C50 C51 1.359(4) . ?
C50 H50 0.9500 . ?
C51 C51 1.342(5) 4_575 ?
C51 H51 0.9500 . ?
C43A C44A 1.386(3) . ?
C43A C48A 1.387(3) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.391(3) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.387(3) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.384(3) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.388(3) . ?
C47A H47A 0.9500 . ?
C48A H48A 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
C8 Mo1 C7 91.41(10) . . ?
C8 Mo1 C5 88.64(5) . . ?
C7 Mo1 C5 88.35(5) . . ?
C8 Mo1 C5 88.64(5) . 4_575 ?
C7 Mo1 C5 88.34(5) . 4_575 ?
C5 Mo1 C5 175.66(10) . 4_575 ?
C8 Mo1 C6 88.73(9) . . ?
C7 Mo1 C6 179.87(9) . . ?
C5 Mo1 C6 91.66(5) . . ?
C5 Mo1 C6 91.66(5) 4_575 . ?
C8 Mo1 C3 177.21(9) . . ?
C7 Mo1 C3 91.38(9) . . ?
C5 Mo1 C3 91.44(5) . . ?
C5 Mo1 C3 91.44(5) 4_575 . ?
C6 Mo1 C3 88.48(8) . . ?
O2 Mg1 O9 101.19(9) . . ?
O2 Mg1 N1 113.84(5) . 4_575 ?
O9 Mg1 N1 107.51(7) . 4_575 ?
O2 Mg1 N1 113.84(5) . . ?
O9 Mg1 N1 123.48(8) . . ?
N1 Mg1 N1 97.35(8) 4_575 . ?
C1 O1 Mg2 113.34(14) . . ?
C14 N1 C16 118.08(14) . . ?
C14 N1 Mg1 118.45(11) . . ?
C16 N1 Mg1 123.35(11) . . ?
O2 C1 O1 125.8(2) . . ?
O2 C1 C2 118.55(19) . . ?
O1 C1 C2 115.62(18) . . ?
O3 Mg2 N2 117.99(5) . 4_575 ?
O3 Mg2 N2 117.99(5) . . ?
N2 Mg2 N2 95.87(8) 4_575 . ?
O3 Mg2 O1 81.59(7) . . ?
N2 Mg2 O1 122.79(5) 4_575 . ?
N2 Mg2 O1 122.79(5) . . ?
C1 O2 Mg1 161.91(16) . . ?
C29 N2 C31 119.45(13) . . ?
C29 N2 Mg2 121.94(11) . . ?
C31 N2 Mg2 118.55(10) . . ?
O3 C2 C3 124.2(2) . . ?
O3 C2 C1 114.01(19) . . ?
C3 C2 C1 121.77(19) . . ?
C2 O3 Mg2 115.43(14) . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 Mo1 108.43(16) . . ?
C2 C3 Mo1 129.95(16) . . ?
O4 C4 C3 171.4(3) . . ?
O5 C5 Mo1 175.96(16) . . ?
O6 C6 Mo1 175.1(2) . . ?
O7 C7 Mo1 178.1(2) . . ?
O8 C8 Mo1 179.6(2) . . ?
C12 O9 C9 103.8(3) . . ?
C12 O9 Mg1 122.66(19) . . ?
C9 O9 Mg1 128.3(2) . . ?
O9 C9 C10 110.6(3) . . ?
O9 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
O9 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 101.3(3) . . ?
C9 C10 H10A 111.5 . . ?
C11 C10 H10A 111.5 . . ?
C9 C10 H10B 111.5 . . ?
C11 C10 H10B 111.5 . . ?
H10A C10 H10B 109.3 . . ?
C9 C10 H10A 119.1(3) . 4_575 ?
C11 C10 H10A 95.6(3) . 4_575 ?
H10A C10 H10A 16.1 . 4_575 ?
H10B C10 H10A 115.4 . 4_575 ?
C9 C10 H10B 131.6(3) . 4_575 ?
C11 C10 H10B 72.39(18) . 4_575 ?
H10A C10 H10B 115.4 . 4_575 ?
H10B C10 H10B 40.7 . 4_575 ?
H10A C10 H10B 109.3 4_575 4_575 ?
C12 C11 C10 105.5(3) . . ?
C12 C11 H11A 110.6 . . ?
C10 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
C10 C11 H11B 110.6 . . ?
H11A C11 H11B 108.8 . . ?
C12 C11 H10B 143.3(3) . 4_575 ?
C10 C11 H10B 39.99(5) . 4_575 ?
H11A C11 H10B 81.0 . 4_575 ?
H11B C11 H10B 97.0 . 4_575 ?
O9 C12 C11 106.4(3) . . ?
O9 C12 H12A 110.4 . . ?
C11 C12 H12A 110.4 . . ?
O9 C12 H12B 110.4 . . ?
C11 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C14 C13 C14 131.1(2) 4_575 . ?
C14 C13 H13 114.5 4_575 . ?
C14 C13 H13 114.5 . . ?
N1 C14 C13 124.81(16) . . ?
N1 C14 C15 119.74(15) . . ?
C13 C14 C15 115.44(16) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.51(15) . . ?
C17 C16 N1 119.93(14) . . ?
C21 C16 N1 119.51(15) . . ?
C18 C17 C16 118.54(16) . . ?
C18 C17 C22 119.01(16) . . ?
C16 C17 C22 122.44(15) . . ?
C19 C18 C17 121.34(17) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 119.48(17) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 121.69(17) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 118.44(16) . . ?
C20 C21 C25 119.05(16) . . ?
C16 C21 C25 122.49(16) . . ?
C17 C22 C23 111.97(18) . . ?
C17 C22 C24 111.13(16) . . ?
C23 C22 C24 110.68(18) . . ?
C17 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C21 109.92(18) . . ?
C27 C25 C26 110.41(19) . . ?
C21 C25 C26 112.35(17) . . ?
C27 C25 H25 108.0 . . ?
C21 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C29 130.2(2) 4_575 . ?
C29 C28 H28 114.9 4_575 . ?
C29 C28 H28 114.9 . . ?
N2 C29 C28 124.17(16) . . ?
N2 C29 C30 119.60(15) . . ?
C28 C29 C30 116.19(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 120.86(16) . . ?
C36 C31 N2 120.14(15) . . ?
C32 C31 N2 118.83(16) . . ?
C33 C32 C31 118.25(18) . . ?
C33 C32 C37 119.65(17) . . ?
C31 C32 C37 122.08(16) . . ?
C34 C33 C32 121.34(18) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 120.06(18) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 121.10(19) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 118.37(17) . . ?
C35 C36 C40 119.17(17) . . ?
C31 C36 C40 122.43(15) . . ?
C32 C37 C38 111.25(18) . . ?
C32 C37 C39 112.15(17) . . ?
C38 C37 C39 109.61(17) . . ?
C32 C37 H37 107.9 . . ?
C38 C37 H37 107.9 . . ?
C39 C37 H37 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C41 111.62(17) . . ?
C36 C40 C42 111.81(18) . . ?
C41 C40 C42 109.67(17) . . ?
C36 C40 H40 107.9 . . ?
C41 C40 H40 107.9 . . ?
C42 C40 H40 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 120.2(8) . . ?
C44 C43 H43 119.9 . . ?
C48 C43 H43 119.9 . . ?
C43 C44 C45 126.4(12) . . ?
C43 C44 H44 116.8 . . ?
C45 C44 H44 116.8 . . ?
C44 C45 C46 115.8(10) . . ?
C44 C45 H45 122.1 . . ?
C46 C45 H45 122.1 . . ?
C45 C46 C47 119.5(7) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C48 121.1(7) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C43 C48 C47 115.9(7) . . ?
C43 C48 H48 122.1 . . ?
C47 C48 H48 122.1 . . ?
C50 C49 C49 119.09(16) . 4_575 ?
C50 C49 H49 120.5 . . ?
C49 C49 H49 120.5 4_575 . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C51 C51 C50 120.78(16) 4_575 . ?
C51 C51 H51 119.6 4_575 . ?
C50 C51 H51 119.6 . . ?
C44A C43A C48A 124.6(17) . . ?
C44A C43A H43A 117.7 . . ?
C48A C43A H43A 117.7 . . ?
C43A C44A C45A 114.3(12) . . ?
C43A C44A H44A 122.8 . . ?
C45A C44A H44A 122.8 . . ?
C46A C45A C44A 123.7(7) . . ?
C46A C45A H45A 118.2 . . ?
C44A C45A H45A 118.2 . . ?
C47A C46A C45A 118.8(5) . . ?
C47A C46A H46A 120.6 . . ?
C45A C46A H46A 120.6 . . ?
C46A C47A C48A 120.2(10) . . ?
C46A C47A H47A 119.9 . . ?
C48A C47A H47A 119.9 . . ?
C43A C48A C47A 117.9(16) . . ?
C43A C48A H48A 121.0 . . ?
C47A C48A H48A 121.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg2 O1 C1 O2 180.000(0) . . . . ?
Mg2 O1 C1 C2 0.000(0) . . . . ?
O1 C1 O2 Mg1 0.000(1) . . . . ?
C2 C1 O2 Mg1 180.000(1) . . . . ?
O2 C1 C2 O3 180.000(0) . . . . ?
O1 C1 C2 O3 0.000(0) . . . . ?
O2 C1 C2 C3 0.000(1) . . . . ?
O1 C1 C2 C3 180.000(0) . . . . ?
C3 C2 O3 Mg2 180.000(0) . . . . ?
C1 C2 O3 Mg2 0.000(0) . . . . ?
O3 C2 C3 C4 180.000(0) . . . . ?
C1 C2 C3 C4 0.000(1) . . . . ?
O3 C2 C3 Mo1 0.000(0) . . . . ?
C1 C2 C3 Mo1 180.000(0) . . . . ?
C12 O9 C9 C10 -4.6(5) . . . . ?
Mg1 O9 C9 C10 149.8(3) . . . . ?
O9 C9 C10 C11 24.2(5) . . . . ?
C9 C10 C11 C12 -34.3(5) . . . . ?
C9 O9 C12 C11 -17.3(5) . . . . ?
Mg1 O9 C12 C11 -173.6(3) . . . . ?
C10 C11 C12 O9 33.3(5) . . . . ?
C16 N1 C14 C13 171.50(17) . . . . ?
Mg1 N1 C14 C13 -12.5(2) . . . . ?
C16 N1 C14 C15 -8.6(2) . . . . ?
Mg1 N1 C14 C15 167.40(12) . . . . ?
C14 C13 C14 N1 -4.8(4) 4_575 . . . ?
C14 C13 C14 C15 175.34(19) 4_575 . . . ?
C14 N1 C16 C17 104.22(18) . . . . ?
Mg1 N1 C16 C17 -71.59(18) . . . . ?
C14 N1 C16 C21 -78.5(2) . . . . ?
Mg1 N1 C16 C21 105.70(16) . . . . ?
C21 C16 C17 C18 0.6(3) . . . . ?
N1 C16 C17 C18 177.91(16) . . . . ?
C21 C16 C17 C22 179.48(16) . . . . ?
N1 C16 C17 C22 -3.3(3) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C22 C17 C18 C19 -179.42(18) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C16 -0.1(3) . . . . ?
C19 C20 C21 C25 -178.37(18) . . . . ?
C17 C16 C21 C20 -0.3(3) . . . . ?
N1 C16 C21 C20 -177.62(16) . . . . ?
C17 C16 C21 C25 177.89(16) . . . . ?
N1 C16 C21 C25 0.6(3) . . . . ?
C18 C17 C22 C23 -54.9(2) . . . . ?
C16 C17 C22 C23 126.28(19) . . . . ?
C18 C17 C22 C24 69.4(2) . . . . ?
C16 C17 C22 C24 -109.4(2) . . . . ?
C20 C21 C25 C27 74.3(2) . . . . ?
C16 C21 C25 C27 -103.9(2) . . . . ?
C20 C21 C25 C26 -49.1(3) . . . . ?
C16 C21 C25 C26 132.7(2) . . . . ?
C31 N2 C29 C28 173.54(17) . . . . ?
Mg2 N2 C29 C28 -3.6(2) . . . . ?
C31 N2 C29 C30 -4.3(2) . . . . ?
Mg2 N2 C29 C30 178.56(12) . . . . ?
C29 C28 C29 N2 -8.8(4) 4_575 . . . ?
C29 C28 C29 C30 169.10(19) 4_575 . . . ?
C29 N2 C31 C36 93.8(2) . . . . ?
Mg2 N2 C31 C36 -89.01(17) . . . . ?
C29 N2 C31 C32 -90.93(19) . . . . ?
Mg2 N2 C31 C32 86.31(17) . . . . ?
C36 C31 C32 C33 0.3(3) . . . . ?
N2 C31 C32 C33 -174.96(15) . . . . ?
C36 C31 C32 C37 179.08(17) . . . . ?
N2 C31 C32 C37 3.8(2) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C37 C32 C33 C34 -178.39(18) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C34 C35 C36 C31 0.4(3) . . . . ?
C34 C35 C36 C40 178.86(18) . . . . ?
C32 C31 C36 C35 -0.7(3) . . . . ?
N2 C31 C36 C35 174.50(15) . . . . ?
C32 C31 C36 C40 -179.09(17) . . . . ?
N2 C31 C36 C40 -3.9(3) . . . . ?
C33 C32 C37 C38 63.9(2) . . . . ?
C31 C32 C37 C38 -114.9(2) . . . . ?
C33 C32 C37 C39 -59.3(2) . . . . ?
C31 C32 C37 C39 121.9(2) . . . . ?
C35 C36 C40 C41 -63.3(2) . . . . ?
C31 C36 C40 C41 115.03(19) . . . . ?
C35 C36 C40 C42 59.9(2) . . . . ?
C31 C36 C40 C42 -121.70(19) . . . . ?
C48 C43 C44 C45 11.1(17) . . . . ?
C43 C44 C45 C46 -8.0(19) . . . . ?
C44 C45 C46 C47 5.6(18) . . . . ?
C45 C46 C47 C48 -6.8(17) . . . . ?
C44 C43 C48 C47 -10.9(12) . . . . ?
C46 C47 C48 C43 9.2(13) . . . . ?
C49 C49 C50 C51 -0.6(3) 4_575 . . . ?
C49 C50 C51 C51 0.6(3) . . . 4_575 ?
C48A C43A C44A C45A 0(3) . . . . ?
C43A C44A C45A C46A -5.3(17) . . . . ?
C44A C45A C46A C47A 4.4(13) . . . . ?
C45A C46A C47A C48A 1.6(17) . . . . ?
C44A C43A C48A C47A 5(3) . . . . ?
C46A C47A C48A C43A -6(3) . . . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.045



# start Validation Reply Form
_vrf_PLAT910_Cj1564              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 22 Note
RESPONSE: This arises due to hardware constrainsts of the diffractometer
used for the difrraction experiment.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Cj1567
_database_code_depnum_ccdc_archive 'CCDC 2250280'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C130 H170 Mg4 N8 O8'
_chemical_formula_weight         2069.97

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'
O O 0.0492 0.0322 '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                   12.5268(3)
_cell_length_b                   15.3082(4)
_cell_length_c                   17.5288(4)
_cell_angle_alpha                83.714(2)
_cell_angle_beta                 89.854(2)
_cell_angle_gamma                65.992(3)
_cell_volume                     3048.85(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9572
_cell_measurement_theta_min      3.8300
_cell_measurement_theta_max      75.7350

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             1118
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.723
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43967
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.830
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11073
_reflns_number_gt                8645
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0951P)²+2.5134P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11073
_refine_ls_number_parameters     696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.2118
_refine_ls_wR_factor_gt          0.1998
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.69427(9) 0.75419(8) 0.81647(6) 0.0338(3) Uani 1 1 d . . . . .
O1 O 0.6649(2) 0.74157(15) 0.70234(13) 0.0378(5) Uani 1 1 d . . . . .
N1 N 0.8526(2) 0.7218(2) 0.86784(15) 0.0352(6) Uani 1 1 d . . . . .
C1 C 0.6081(3) 0.8287(2) 0.67676(18) 0.0325(7) Uani 1 1 d . . . . .
Mg2 Mg 0.60687(8) 0.83810(7) 0.44846(6) 0.0277(2) Uani 1 1 d . . . . .
O2 O 0.6069(2) 0.90097(16) 0.79093(12) 0.0382(5) Uani 1 1 d . . . . .
N2 N 0.6434(2) 0.67990(19) 0.89988(15) 0.0355(6) Uani 1 1 d . . . . .
C2 C 0.5794(3) 0.9079(2) 0.72083(18) 0.0314(7) Uani 1 1 d . . . . .
O3 O 0.46949(19) 1.06604(15) 0.63946(12) 0.0330(5) Uani 1 1 d . . . . .
N3 N 0.7827(2) 0.79311(18) 0.44526(16) 0.0313(6) Uani 1 1 d . . . . .
C3 C 0.5202(2) 0.9770(2) 0.65386(18) 0.0289(6) Uani 1 1 d . . . . .
O4 O 0.53192(19) 0.89219(15) 0.53917(12) 0.0346(5) Uani 1 1 d . . . . .
N4 N 0.6077(2) 0.70507(17) 0.45317(15) 0.0295(5) Uani 1 1 d . . . . .
C4 C 0.5503(3) 0.8955(2) 0.60829(18) 0.0294(6) Uani 1 1 d . . . . .
C5 C 0.9930(3) 0.6699(3) 0.9804(2) 0.0508(10) Uani 1 1 d . . . . .
H5A H 1.053225 0.656631 0.942222 0.076 Uiso 1 1 calc R U . . .
H5B H 1.014988 0.614446 1.020006 0.076 Uiso 1 1 calc R U . . .
H5C H 0.985701 0.726979 1.004088 0.076 Uiso 1 1 calc R U . . .
C6 C 0.8765(3) 0.6878(2) 0.94116(19) 0.0378(8) Uani 1 1 d . . . . .
C7 C 0.7990(3) 0.6641(3) 0.98901(19) 0.0392(8) Uani 1 1 d . . . . .
H7 H 0.820360 0.652124 1.042333 0.047 Uiso 1 1 calc R U . . .
C8 C 0.6953(3) 0.6556(2) 0.96980(19) 0.0365(7) Uani 1 1 d . . . . .
C9 C 0.6435(3) 0.6128(3) 1.0339(2) 0.0513(10) Uani 1 1 d . . . . .
H9A H 0.560165 0.654067 1.036327 0.077 Uiso 1 1 calc R U . . .
H9B H 0.684024 0.608323 1.082890 0.077 Uiso 1 1 calc R U . . .
H9C H 0.652960 0.548380 1.023951 0.077 Uiso 1 1 calc R U . . .
C10 C 0.9419(3) 0.7358(3) 0.82239(19) 0.0386(8) Uani 1 1 d . . . . .
C11 C 1.0007(3) 0.6678(3) 0.7733(2) 0.0461(9) Uani 1 1 d . . . . .
C12 C 1.0887(3) 0.6805(3) 0.7300(2) 0.0563(11) Uani 1 1 d . . . . .
H12 H 1.130773 0.634758 0.696527 0.068 Uiso 1 1 calc R U . . .
C13 C 1.1145(3) 0.7589(4) 0.7358(3) 0.0649(13) Uani 1 1 d . . . . .
H13 H 1.175803 0.765666 0.707193 0.078 Uiso 1 1 calc R U . . .
C14 C 1.0527(3) 0.8276(3) 0.7824(2) 0.0540(11) Uani 1 1 d . . . . .
H14 H 1.070077 0.882219 0.784179 0.065 Uiso 1 1 calc R U . . .
C15 C 0.9648(3) 0.8180(3) 0.8270(2) 0.0443(9) Uani 1 1 d . . . . .
C16 C 0.9742(3) 0.5807(3) 0.7676(2) 0.0498(9) Uani 1 1 d . . . . .
H16 H 0.890571 0.599363 0.780476 0.060 Uiso 1 1 calc R U . . .
C17 C 1.0480(5) 0.4984(3) 0.8287(3) 0.0750(14) Uani 1 1 d . . . . .
