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

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

data_DW499
_database_code_depnum_ccdc_archive 'CCDC 2123990'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [{N(2,6-iPr-C6H3)}2(CMe)2CH]2Mg2(tBuCP)*hex
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C63 H91 Mg2 N4 P, C6 H14'
_chemical_formula_sum            'C69 H105 Mg2 N4 P'
_chemical_formula_weight         1070.15

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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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                   21.8841(4)
_cell_length_b                   11.3716(2)
_cell_length_c                   29.3532(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.490(2)
_cell_angle_gamma                90
_cell_volume                     6796.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11377
_cell_measurement_theta_min      3.2350
_cell_measurement_theta_max      76.6740

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.828
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93965
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            31352
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.236
_diffrn_reflns_theta_max         77.258
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7167
_reflns_number_gt                5921
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_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)+(0.0594P)²+4.4468P] 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         7167
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 -0.01089(2) 0.09829(4) 0.16252(2) 0.03004(12) Uani 1 1 d . . . . .
N1 N -0.08673(5) 0.12135(10) 0.09821(4) 0.0267(2) Uani 1 1 d . . . . .
N2 N 0.04244(5) 0.00292(10) 0.13187(4) 0.0264(2) Uani 1 1 d . . . . .
P1 P 0.000000 0.07901(4) 0.250000 0.02870(12) Uani 1 2 d S T P A .
C2 C 0.000000 0.33412(19) 0.250000 0.0387(5) Uani 1 2 d S T P . .
C1 C 0.00095(12) 0.2130(2) 0.22414(9) 0.0265(5) Uani 0.5 1 d . . P A -1
C3 C 0.06399(19) 0.3983(3) 0.24718(15) 0.0542(9) Uani 0.5 1 d . . P A -1
H3A H 0.065549 0.479651 0.258558 0.081 Uiso 0.5 1 calc R U P A -1
H3B H 0.061928 0.397882 0.213267 0.081 Uiso 0.5 1 calc R U P A -1
H3C H 0.103488 0.356426 0.268014 0.081 Uiso 0.5 1 calc R U P A -1
C4 C 0.00163(19) 0.3342(3) 0.29836(11) 0.0468(8) Uani 0.5 1 d . . P A -1
H4A H 0.001755 0.415529 0.309489 0.070 Uiso 0.5 1 calc R U P A -1
H4B H 0.041411 0.294038 0.319721 0.070 Uiso 0.5 1 calc R U P A -1
H4C H -0.037157 0.293271 0.299546 0.070 Uiso 0.5 1 calc R U P A -1
C5 C -0.05937(19) 0.4010(3) 0.21301(13) 0.0513(9) Uani 0.5 1 d . . P A -1
H5A H -0.100322 0.363924 0.211915 0.077 Uiso 0.5 1 calc R U P A -1
H5B H -0.056765 0.398113 0.180407 0.077 Uiso 0.5 1 calc R U P A -1
H5C H -0.058507 0.483081 0.223375 0.077 Uiso 0.5 1 calc R U P A -1
C6 C -0.09468(6) 0.05758(12) 0.05852(5) 0.0291(3) Uani 1 1 d . . . . .
C7 C -0.04740(7) -0.02100(13) 0.05467(5) 0.0315(3) Uani 1 1 d . . . . .
H7 H -0.061232 -0.067041 0.025654 0.038 Uiso 1 1 calc R U . . .
C8 C 0.01706(7) -0.04230(12) 0.08692(5) 0.0297(3) Uani 1 1 d . . . . .
C9 C -0.15711(7) 0.06924(15) 0.01379(5) 0.0381(3) Uani 1 1 d . . . . .
H9A H -0.194964 0.072724 0.024025 0.057 Uiso 1 1 calc R U . . .
H9B H -0.161531 0.001173 -0.007662 0.057 Uiso 1 1 calc R U . . .
H9C H -0.155225 0.141353 -0.003923 0.057 Uiso 1 1 calc R U . . .
C10 C 0.05802(8) -0.12116(16) 0.06770(6) 0.0423(4) Uani 1 1 d . . . . .
H10A H 0.103605 -0.093515 0.080049 0.063 Uiso 1 1 calc R U . . .
H10B H 0.040525 -0.118978 0.031834 0.063 Uiso 1 1 calc R U . . .
H10C H 0.056426 -0.201986 0.078798 0.063 Uiso 1 1 calc R U . . .
C11 C -0.13267(6) 0.21388(12) 0.09553(5) 0.0297(3) Uani 1 1 d . . . . .