H17A H 1.131235 0.480471 0.819993 0.112 Uiso 1 1 calc R U . . .
H17B H 1.029349 0.442670 0.825292 0.112 Uiso 1 1 calc R U . . .
H17C H 1.030685 0.519557 0.879804 0.112 Uiso 1 1 calc R U . . .
C18 C 0.9867(5) 0.5468(4) 0.6887(3) 0.0699(12) Uani 1 1 d . . . . .
H18A H 0.941772 0.601273 0.650351 0.105 Uiso 1 1 calc R U . . .
H18B H 0.956912 0.496729 0.688349 0.105 Uiso 1 1 calc R U . . .
H18C H 1.069338 0.520574 0.676318 0.105 Uiso 1 1 calc R U . . .
C19 C 0.8970(3) 0.8975(3) 0.8750(2) 0.0503(9) Uani 1 1 d . . . . .
H19 H 0.846149 0.874547 0.908068 0.060 Uiso 1 1 calc R U . . .
C20 C 0.8168(4) 0.9887(3) 0.8253(3) 0.0630(12) Uani 1 1 d . . . . .
H20A H 0.863870 1.012492 0.791291 0.095 Uiso 1 1 calc R U . . .
H20B H 0.772960 1.037919 0.858309 0.095 Uiso 1 1 calc R U . . .
H20C H 0.762091 0.974554 0.794390 0.095 Uiso 1 1 calc R U . . .
C21 C 0.9761(5) 0.9206(4) 0.9287(3) 0.0749(14) Uani 1 1 d . . . . .
H21A H 1.029514 0.861187 0.959123 0.112 Uiso 1 1 calc R U . . .
H21B H 0.927766 0.965897 0.963191 0.112 Uiso 1 1 calc R U . . .
H21C H 1.021506 0.949634 0.898077 0.112 Uiso 1 1 calc R U . . .
C22 C 0.5480(3) 0.6522(2) 0.88603(19) 0.0368(7) Uani 1 1 d . . . . .
C23 C 0.4332(3) 0.7177(3) 0.8895(2) 0.0425(8) Uani 1 1 d . . . . .
C24 C 0.3430(3) 0.6899(3) 0.8736(2) 0.0482(9) Uani 1 1 d . . . . .
H24 H 0.263901 0.734101 0.876079 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3679(3) 0.5990(3) 0.8543(2) 0.0489(9) Uani 1 1 d . . . . .
H25 H 0.306139 0.580979 0.842878 0.059 Uiso 1 1 calc R U . . .
C26 C 0.4827(3) 0.5343(3) 0.8517(2) 0.0470(9) Uani 1 1 d . . . . .
H26 H 0.498829 0.471363 0.839220 0.056 Uiso 1 1 calc R U . . .
C27 C 0.5753(3) 0.5588(3) 0.8667(2) 0.0425(8) Uani 1 1 d . . . . .
C28 C 0.4016(3) 0.8192(3) 0.9094(3) 0.0544(10) Uani 1 1 d . . . . .
H28 H 0.476372 0.825745 0.919326 0.065 Uiso 1 1 calc R U . . .
C29 C 0.3348(4) 0.8948(3) 0.8424(3) 0.0724(14) Uani 1 1 d . . . . .
H29A H 0.380077 0.881338 0.796150 0.109 Uiso 1 1 calc R U . . .
H29B H 0.322663 0.958920 0.854994 0.109 Uiso 1 1 calc R U . . .
H29C H 0.258805 0.892723 0.833061 0.109 Uiso 1 1 calc R U . . .
C30 C 0.3326(4) 0.8384(4) 0.9825(3) 0.0767(14) Uani 1 1 d . . . . .
H30A H 0.259842 0.830095 0.975323 0.115 Uiso 1 1 calc R U . . .
H30B H 0.314005 0.904476 0.993080 0.115 Uiso 1 1 calc R U . . .
H30C H 0.379649 0.793058 1.025793 0.115 Uiso 1 1 calc R U . . .
C31 C 0.6997(3) 0.4873(3) 0.8591(2) 0.0512(9) Uani 1 1 d . . . . .
H31 H 0.752555 0.511439 0.883868 0.061 Uiso 1 1 calc R U . . .
C32 C 0.7256(4) 0.3864(3) 0.8995(3) 0.0724(14) Uani 1 1 d . . . . .
H32A H 0.703290 0.390815 0.953026 0.109 Uiso 1 1 calc R U . . .
H32B H 0.809328 0.345710 0.898096 0.109 Uiso 1 1 calc R U . . .
H32C H 0.680686 0.358024 0.873210 0.109 Uiso 1 1 calc R U . . .
C33 C 0.7293(4) 0.4822(3) 0.7749(3) 0.0646(12) Uani 1 1 d . . . . .
H33A H 0.682718 0.454376 0.749749 0.097 Uiso 1 1 calc R U . . .
H33B H 0.812665 0.441674 0.771398 0.097 Uiso 1 1 calc R U . . .
H33C H 0.711501 0.547122 0.749516 0.097 Uiso 1 1 calc R U . . .
C34 C 0.9843(3) 0.6699(3) 0.4726(2) 0.0441(8) Uani 1 1 d . . . . .
H34A H 1.017115 0.648166 0.423766 0.066 Uiso 1 1 calc R U . . .
H34B H 1.018513 0.616796 0.514027 0.066 Uiso 1 1 calc R U . . .
H34C H 1.002318 0.724014 0.483308 0.066 Uiso 1 1 calc R U . . .
C35 C 0.8531(3) 0.7016(2) 0.46735(19) 0.0352(7) Uani 1 1 d . . . . .
C36 C 0.8147(3) 0.6277(2) 0.4860(2) 0.0379(7) Uani 1 1 d . . . . .
H36 H 0.873412 0.568506 0.508903 0.046 Uiso 1 1 calc R U . . .
C37 C 0.7032(3) 0.6274(2) 0.47630(19) 0.0347(7) Uani 1 1 d . . . . .
C38 C 0.6993(3) 0.5295(2) 0.4939(2) 0.0454(9) Uani 1 1 d . . . . .
H38A H 0.705989 0.511468 0.549688 0.068 Uiso 1 1 calc R U . . .
H38B H 0.764453 0.481392 0.469993 0.068 Uiso 1 1 calc R U . . .
H38C H 0.625110 0.532255 0.473536 0.068 Uiso 1 1 calc R U . . .
C39 C 0.8338(3) 0.8591(2) 0.41664(19) 0.0334(7) Uani 1 1 d . . . . .
C40 C 0.8757(3) 0.8558(2) 0.3426(2) 0.0380(7) Uani 1 1 d . . . . .
C41 C 0.9228(3) 0.9215(3) 0.3154(2) 0.0469(9) Uani 1 1 d . . . . .
H41 H 0.951425 0.920369 0.265059 0.056 Uiso 1 1 calc R U . . .
C42 C 0.9280(3) 0.9875(3) 0.3609(2) 0.0489(9) Uani 1 1 d . . . . .
H42 H 0.962014 1.030567 0.342252 0.059 Uiso 1 1 calc R U . . .
C43 C 0.8843(3) 0.9918(3) 0.4330(2) 0.0427(8) Uani 1 1 d . . . . .
H43 H 0.887090 1.038747 0.463209 0.051 Uiso 1 1 calc R U . . .
C44 C 0.8359(3) 0.9284(2) 0.4626(2) 0.0363(7) Uani 1 1 d . . . . .
C45 C 0.8697(3) 0.7846(3) 0.2897(2) 0.0436(8) Uani 1 1 d . . . . .
H45 H 0.858999 0.731545 0.322789 0.052 Uiso 1 1 calc R U . . .
C46 C 0.9822(4) 0.7389(4) 0.2477(3) 0.0702(13) Uani 1 1 d . . . . .
H46A H 0.977052 0.689477 0.218620 0.105 Uiso 1 1 calc R U . . .
H46B H 1.048644 0.709302 0.285158 0.105 Uiso 1 1 calc R U . . .
H46C H 0.993105 0.788484 0.212365 0.105 Uiso 1 1 calc R U . . .
C47 C 0.7651(4) 0.8311(3) 0.2332(2) 0.0540(10) Uani 1 1 d . . . . .
H47A H 0.693737 0.859870 0.261329 0.081 Uiso 1 1 calc R U . . .
H47B H 0.758984 0.782138 0.203976 0.081 Uiso 1 1 calc R U . . .
H47C H 0.774832 0.881225 0.197869 0.081 Uiso 1 1 calc R U . . .
C48 C 0.7896(3) 0.9335(3) 0.5433(2) 0.0429(8) Uani 1 1 d . . . . .
H48 H 0.717327 0.920922 0.541136 0.052 Uiso 1 1 calc R U . . .
C49 C 0.7545(3) 1.0305(3) 0.5726(2) 0.0490(9) Uani 1 1 d . . . . .
H49A H 0.824392 1.042839 0.580423 0.074 Uiso 1 1 calc R U . . .
H49B H 0.716358 1.030368 0.621481 0.074 Uiso 1 1 calc R U . . .
H49C H 0.700213 1.081111 0.534942 0.074 Uiso 1 1 calc R U . . .
C50 C 0.8755(5) 0.8547(3) 0.6009(2) 0.0638(12) Uani 1 1 d . . . . .
H50A H 0.951457 0.859025 0.599599 0.096 Uiso 1 1 calc R U . . .
H50B H 0.884697 0.791580 0.587567 0.096 Uiso 1 1 calc R U . . .
H50C H 0.845785 0.862792 0.652570 0.096 Uiso 1 1 calc R U . . .
C51 C 0.4972(3) 0.6999(2) 0.43741(19) 0.0321(7) Uani 1 1 d . . . . .
C52 C 0.4252(3) 0.6932(2) 0.4972(2) 0.0355(7) Uani 1 1 d . . . . .
C53 C 0.3149(3) 0.6977(3) 0.4772(2) 0.0434(8) Uani 1 1 d . . . . .
H53 H 0.264577 0.693200 0.516565 0.052 Uiso 1 1 calc R U . . .
C54 C 0.2778(3) 0.7088(3) 0.4013(2) 0.0490(9) Uani 1 1 d . . . . .
H54 H 0.202445 0.711683 0.389114 0.059 Uiso 1 1 calc R U . . .
C55 C 0.3489(3) 0.7155(3) 0.3435(2) 0.0463(9) Uani 1 1 d . . . . .
H55 H 0.322244 0.723319 0.291436 0.056 Uiso 1 1 calc R U . . .
C56 C 0.4605(3) 0.7110(2) 0.3603(2) 0.0372(7) Uani 1 1 d . . . . .
C57 C 0.4598(3) 0.6832(3) 0.5818(2) 0.0413(8) Uani 1 1 d . . . . .
H57 H 0.541083 0.679865 0.585744 0.050 Uiso 1 1 calc R U . . .
C58 C 0.3791(3) 0.7697(3) 0.6196(2) 0.0519(10) Uani 1 1 d . . . . .
H58A H 0.385296 0.828017 0.595014 0.078 Uiso 1 1 calc R U . . .
H58B H 0.401794 0.760301 0.674315 0.078 Uiso 1 1 calc R U . . .
H58C H 0.298245 0.776463 0.613698 0.078 Uiso 1 1 calc R U . . .
C59 C 0.4593(4) 0.5903(3) 0.6258(2) 0.0559(10) Uani 1 1 d . . . . .
H59A H 0.380138 0.592525 0.623153 0.084 Uiso 1 1 calc R U . . .
H59B H 0.484346 0.585180 0.679675 0.084 Uiso 1 1 calc R U . . .
H59C H 0.513209 0.534332 0.602593 0.084 Uiso 1 1 calc R U . . .
C60 C 0.5401(3) 0.7160(3) 0.2960(2) 0.0434(8) Uani 1 1 d . . . . .
H60 H 0.585593 0.751368 0.313467 0.052 Uiso 1 1 calc R U . . .
C61 C 0.6293(4) 0.6153(3) 0.2837(2) 0.0591(11) Uani 1 1 d . . . . .
H61A H 0.674929 0.583417 0.331730 0.089 Uiso 1 1 calc R U . . .
H61B H 0.681811 0.620565 0.243659 0.089 Uiso 1 1 calc R U . . .
H61C H 0.588120 0.577353 0.267724 0.089 Uiso 1 1 calc R U . . .
C62 C 0.4768(4) 0.7708(3) 0.2207(2) 0.0618(11) Uani 1 1 d . . . . .
H62A H 0.433426 0.736952 0.200356 0.093 Uiso 1 1 calc R U . . .
H62B H 0.533811 0.774970 0.183785 0.093 Uiso 1 1 calc R U . . .
H62C H 0.422103 0.835765 0.229397 0.093 Uiso 1 1 calc R U . . .
C63 C 0.4218(4) 1.0843(3) 0.9607(2) 0.0572(10) Uani 1 1 d . . . . .
H63 H 0.367602 1.142790 0.933517 0.069 Uiso 1 1 calc R U . . .
C64 C 0.5138(4) 1.0240(3) 0.9240(2) 0.0576(11) Uani 1 1 d . . . . .
H64 H 0.523618 1.040332 0.871431 0.069 Uiso 1 1 calc R U . . .
C65 C 0.5928(4) 0.9388(3) 0.9634(2) 0.0536(10) Uani 1 1 d . . . . .
H65 H 0.657022 0.896536 0.937939 0.064 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 N2 2.014(3) . ?
Mg1 N1 2.026(3) . ?
Mg1 O2 2.056(3) . ?
Mg1 O1 2.079(2) . ?
O1 C1 1.259(4) . ?
N1 C6 1.319(4) . ?
N1 C10 1.443(4) . ?
C1 C2 1.430(5) . ?
C1 C4 1.464(4) . ?
Mg2 O4 1.935(2) . ?
Mg2 O3 1.953(2) 2_676 ?
Mg2 N4 2.025(2) . ?
Mg2 N3 2.025(3) . ?
O2 C2 1.259(4) . ?
N2 C8 1.331(4) . ?
N2 C22 1.450(4) . ?
C2 C3 1.463(4) . ?
O3 C3 1.244(4) . ?
N3 C35 1.330(4) . ?
N3 C39 1.448(4) . ?
C3 C4 1.473(4) . ?
O4 C4 1.244(4) . ?
N4 C37 1.322(4) . ?
N4 C51 1.448(4) . ?
C5 C6 1.521(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.411(5) . ?
C7 C8 1.403(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.514(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.391(5) . ?
C10 C15 1.410(5) . ?
C11 C12 1.401(5) . ?
C11 C16 1.514(6) . ?
C12 C13 1.377(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(5) . ?
C14 H14 0.9500 . ?
C15 C19 1.513(6) . ?
C16 C18 1.515(6) . ?
C16 C17 1.533(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.521(6) . ?
C19 C21 1.536(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.384(5) . ?
C22 C27 1.409(5) . ?
C23 C24 1.398(5) . ?
C23 C28 1.520(5) . ?
C24 C25 1.377(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(5) . ?
C26 H26 0.9500 . ?
C27 C31 1.512(5) . ?
C28 C29 1.530(6) . ?
C28 C30 1.531(7) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.522(6) . ?
C31 C32 1.532(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.512(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.406(4) . ?
C36 C37 1.410(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.518(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.396(5) . ?
C39 C44 1.409(5) . ?
C40 C41 1.401(5) . ?
C40 C45 1.531(5) . ?
C41 C42 1.376(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.374(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(4) . ?
C43 H43 0.9500 . ?
C44 C48 1.525(5) . ?
C45 C47 1.516(5) . ?
C45 C46 1.523(6) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.517(5) . ?
C48 C50 1.522(5) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.398(5) . ?
C51 C52 1.403(5) . ?
C52 C53 1.399(5) . ?
C52 C57 1.519(5) . ?
C53 C54 1.379(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.371(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.402(5) . ?
C55 H55 0.9500 . ?
C56 C60 1.519(5) . ?
C57 C58 1.520(5) . ?
C57 C59 1.544(5) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C62 1.515(5) . ?
C60 C61 1.530(6) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.361(6) . ?
C63 C65 1.371(6) 2_677 ?
C63 H63 0.9500 . ?
C64 C65 1.383(6) . ?
C64 H64 0.9500 . ?
C65 H65 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
N2 Mg1 N1 95.05(11) . . ?
N2 Mg1 O2 121.70(12) . . ?
N1 Mg1 O2 109.82(11) . . ?
N2 Mg1 O1 118.99(11) . . ?
N1 Mg1 O1 125.40(12) . . ?
O2 Mg1 O1 88.16(9) . . ?
C1 O1 Mg1 100.5(2) . . ?
C6 N1 C10 119.3(3) . . ?
C6 N1 Mg1 121.9(2) . . ?
C10 N1 Mg1 118.7(2) . . ?
O1 C1 C2 125.0(3) . . ?
O1 C1 C4 144.8(3) . . ?
C2 C1 C4 90.2(2) . . ?
O4 Mg2 O3 107.00(10) . 2_676 ?
O4 Mg2 N4 106.77(10) . . ?
O3 Mg2 N4 119.88(11) 2_676 . ?
O4 Mg2 N3 117.97(11) . . ?
O3 Mg2 N3 109.95(10) 2_676 . ?
N4 Mg2 N3 95.60(11) . . ?
C2 O2 Mg1 101.1(2) . . ?
C8 N2 C22 117.8(3) . . ?
C8 N2 Mg1 121.1(2) . . ?
C22 N2 Mg1 121.1(2) . . ?
O2 C2 C1 125.2(3) . . ?
O2 C2 C3 143.3(3) . . ?
C1 C2 C3 91.5(2) . . ?
C3 O3 Mg2 138.5(2) . 2_676 ?
C35 N3 C39 118.8(2) . . ?
C35 N3 Mg2 120.45(19) . . ?
C39 N3 Mg2 120.71(19) . . ?
O3 C3 C2 136.6(3) . . ?
O3 C3 C4 134.8(3) . . ?
C2 C3 C4 88.5(2) . . ?
C4 O4 Mg2 143.2(2) . . ?
C37 N4 C51 122.0(2) . . ?
C37 N4 Mg2 120.8(2) . . ?
C51 N4 Mg2 117.02(19) . . ?
O4 C4 C1 138.4(3) . . ?
O4 C4 C3 131.8(3) . . ?
C1 C4 C3 89.7(2) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 123.8(3) . . ?
N1 C6 C5 121.4(3) . . ?
C7 C6 C5 114.7(3) . . ?
C8 C7 C6 129.8(3) . . ?
C8 C7 H7 115.1 . . ?
C6 C7 H7 115.1 . . ?
N2 C8 C7 124.4(3) . . ?
N2 C8 C9 119.5(3) . . ?
C7 C8 C9 116.1(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 122.0(3) . . ?
C11 C10 N1 118.1(3) . . ?
C15 C10 N1 119.9(3) . . ?
C10 C11 C12 118.1(4) . . ?
C10 C11 C16 121.7(3) . . ?
C12 C11 C16 120.1(4) . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 117.6(4) . . ?
C14 C15 C19 118.5(3) . . ?
C10 C15 C19 123.9(3) . . ?
C11 C16 C18 115.1(3) . . ?
C11 C16 C17 109.9(3) . . ?
C18 C16 C17 111.0(4) . . ?
C11 C16 H16 106.8 . . ?
C18 C16 H16 106.8 . . ?
C17 C16 H16 106.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 C20 111.8(3) . . ?
C15 C19 C21 113.0(4) . . ?
C20 C19 C21 109.9(4) . . ?
C15 C19 H19 107.3 . . ?
C20 C19 H19 107.3 . . ?
C21 C19 H19 107.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 121.4(3) . . ?
C23 C22 N2 120.2(3) . . ?
C27 C22 N2 118.4(3) . . ?
C22 C23 C24 119.0(3) . . ?
C22 C23 C28 122.4(3) . . ?
C24 C23 C28 118.7(3) . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 121.6(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C22 117.6(3) . . ?
C26 C27 C31 119.9(3) . . ?
C22 C27 C31 122.5(3) . . ?
C23 C28 C29 111.4(4) . . ?
C23 C28 C30 112.3(4) . . ?
C29 C28 C30 110.6(4) . . ?
C23 C28 H28 107.4 . . ?
C29 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C33 110.8(3) . . ?
C27 C31 C32 113.3(4) . . ?
C33 C31 C32 110.2(4) . . ?
C27 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 124.4(3) . . ?
N3 C35 C34 120.6(3) . . ?
C36 C35 C34 115.0(3) . . ?
C35 C36 C37 130.4(3) . . ?
C35 C36 H36 114.8 . . ?
C37 C36 H36 114.8 . . ?
N4 C37 C36 124.0(3) . . ?
N4 C37 C38 121.1(3) . . ?
C36 C37 C38 114.9(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 121.0(3) . . ?
C40 C39 N3 119.5(3) . . ?
C44 C39 N3 119.4(3) . . ?
C39 C40 C41 118.7(3) . . ?
C39 C40 C45 122.5(3) . . ?
C41 C40 C45 118.8(3) . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 121.2(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C39 118.0(3) . . ?
C43 C44 C48 120.3(3) . . ?
C39 C44 C48 121.7(3) . . ?
C47 C45 C46 110.8(4) . . ?
C47 C45 C40 111.5(3) . . ?
C46 C45 C40 112.5(3) . . ?
C47 C45 H45 107.3 . . ?
C46 C45 H45 107.3 . . ?
C40 C45 H45 107.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C50 109.8(3) . . ?
C49 C48 C44 114.6(3) . . ?
C50 C48 C44 111.6(3) . . ?
C49 C48 H48 106.8 . . ?
C50 C48 H48 106.8 . . ?
C44 C48 H48 106.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 121.6(3) . . ?
C56 C51 N4 117.2(3) . . ?
C52 C51 N4 120.9(3) . . ?
C53 C52 C51 117.6(3) . . ?
C53 C52 C57 118.7(3) . . ?
C51 C52 C57 123.6(3) . . ?
C54 C53 C52 121.3(3) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 120.7(3) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 118.4(3) . . ?
C51 C56 C60 121.1(3) . . ?
C55 C56 C60 120.4(3) . . ?
C52 C57 C58 111.3(3) . . ?
C52 C57 C59 111.6(3) . . ?
C58 C57 C59 109.3(3) . . ?
C52 C57 H57 108.2 . . ?
C58 C57 H57 108.2 . . ?
C59 C57 H57 108.2 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C60 C56 114.7(3) . . ?
C62 C60 C61 110.6(3) . . ?
C56 C60 C61 111.0(3) . . ?
C62 C60 H60 106.7 . . ?
C56 C60 H60 106.7 . . ?
C61 C60 H60 106.7 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C65 120.3(4) . 2_677 ?
C64 C63 H63 119.9 . . ?
C65 C63 H63 119.9 2_677 . ?
C63 C64 C65 120.0(4) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C65 C64 119.7(4) 2_677 . ?
C63 C65 H65 120.1 2_677 . ?
C64 C65 H65 120.1 . . ?

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_Cj1563
_database_code_depnum_ccdc_archive 'CCDC 2250281'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H108 Mg2 Mo N6 O9'
_chemical_formula_weight         1538.36

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'
Mo Mo -1.6832 0.6857 '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                   12.471(3)
_cell_length_b                   23.565(5)
_cell_length_c                   29.107(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.73(3)
_cell_angle_gamma                90
_cell_volume                     8550(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16565
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      25.99

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             3264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.225
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9861
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_process_details   XDS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7109
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            102482
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.932
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.248
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16565
_reflns_number_gt                15008
_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       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_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)+(0.0643P)²+4.3989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16565
_refine_ls_number_parameters     979
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_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
Mo1 Mo 0.89970(2) 0.27389(2) 0.61952(2) 0.02935(6) Uani 1 1 d . . . . .
Mg1 Mg 0.47130(4) 0.27708(2) 0.67562(2) 0.02473(12) Uani 1 1 d . . . . .
O1 O 0.53872(9) 0.27616(5) 0.73868(4) 0.0276(2) Uani 1 1 d . . . . .
N1 N 0.37575(10) 0.33848(6) 0.64960(5) 0.0246(3) Uani 1 1 d . . . . .
C1 C 0.63956(13) 0.27543(6) 0.73826(6) 0.0243(3) Uani 1 1 d . . . . .
Mg2 Mg 0.73642(4) 0.27712(2) 0.83814(2) 0.02471(12) Uani 1 1 d . . . . .
O2 O 0.70154(9) 0.27526(5) 0.77282(4) 0.0269(2) Uani 1 1 d . . . . .
N2 N 0.38011(11) 0.21100(6) 0.65519(5) 0.0253(3) Uani 1 1 d . . . . .
C2 C 0.68977(13) 0.27541(6) 0.69035(6) 0.0251(3) Uani 1 1 d . . . . .
O3 O 0.62196(9) 0.27774(5) 0.65705(4) 0.0279(3) Uani 1 1 d . . . . .
N3 N 0.82934(11) 0.34561(6) 0.85231(5) 0.0283(3) Uani 1 1 d . . . . .
C3 C 0.79990(14) 0.27288(7) 0.68559(6) 0.0295(4) Uani 1 1 d . . . . .
O4 O 0.93292(11) 0.26706(9) 0.75017(5) 0.0583(5) Uani 1 1 d . . . . .
N4 N 0.85210(12) 0.22141(6) 0.85815(5) 0.0271(3) Uani 1 1 d . . . . .
C4 C 0.86494(15) 0.27015(9) 0.72228(6) 0.0371(4) Uani 1 1 d . . . . .
O5 O 0.90251(13) 0.40919(7) 0.62047(6) 0.0564(4) Uani 1 1 d . . . . .
N5 N 0.59144(12) 0.26991(6) 0.87094(5) 0.0305(3) Uani 1 1 d . . . . .
C5 C 0.89800(14) 0.36069(10) 0.62008(6) 0.0400(4) Uani 1 1 d . . . . .
O6 O 0.68496(12) 0.26551(8) 0.55667(5) 0.0508(4) Uani 1 1 d . . . . .
N6 N 0.29479(13) 0.25053(7) 0.93322(6) 0.0388(4) Uani 1 1 d . . . . .
C6 C 0.75796(16) 0.26916(9) 0.58080(6) 0.0376(4) Uani 1 1 d . . . . .
O7 O 0.93047(16) 0.14043(8) 0.61966(10) 0.0887(7) Uani 1 1 d . . . . .
C7 C 0.91433(16) 0.18773(10) 0.62010(8) 0.0477(5) Uani 1 1 d . . . . .
O8 O 1.11155(11) 0.27848(7) 0.68235(5) 0.0482(4) Uani 1 1 d . . . . .
C8 C 1.03731(15) 0.27717(8) 0.65862(6) 0.0354(4) Uani 1 1 d . . . . .
O9 O 1.02171(13) 0.27417(9) 0.52710(5) 0.0652(5) Uani 1 1 d . . . . .
C9 C 0.97747(16) 0.27446(10) 0.56122(7) 0.0431(5) Uani 1 1 d . . . . .
C10 C 0.23210(14) 0.37320(7) 0.59690(6) 0.0315(4) Uani 1 1 d . . . . .
H10A H 0.193542 0.392983 0.620988 0.047 Uiso 1 1 calc R U . . .
H10B H 0.180378 0.357053 0.574504 0.047 Uiso 1 1 calc R U . . .
H10C H 0.278826 0.400085 0.581399 0.047 Uiso 1 1 calc R U . . .
C11 C 0.29947(12) 0.32599(7) 0.61827(5) 0.0250(3) Uani 1 1 d . . . . .
C12 C 0.27230(13) 0.27060(7) 0.60405(6) 0.0261(3) Uani 1 1 d . . . . .
H12 H 0.226452 0.268401 0.577440 0.031 Uiso 1 1 calc R U . . .
C13 C 0.30272(13) 0.21793(7) 0.62325(6) 0.0255(3) Uani 1 1 d . . . . .
C14 C 0.23824(15) 0.16701(8) 0.60675(6) 0.0342(4) Uani 1 1 d . . . . .
H14A H 0.286628 0.138550 0.594217 0.051 Uiso 1 1 calc R U . . .
H14B H 0.186130 0.178914 0.582785 0.051 Uiso 1 1 calc R U . . .
H14C H 0.200254 0.150627 0.632585 0.051 Uiso 1 1 calc R U . . .
C15 C 0.38941(13) 0.39661(7) 0.66451(6) 0.0286(3) Uani 1 1 d . . . . .
C16 C 0.34055(15) 0.41413(8) 0.70507(6) 0.0355(4) Uani 1 1 d . . . . .
C17 C 0.35755(18) 0.46979(9) 0.72024(7) 0.0446(5) Uani 1 1 d . . . . .
H17 H 0.324019 0.482501 0.747248 0.054 Uiso 1 1 calc R U . . .
C18 C 0.42183(18) 0.50645(9) 0.69680(8) 0.0469(5) Uani 1 1 d . . . . .
H18 H 0.432300 0.544110 0.707685 0.056 Uiso 1 1 calc R U . . .
C19 C 0.47147(16) 0.48869(8) 0.65735(7) 0.0409(4) Uani 1 1 d . . . . .
H19 H 0.516754 0.514179 0.641709 0.049 Uiso 1 1 calc R U . . .
C20 C 0.45579(14) 0.43361(7) 0.64017(6) 0.0321(4) Uani 1 1 d . . . . .
C21 C 0.27053(17) 0.37472(9) 0.73260(7) 0.0434(5) Uani 1 1 d . . . . .
H21 H 0.268283 0.337116 0.716677 0.052 Uiso 1 1 calc R U . . .
C22 C 0.1552(2) 0.39668(11) 0.73480(10) 0.0625(7) Uani 1 1 d . . . . .
H22A H 0.154399 0.432052 0.752489 0.094 Uiso 1 1 calc R U . . .
H22B H 0.110620 0.368268 0.749731 0.094 Uiso 1 1 calc R U . . .
H22C H 0.126695 0.403765 0.703575 0.094 Uiso 1 1 calc R U . . .
C23 C 0.3177(2) 0.36533(11) 0.78136(8) 0.0604(6) Uani 1 1 d . . . . .
H23A H 0.389757 0.349105 0.779578 0.091 Uiso 1 1 calc R U . . .
H23B H 0.271594 0.339194 0.797993 0.091 Uiso 1 1 calc R U . . .
H23C H 0.321674 0.401714 0.797637 0.091 Uiso 1 1 calc R U . . .
C24 C 0.51216(15) 0.41585(8) 0.59707(6) 0.0342(4) Uani 1 1 d . . . . .
H24 H 0.482376 0.378243 0.587168 0.041 Uiso 1 1 calc R U . . .
C25 C 0.63294(16) 0.40847(9) 0.60657(8) 0.0428(4) Uani 1 1 d . . . . .
H25A H 0.663436 0.444234 0.618124 0.064 Uiso 1 1 calc R U . . .
H25B H 0.667675 0.397843 0.578067 0.064 Uiso 1 1 calc R U . . .
H25C H 0.644902 0.378609 0.629592 0.064 Uiso 1 1 calc R U . . .
C26 C 0.49298(17) 0.45774(9) 0.55741(7) 0.0430(4) Uani 1 1 d . . . . .
H26A H 0.415824 0.460787 0.550435 0.064 Uiso 1 1 calc R U . . .
H26B H 0.529479 0.444153 0.530170 0.064 Uiso 1 1 calc R U . . .
H26C H 0.521359 0.495079 0.566272 0.064 Uiso 1 1 calc R U . . .
C27 C 0.39632(13) 0.15591(7) 0.67587(6) 0.0291(3) Uani 1 1 d . . . . .
C28 C 0.46748(14) 0.11696(7) 0.65669(6) 0.0336(4) Uani 1 1 d . . . . .
C29 C 0.48400(16) 0.06479(8) 0.67914(8) 0.0419(4) Uani 1 1 d . . . . .
H29 H 0.532575 0.038095 0.666903 0.050 Uiso 1 1 calc R U . . .
C30 C 0.43092(17) 0.05165(8) 0.71861(8) 0.0460(5) Uani 1 1 d . . . . .
H30 H 0.441879 0.015799 0.732912 0.055 Uiso 1 1 calc R U . . .
C31 C 0.36218(16) 0.09030(9) 0.73734(7) 0.0432(5) Uani 1 1 d . . . . .
H31 H 0.326478 0.080897 0.764688 0.052 Uiso 1 1 calc R U . . .
C32 C 0.34383(14) 0.14337(8) 0.71676(6) 0.0349(4) Uani 1 1 d . . . . .
C34 C 0.52881(15) 0.12956(8) 0.61356(7) 0.0385(4) Uani 1 1 d . . . . .
H34 H 0.500666 0.165860 0.600103 0.046 Uiso 1 1 calc R U . . .
C35 C 0.64890(16) 0.13733(9) 0.62498(8) 0.0468(5) Uani 1 1 d . . . . .
H35A H 0.658789 0.168678 0.646827 0.070 Uiso 1 1 calc R U . . .
H35B H 0.686647 0.145937 0.596773 0.070 Uiso 1 1 calc R U . . .
H35C H 0.677908 0.102336 0.638646 0.070 Uiso 1 1 calc R U . . .
C36 C 0.51475(18) 0.08294(10) 0.57719(8) 0.0505(5) Uani 1 1 d . . . . .
H36A H 0.548856 0.047933 0.588445 0.076 Uiso 1 1 calc R U . . .
H36B H 0.548274 0.094954 0.548769 0.076 Uiso 1 1 calc R U . . .
H36C H 0.438114 0.076116 0.571106 0.076 Uiso 1 1 calc R U . . .
C37 C 0.27032(16) 0.18512(9) 0.73978(7) 0.0404(4) Uani 1 1 d . . . . .
H37 H 0.267201 0.220291 0.720562 0.048 Uiso 1 1 calc R U . . .
C38 C 0.15568(17) 0.16193(11) 0.74264(8) 0.0515(5) Uani 1 1 d . . . . .
H38A H 0.127828 0.152773 0.711676 0.077 Uiso 1 1 calc R U . . .
H38B H 0.109752 0.190628 0.756428 0.077 Uiso 1 1 calc R U . . .
H38C H 0.156273 0.127588 0.761630 0.077 Uiso 1 1 calc R U . . .
C39 C 0.31381(19) 0.20175(11) 0.78787(8) 0.0531(5) Uani 1 1 d . . . . .
H39A H 0.315904 0.168147 0.807713 0.080 Uiso 1 1 calc R U . . .
H39B H 0.266888 0.230465 0.801015 0.080 Uiso 1 1 calc R U . . .
H39C H 0.386374 0.217232 0.785541 0.080 Uiso 1 1 calc R U . . .
C40 C 1.00319(15) 0.39615(8) 0.85421(7) 0.0409(4) Uani 1 1 d . . . . .
H40A H 1.000716 0.413827 0.823726 0.061 Uiso 1 1 calc R U . . .
H40B H 1.077616 0.386733 0.862894 0.061 Uiso 1 1 calc R U . . .
H40C H 0.974517 0.422595 0.876741 0.061 Uiso 1 1 calc R U . . .
C41 C 0.93620(14) 0.34241(8) 0.85310(6) 0.0309(4) Uani 1 1 d . . . . .
C42 C 0.99330(14) 0.29105(8) 0.85317(6) 0.0315(4) Uani 1 1 d . . . . .
H42 H 1.068425 0.294552 0.849441 0.038 Uiso 1 1 calc R U . . .
C43 C 0.95559(14) 0.23527(8) 0.85795(6) 0.0292(4) Uani 1 1 d . . . . .
C44 C 1.03996(14) 0.18933(8) 0.86396(6) 0.0362(4) Uani 1 1 d . . . . .
H44A H 1.040537 0.175406 0.895697 0.054 Uiso 1 1 calc R U . . .
H44B H 1.110587 0.204959 0.857227 0.054 Uiso 1 1 calc R U . . .
H44C H 1.023281 0.157929 0.842861 0.054 Uiso 1 1 calc R U . . .
C45 C 0.77949(14) 0.39987(7) 0.85897(6) 0.0316(4) Uani 1 1 d . . . . .
C46 C 0.75410(15) 0.41572(8) 0.90417(7) 0.0381(4) Uani 1 1 d . . . . .
C47 C 0.70805(17) 0.46879(9) 0.91076(8) 0.0459(5) Uani 1 1 d . . . . .
H47 H 0.692581 0.480726 0.941019 0.055 Uiso 1 1 calc R U . . .
C48 C 0.68454(18) 0.50424(9) 0.87440(8) 0.0497(5) Uani 1 1 d . . . . .
H48 H 0.655415 0.540822 0.879738 0.060 Uiso 1 1 calc R U . . .
C49 C 0.70321(17) 0.48675(8) 0.83013(8) 0.0444(5) Uani 1 1 d . . . . .
H49 H 0.683543 0.510842 0.805101 0.053 Uiso 1 1 calc R U . . .
C50 C 0.75048(15) 0.43429(7) 0.82145(6) 0.0338(4) Uani 1 1 d . . . . .
C51 C 0.77425(18) 0.37567(10) 0.94439(7) 0.0465(5) Uani 1 1 d . . . . .
H51 H 0.773771 0.336180 0.931815 0.056 Uiso 1 1 calc R U . . .
C52 C 0.8831(2) 0.38516(14) 0.96782(9) 0.0704(7) Uani 1 1 d . . . . .
H52A H 0.939648 0.377090 0.946101 0.106 Uiso 1 1 calc R U . . .
H52B H 0.891042 0.359836 0.994406 0.106 Uiso 1 1 calc R U . . .
H52C H 0.888826 0.424682 0.978072 0.106 Uiso 1 1 calc R U . . .
C53 C 0.6851(2) 0.37912(12) 0.97967(8) 0.0640(7) Uani 1 1 d . . . . .
H53A H 0.689380 0.415687 0.995653 0.096 Uiso 1 1 calc R U . . .
H53B H 0.694144 0.348273 1.002032 0.096 Uiso 1 1 calc R U . . .
H53C H 0.614998 0.375593 0.963795 0.096 Uiso 1 1 calc R U . . .
C54 C 0.76463(16) 0.41529(8) 0.77217(6) 0.0362(4) Uani 1 1 d . . . . .
H54 H 0.793274 0.375656 0.772924 0.043 Uiso 1 1 calc R U . . .
C55 C 0.8444(2) 0.45227(10) 0.74698(8) 0.0552(6) Uani 1 1 d . . . . .
H55A H 0.821083 0.491960 0.747910 0.083 Uiso 1 1 calc R U . . .
H55B H 0.847762 0.439818 0.714934 0.083 Uiso 1 1 calc R U . . .
H55C H 0.915561 0.448782 0.761932 0.083 Uiso 1 1 calc R U . . .
C56 C 0.65606(19) 0.41429(9) 0.74608(8) 0.0520(5) Uani 1 1 d . . . . .
H56A H 0.605549 0.390803 0.762858 0.078 Uiso 1 1 calc R U . . .
H56B H 0.665178 0.398400 0.715329 0.078 Uiso 1 1 calc R U . . .
H56C H 0.628033 0.453039 0.743363 0.078 Uiso 1 1 calc R U . . .
C57 C 0.82356(13) 0.16542(7) 0.87279(6) 0.0306(4) Uani 1 1 d . . . . .
C58 C 0.78235(14) 0.12643(7) 0.84054(7) 0.0346(4) Uani 1 1 d . . . . .
C59 C 0.74956(16) 0.07315(8) 0.85657(8) 0.0439(5) Uani 1 1 d . . . . .
H59 H 0.722639 0.045696 0.835290 0.053 Uiso 1 1 calc R U . . .
C60 C 0.75593(17) 0.06011(9) 0.90290(8) 0.0479(5) Uani 1 1 d . . . . .
H60 H 0.733247 0.023887 0.913140 0.057 Uiso 1 1 calc R U . . .
C61 C 0.79496(17) 0.09930(9) 0.93429(7) 0.0446(5) Uani 1 1 d . . . . .