C12 C -0.12866(8) 0.32044(14) 0.07257(5) 0.0382(3) Uani 1 1 d . . . . .
C13 C -0.17030(9) 0.41211(15) 0.07382(6) 0.0471(4) Uani 1 1 d . . . . .
H13 H -0.168349 0.484511 0.058261 0.056 Uiso 1 1 calc R U . . .
C14 C -0.21432(9) 0.39968(16) 0.09725(6) 0.0482(4) Uani 1 1 d . . . . .
H14 H -0.242118 0.463308 0.097899 0.058 Uiso 1 1 calc R U . . .
C15 C -0.21786(8) 0.29522(16) 0.11960(6) 0.0441(4) Uani 1 1 d . . . . .
H15 H -0.248445 0.287346 0.135492 0.053 Uiso 1 1 calc R U . . .
C16 C -0.17744(7) 0.20031(14) 0.11946(5) 0.0351(3) Uani 1 1 d . . . . .
C17 C -0.07887(10) 0.34009(16) 0.04808(7) 0.0512(4) Uani 1 1 d . . . . .
H17 H -0.058896 0.262149 0.045986 0.061 Uiso 1 1 calc R U . . .
C18 C -0.11129(15) 0.3877(2) -0.00429(8) 0.0764(7) Uani 1 1 d . . . . .
H18A H -0.128918 0.466448 -0.003243 0.115 Uiso 1 1 calc R U . . .
H18B H -0.147068 0.335147 -0.023249 0.115 Uiso 1 1 calc R U . . .
H18C H -0.078581 0.391856 -0.019794 0.115 Uiso 1 1 calc R U . . .
C19 C -0.02371(11) 0.4211(2) 0.07872(9) 0.0696(6) Uani 1 1 d . . . . .
H19A H -0.042055 0.497637 0.082294 0.104 Uiso 1 1 calc R U . . .
H19B H 0.007833 0.431607 0.062448 0.104 Uiso 1 1 calc R U . . .
H19C H -0.001417 0.386217 0.111127 0.104 Uiso 1 1 calc R U . . .
C20 C -0.18340(8) 0.08550(16) 0.14390(7) 0.0463(4) Uani 1 1 d . . . . .
H20 H -0.143135 0.037911 0.148536 0.056 Uiso 1 1 calc R U . . .
C21 C -0.24259(14) 0.0157(2) 0.11091(9) 0.0832(8) Uani 1 1 d . . . . .
H21A H -0.282926 0.059484 0.106494 0.125 Uiso 1 1 calc R U . . .
H21B H -0.244013 -0.060596 0.126044 0.125 Uiso 1 1 calc R U . . .
H21C H -0.238868 0.003227 0.078989 0.125 Uiso 1 1 calc R U . . .
C22 C -0.18844(9) 0.1016(2) 0.19380(7) 0.0563(5) Uani 1 1 d . . . . .
H22A H -0.151222 0.148646 0.214738 0.084 Uiso 1 1 calc R U . . .
H22B H -0.187763 0.024509 0.208888 0.084 Uiso 1 1 calc R U . . .
H22C H -0.229575 0.142078 0.189945 0.084 Uiso 1 1 calc R U . . .
C23 C 0.11122(6) -0.01363(13) 0.15989(5) 0.0290(3) Uani 1 1 d . . . . .
C24 C 0.15389(7) 0.08045(13) 0.16235(5) 0.0332(3) Uani 1 1 d . . . . .
C25 C 0.22097(7) 0.06504(16) 0.18933(6) 0.0416(4) Uani 1 1 d . . . . .
H25 H 0.250671 0.127149 0.190814 0.050 Uiso 1 1 calc R U . . .
C26 C 0.24467(7) -0.03851(16) 0.21375(6) 0.0442(4) Uani 1 1 d . . . . .
H26 H 0.290447 -0.047992 0.231300 0.053 Uiso 1 1 calc R U . . .
C27 C 0.20199(7) -0.12817(15) 0.21270(6) 0.0406(3) Uani 1 1 d . . . . .
H27 H 0.218665 -0.198356 0.230459 0.049 Uiso 1 1 calc R U . . .
C28 C 0.13462(7) -0.11825(14) 0.18607(5) 0.0344(3) Uani 1 1 d . . . . .
C30 C 0.12844(8) 0.19522(14) 0.13563(6) 0.0393(3) Uani 1 1 d . . . . .
H30 H 0.080697 0.199936 0.130363 0.047 Uiso 1 1 calc R U . . .