H61 H 0.798407 0.089749 0.966009 0.054 Uiso 1 1 calc R U . . .
C62 C 0.82940(15) 0.15258(8) 0.92042(7) 0.0372(4) Uani 1 1 d . . . . .
C63 C 0.77396(16) 0.14024(8) 0.78965(7) 0.0378(4) Uani 1 1 d . . . . .
H63 H 0.792448 0.181286 0.786205 0.045 Uiso 1 1 calc R U . . .
C64 C 0.65965(18) 0.13235(10) 0.77034(9) 0.0527(5) Uani 1 1 d . . . . .
H64A H 0.637892 0.092701 0.774100 0.079 Uiso 1 1 calc R U . . .
H64B H 0.656923 0.142223 0.737616 0.079 Uiso 1 1 calc R U . . .
H64C H 0.610814 0.157066 0.786905 0.079 Uiso 1 1 calc R U . . .
C65 C 0.85511(19) 0.10628(9) 0.76251(7) 0.0488(5) Uani 1 1 d . . . . .
H65A H 0.928014 0.116478 0.772985 0.073 Uiso 1 1 calc R U . . .
H65B H 0.845808 0.114975 0.729708 0.073 Uiso 1 1 calc R U . . .
H65C H 0.843546 0.065632 0.767443 0.073 Uiso 1 1 calc R U . . .
C66 C 0.86434(16) 0.19649(10) 0.95579(6) 0.0420(4) Uani 1 1 d . . . . .
H66 H 0.902517 0.227524 0.939488 0.050 Uiso 1 1 calc R U . . .
C67 C 0.94108(19) 0.17273(13) 0.99331(8) 0.0600(6) Uani 1 1 d . . . . .
H67A H 0.902349 0.145980 1.012541 0.090 Uiso 1 1 calc R U . . .
H67B H 0.969150 0.203960 1.012385 0.090 Uiso 1 1 calc R U . . .
H67C H 1.000714 0.153105 0.978955 0.090 Uiso 1 1 calc R U . . .
C68 C 0.76595(19) 0.22231(10) 0.97792(7) 0.0497(5) Uani 1 1 d . . . . .
H68A H 0.720851 0.240976 0.954269 0.075 Uiso 1 1 calc R U . . .
H68B H 0.789146 0.250245 1.001100 0.075 Uiso 1 1 calc R U . . .
H68C H 0.724798 0.192252 0.992582 0.075 Uiso 1 1 calc R U . . .
C69 C 0.55445(15) 0.21907(8) 0.88501(6) 0.0332(4) Uani 1 1 d . . . . .
H69 H 0.598384 0.186762 0.880368 0.040 Uiso 1 1 calc R U . . .
C70 C 0.45882(15) 0.21078(8) 0.90535(6) 0.0345(4) Uani 1 1 d . . . . .
H70 H 0.438061 0.173701 0.914297 0.041 Uiso 1 1 calc R U . . .
C71 C 0.39053(14) 0.25738(8) 0.91312(6) 0.0321(4) Uani 1 1 d . . . . .
C72 C 0.42872(15) 0.31053(8) 0.89870(7) 0.0374(4) Uani 1 1 d . . . . .
H72 H 0.387017 0.343725 0.903063 0.045 Uiso 1 1 calc R U . . .
C73 C 0.52615(15) 0.31428(8) 0.87834(7) 0.0360(4) Uani 1 1 d . . . . .
H73 H 0.549231 0.350719 0.868793 0.043 Uiso 1 1 calc R U . . .
C74 C 0.26587(16) 0.19525(9) 0.95160(7) 0.0430(5) Uani 1 1 d . . . . .
H74A H 0.264587 0.167101 0.926803 0.065 Uiso 1 1 calc R U . . .
H74B H 0.194750 0.197519 0.964912 0.065 Uiso 1 1 calc R U . . .
H74C H 0.318816 0.183967 0.975433 0.065 Uiso 1 1 calc R U . . .
C75 C 0.23025(17) 0.29928(10) 0.94559(8) 0.0504(5) Uani 1 1 d . . . . .
H75A H 0.262657 0.317762 0.972792 0.076 Uiso 1 1 calc R U . . .
H75B H 0.157524 0.286692 0.952379 0.076 Uiso 1 1 calc R U . . .
H75C H 0.227076 0.326237 0.919952 0.076 Uiso 1 1 calc R U . . .
C76 C 0.3364(2) 0.49113(11) 0.90155(10) 0.0608(6) Uani 1 1 d . . . . .
C77 C 0.4093(2) 0.47114(12) 0.93525(10) 0.0649(7) Uani 1 1 d . . . . .
H77 H 0.484088 0.473749 0.930378 0.078 Uiso 1 1 calc R U . . .
C78 C 0.3737(2) 0.44758(12) 0.97564(10) 0.0670(7) Uani 1 1 d . . . . .
H78 H 0.423967 0.433887 0.998172 0.080 Uiso 1 1 calc R U . . .
C79 C 0.2662(2) 0.44406(11) 0.98305(11) 0.0695(7) Uani 1 1 d . . . . .
H79 H 0.241575 0.428486 1.010941 0.083 Uiso 1 1 calc R U . . .
C80 C 0.1944(2) 0.46294(13) 0.95034(13) 0.0771(9) Uani 1 1 d . . . . .
H80 H 0.119754 0.460033 0.955495 0.093 Uiso 1 1 calc R U . . .
C81 C 0.2282(2) 0.48601(12) 0.91017(12) 0.0701(8) Uani 1 1 d . . . . .
H81 H 0.176562 0.498737 0.887808 0.084 Uiso 1 1 calc R U . . .
C82 C 0.8834(3) 0.45854(11) 0.40752(11) 0.0702(8) Uani 1 1 d . . . . .
C83 C 0.9663(2) 0.44220(11) 0.43607(13) 0.0733(8) Uani 1 1 d . . . . .
H83 H 1.035811 0.437322 0.424198 0.088 Uiso 1 1 calc R U . . .
C84 C 0.9498(2) 0.43261(12) 0.48254(14) 0.0801(9) Uani 1 1 d . . . . .
H84 H 1.007432 0.420968 0.502445 0.096 Uiso 1 1 calc R U . . .
C85 C 0.8475(3) 0.44036(12) 0.49935(12) 0.0766(8) Uani 1 1 d . . . . .
H85 H 0.835285 0.434603 0.531067 0.092 Uiso 1 1 calc R U . . .
C86 C 0.7645(2) 0.45626(12) 0.47029(12) 0.0745(8) Uani 1 1 d . . . . .
H86 H 0.694755 0.461095 0.481954 0.089 Uiso 1 1 calc R U . . .
C87 C 0.7811(2) 0.46528(11) 0.42453(12) 0.0710(8) Uani 1 1 d . . . . .
H87 H 0.723067 0.476073 0.404522 0.085 Uiso 1 1 calc R U . . .
C88 C 0.9069(4) 0.46779(18) 0.36162(14) 0.1150(14) Uani 1 1 d . . . . .
H88A H 0.954782 0.500586 0.359389 0.173 Uiso 1 1 calc R U . . .
H88B H 0.840330 0.475161 0.343881 0.173 Uiso 1 1 calc R U . . .
H88C H 0.942159 0.434118 0.349328 0.173 Uiso 1 1 calc R U . . .
C89 C 0.3713(3) 0.51716(14) 0.85744(11) 0.0792(8) Uani 1 1 d . . . . .
H02A H 0.308142 0.525285 0.837682 0.119 Uiso 1 1 calc R U . . .
H02B H 0.418446 0.490688 0.841725 0.119 Uiso 1 1 calc R U . . .
H02C H 0.410124 0.552509 0.864094 0.119 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
Mo1 C9 1.980(2) . ?
Mo1 C8 2.032(2) . ?
Mo1 C7 2.039(2) . ?
Mo1 C5 2.046(2) . ?
Mo1 C6 2.071(2) . ?
Mo1 C3 2.3222(19) . ?
Mg1 O3 1.9707(14) . ?
Mg1 O1 1.9957(14) . ?
Mg1 N2 2.0076(15) . ?
Mg1 N1 2.0081(15) . ?
O1 C1 1.258(2) . ?
N1 C11 1.331(2) . ?
N1 C15 1.446(2) . ?
C1 O2 1.250(2) . ?
C1 C2 1.546(2) . ?
Mg2 O2 1.9380(13) . ?
Mg2 N3 2.0221(16) . ?
Mg2 N4 2.0232(15) . ?
Mg2 N5 2.0769(17) . ?
N2 C13 1.330(2) . ?
N2 C27 1.443(2) . ?
C2 O3 1.268(2) . ?
C2 C3 1.386(2) . ?
N3 C41 1.334(2) . ?
N3 C45 1.437(2) . ?
C3 C4 1.323(3) . ?
O4 C4 1.158(2) . ?
N4 C43 1.332(2) . ?
N4 C57 1.435(2) . ?
O5 C5 1.144(3) . ?
N5 C73 1.347(2) . ?
N5 C69 1.352(2) . ?
O6 C6 1.136(2) . ?
N6 C71 1.355(2) . ?
N6 C75 1.454(3) . ?
N6 C74 1.458(3) . ?
O7 C7 1.133(3) . ?
O8 C8 1.139(2) . ?
O9 C9 1.151(3) . ?
C10 C11 1.516(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.408(2) . ?
C12 C13 1.408(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.514(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.407(3) . ?
C15 C20 1.408(3) . ?
C16 C17 1.398(3) . ?
C16 C21 1.520(3) . ?
C17 C18 1.374(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(3) . ?
C19 H19 0.9500 . ?
C20 C24 1.515(3) . ?
C21 C22 1.532(3) . ?
C21 C23 1.536(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.532(3) . ?
C24 C25 1.533(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.404(3) . ?
C27 C32 1.407(3) . ?
C28 C29 1.405(3) . ?
C28 C34 1.519(3) . ?
C29 C30 1.378(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(3) . ?
C31 H31 0.9500 . ?
C32 C37 1.515(3) . ?
C34 C36 1.532(3) . ?
C34 C35 1.535(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.535(3) . ?
C37 C39 1.537(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.517(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.404(3) . ?
C42 C43 1.404(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.516(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.399(3) . ?
C45 C46 1.413(3) . ?
C46 C47 1.392(3) . ?
C46 C51 1.519(3) . ?
C47 C48 1.373(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.396(3) . ?
C49 H49 0.9500 . ?
C50 C54 1.518(3) . ?
C51 C52 1.517(3) . ?
C51 C53 1.538(3) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.527(3) . ?
C54 C56 1.532(3) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.400(3) . ?
C57 C62 1.419(3) . ?
C58 C59 1.405(3) . ?
C58 C63 1.517(3) . ?
C59 C60 1.383(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.378(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.391(3) . ?
C61 H61 0.9500 . ?
C62 C66 1.514(3) . ?
C63 C64 1.528(3) . ?
C63 C65 1.529(3) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.529(3) . ?
C66 C67 1.536(3) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.361(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.412(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.409(3) . ?
C72 C73 1.371(3) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C81 1.385(4) . ?
C76 C77 1.399(4) . ?
C76 C89 1.499(4) . ?
C77 C78 1.385(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.367(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.362(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.367(5) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C83 1.362(5) . ?
C82 C87 1.391(4) . ?
C82 C88 1.393(5) . ?
C83 C84 1.393(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.392(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.369(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.371(4) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H02A 0.9800 . ?
C89 H02B 0.9800 . ?
C89 H02C 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
C9 Mo1 C8 93.01(8) . . ?
C9 Mo1 C7 88.16(9) . . ?
C8 Mo1 C7 87.67(8) . . ?
C9 Mo1 C5 90.31(8) . . ?
C8 Mo1 C5 88.07(7) . . ?
C7 Mo1 C5 175.40(8) . . ?
C9 Mo1 C6 88.06(8) . . ?
C8 Mo1 C6 178.61(7) . . ?
C7 Mo1 C6 91.47(8) . . ?
C5 Mo1 C6 92.82(8) . . ?
C9 Mo1 C3 176.92(7) . . ?
C8 Mo1 C3 90.08(7) . . ?
C7 Mo1 C3 91.89(8) . . ?
C5 Mo1 C3 89.87(7) . . ?
C6 Mo1 C3 88.86(7) . . ?
O3 Mg1 O1 82.74(6) . . ?
O3 Mg1 N2 117.46(6) . . ?
O1 Mg1 N2 118.90(6) . . ?
O3 Mg1 N1 116.78(6) . . ?
O1 Mg1 N1 125.69(6) . . ?
N2 Mg1 N1 97.05(6) . . ?
C1 O1 Mg1 112.63(11) . . ?
C11 N1 C15 119.38(13) . . ?
C11 N1 Mg1 120.20(11) . . ?
C15 N1 Mg1 120.42(10) . . ?
O2 C1 O1 125.89(16) . . ?
O2 C1 C2 117.94(15) . . ?
O1 C1 C2 116.17(14) . . ?
O2 Mg2 N3 109.18(6) . . ?
O2 Mg2 N4 113.87(6) . . ?
N3 Mg2 N4 93.44(6) . . ?
O2 Mg2 N5 106.04(7) . . ?
N3 Mg2 N5 118.23(6) . . ?
N4 Mg2 N5 115.95(6) . . ?
C1 O2 Mg2 154.75(12) . . ?
C13 N2 C27 119.46(14) . . ?
C13 N2 Mg1 120.31(11) . . ?
C27 N2 Mg1 120.22(11) . . ?
O3 C2 C3 124.43(16) . . ?
O3 C2 C1 114.24(14) . . ?
C3 C2 C1 121.33(15) . . ?
C2 O3 Mg1 114.16(11) . . ?
C41 N3 C45 118.93(14) . . ?
C41 N3 Mg2 121.63(12) . . ?
C45 N3 Mg2 119.34(11) . . ?
C4 C3 C2 120.44(17) . . ?
C4 C3 Mo1 109.76(13) . . ?
C2 C3 Mo1 129.79(13) . . ?
C43 N4 C57 118.43(14) . . ?
C43 N4 Mg2 121.49(11) . . ?
C57 N4 Mg2 120.08(11) . . ?
O4 C4 C3 170.7(2) . . ?
C73 N5 C69 115.22(15) . . ?
C73 N5 Mg2 123.30(12) . . ?
C69 N5 Mg2 121.44(12) . . ?
O5 C5 Mo1 176.59(17) . . ?
C71 N6 C75 120.96(17) . . ?
C71 N6 C74 119.73(16) . . ?
C75 N6 C74 118.04(17) . . ?
O6 C6 Mo1 174.59(17) . . ?
O7 C7 Mo1 174.74(19) . . ?
O8 C8 Mo1 176.67(16) . . ?
O9 C9 Mo1 179.0(2) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 124.56(15) . . ?
N1 C11 C10 119.65(15) . . ?
C12 C11 C10 115.74(14) . . ?
C11 C12 C13 129.85(16) . . ?
C11 C12 H12 115.1 . . ?
C13 C12 H12 115.1 . . ?
N2 C13 C12 124.52(15) . . ?
N2 C13 C14 119.45(15) . . ?
C12 C13 C14 115.99(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.11(16) . . ?
C16 C15 N1 118.69(16) . . ?
C20 C15 N1 120.09(15) . . ?
C17 C16 C15 118.36(18) . . ?
C17 C16 C21 119.39(18) . . ?
C15 C16 C21 122.25(17) . . ?
C18 C17 C16 121.22(19) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.24(18) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.93(19) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 118.13(18) . . ?
C19 C20 C24 119.17(17) . . ?
C15 C20 C24 122.69(15) . . ?
C16 C21 C22 111.76(18) . . ?
C16 C21 C23 111.44(19) . . ?
C22 C21 C23 110.11(19) . . ?
C16 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C23 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 112.34(16) . . ?
C20 C24 C25 111.09(16) . . ?
C26 C24 C25 109.83(16) . . ?
C20 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 120.98(16) . . ?
C28 C27 N2 120.30(16) . . ?
C32 C27 N2 118.64(15) . . ?
C27 C28 C29 118.22(18) . . ?
C27 C28 C34 122.74(16) . . ?
C29 C28 C34 119.02(17) . . ?
C30 C29 C28 121.12(19) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 120.18(18) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 121.14(19) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 118.33(18) . . ?
C31 C32 C37 118.91(18) . . ?
C27 C32 C37 122.74(16) . . ?
C28 C34 C36 112.39(17) . . ?
C28 C34 C35 110.88(17) . . ?
C36 C34 C35 109.01(16) . . ?
C28 C34 H34 108.1 . . ?
C36 C34 H34 108.1 . . ?
C35 C34 H34 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 C38 111.71(18) . . ?
C32 C37 C39 111.52(17) . . ?
C38 C37 C39 110.19(17) . . ?
C32 C37 H37 107.7 . . ?
C38 C37 H37 107.7 . . ?
C39 C37 H37 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 123.70(16) . . ?
N3 C41 C40 120.16(16) . . ?
C42 C41 C40 116.14(16) . . ?
C43 C42 C41 129.46(16) . . ?
C43 C42 H42 115.3 . . ?
C41 C42 H42 115.3 . . ?
N4 C43 C42 123.89(16) . . ?
N4 C43 C44 119.59(16) . . ?
C42 C43 C44 116.52(16) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 120.91(17) . . ?
C50 C45 N3 120.87(16) . . ?
C46 C45 N3 118.08(16) . . ?
C47 C46 C45 118.09(19) . . ?
C47 C46 C51 120.76(18) . . ?
C45 C46 C51 121.14(17) . . ?
C48 C47 C46 121.3(2) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 120.00(19) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 121.2(2) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C45 118.22(18) . . ?
C49 C50 C54 119.60(17) . . ?
C45 C50 C54 122.13(16) . . ?
C52 C51 C46 112.3(2) . . ?
C52 C51 C53 110.31(19) . . ?
C46 C51 C53 112.07(19) . . ?
C52 C51 H51 107.3 . . ?
C46 C51 H51 107.3 . . ?
C53 C51 H51 107.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 C55 112.42(16) . . ?
C50 C54 C56 110.28(17) . . ?
C55 C54 C56 110.46(18) . . ?
C50 C54 H54 107.8 . . ?
C55 C54 H54 107.8 . . ?
C56 C54 H54 107.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C62 121.48(17) . . ?
C58 C57 N4 119.58(15) . . ?
C62 C57 N4 118.72(16) . . ?
C57 C58 C59 117.94(18) . . ?
C57 C58 C63 121.80(16) . . ?
C59 C58 C63 120.25(18) . . ?
C60 C59 C58 120.9(2) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C61 C60 C59 120.42(19) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C60 C61 C62 121.25(19) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C61 C62 C57 117.96(19) . . ?
C61 C62 C66 120.31(18) . . ?
C57 C62 C66 121.59(17) . . ?
C58 C63 C64 111.67(18) . . ?
C58 C63 C65 111.41(16) . . ?
C64 C63 C65 111.77(17) . . ?
C58 C63 H63 107.2 . . ?
C64 C63 H63 107.2 . . ?
C65 C63 H63 107.2 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C66 C68 109.89(17) . . ?
C62 C66 C67 113.24(19) . . ?
C68 C66 C67 109.63(17) . . ?
C62 C66 H66 108.0 . . ?
C68 C66 H66 108.0 . . ?
C67 C66 H66 108.0 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N5 C69 C70 124.77(17) . . ?
N5 C69 H69 117.6 . . ?
C70 C69 H69 117.6 . . ?
C69 C70 C71 119.91(17) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
N6 C71 C72 123.01(17) . . ?
N6 C71 C70 121.35(17) . . ?
C72 C71 C70 115.64(16) . . ?
C73 C72 C71 119.88(17) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
N5 C73 C72 124.57(17) . . ?
N5 C73 H73 117.7 . . ?
C72 C73 H73 117.7 . . ?
N6 C74 H74A 109.5 . . ?
N6 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N6 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N6 C75 H75A 109.5 . . ?
N6 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N6 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C81 C76 C77 117.4(3) . . ?
C81 C76 C89 120.0(3) . . ?
C77 C76 C89 122.6(3) . . ?
C78 C77 C76 120.8(3) . . ?
C78 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
C79 C78 C77 119.9(3) . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C80 C79 C78 119.8(3) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C79 C80 C81 121.0(3) . . ?
C79 C80 H80 119.5 . . ?
C81 C80 H80 119.5 . . ?
C80 C81 C76 121.1(3) . . ?
C80 C81 H81 119.5 . . ?
C76 C81 H81 119.5 . . ?
C83 C82 C87 120.1(3) . . ?
C83 C82 C88 116.8(3) . . ?
C87 C82 C88 123.0(4) . . ?
C82 C83 C84 120.4(3) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C85 C84 C83 118.9(3) . . ?
C85 C84 H84 120.5 . . ?
C83 C84 H84 120.5 . . ?
C86 C85 C84 120.2(3) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C87 120.6(3) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 H86 119.7 . . ?
C86 C87 C82 119.7(3) . . ?
C86 C87 H87 120.2 . . ?
C82 C87 H87 120.2 . . ?
C82 C88 H88A 109.5 . . ?
C82 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C82 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C76 C89 H02A 109.5 . . ?
C76 C89 H02B 109.5 . . ?
H02A C89 H02B 109.5 . . ?
C76 C89 H02C 109.5 . . ?
H02A C89 H02C 109.5 . . ?
H02B C89 H02C 109.5 . . ?

_refine_diff_density_max         1.933
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.054



# start Validation Reply Form
_vrf_PLAT910_Cj1563              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 26 Note
RESPONSE: This arises due to hardware constrainsts of the diffractometer
used for the difrraction experiment.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Cj1566
_database_code_depnum_ccdc_archive 'CCDC 2250282'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C178 H254 Mg4 N12 O12'
_chemical_formula_weight         2851.16

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

_space_group_crystal_system      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                   12.180(2)
_cell_length_b                   17.740(4)
_cell_length_c                   19.440(4)
_cell_angle_alpha                87.54(3)
_cell_angle_beta                 87.79(3)
_cell_angle_gamma                87.49(3)
_cell_volume                     4189.7(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15340
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_F_000             1550
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9943
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_process_details   XDS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7109
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101217
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.924
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.248
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             15340
_reflns_number_gt                13244
_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       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_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)+(0.0609P)²+1.5753P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15340
_refine_ls_number_parameters     952
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.058
_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 0.62710(4) 0.33459(3) 0.79637(2) 0.02059(11) Uani 1 1 d . . . . .
O1 O 0.58224(8) 0.44612(5) 0.75691(5) 0.0237(2) Uani 1 1 d . . . . .
N1 N 0.70401(9) 0.23953(6) 0.84503(6) 0.0204(2) Uani 1 1 d . . . . .
C1 C 0.56772(11) 0.43251(8) 0.69487(7) 0.0215(3) Uani 1 1 d . . . . .
Mg2 Mg 0.45659(4) 0.62474(2) 0.56166(2) 0.01929(11) Uani 1 1 d . . . . .
O2 O 0.60769(8) 0.29842(5) 0.69707(5) 0.0248(2) Uani 1 1 d . . . . .
N2 N 0.86592(9) 0.25327(6) 0.91067(6) 0.0224(2) Uani 1 1 d . . . . .
C2 C 0.58023(11) 0.35949(8) 0.66540(7) 0.0219(3) Uani 1 1 d . . . . .
O3 O 0.51955(8) 0.53187(6) 0.60246(5) 0.0272(2) Uani 1 1 d . . . . .
N3 N 0.76259(9) 0.35535(6) 0.85162(6) 0.0206(2) Uani 1 1 d . . . . .
C3 C 0.55296(11) 0.39212(8) 0.59759(7) 0.0229(3) Uani 1 1 d . . . . .
O4 O 0.54360(8) 0.36832(6) 0.53889(5) 0.0273(2) Uani 1 1 d . . . . .
N4 N 0.41712(9) 0.70536(6) 0.63157(6) 0.0207(2) Uani 1 1 d . . . . .
C4 C 0.54073(11) 0.46714(8) 0.62753(7) 0.0223(3) Uani 1 1 d . . . . .
O5 O 0.47151(8) 0.32176(6) 0.83479(5) 0.0273(2) Uani 1 1 d . . . . .
N5 N 0.53686(10) 0.80509(7) 0.65697(6) 0.0242(3) Uani 1 1 d . . . . .
C5 C 0.39226(12) 0.38029(9) 0.85618(9) 0.0314(3) Uani 1 1 d . . . . .
H5A H 0.414474 0.430683 0.838333 0.038 Uiso 1 1 calc R U . . .
H5B H 0.384014 0.380613 0.907029 0.038 Uiso 1 1 calc R U . . .
O6 O 0.29922(8) 0.57118(6) 0.55976(5) 0.0265(2) Uani 1 1 d . . . . .
N6 N 0.57736(9) 0.70830(6) 0.57373(6) 0.0199(2) Uani 1 1 d . . . . .
C6 C 0.28733(14) 0.35895(10) 0.82495(11) 0.0433(4) Uani 1 1 d . . . . .
H6A H 0.286124 0.373941 0.775328 0.052 Uiso 1 1 calc R U . . .
H6B H 0.221964 0.381979 0.849080 0.052 Uiso 1 1 calc R U . . .
C7 C 0.29319(13) 0.27299(10) 0.83628(12) 0.0450(5) Uani 1 1 d . . . . .
H7A H 0.267165 0.257937 0.883546 0.054 Uiso 1 1 calc R U . . .
H7B H 0.248535 0.248602 0.802743 0.054 Uiso 1 1 calc R U . . .
C8 C 0.41404(12) 0.25228(8) 0.82511(8) 0.0284(3) Uani 1 1 d . . . . .
H8A H 0.437842 0.212037 0.858844 0.034 Uiso 1 1 calc R U . . .
H8B H 0.429129 0.234281 0.778041 0.034 Uiso 1 1 calc R U . . .
C9 C 0.66504(11) 0.16838(8) 0.86739(7) 0.0216(3) Uani 1 1 d . . . . .
C10 C 0.65665(12) 0.11483(8) 0.81607(8) 0.0271(3) Uani 1 1 d . . . . .
C11 C 0.60067(15) 0.04924(9) 0.83184(9) 0.0375(4) Uani 1 1 d . . . . .
H11 H 0.595541 0.013123 0.797537 0.045 Uiso 1 1 calc R U . . .
C12 C 0.55252(15) 0.03560(10) 0.89621(9) 0.0407(4) Uani 1 1 d . . . . .
H12 H 0.512193 -0.008550 0.905603 0.049 Uiso 1 1 calc R U . . .
C13 C 0.56334(14) 0.08653(9) 0.94688(9) 0.0342(4) Uani 1 1 d . . . . .
H13 H 0.531487 0.076228 0.991480 0.041 Uiso 1 1 calc R U . . .
C14 C 0.61995(12) 0.15297(8) 0.93439(8) 0.0255(3) Uani 1 1 d . . . . .
C15 C 0.70567(15) 0.12766(9) 0.74381(8) 0.0346(4) Uani 1 1 d . . . . .
H15 H 0.727573 0.181346 0.738838 0.042 Uiso 1 1 calc R U . . .
C16 C 0.80944(17) 0.07688(11) 0.73241(11) 0.0498(5) Uani 1 1 d . . . . .
H16A H 0.863231 0.087060 0.766696 0.075 Uiso 1 1 calc R U . . .
H16B H 0.841129 0.087350 0.686066 0.075 Uiso 1 1 calc R U . . .
H16C H 0.790239 0.023791 0.737194 0.075 Uiso 1 1 calc R U . . .
C17 C 0.62227(19) 0.11552(10) 0.68898(9) 0.0475(5) Uani 1 1 d . . . . .
H17A H 0.599516 0.063149 0.692685 0.071 Uiso 1 1 calc R U . . .
H17B H 0.655959 0.125842 0.643146 0.071 Uiso 1 1 calc R U . . .
H17C H 0.557866 0.149783 0.695973 0.071 Uiso 1 1 calc R U . . .
C18 C 0.62704(13) 0.20761(9) 0.99205(8) 0.0292(3) Uani 1 1 d . . . . .
H18 H 0.692767 0.238434 0.981172 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5281(2) 0.26190(14) 0.99705(12) 0.0706(8) Uani 1 1 d . . . . .
H19A H 0.522139 0.291952 0.953760 0.106 Uiso 1 1 calc R U . . .
H19B H 0.536574 0.295534 1.035015 0.106 Uiso 1 1 calc R U . . .
H19C H 0.461455 0.233411 1.005615 0.106 Uiso 1 1 calc R U . . .
C20 C 0.64417(18) 0.16757(11) 1.06173(9) 0.0466(5) Uani 1 1 d . . . . .
H20A H 0.661869 0.204507 1.095254 0.070 Uiso 1 1 calc R U . . .
H20B H 0.704876 0.129721 1.057675 0.070 Uiso 1 1 calc R U . . .
H20C H 0.576795 0.142666 1.077203 0.070 Uiso 1 1 calc R U . . .
C21 C 0.78050(11) 0.28162(8) 0.87054(7) 0.0197(3) Uani 1 1 d . . . . .
C22 C 0.90957(12) 0.17486(8) 0.89972(8) 0.0278(3) Uani 1 1 d . . . . .
H22 H 0.848866 0.148236 0.879102 0.033 Uiso 1 1 calc R U . . .
C23 C 1.00505(17) 0.17086(11) 0.84818(12) 0.0533(5) Uani 1 1 d . . . . .
H23A H 0.985429 0.199278 0.805751 0.080 Uiso 1 1 calc R U . . .
H23B H 1.022672 0.118011 0.837862 0.080 Uiso 1 1 calc R U . . .
H23C H 1.069148 0.192687 0.867394 0.080 Uiso 1 1 calc R U . . .
C24 C 0.9378(2) 0.12930(11) 0.96547(11) 0.0558(5) Uani 1 1 d . . . . .
H24A H 1.002771 0.149512 0.985111 0.084 Uiso 1 1 calc R U . . .
H24B H 0.953205 0.076328 0.954720 0.084 Uiso 1 1 calc R U . . .
H24C H 0.875572 0.132793 0.998828 0.084 Uiso 1 1 calc R U . . .
C25 C 0.91663(12) 0.30451(8) 0.95759(8) 0.0276(3) Uani 1 1 d . . . . .
H25 H 0.878096 0.354893 0.949625 0.033 Uiso 1 1 calc R U . . .
C26 C 0.89835(14) 0.28479(11) 1.03408(9) 0.0393(4) Uani 1 1 d . . . . .
H26A H 0.820075 0.277057 1.044080 0.059 Uiso 1 1 calc R U . . .
H26B H 0.922017 0.326189 1.061034 0.059 Uiso 1 1 calc R U . . .
H26C H 0.941181 0.238432 1.046332 0.059 Uiso 1 1 calc R U . . .
C27 C 1.03789(14) 0.31714(12) 0.94090(9) 0.0432(4) Uani 1 1 d . . . . .
H27A H 1.081604 0.271297 0.953558 0.065 Uiso 1 1 calc R U . . .
H27B H 1.061452 0.359287 0.966955 0.065 Uiso 1 1 calc R U . . .
H27C H 1.048599 0.328965 0.891453 0.065 Uiso 1 1 calc R U . . .
C28 C 0.84248(11) 0.41140(8) 0.84379(7) 0.0221(3) Uani 1 1 d . . . . .
C29 C 0.83176(12) 0.47408(8) 0.88636(8) 0.0266(3) Uani 1 1 d . . . . .
C30 C 0.90651(13) 0.53123(9) 0.87729(9) 0.0330(3) Uani 1 1 d . . . . .
H30 H 0.900186 0.573196 0.906152 0.040 Uiso 1 1 calc R U . . .
C31 C 0.98971(13) 0.52789(9) 0.82699(9) 0.0350(4) Uani 1 1 d . . . . .
H31 H 1.041184 0.566656 0.822185 0.042 Uiso 1 1 calc R U . . .
C32 C 0.99775(12) 0.46788(9) 0.78368(8) 0.0319(3) Uani 1 1 d . . . . .
H32 H 1.054079 0.466570 0.748515 0.038 Uiso 1 1 calc R U . . .
C33 C 0.92484(11) 0.40919(8) 0.79052(8) 0.0246(3) Uani 1 1 d . . . . .
C34 C 0.73900(13) 0.47981(9) 0.94057(8) 0.0315(3) Uani 1 1 d . . . . .
H34 H 0.709241 0.428339 0.948108 0.038 Uiso 1 1 calc R U . . .
C35 C 0.77627(16) 0.50443(11) 1.01016(9) 0.0427(4) Uani 1 1 d . . . . .
H35A H 0.839718 0.472473 1.024450 0.064 Uiso 1 1 calc R U . . .
H35B H 0.715976 0.499357 1.044672 0.064 Uiso 1 1 calc R U . . .
H35C H 0.796994 0.557234 1.005905 0.064 Uiso 1 1 calc R U . . .
C36 C 0.64547(15) 0.53239(12) 0.91446(10) 0.0484(5) Uani 1 1 d . . . . .
H36A H 0.671573 0.583720 0.907357 0.073 Uiso 1 1 calc R U . . .
H36B H 0.584015 0.532463 0.948511 0.073 Uiso 1 1 calc R U . . .
H36C H 0.620858 0.514713 0.870765 0.073 Uiso 1 1 calc R U . . .
C37 C 0.92977(12) 0.34780(8) 0.73800(8) 0.0270(3) Uani 1 1 d . . . . .
H37 H 0.891203 0.303389 0.759144 0.032 Uiso 1 1 calc R U . . .
C38 C 1.04683(13) 0.32089(10) 0.71667(9) 0.0367(4) Uani 1 1 d . . . . .
H38A H 1.083059 0.361398 0.689870 0.055 Uiso 1 1 calc R U . . .
H38B H 1.043981 0.276529 0.688544 0.055 Uiso 1 1 calc R U . . .
H38C H 1.088378 0.307535 0.757944 0.055 Uiso 1 1 calc R U . . .
C39 C 0.86853(14) 0.37507(10) 0.67345(9) 0.0352(4) Uani 1 1 d . . . . .
H39A H 0.794616 0.394477 0.686961 0.053 Uiso 1 1 calc R U . . .
H39B H 0.862907 0.332844 0.643072 0.053 Uiso 1 1 calc R U . . .
H39C H 0.908957 0.415326 0.649095 0.053 Uiso 1 1 calc R U . . .
C40 C 0.18756(12) 0.60341(9) 0.56098(10) 0.0352(4) Uani 1 1 d . . . . .
H40A H 0.172930 0.632704 0.517556 0.042 Uiso 1 1 calc R U . . .
H40B H 0.175010 0.637150 0.600034 0.042 Uiso 1 1 calc R U . . .
C41 C 0.11453(13) 0.53656(10) 0.56920(10) 0.0379(4) Uani 1 1 d . . . . .
H41A H 0.041609 0.548407 0.549653 0.046 Uiso 1 1 calc R U . . .
H41B H 0.104544 0.519831 0.618197 0.046 Uiso 1 1 calc R U . . .
C42 C 0.17956(14) 0.47769(10) 0.52833(11) 0.0428(4) Uani 1 1 d . . . . .
H42A H 0.159268 0.425954 0.543376 0.051 Uiso 1 1 calc R U . . .
H42B H 0.168030 0.485308 0.478337 0.051 Uiso 1 1 calc R U . . .
C43 C 0.29644(13) 0.49168(9) 0.54516(10) 0.0367(4) Uani 1 1 d . . . . .
H43A H 0.318838 0.459844 0.585724 0.044 Uiso 1 1 calc R U . . .
H43B H 0.347008 0.479703 0.505660 0.044 Uiso 1 1 calc R U . . .
C44 C 0.31509(11) 0.73331(8) 0.65952(7) 0.0228(3) Uani 1 1 d . . . . .
C45 C 0.25152(12) 0.79035(8) 0.62488(8) 0.0280(3) Uani 1 1 d . . . . .
C46 C 0.14467(13) 0.80709(9) 0.65009(10) 0.0369(4) Uani 1 1 d . . . . .
H46 H 0.100779 0.844972 0.626850 0.044 Uiso 1 1 calc R U . . .
C47 C 0.10150(13) 0.76974(9) 0.70804(10) 0.0398(4) Uani 1 1 d . . . . .
H47 H 0.028497 0.781791 0.724186 0.048 Uiso 1 1 calc R U . . .
C48 C 0.16491(13) 0.71456(9) 0.74267(9) 0.0340(4) Uani 1 1 d . . . . .
H48 H 0.135268 0.689698 0.783011 0.041 Uiso 1 1 calc R U . . .
C49 C 0.27141(12) 0.69511(8) 0.71913(8) 0.0261(3) Uani 1 1 d . . . . .
C50 C 0.29362(13) 0.82918(9) 0.55841(9) 0.0326(3) Uani 1 1 d . . . . .
H50 H 0.375771 0.824552 0.557686 0.039 Uiso 1 1 calc R U . . .
C51 C 0.25556(16) 0.78951(11) 0.49576(10) 0.0453(4) Uani 1 1 d . . . . .
H51A H 0.283880 0.736923 0.497300 0.068 Uiso 1 1 calc R U . . .
H51B H 0.283407 0.815405 0.453508 0.068 Uiso 1 1 calc R U . . .
H51C H 0.175013 0.790788 0.496317 0.068 Uiso 1 1 calc R U . . .
C52 C 0.26061(15) 0.91356(10) 0.55297(11) 0.0464(5) Uani 1 1 d . . . . .
H52A H 0.180731 0.919877 0.549026 0.070 Uiso 1 1 calc R U . . .
H52B H 0.297316 0.936800 0.512147 0.070 Uiso 1 1 calc R U . . .
H52C H 0.282676 0.937952 0.594263 0.070 Uiso 1 1 calc R U . . .
C53 C 0.33893(13) 0.63223(9) 0.75528(8) 0.0296(3) Uani 1 1 d . . . . .
H53 H 0.416794 0.636132 0.737682 0.036 Uiso 1 1 calc R U . . .
C54 C 0.30164(15) 0.55489(9) 0.73736(9) 0.0385(4) Uani 1 1 d . . . . .
H54A H 0.226698 0.548073 0.756059 0.058 Uiso 1 1 calc R U . . .
H54B H 0.351298 0.515575 0.757311 0.058 Uiso 1 1 calc R U . . .
H54C H 0.302937 0.551227 0.687174 0.058 Uiso 1 1 calc R U . . .
C55 C 0.3385(2) 0.63816(12) 0.83327(10) 0.0544(5) Uani 1 1 d . . . . .
H55A H 0.362640 0.688038 0.844448 0.082 Uiso 1 1 calc R U . . .
H55B H 0.388762 0.598997 0.852908 0.082 Uiso 1 1 calc R U . . .
H55C H 0.263996 0.631258 0.852613 0.082 Uiso 1 1 calc R U . . .
C56 C 0.51207(11) 0.74172(7) 0.62139(7) 0.0200(3) Uani 1 1 d . . . . .
C57 C 0.60692(12) 0.86263(8) 0.62213(8) 0.0267(3) Uani 1 1 d . . . . .
H57 H 0.641895 0.838060 0.580940 0.032 Uiso 1 1 calc R U . . .
C58 C 0.70149(13) 0.88564(9) 0.66462(9) 0.0365(4) Uani 1 1 d . . . . .
H58A H 0.671990 0.911708 0.705207 0.055 Uiso 1 1 calc R U . . .
H58B H 0.748239 0.919521 0.636591 0.055 Uiso 1 1 calc R U . . .
H58C H 0.745082 0.840507 0.679405 0.055 Uiso 1 1 calc R U . . .
C59 C 0.54251(13) 0.93248(9) 0.59406(9) 0.0348(4) Uani 1 1 d . . . . .
H59A H 0.486837 0.916977 0.563068 0.052 Uiso 1 1 calc R U . . .
H59B H 0.593024 0.966071 0.568695 0.052 Uiso 1 1 calc R U . . .
H59C H 0.506391 0.959143 0.632424 0.052 Uiso 1 1 calc R U . . .
C60 C 0.48969(12) 0.81309(9) 0.72794(8) 0.0274(3) Uani 1 1 d . . . . .
H60 H 0.433184 0.773876 0.733944 0.033 Uiso 1 1 calc R U . . .
C61 C 0.57163(14) 0.79402(11) 0.78433(9) 0.0392(4) Uani 1 1 d . . . . .
H61A H 0.610799 0.745875 0.775087 0.059 Uiso 1 1 calc R U . . .
H61B H 0.532082 0.789951 0.829115 0.059 Uiso 1 1 calc R U . . .
H61C H 0.624543 0.834017 0.784969 0.059 Uiso 1 1 calc R U . . .
C62 C 0.42749(14) 0.88795(10) 0.74027(9) 0.0374(4) Uani 1 1 d . . . . .
H62A H 0.479631 0.928536 0.739546 0.056 Uiso 1 1 calc R U . . .
H62B H 0.388243 0.885101 0.785206 0.056 Uiso 1 1 calc R U . . .
H62C H 0.374579 0.898381 0.703986 0.056 Uiso 1 1 calc R U . . .
C63 C 0.69158(11) 0.71669(7) 0.56027(7) 0.0208(3) Uani 1 1 d . . . . .
C64 C 0.77217(11) 0.69076(8) 0.60735(7) 0.0233(3) Uani 1 1 d . . . . .
C65 C 0.88340(12) 0.69623(8) 0.58780(8) 0.0280(3) Uani 1 1 d . . . . .
H65 H 0.937551 0.679584 0.619583 0.034 Uiso 1 1 calc R U . . .
C66 C 0.91673(12) 0.72511(9) 0.52365(8) 0.0298(3) Uani 1 1 d . . . . .
H66 H 0.992726 0.728576 0.511610 0.036 Uiso 1 1 calc R U . . .
C67 C 0.83810(12) 0.74891(8) 0.47722(8) 0.0272(3) Uani 1 1 d . . . . .
H67 H 0.860852 0.767978 0.432774 0.033 Uiso 1 1 calc R U . . .
C68 C 0.72617(11) 0.74557(8) 0.49414(7) 0.0228(3) Uani 1 1 d . . . . .
C69 C 0.74319(12) 0.65116(8) 0.67606(8) 0.0269(3) Uani 1 1 d . . . . .
H69 H 0.662799 0.660354 0.686475 0.032 Uiso 1 1 calc R U . . .
C70 C 0.80679(14) 0.67890(10) 0.73592(8) 0.0341(4) Uani 1 1 d . . . . .
H70A H 0.884935 0.664319 0.729532 0.051 Uiso 1 1 calc R U . . .
H70B H 0.778134 0.656112 0.779413 0.051 Uiso 1 1 calc R U . . .
H70C H 0.797964 0.734010 0.737096 0.051 Uiso 1 1 calc R U . . .
C71 C 0.76634(13) 0.56594(9) 0.67111(9) 0.0332(3) Uani 1 1 d . . . . .
H71A H 0.725601 0.547387 0.633220 0.050 Uiso 1 1 calc R U . . .
H71B H 0.742937 0.540167 0.714460 0.050 Uiso 1 1 calc R U . . .
H71C H 0.845291 0.555770 0.662483 0.050 Uiso 1 1 calc R U . . .
C72 C 0.64378(12) 0.77466(8) 0.44131(8) 0.0271(3) Uani 1 1 d . . . . .
H72 H 0.568243 0.765792 0.461147 0.033 Uiso 1 1 calc R U . . .
C73 C 0.65240(16) 0.85971(9) 0.42576(9) 0.0387(4) Uani 1 1 d . . . . .
H73A H 0.641373 0.886646 0.468613 0.058 Uiso 1 1 calc R U . . .
H73B H 0.595975 0.877138 0.393444 0.058 Uiso 1 1 calc R U . . .
H73C H 0.725368 0.869710 0.405271 0.058 Uiso 1 1 calc R U . . .
C74 C 0.65842(14) 0.73211(10) 0.37458(8) 0.0337(4) Uani 1 1 d . . . . .
H74A H 0.729207 0.743839 0.351858 0.051 Uiso 1 1 calc R U . . .
H74B H 0.598772 0.747566 0.343905 0.051 Uiso 1 1 calc R U . . .
H74C H 0.656651 0.677668 0.385221 0.051 Uiso 1 1 calc R U . . .
C75 C 0.7832(3) -0.0722(2) 0.93793(18) 0.1022(11) Uani 1 1 d D . . . .
H75 H 0.763007 -0.023868 0.954849 0.123 Uiso 1 1 calc R U . . .
C76 C 0.7406(2) -0.13523(19) 0.96907(17) 0.0932(10) Uani 1 1 d D . . . .
H76 H 0.690053 -0.130403 1.007221 0.112 Uiso 1 1 calc R U . . .
C77 C 0.7696(2) -0.20520(17) 0.94623(17) 0.0908(10) Uani 1 1 d D . . . .
H77 H 0.743585 -0.248981 0.970335 0.109 Uiso 1 1 calc R U . . .
C78 C 0.8360(2) -0.21203(17) 0.88885(14) 0.0837(9) Uani 1 1 d D . . . .
H78 H 0.853052 -0.260136 0.870576 0.100 Uiso 1 1 calc R U . . .
C79 C 0.8778(3) -0.14794(17) 0.85783(13) 0.0860(9) Uani 1 1 d D . . . .
H79 H 0.924486 -0.152077 0.817776 0.103 Uiso 1 1 calc R U . . .
C80 C 0.8536(3) -0.07808(18) 0.88340(16) 0.0916(9) Uani 1 1 d D . . . .
H80 H 0.886204 -0.034524 0.862845 0.110 Uiso 1 1 calc R U . . .
C81 C 0.2216(2) 0.00865(12) 0.86536(12) 0.0606(6) Uani 1 1 d D . . . .
H81 H 0.235591 0.001449 0.912986 0.073 Uiso 1 1 calc R U . . .
C82 C 0.27671(18) 0.06151(12) 0.82634(13) 0.0592(6) Uani 1 1 d D . . . .
H82 H 0.329275 0.090736 0.846761 0.071 Uiso 1 1 calc R U . . .
C83 C 0.25643(18) 0.07249(13) 0.75801(12) 0.0572(5) Uani 1 1 d D . . . .
H83 H 0.295222 0.109150 0.730889 0.069 Uiso 1 1 calc R U . . .
C84 C 0.1804(2) 0.03082(13) 0.72845(11) 0.0598(6) Uani 1 1 d D . . . .
H84 H 0.165896 0.038794 0.680965 0.072 Uiso 1 1 calc R U . . .
C85 C 0.12505(19) -0.02258(12) 0.76764(12) 0.0575(5) Uani 1 1 d D . . . .
H85 H 0.072069 -0.051590 0.747376 0.069 Uiso 1 1 calc R U . . .
C86 C 0.14666(18) -0.03390(11) 0.83641(12) 0.0554(5) Uani 1 1 d D . . . .
H86 H 0.109411 -0.071267 0.863598 0.066 Uiso 1 1 calc R U . . .
C87 C 0.94287(13) 0.93669(9) 0.52179(10) 0.0372(4) Uani 1 1 d . . . . .
H87 H 0.903575 0.893454 0.536565 0.045 Uiso 1 1 calc R U . . .
C88 C 0.95837(14) 0.99299(10) 0.56707(10) 0.0380(4) Uani 1 1 d . . . . .
H88 H 0.930182 0.988334 0.613236 0.046 Uiso 1 1 calc R U . . .
C89 C 1.01504(14) 1.05622(10) 0.54508(10) 0.0384(4) Uani 1 1 d . . . . .
H89 H 1.025007 1.094967 0.576227 0.046 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 O5 2.0285(12) . ?
Mg1 N3 2.0582(13) . ?
Mg1 O2 2.0853(12) . ?
Mg1 N1 2.0997(14) . ?
Mg1 O1 2.1468(12) . ?
Mg1 C21 2.5278(16) . ?
O1 C1 1.2606(17) . ?
N1 C21 1.3416(18) . ?
N1 C9 1.4132(18) . ?
C1 C2 1.4384(19) . ?
C1 C4 1.465(2) . ?
Mg2 O3 1.9378(12) . ?
Mg2 O4 1.9535(12) 2_666 ?
Mg2 N4 2.0444(14) . ?
Mg2 N6 2.1596(13) . ?
Mg2 O6 2.1785(12) . ?
O2 C2 1.2616(17) . ?
N2 C21 1.3881(18) . ?
N2 C25 1.4845(18) . ?
N2 C22 1.4882(18) . ?
C2 C3 1.461(2) . ?
O3 C4 1.2484(17) . ?
N3 C21 1.3541(18) . ?
N3 C28 1.4209(18) . ?
C3 O4 1.2445(18) . ?
C3 C4 1.475(2) . ?
N4 C56 1.3526(18) . ?
N4 C44 1.4152(18) . ?
O5 C5 1.4496(18) . ?
O5 C8 1.4663(18) . ?
N5 C56 1.3950(18) . ?
N5 C57 1.4837(18) . ?
N5 C60 1.4841(19) . ?
C5 C6 1.506(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O6 C40 1.4518(18) . ?
O6 C43 1.4526(18) . ?
N6 C56 1.3384(18) . ?
N6 C63 1.4187(17) . ?
C6 C7 1.530(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.511(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.414(2) . ?
C9 C10 1.416(2) . ?
C10 C11 1.391(2) . ?
C10 C15 1.517(2) . ?
C11 C12 1.378(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(2) . ?
C13 H13 0.9500 . ?
C14 C18 1.520(2) . ?
C15 C17 1.529(3) . ?
C15 C16 1.534(3) . ?
C15 H15 1.0000 . ?
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 C19 1.512(3) . ?
C18 C20 1.520(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.507(2) . ?
C22 C24 1.525(2) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.523(2) . ?
C25 C27 1.524(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.413(2) . ?
C28 C33 1.414(2) . ?
C29 C30 1.393(2) . ?
C29 C34 1.518(2) . ?
C30 C31 1.382(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(2) . ?
C32 H32 0.9500 . ?
C33 C37 1.522(2) . ?
C34 C36 1.528(3) . ?
C34 C35 1.531(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.531(2) . ?
C37 C39 1.534(2) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.513(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.517(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.506(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.411(2) . ?
C44 C49 1.415(2) . ?
C45 C46 1.397(2) . ?
C45 C50 1.520(2) . ?
C46 C47 1.380(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(2) . ?
C48 H48 0.9500 . ?
C49 C53 1.520(2) . ?
C50 C51 1.529(3) . ?
C50 C52 1.533(2) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.523(2) . ?
C53 C55 1.524(2) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 C58 1.523(2) . ?
C57 C59 1.529(2) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C62 1.523(2) . ?
C60 C61 1.528(2) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.416(2) . ?
C63 C68 1.419(2) . ?
C64 C65 1.399(2) . ?
C64 C69 1.519(2) . ?
C65 C66 1.381(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.381(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.393(2) . ?
C67 H67 0.9500 . ?
C68 C72 1.522(2) . ?
C69 C71 1.532(2) . ?
C69 C70 1.532(2) . ?
C69 H69 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C74 1.529(2) . ?
C72 C73 1.533(2) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C80 1.342(3) . ?
C75 C76 1.362(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.364(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.358(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.373(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.371(3) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C86 1.362(3) . ?
C81 C82 1.364(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.365(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.368(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.373(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.377(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C89 1.382(3) 2_776 ?
C87 C88 1.383(2) . ?
C87 H87 0.9500 . ?
C88 C89 1.386(3) . ?
C88 H88 0.9500 . ?
C89 H89 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
O5 Mg1 N3 126.54(5) . . ?
O5 Mg1 O2 98.97(5) . . ?
N3 Mg1 O2 133.28(5) . . ?
O5 Mg1 N1 98.91(5) . . ?
N3 Mg1 N1 64.36(5) . . ?
O2 Mg1 N1 102.38(5) . . ?
O5 Mg1 O1 90.47(5) . . ?
N3 Mg1 O1 101.15(5) . . ?
O2 Mg1 O1 86.92(5) . . ?
N1 Mg1 O1 165.49(5) . . ?
O5 Mg1 C21 116.48(5) . . ?
N3 Mg1 C21 32.33(5) . . ?
O2 Mg1 C21 121.81(5) . . ?
N1 Mg1 C21 32.04(5) . . ?
O1 Mg1 C21 133.47(5) . . ?
C1 O1 Mg1 100.02(9) . . ?
C21 N1 C9 130.95(12) . . ?
C21 N1 Mg1 91.85(8) . . ?
C9 N1 Mg1 132.23(9) . . ?
O1 C1 C2 125.57(13) . . ?
O1 C1 C4 143.97(13) . . ?
C2 C1 C4 90.43(11) . . ?
O3 Mg2 O4 116.11(6) . 2_666 ?
O3 Mg2 N4 113.60(5) . . ?
O4 Mg2 N4 129.84(5) 2_666 . ?
O3 Mg2 N6 105.22(5) . . ?
O4 Mg2 N6 96.88(5) 2_666 . ?
N4 Mg2 N6 63.56(5) . . ?
O3 Mg2 O6 88.87(5) . . ?
O4 Mg2 O6 87.67(5) 2_666 . ?
N4 Mg2 O6 99.63(5) . . ?
N6 Mg2 O6 161.20(5) . . ?
C2 O2 Mg1 101.58(9) . . ?
C21 N2 C25 118.73(11) . . ?
C21 N2 C22 118.22(12) . . ?
C25 N2 C22 122.78(11) . . ?
O2 C2 C1 125.90(13) . . ?
O2 C2 C3 143.09(13) . . ?
C1 C2 C3 90.99(11) . . ?
C4 O3 Mg2 168.16(10) . . ?
C21 N3 C28 126.85(12) . . ?
C21 N3 Mg1 93.29(9) . . ?
C28 N3 Mg1 132.35(9) . . ?
O4 C3 C2 136.41(13) . . ?
O4 C3 C4 134.43(13) . . ?
C2 C3 C4 89.16(11) . . ?
C3 O4 Mg2 155.73(10) . 2_666 ?
C56 N4 C44 128.46(12) . . ?
C56 N4 Mg2 95.11(9) . . ?
C44 N4 Mg2 132.21(9) . . ?
O3 C4 C1 137.42(14) . . ?
O3 C4 C3 133.12(13) . . ?
C1 C4 C3 89.42(11) . . ?
C5 O5 C8 109.13(11) . . ?
C5 O5 Mg1 127.69(9) . . ?
C8 O5 Mg1 121.00(9) . . ?
C56 N5 C57 119.04(12) . . ?
C56 N5 C60 118.42(12) . . ?
C57 N5 C60 122.52(11) . . ?
O5 C5 C6 103.62(13) . . ?
O5 C5 H5A 111.0 . . ?
C6 C5 H5A 111.0 . . ?
O5 C5 H5B 111.0 . . ?
C6 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
C40 O6 C43 108.74(11) . . ?
C40 O6 Mg2 130.87(9) . . ?
C43 O6 Mg2 119.75(9) . . ?
C56 N6 C63 128.14(12) . . ?
C56 N6 Mg2 90.46(8) . . ?
C63 N6 Mg2 138.32(9) . . ?
C5 C6 C7 101.52(14) . . ?
C5 C6 H6A 111.5 . . ?
C7 C6 H6A 111.5 . . ?
C5 C6 H6B 111.5 . . ?
C7 C6 H6B 111.5 . . ?
H6A C6 H6B 109.3 . . ?
C8 C7 C6 103.52(13) . . ?
C8 C7 H7A 111.1 . . ?
C6 C7 H7A 111.1 . . ?
C8 C7 H7B 111.1 . . ?
C6 C7 H7B 111.1 . . ?
H7A C7 H7B 109.0 . . ?
O5 C8 C7 105.59(13) . . ?
O5 C8 H8A 110.6 . . ?
C7 C8 H8A 110.6 . . ?
O5 C8 H8B 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.8 . . ?
N1 C9 C14 123.37(13) . . ?
N1 C9 C10 116.46(12) . . ?
C14 C9 C10 119.46(13) . . ?
C11 C10 C9 119.32(14) . . ?
C11 C10 C15 118.98(14) . . ?
C9 C10 C15 121.69(13) . . ?
C12 C11 C10 121.33(16) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 119.47(15) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 121.79(15) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C9 118.53(14) . . ?
C13 C14 C18 119.25(14) . . ?
C9 C14 C18 122.17(13) . . ?
C10 C15 C17 111.74(15) . . ?
C10 C15 C16 110.86(15) . . ?
C17 C15 C16 110.61(15) . . ?
C10 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
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 . . ?
C19 C18 C20 109.48(16) . . ?
C19 C18 C14 112.77(14) . . ?
C20 C18 C14 112.65(13) . . ?
C19 C18 H18 107.2 . . ?
C20 C18 H18 107.2 . . ?
C14 C18 H18 107.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 N3 110.49(12) . . ?
N1 C21 N2 124.56(12) . . ?
N3 C21 N2 124.95(12) . . ?
N1 C21 Mg1 56.12(7) . . ?
N3 C21 Mg1 54.38(7) . . ?
N2 C21 Mg1 179.08(10) . . ?
N2 C22 C23 113.33(13) . . ?
N2 C22 C24 114.73(14) . . ?
C23 C22 C24 110.13(15) . . ?
N2 C22 H22 106.0 . . ?
C23 C22 H22 106.0 . . ?
C24 C22 H22 106.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 114.96(13) . . ?
N2 C25 C27 114.14(13) . . ?
C26 C25 C27 110.37(13) . . ?
N2 C25 H25 105.5 . . ?
C26 C25 H25 105.5 . . ?
C27 C25 H25 105.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 119.90(13) . . ?
C29 C28 N3 118.37(13) . . ?
C33 C28 N3 121.44(13) . . ?
C30 C29 C28 119.14(14) . . ?
C30 C29 C34 120.33(14) . . ?
C28 C29 C34 120.53(13) . . ?
C31 C30 C29 121.09(15) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 119.74(14) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 121.43(15) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C28 118.59(14) . . ?
C32 C33 C37 119.88(14) . . ?
C28 C33 C37 121.37(13) . . ?
C29 C34 C36 110.47(14) . . ?
C29 C34 C35 113.40(14) . . ?
C36 C34 C35 110.60(14) . . ?
C29 C34 H34 107.4 . . ?
C36 C34 H34 107.4 . . ?
C35 C34 H34 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 C38 113.86(13) . . ?
C33 C37 C39 110.30(12) . . ?
C38 C37 C39 109.09(13) . . ?
C33 C37 H37 107.8 . . ?
C38 C37 H37 107.8 . . ?
C39 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O6 C40 C41 105.24(13) . . ?
O6 C40 H40A 110.7 . . ?
C41 C40 H40A 110.7 . . ?
O6 C40 H40B 110.7 . . ?
C41 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
C40 C41 C42 101.87(13) . . ?
C40 C41 H41A 111.4 . . ?
C42 C41 H41A 111.4 . . ?
C40 C41 H41B 111.4 . . ?
C42 C41 H41B 111.4 . . ?
H41A C41 H41B 109.3 . . ?
C43 C42 C41 102.52(13) . . ?
C43 C42 H42A 111.3 . . ?
C41 C42 H42A 111.3 . . ?
C43 C42 H42B 111.3 . . ?
C41 C42 H42B 111.3 . . ?
H42A C42 H42B 109.2 . . ?
O6 C43 C42 106.42(13) . . ?
O6 C43 H43A 110.4 . . ?
C42 C43 H43A 110.4 . . ?
O6 C43 H43B 110.4 . . ?
C42 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C45 C44 C49 120.26(13) . . ?
C45 C44 N4 121.79(13) . . ?
C49 C44 N4 117.43(13) . . ?
C46 C45 C44 118.56(14) . . ?
C46 C45 C50 119.83(14) . . ?
C44 C45 C50 121.45(13) . . ?
C47 C46 C45 121.40(16) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 119.89(15) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C49 120.95(15) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C48 C49 C44 118.94(15) . . ?
C48 C49 C53 120.87(14) . . ?
C44 C49 C53 120.16(13) . . ?
C45 C50 C51 110.75(13) . . ?
C45 C50 C52 113.11(15) . . ?
C51 C50 C52 110.23(15) . . ?
C45 C50 H50 107.5 . . ?
C51 C50 H50 107.5 . . ?
C52 C50 H50 107.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 C54 111.20(13) . . ?
C49 C53 C55 113.57(14) . . ?
C54 C53 C55 109.89(14) . . ?
C49 C53 H53 107.3 . . ?
C54 C53 H53 107.3 . . ?
C55 C53 H53 107.3 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 N4 110.88(12) . . ?
N6 C56 N5 125.64(12) . . ?
N4 C56 N5 123.48(12) . . ?
N5 C57 C58 114.27(13) . . ?
N5 C57 C59 113.88(12) . . ?
C58 C57 C59 110.48(13) . . ?
N5 C57 H57 105.8 . . ?
C58 C57 H57 105.8 . . ?
C59 C57 H57 105.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N5 C60 C62 114.87(13) . . ?
N5 C60 C61 113.97(13) . . ?
C62 C60 C61 111.07(13) . . ?
N5 C60 H60 105.3 . . ?
C62 C60 H60 105.3 . . ?
C61 C60 H60 105.3 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 N6 122.72(13) . . ?
C64 C63 C68 118.97(12) . . ?
N6 C63 C68 118.02(12) . . ?
C65 C64 C63 118.94(14) . . ?
C65 C64 C69 118.23(13) . . ?
C63 C64 C69 122.63(12) . . ?
C66 C65 C64 121.90(14) . . ?
C66 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
C65 C66 C67 119.13(14) . . ?
C65 C66 H66 120.4 . . ?
C67 C66 H66 120.4 . . ?
C66 C67 C68 121.46(14) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 H67 119.3 . . ?
C67 C68 C63 119.58(14) . . ?
C67 C68 C72 118.84(13) . . ?
C63 C68 C72 121.57(12) . . ?
C64 C69 C71 109.60(13) . . ?
C64 C69 C70 113.30(13) . . ?
C71 C69 C70 108.65(13) . . ?
C64 C69 H69 108.4 . . ?
C71 C69 H69 108.4 . . ?
C70 C69 H69 108.4 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 C74 111.38(13) . . ?
C68 C72 C73 111.46(13) . . ?
C74 C72 C73 109.97(13) . . ?
C68 C72 H72 108.0 . . ?
C74 C72 H72 108.0 . . ?
C73 C72 H72 108.0 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C80 C75 C76 120.2(3) . . ?
C80 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C75 C76 C77 120.9(3) . . ?
C75 C76 H76 119.6 . . ?
C77 C76 H76 119.6 . . ?
C78 C77 C76 119.7(3) . . ?
C78 C77 H77 120.1 . . ?
C76 C77 H77 120.1 . . ?
C77 C78 C79 118.6(3) . . ?
C77 C78 H78 120.7 . . ?
C79 C78 H78 120.7 . . ?
C80 C79 C78 121.4(3) . . ?
C80 C79 H79 119.3 . . ?
C78 C79 H79 119.3 . . ?
C75 C80 C79 119.0(3) . . ?
C75 C80 H80 120.5 . . ?
C79 C80 H80 120.5 . . ?
C86 C81 C82 120.4(2) . . ?
C86 C81 H81 119.8 . . ?
C82 C81 H81 119.8 . . ?
C81 C82 C83 120.1(2) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C84 120.2(2) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C83 C84 C85 119.8(2) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C84 C85 C86 119.7(2) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C81 C86 C85 119.8(2) . . ?
C81 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
C89 C87 C88 119.51(16) 2_776 . ?
C89 C87 H87 120.2 2_776 . ?
C88 C87 H87 120.2 . . ?
C87 C88 C89 119.99(17) . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C87 C89 C88 120.49(16) 2_776 . ?
C87 C89 H89 119.8 2_776 . ?
C88 C89 H89 119.8 . . ?

_refine_diff_density_max         0.729
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.042



# start Validation Reply Form
_vrf_PLAT910_Cj1566              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 24 Note
RESPONSE: This arises due to hardware constrainsts of the diffractometer
used for the difrraction experiment.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Cj1565
_database_code_depnum_ccdc_archive 'CCDC 2250283'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81 H102 Mg2 Mo N6 O9'
_chemical_formula_weight         1448.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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                   13.040(3)
_cell_length_b                   48.660(10)
_cell_length_c                   13.390(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.04(3)
_cell_angle_gamma                90
_cell_volume                     7819(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15187
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      25.99

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    0.242
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9824
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_process_details   XDS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7109
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            542177
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.918
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.248
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15187
_reflns_number_gt                11800
_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       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_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)+(0.0654P)²+3.6312P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15187
_refine_ls_number_parameters     917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1256
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
Mo1 Mo 0.64233(2) 0.62090(2) 0.60346(2) 0.04732(8) Uani 1 1 d . . . . .
Mg1 Mg 0.11293(7) 0.58663(2) 0.24147(6) 0.04134(18) Uani 1 1 d . . . . .
O1 O 0.23724(14) 0.61095(3) 0.32763(13) 0.0459(4) Uani 1 1 d . . . . .
N1 N -0.04506(18) 0.63188(4) 0.08024(16) 0.0466(5) Uani 1 1 d . . . . .
C1 C 0.2603(2) 0.63492(5) 0.36231(19) 0.0432(5) Uani 1 1 d . . . . .
Mg2 Mg 0.26672(7) 0.69023(2) 0.40539(6) 0.04269(19) Uani 1 1 d . . . . .
O2 O 0.19724(14) 0.65550(3) 0.33159(13) 0.0456(4) Uani 1 1 d . . . . .
N2 N -0.13073(18) 0.61699(4) 0.17523(17) 0.0482(5) Uani 1 1 d . . . . .
C2 C 0.3778(2) 0.64047(5) 0.44989(19) 0.0427(5) Uani 1 1 d . . . . .
O3 O 0.39587(14) 0.66558(3) 0.47784(13) 0.0452(4) Uani 1 1 d . . . . .
N3 N 0.11307(17) 0.55350(4) 0.33519(15) 0.0430(4) Uani 1 1 d . . . . .
C3 C 0.4534(2) 0.61927(5) 0.4914(2) 0.0463(6) Uani 1 1 d . . . . .
O4 O 0.41765(17) 0.57008(4) 0.44386(18) 0.0712(6) Uani 1 1 d . . . . .
N4 N 0.17362(17) 0.56454(4) 0.14639(15) 0.0415(4) Uani 1 1 d . . . . .
C4 C 0.4268(2) 0.59347(6) 0.4606(2) 0.0534(6) Uani 1 1 d . . . . .
O5 O 0.6080(2) 0.61150(5) 0.82411(18) 0.0702(6) Uani 1 1 d . . . . .
N5 N 0.21610(17) 0.71332(4) 0.50382(16) 0.0438(5) Uani 1 1 d . . . . .
C5 C 0.6162(2) 0.61508(6) 0.7435(2) 0.0547(7) Uani 1 1 d . . . . .
O6 O 0.62650(18) 0.68577(4) 0.62987(18) 0.0690(6) Uani 1 1 d . . . . .
N6 N 0.27730(17) 0.72210(4) 0.31301(16) 0.0431(4) Uani 1 1 d . . . . .
C6 C 0.6260(2) 0.66268(6) 0.6155(2) 0.0536(6) Uani 1 1 d . . . . .
O7 O 0.6894(2) 0.62698(5) 0.3889(2) 0.0802(7) Uani 1 1 d . . . . .
C7 C 0.6712(2) 0.62512(6) 0.4653(3) 0.0582(7) Uani 1 1 d . . . . .
O8 O 0.68409(18) 0.55660(4) 0.60173(18) 0.0677(5) Uani 1 1 d . . . . .
C8 C 0.6672(2) 0.57981(6) 0.6006(2) 0.0541(6) Uani 1 1 d . . . . .
O9 O 0.89565(18) 0.63229(5) 0.73589(19) 0.0756(6) Uani 1 1 d . . . . .
C9 C 0.8022(2) 0.62714(6) 0.6878(2) 0.0573(7) Uani 1 1 d . . . . .
C10 C -0.0329(2) 0.61419(5) 0.1631(2) 0.0453(6) Uani 1 1 d . . . . .
C11 C -0.1581(3) 0.60347(6) 0.2595(2) 0.0594(7) Uani 1 1 d . . . . .
H11A H -0.098514 0.590596 0.299937 0.089 Uiso 1 1 calc R U . . .
H11B H -0.228462 0.593439 0.225603 0.089 Uiso 1 1 calc R U . . .
H11C H -0.165612 0.617350 0.309235 0.089 Uiso 1 1 calc R U . . .
C12 C -0.3151(2) 0.64227(7) 0.0987(3) 0.0670(8) Uani 1 1 d . . . . .
H12A H -0.348151 0.656920 0.045531 0.100 Uiso 1 1 calc R U . . .
H12B H -0.308930 0.648425 0.170460 0.100 Uiso 1 1 calc R U . . .
H12C H -0.362414 0.625879 0.077457 0.100 Uiso 1 1 calc R U . . .
C13 C -0.2022(2) 0.63554(5) 0.1025(2) 0.0510(6) Uani 1 1 d . . . . .
C14 C -0.1479(2) 0.64495(5) 0.0413(2) 0.0500(6) Uani 1 1 d . . . . .
C15 C -0.1826(2) 0.66460(6) -0.0506(2) 0.0585(7) Uani 1 1 d . . . . .
H15A H -0.259497 0.670452 -0.067710 0.088 Uiso 1 1 calc R U . . .
H15B H -0.177760 0.655666 -0.114220 0.088 Uiso 1 1 calc R U . . .
H15C H -0.133316 0.680661 -0.030592 0.088 Uiso 1 1 calc R U . . .
C16 C 0.0410(2) 0.63735(5) 0.0385(2) 0.0517(6) Uani 1 1 d . . . . .
H16A H 0.108688 0.627113 0.081380 0.078 Uiso 1 1 calc R U . . .
H16B H 0.057591 0.657070 0.043589 0.078 Uiso 1 1 calc R U . . .
H16C H 0.014470 0.631548 -0.037565 0.078 Uiso 1 1 calc R U . . .
C17 C 0.1962(2) 0.51076(5) 0.4314(2) 0.0512(6) Uani 1 1 d . . . . .
H17A H 0.218773 0.520133 0.501530 0.077 Uiso 1 1 calc R U . . .
H17B H 0.254702 0.497872 0.433351 0.077 Uiso 1 1 calc R U . . .
H17C H 0.126743 0.500664 0.416693 0.077 Uiso 1 1 calc R U . . .
C18 C 0.1781(2) 0.53178(5) 0.34266(19) 0.0438(5) Uani 1 1 d . . . . .
C19 C 0.2316(2) 0.52643(5) 0.27242(19) 0.0440(5) Uani 1 1 d . . . . .
H19 H 0.281290 0.511228 0.291968 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2228(2) 0.54023(5) 0.17692(19) 0.0427(5) Uani 1 1 d . . . . .
C21 C 0.2712(2) 0.52548(5) 0.1061(2) 0.0497(6) Uani 1 1 d . . . . .
H21A H 0.211812 0.521646 0.035158 0.074 Uiso 1 1 calc R U . . .
H21B H 0.305047 0.508155 0.140687 0.074 Uiso 1 1 calc R U . . .
H21C H 0.328070 0.537072 0.096396 0.074 Uiso 1 1 calc R U . . .
C22 C 0.0451(2) 0.55350(5) 0.3979(2) 0.0467(6) Uani 1 1 d . . . . .
C23 C -0.0532(2) 0.53768(5) 0.3623(2) 0.0498(6) Uani 1 1 d . . . . .
C24 C -0.1250(2) 0.54044(6) 0.4160(2) 0.0565(7) Uani 1 1 d . . . . .
H24 H -0.191853 0.530017 0.392518 0.068 Uiso 1 1 calc R U . . .
C25 C -0.1001(3) 0.55826(6) 0.5037(2) 0.0601(7) Uani 1 1 d . . . . .
H25 H -0.150549 0.560244 0.538603 0.072 Uiso 1 1 calc R U . . .
C26 C -0.0023(2) 0.57298(6) 0.5397(2) 0.0559(7) Uani 1 1 d . . . . .
H26 H 0.014545 0.584858 0.600341 0.067 Uiso 1 1 calc R U . . .
C27 C 0.0727(2) 0.57083(5) 0.4888(2) 0.0482(6) Uani 1 1 d . . . . .
C28 C -0.0849(2) 0.51878(5) 0.2640(2) 0.0528(6) Uani 1 1 d . . . . .
H28 H -0.015762 0.515158 0.250671 0.063 Uiso 1 1 calc R U . . .
C29 C -0.1689(3) 0.53284(6) 0.1623(2) 0.0609(7) Uani 1 1 d . . . . .
H29A H -0.236893 0.537185 0.173820 0.091 Uiso 1 1 calc R U . . .
H29B H -0.187188 0.520479 0.099952 0.091 Uiso 1 1 calc R U . . .
H29C H -0.136425 0.549823 0.148330 0.091 Uiso 1 1 calc R U . . .
C30 C -0.1298(3) 0.49085(6) 0.2830(3) 0.0637(8) Uani 1 1 d . . . . .
H30A H -0.077139 0.482770 0.350732 0.095 Uiso 1 1 calc R U . . .
H30B H -0.138638 0.478495 0.222386 0.095 Uiso 1 1 calc R U . . .
H30C H -0.202067 0.493510 0.288077 0.095 Uiso 1 1 calc R U . . .
C31 C 0.1808(2) 0.58693(5) 0.5327(2) 0.0511(6) Uani 1 1 d . . . . .
H31 H 0.217767 0.584714 0.480371 0.061 Uiso 1 1 calc R U . . .
C32 C 0.2603(3) 0.57557(6) 0.6427(2) 0.0626(7) Uani 1 1 d . . . . .
H32A H 0.223960 0.576211 0.694346 0.094 Uiso 1 1 calc R U . . .
H32B H 0.328294 0.586734 0.670240 0.094 Uiso 1 1 calc R U . . .
H32C H 0.279594 0.556513 0.633855 0.094 Uiso 1 1 calc R U . . .
C33 C 0.1601(3) 0.61776(6) 0.5411(2) 0.0592(7) Uani 1 1 d . . . . .
H33A H 0.110258 0.624694 0.469892 0.089 Uiso 1 1 calc R U . . .
H33B H 0.231185 0.627649 0.565219 0.089 Uiso 1 1 calc R U . . .
H33C H 0.125723 0.620614 0.593567 0.089 Uiso 1 1 calc R U . . .
C34 C 0.1659(2) 0.57564(5) 0.04396(19) 0.0440(5) Uani 1 1 d . . . . .
C35 C 0.2516(2) 0.59268(5) 0.0399(2) 0.0487(6) Uani 1 1 d . . . . .
C36 C 0.2374(2) 0.60460(6) -0.0592(2) 0.0551(6) Uani 1 1 d . . . . .
H36 H 0.293903 0.616308 -0.063402 0.066 Uiso 1 1 calc R U . . .
C37 C 0.1430(3) 0.59980(6) -0.1516(2) 0.0583(7) Uani 1 1 d . . . . .
H37 H 0.135212 0.608074 -0.218456 0.070 Uiso 1 1 calc R U . . .
C38 C 0.0602(3) 0.58296(5) -0.1465(2) 0.0541(7) Uani 1 1 d . . . . .
H38 H -0.004106 0.579595 -0.210535 0.065 Uiso 1 1 calc R U . . .
C39 C 0.0687(2) 0.57076(5) -0.0494(2) 0.0477(6) Uani 1 1 d . . . . .
C40 C 0.3568(2) 0.59894(6) 0.1395(2) 0.0551(6) Uani 1 1 d . . . . .
H40 H 0.349683 0.589793 0.203407 0.066 Uiso 1 1 calc R U . . .
C41 C 0.4611(3) 0.58747(7) 0.1280(3) 0.0749(9) Uani 1 1 d . . . . .
H41A H 0.455042 0.567438 0.120364 0.112 Uiso 1 1 calc R U . . .
H41B H 0.527191 0.592207 0.192595 0.112 Uiso 1 1 calc R U . . .
H41C H 0.467863 0.595433 0.063588 0.112 Uiso 1 1 calc R U . . .
C42 C 0.3721(3) 0.62968(6) 0.1632(2) 0.0623(7) Uani 1 1 d . . . . .
H42A H 0.433929 0.632614 0.233313 0.093 Uiso 1 1 calc R U . . .
H42B H 0.303535 0.637357 0.165405 0.093 Uiso 1 1 calc R U . . .
H42C H 0.388585 0.638812 0.105914 0.093 Uiso 1 1 calc R U . . .
C43 C -0.0261(2) 0.55288(5) -0.0477(2) 0.0517(6) Uani 1 1 d . . . . .
H43 H -0.006810 0.546784 0.028887 0.062 Uiso 1 1 calc R U . . .
C44 C -0.1368(2) 0.56861(6) -0.0845(2) 0.0599(7) Uani 1 1 d . . . . .
H44A H -0.128256 0.584565 -0.037216 0.090 Uiso 1 1 calc R U . . .
H44B H -0.194940 0.556496 -0.080196 0.090 Uiso 1 1 calc R U . . .
H44C H -0.157739 0.574819 -0.159501 0.090 Uiso 1 1 calc R U . . .
C45 C -0.0400(3) 0.52718(6) -0.1174(3) 0.0656(8) Uani 1 1 d . . . . .
H45A H -0.059236 0.532583 -0.193067 0.098 Uiso 1 1 calc R U . . .
H45B H -0.099606 0.515695 -0.112490 0.098 Uiso 1 1 calc R U . . .
H45C H 0.029934 0.516781 -0.091252 0.098 Uiso 1 1 calc R U . . .
C46 C 0.1759(2) 0.75700(5) 0.5744(2) 0.0550(7) Uani 1 1 d . . . . .
H46A H 0.094485 0.758455 0.541509 0.083 Uiso 1 1 calc R U . . .
H46B H 0.208680 0.775442 0.584830 0.083 Uiso 1 1 calc R U . . .
H46C H 0.198773 0.747712 0.644700 0.083 Uiso 1 1 calc R U . . .
C47 C 0.2158(2) 0.74063(5) 0.5003(2) 0.0459(6) Uani 1 1 d . . . . .
C48 C 0.2492(2) 0.75631(5) 0.4301(2) 0.0466(6) Uani 1 1 d . . . . .
H48 H 0.252852 0.775557 0.443005 0.056 Uiso 1 1 calc R U . . .
C49 C 0.2780(2) 0.74813(5) 0.3441(2) 0.0444(5) Uani 1 1 d . . . . .
C50 C 0.3127(2) 0.77095(5) 0.2868(2) 0.0496(6) Uani 1 1 d . . . . .
H50A H 0.393006 0.774137 0.323629 0.074 Uiso 1 1 calc R U . . .
H50B H 0.272358 0.787827 0.288538 0.074 Uiso 1 1 calc R U . . .
H50C H 0.295025 0.765644 0.211311 0.074 Uiso 1 1 calc R U . . .
C51 C 0.1783(2) 0.69957(5) 0.5788(2) 0.0453(5) Uani 1 1 d . . . . .
C52 C 0.0630(2) 0.69542(5) 0.5510(2) 0.0493(6) Uani 1 1 d . . . . .
C53 C 0.0299(2) 0.68135(5) 0.6235(2) 0.0548(6) Uani 1 1 d . . . . .
H53 H -0.047280 0.678581 0.606076 0.066 Uiso 1 1 calc R U . . .
C54 C 0.1064(3) 0.67128(6) 0.7203(2) 0.0557(7) Uani 1 1 d . . . . .
H54 H 0.081940 0.661913 0.769174 0.067 Uiso 1 1 calc R U . . .
C55 C 0.2189(2) 0.67491(5) 0.7456(2) 0.0537(6) Uani 1 1 d . . . . .
H55 H 0.271244 0.667485 0.811393 0.064 Uiso 1 1 calc R U . . .
C56 C 0.2575(2) 0.68924(5) 0.6768(2) 0.0474(6) Uani 1 1 d . . . . .
C57 C -0.0246(2) 0.70509(6) 0.4436(2) 0.0572(7) Uani 1 1 d . . . . .
H57 H 0.013153 0.717162 0.407904 0.069 Uiso 1 1 calc R U . . .
C58 C -0.1163(3) 0.72217(7) 0.4600(3) 0.0739(9) Uani 1 1 d . . . . .
H58A H -0.157229 0.710528 0.491482 0.111 Uiso 1 1 calc R U . . .
H58B H -0.167730 0.729321 0.389849 0.111 Uiso 1 1 calc R U . . .
H58C H -0.082124 0.737537 0.509119 0.111 Uiso 1 1 calc R U . . .
C59 C -0.0747(3) 0.68056(7) 0.3684(3) 0.0688(8) Uani 1 1 d . . . . .
H59A H -0.015641 0.670948 0.354294 0.103 Uiso 1 1 calc R U . . .
H59B H -0.131142 0.687128 0.299650 0.103 Uiso 1 1 calc R U . . .
H59C H -0.109246 0.667933 0.403041 0.103 Uiso 1 1 calc R U . . .
C60 C 0.3822(2) 0.69397(6) 0.7096(2) 0.0536(6) Uani 1 1 d . . . . .
H60 H 0.395398 0.696742 0.641551 0.064 Uiso 1 1 calc R U . . .
C61 C 0.4521(3) 0.66955(7) 0.7692(3) 0.0724(9) Uani 1 1 d . . . . .
H61A H 0.530199 0.672696 0.780893 0.109 Uiso 1 1 calc R U . . .
H61B H 0.425131 0.652867 0.725829 0.109 Uiso 1 1 calc R U . . .
H61C H 0.446065 0.667334 0.839488 0.109 Uiso 1 1 calc R U . . .
C62 C 0.4208(3) 0.72008(7) 0.7784(3) 0.0668(8) Uani 1 1 d . . . . .
H62A H 0.402205 0.718701 0.842390 0.100 Uiso 1 1 calc R U . . .
H62B H 0.383204 0.736098 0.735160 0.100 Uiso 1 1 calc R U . . .
H62C H 0.501576 0.722123 0.801529 0.100 Uiso 1 1 calc R U . . .
C63 C 0.2930(2) 0.71593(5) 0.21422(19) 0.0456(6) Uani 1 1 d . . . . .
C64 C 0.4003(2) 0.71143(5) 0.2172(2) 0.0487(6) Uani 1 1 d . . . . .
C65 C 0.4118(3) 0.70369(5) 0.1218(2) 0.0562(7) Uani 1 1 d . . . . .
H65 H 0.484107 0.700660 0.122624 0.067 Uiso 1 1 calc R U . . .
C66 C 0.3201(3) 0.70040(6) 0.0267(2) 0.0614(8) Uani 1 1 d . . . . .
H66 H 0.329276 0.695074 -0.037563 0.074 Uiso 1 1 calc R U . . .
C67 C 0.2152(3) 0.70478(6) 0.0243(2) 0.0578(7) Uani 1 1 d . . . . .
H67 H 0.152640 0.702352 -0.042120 0.069 Uiso 1 1 calc R U . . .
C68 C 0.1979(2) 0.71271(5) 0.1166(2) 0.0504(6) Uani 1 1 d . . . . .
C69 C 0.5047(2) 0.71551(6) 0.3200(2) 0.0519(6) Uani 1 1 d . . . . .
H69 H 0.480466 0.720870 0.379507 0.062 Uiso 1 1 calc R U . . .
C70 C 0.5720(2) 0.68878(6) 0.3542(3) 0.0618(7) Uani 1 1 d . . . . .
H70A H 0.593777 0.682572 0.295718 0.093 Uiso 1 1 calc R U . . .
H70B H 0.526168 0.674634 0.368849 0.093 Uiso 1 1 calc R U . . .
H70C H 0.638854 0.692080 0.419944 0.093 Uiso 1 1 calc R U . . .
C71 C 0.5776(2) 0.73856(6) 0.3070(2) 0.0602(7) Uani 1 1 d . . . . .
H71A H 0.611655 0.732697 0.256967 0.090 Uiso 1 1 calc R U . . .
H71B H 0.636277 0.742884 0.377827 0.090 Uiso 1 1 calc R U . . .
H71C H 0.531862 0.754934 0.277944 0.090 Uiso 1 1 calc R U . . .
C72 C 0.0786(2) 0.71934(5) 0.1017(2) 0.0554(7) Uani 1 1 d . . . . .
H72 H 0.030948 0.712279 0.027892 0.066 Uiso 1 1 calc R U . . .
C73 C 0.0577(3) 0.75024(6) 0.0967(2) 0.0601(7) Uani 1 1 d . . . . .
H73A H 0.095658 0.758187 0.169164 0.090 Uiso 1 1 calc R U . . .
H73B H -0.022574 0.753706 0.071262 0.090 Uiso 1 1 calc R U . . .
H73C H 0.086481 0.758677 0.046446 0.090 Uiso 1 1 calc R U . . .
C74 C 0.0334(2) 0.70577(6) 0.1786(2) 0.0565(7) Uani 1 1 d . . . . .
H74A H 0.062271 0.715373 0.248529 0.085 Uiso 1 1 calc R U . . .
H74B H 0.056931 0.686498 0.189483 0.085 Uiso 1 1 calc R U . . .
H74C H -0.048218 0.706719 0.147336 0.085 Uiso 1 1 calc R U . . .
C75 C 0.4835(3) 0.52760(9) 0.8207(3) 0.0919(12) Uani 1 1 d . . . . .
C76 C 0.5146(3) 0.53365(8) 0.7342(3) 0.0790(10) Uani 1 1 d . . . . .
H76 H 0.543833 0.551251 0.729439 0.095 Uiso 1 1 calc R U . . .
C77 C 0.5028(3) 0.51436(8) 0.6571(3) 0.0816(10) Uani 1 1 d . . . . .
H77 H 0.523727 0.518944 0.598678 0.098 Uiso 1 1 calc R U . . .
C78 C 0.4608(3) 0.48782(9) 0.6602(4) 0.0944(12) Uani 1 1 d . . . . .
H78 H 0.454313 0.474387 0.606600 0.113 Uiso 1 1 calc R U . . .
C79 C 0.4306(3) 0.48263(10) 0.7435(4) 0.1017(14) Uani 1 1 d . . . . .
H79 H 0.400582 0.465034 0.747052 0.122 Uiso 1 1 calc R U . . .
C80 C 0.4405(3) 0.50122(9) 0.8233(4) 0.0851(11) Uani 1 1 d . . . . .
H80 H 0.418275 0.496315 0.880590 0.102 Uiso 1 1 calc R U . . .
C81 C 0.4933(5) 0.54815(10) 0.9015(4) 0.1168(16) Uani 1 1 d . . . . .
H81A H 0.559191 0.559539 0.913901 0.175 Uiso 1 1 calc R U . . .
H81B H 0.500878 0.539132 0.969483 0.175 Uiso 1 1 calc R U . . .
H81C H 0.426593 0.559761 0.876111 0.175 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
Mo1 C9 1.968(3) . ?
Mo1 C8 2.028(3) . ?
Mo1 C7 2.038(3) . ?
Mo1 C5 2.053(3) . ?
Mo1 C6 2.057(3) . ?
Mo1 C3 2.331(3) . ?
Mg1 O1 1.9737(19) . ?
Mg1 N3 2.042(2) . ?
Mg1 N4 2.047(2) . ?
Mg1 C10 2.226(3) . ?
O1 C1 1.248(3) . ?
N1 C10 1.363(3) . ?
N1 C14 1.388(3) . ?
N1 C16 1.461(3) . ?
C1 O2 1.258(3) . ?
C1 C2 1.546(3) . ?
Mg2 O3 1.9842(19) . ?
Mg2 O2 1.9882(18) . ?
Mg2 N6 2.022(2) . ?
Mg2 N5 2.029(2) . ?
N2 C10 1.355(3) . ?
N2 C13 1.386(3) . ?
N2 C11 1.466(3) . ?
C2 O3 1.273(3) . ?
C2 C3 1.384(3) . ?
N3 C18 1.334(3) . ?
N3 C22 1.440(3) . ?
C3 C4 1.325(4) . ?
O4 C4 1.157(3) . ?
N4 C20 1.332(3) . ?
N4 C34 1.441(3) . ?
O5 C5 1.139(3) . ?
N5 C47 1.330(3) . ?
N5 C51 1.444(3) . ?
O6 C6 1.140(3) . ?
N6 C49 1.332(3) . ?
N6 C63 1.447(3) . ?
O7 C7 1.140(4) . ?
O8 C8 1.150(3) . ?
O9 C9 1.161(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.488(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.356(4) . ?
C14 C15 1.482(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.515(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.397(4) . ?
C19 C20 1.409(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.510(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.407(4) . ?
C22 C23 1.409(4) . ?
C23 C24 1.392(4) . ?
C23 C28 1.525(4) . ?
C24 C25 1.391(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(4) . ?
C26 H26 0.9500 . ?
C27 C31 1.515(4) . ?
C28 C29 1.534(4) . ?
C28 C30 1.540(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.535(4) . ?
C31 C33 1.536(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.409(4) . ?
C34 C35 1.409(4) . ?
C35 C36 1.393(4) . ?
C35 C40 1.524(4) . ?
C36 C37 1.381(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(4) . ?
C38 H38 0.9500 . ?
C39 C43 1.519(4) . ?
C40 C42 1.526(4) . ?
C40 C41 1.534(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.528(4) . ?
C43 C44 1.534(4) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.513(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.407(4) . ?
C48 C49 1.401(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.516(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.407(4) . ?
C51 C52 1.415(4) . ?
C52 C53 1.387(4) . ?
C52 C57 1.520(4) . ?
C53 C54 1.379(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.396(4) . ?
C55 H55 0.9500 . ?
C56 C60 1.527(4) . ?
C57 C59 1.533(4) . ?
C57 C58 1.540(4) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.521(4) . ?
C60 C62 1.534(4) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.401(4) . ?
C63 C68 1.415(4) . ?
C64 C65 1.395(4) . ?
C64 C69 1.523(4) . ?
C65 C66 1.373(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.372(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.395(4) . ?
C67 H67 0.9500 . ?
C68 C72 1.524(4) . ?
C69 C71 1.524(4) . ?
C69 C70 1.535(4) . ?
C69 H69 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C74 1.523(4) . ?
C72 C73 1.525(4) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.399(5) . ?
C75 C80 1.407(6) . ?
C75 C81 1.442(6) . ?
C76 C77 1.360(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.409(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.344(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.367(6) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 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
C9 Mo1 C8 91.24(11) . . ?
C9 Mo1 C7 88.55(13) . . ?
C8 Mo1 C7 89.71(11) . . ?
C9 Mo1 C5 90.83(12) . . ?
C8 Mo1 C5 88.05(11) . . ?
C7 Mo1 C5 177.66(11) . . ?
C9 Mo1 C6 85.49(11) . . ?
C8 Mo1 C6 176.32(11) . . ?
C7 Mo1 C6 91.90(12) . . ?
C5 Mo1 C6 90.30(11) . . ?
C9 Mo1 C3 171.99(10) . . ?
C8 Mo1 C3 95.22(10) . . ?
C7 Mo1 C3 86.76(11) . . ?
C5 Mo1 C3 94.10(11) . . ?
C6 Mo1 C3 88.18(9) . . ?
O1 Mg1 N3 108.12(8) . . ?
O1 Mg1 N4 104.44(9) . . ?
N3 Mg1 N4 93.45(8) . . ?
O1 Mg1 C10 105.59(9) . . ?
N3 Mg1 C10 124.10(10) . . ?
N4 Mg1 C10 119.34(9) . . ?
C1 O1 Mg1 143.25(17) . . ?
C10 N1 C14 112.5(2) . . ?
C10 N1 C16 124.3(2) . . ?
C14 N1 C16 123.1(2) . . ?
O1 C1 O2 126.2(2) . . ?
O1 C1 C2 117.9(2) . . ?
O2 C1 C2 115.8(2) . . ?
O3 Mg2 O2 82.17(8) . . ?
O3 Mg2 N6 120.98(9) . . ?
O2 Mg2 N6 118.35(8) . . ?
O3 Mg2 N5 116.54(8) . . ?
O2 Mg2 N5 126.36(9) . . ?
N6 Mg2 N5 95.17(9) . . ?
C1 O2 Mg2 113.68(15) . . ?
C10 N2 C13 112.8(2) . . ?
C10 N2 C11 124.9(2) . . ?
C13 N2 C11 122.2(2) . . ?
O3 C2 C3 125.2(2) . . ?
O3 C2 C1 113.9(2) . . ?
C3 C2 C1 120.9(2) . . ?
C2 O3 Mg2 114.38(15) . . ?
C18 N3 C22 118.3(2) . . ?
C18 N3 Mg1 121.24(17) . . ?
C22 N3 Mg1 120.37(15) . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 Mo1 108.32(18) . . ?
C2 C3 Mo1 129.80(18) . . ?
C20 N4 C34 118.1(2) . . ?
C20 N4 Mg1 122.18(16) . . ?
C34 N4 Mg1 119.70(15) . . ?
O4 C4 C3 170.8(3) . . ?
C47 N5 C51 119.4(2) . . ?
C47 N5 Mg2 121.88(17) . . ?
C51 N5 Mg2 118.77(15) . . ?
O5 C5 Mo1 176.1(3) . . ?
C49 N6 C63 119.8(2) . . ?
C49 N6 Mg2 122.12(17) . . ?
C63 N6 Mg2 117.90(15) . . ?
O6 C6 Mo1 173.6(2) . . ?
O7 C7 Mo1 178.3(3) . . ?
O8 C8 Mo1 178.0(3) . . ?
O9 C9 Mo1 176.3(2) . . ?
N2 C10 N1 102.6(2) . . ?
N2 C10 Mg1 132.44(18) . . ?
N1 C10 Mg1 124.76(19) . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 106.1(2) . . ?
C14 C13 C12 130.4(3) . . ?
N2 C13 C12 123.5(3) . . ?
C13 C14 N1 106.0(2) . . ?
C13 C14 C15 131.1(3) . . ?
N1 C14 C15 122.9(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 124.6(2) . . ?
N3 C18 C17 119.5(2) . . ?
C19 C18 C17 115.9(2) . . ?
C18 C19 C20 129.6(2) . . ?
C18 C19 H19 115.2 . . ?
C20 C19 H19 115.2 . . ?
N4 C20 C19 124.1(2) . . ?
N4 C20 C21 119.9(2) . . ?
C19 C20 C21 116.0(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 120.7(2) . . ?
C27 C22 N3 119.8(2) . . ?
C23 C22 N3 119.3(2) . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 C28 119.6(2) . . ?
C22 C23 C28 121.6(2) . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.3(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 118.4(3) . . ?
C26 C27 C31 119.6(2) . . ?
C22 C27 C31 122.0(2) . . ?
C23 C28 C29 110.8(2) . . ?
C23 C28 C30 112.4(2) . . ?
C29 C28 C30 110.8(2) . . ?
C23 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C32 111.3(2) . . ?
C27 C31 C33 111.7(2) . . ?
C32 C31 C33 110.7(2) . . ?
C27 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 121.1(2) . . ?
C39 C34 N4 119.0(2) . . ?
C35 C34 N4 119.8(2) . . ?
C36 C35 C34 118.0(2) . . ?
C36 C35 C40 119.3(2) . . ?
C34 C35 C40 122.6(2) . . ?
C37 C36 C35 121.5(3) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 121.4(3) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C38 C39 C34 118.1(2) . . ?
C38 C39 C43 119.3(2) . . ?
C34 C39 C43 122.6(2) . . ?
C35 C40 C42 112.2(2) . . ?
C35 C40 C41 111.7(3) . . ?
C42 C40 C41 109.2(2) . . ?
C35 C40 H40 107.9 . . ?
C42 C40 H40 107.9 . . ?
C41 C40 H40 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 C45 111.2(2) . . ?
C39 C43 C44 112.2(2) . . ?
C45 C43 C44 109.9(2) . . ?
C39 C43 H43 107.8 . . ?
C45 C43 H43 107.8 . . ?
C44 C43 H43 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C47 C48 124.6(2) . . ?
N5 C47 C46 120.0(2) . . ?
C48 C47 C46 115.4(2) . . ?
C49 C48 C47 130.4(2) . . ?
C49 C48 H48 114.8 . . ?
C47 C48 H48 114.8 . . ?
N6 C49 C48 123.8(2) . . ?
N6 C49 C50 120.3(2) . . ?
C48 C49 C50 115.9(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 120.7(2) . . ?
C56 C51 N5 119.3(2) . . ?
C52 C51 N5 120.0(2) . . ?
C53 C52 C51 118.4(2) . . ?
C53 C52 C57 119.4(2) . . ?
C51 C52 C57 122.2(2) . . ?
C54 C53 C52 121.6(3) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 119.6(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 121.6(3) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 H55 119.2 . . ?
C55 C56 C51 118.1(2) . . ?
C55 C56 C60 120.3(2) . . ?
C51 C56 C60 121.6(2) . . ?
C52 C57 C59 110.5(2) . . ?
C52 C57 C58 111.7(3) . . ?
C59 C57 C58 111.0(3) . . ?
C52 C57 H57 107.8 . . ?
C59 C57 H57 107.8 . . ?
C58 C57 H57 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C56 112.7(2) . . ?
C61 C60 C62 110.1(2) . . ?
C56 C60 C62 111.1(2) . . ?
C61 C60 H60 107.6 . . ?
C56 C60 H60 107.6 . . ?
C62 C60 H60 107.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C68 120.9(2) . . ?
C64 C63 N6 120.2(2) . . ?
C68 C63 N6 118.7(2) . . ?
C65 C64 C63 118.7(2) . . ?
C65 C64 C69 118.9(3) . . ?
C63 C64 C69 122.3(2) . . ?
C66 C65 C64 120.9(3) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C67 C66 C65 120.1(3) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C66 C67 C68 121.8(3) . . ?
C66 C67 H67 119.1 . . ?
C68 C67 H67 119.1 . . ?
C67 C68 C63 117.5(3) . . ?
C67 C68 C72 116.9(2) . . ?
C63 C68 C72 125.3(2) . . ?
C64 C69 C71 111.7(2) . . ?
C64 C69 C70 111.3(2) . . ?
C71 C69 C70 110.4(2) . . ?
C64 C69 H69 107.7 . . ?
C71 C69 H69 107.7 . . ?
C70 C69 H69 107.7 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C74 C72 C68 117.7(2) . . ?
C74 C72 C73 110.3(2) . . ?
C68 C72 C73 111.7(2) . . ?
C74 C72 H72 105.3 . . ?
C68 C72 H72 105.3 . . ?
C73 C72 H72 105.3 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C80 117.4(4) . . ?
C76 C75 C81 120.4(4) . . ?
C80 C75 C81 122.2(4) . . ?
C77 C76 C75 120.0(4) . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C78 122.6(4) . . ?
C76 C77 H77 118.7 . . ?
C78 C77 H77 118.7 . . ?
C79 C78 C77 116.2(5) . . ?
C79 C78 H78 121.9 . . ?
C77 C78 H78 121.9 . . ?
C78 C79 C80 123.7(5) . . ?
C78 C79 H79 118.1 . . ?
C80 C79 H79 118.1 . . ?
C79 C80 C75 120.1(4) . . ?
C79 C80 H80 120.0 . . ?
C75 C80 H80 120.0 . . ?
C75 C81 H81A 109.5 . . ?
C75 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C75 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?

_refine_diff_density_max         0.553
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.047