C31 C 0.13329(17) 0.1962(2) 0.08554(9) 0.0911(9) Uani 1 1 d . . . . .
H31A H 0.116511 0.271127 0.069262 0.137 Uiso 1 1 calc R U . . .
H31B H 0.107202 0.131404 0.065892 0.137 Uiso 1 1 calc R U . . .
H31C H 0.179294 0.186740 0.089013 0.137 Uiso 1 1 calc R U . . .
C32 C 0.16127(10) 0.30311(17) 0.16557(9) 0.0611(5) Uani 1 1 d . . . . .
H32A H 0.207831 0.304352 0.169854 0.092 Uiso 1 1 calc R U . . .
H32B H 0.157231 0.299744 0.197712 0.092 Uiso 1 1 calc R U . . .
H32C H 0.139822 0.374480 0.148367 0.092 Uiso 1 1 calc R U . . .
C33 C 0.08953(8) -0.21825(15) 0.18748(7) 0.0452(4) Uani 1 1 d . . . . .
H33 H 0.044573 -0.200034 0.163456 0.054 Uiso 1 1 calc R U . . .
C34 C 0.11074(10) -0.33723(17) 0.17321(8) 0.0595(5) Uani 1 1 d . . . . .
H34A H 0.115859 -0.329790 0.141531 0.089 Uiso 1 1 calc R U . . .
H34B H 0.077236 -0.396600 0.170790 0.089 Uiso 1 1 calc R U . . .
H34C H 0.152656 -0.361144 0.198199 0.089 Uiso 1 1 calc R U . . .
C35 C 0.08542(11) -0.22739(19) 0.23838(9) 0.0643(6) Uani 1 1 d . . . . .
H35A H 0.128829 -0.246768 0.262547 0.096 Uiso 1 1 calc R U . . .
H35B H 0.054108 -0.289173 0.238180 0.096 Uiso 1 1 calc R U . . .
H35C H 0.070702 -0.152052 0.246955 0.096 Uiso 1 1 calc R U . . .
C1S C 0.3681(4) 0.2309(4) 0.1062(3) 0.216(3) Uani 1 1 d . . . . .
H1S1 H 0.362416 0.303510 0.122131 0.324 Uiso 1 1 calc R U . . .
H1S2 H 0.415089 0.215352 0.114820 0.324 Uiso 1 1 calc R U . . .
H1S3 H 0.347987 0.165196 0.117180 0.324 Uiso 1 1 calc R U . . .
C2S C 0.3358(2) 0.2439(3) 0.0516(2) 0.153(2) Uani 1 1 d . . . . .
H2S1 H 0.350557 0.320008 0.042891 0.184 Uiso 1 1 calc R U . . .
H2S2 H 0.354057 0.181639 0.036733 0.184 Uiso 1 1 calc R U . . .
C3S C 0.26513(19) 0.2398(3) 0.02744(14) 0.1186(14) Uani 1 1 d . . . . .
H3S1 H 0.246333 0.299052 0.043312 0.142 Uiso 1 1 calc R U . . .
H3S2 H 0.250258 0.161773 0.034174 0.142 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 N1 2.0226(11) . ?
Mg1 N2 2.0289(11) . ?
Mg1 C1 2.167(2) . ?
Mg1 P1 2.5001(4) . ?
N1 C6 1.3286(17) . ?
N1 C11 1.4374(16) . ?
N2 C8 1.3330(17) . ?
N2 C23 1.4388(16) . ?
P1 C1 1.705(3) . ?
C2 C4 1.407(3) . ?
C2 C5 1.553(3) . ?
C2 C1 1.577(3) . ?
C2 C3 1.608(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.4025(19) . ?
C6 C9 1.5145(18) . ?
C7 C8 1.4022(19) . ?
C7 H7 0.9500 . ?
C8 C10 1.5155(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.405(2) . ?
C11 C16 1.4076(19) . ?
C12 C13 1.394(2) . ?
C12 C17 1.526(2) . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(2) . ?
C15 H15 0.9500 . ?
C16 C20 1.518(2) . ?
C17 C19 1.523(3) . ?
C17 C18 1.536(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.520(3) . ?
C20 C21 1.526(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.404(2) . ?
C23 C28 1.407(2) . ?
C24 C25 1.400(2) . ?
C24 C30 1.519(2) . ?
C25 C26 1.377(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(2) . ?
C27 H27 0.9500 . ?
C28 C33 1.516(2) . ?
C30 C31 1.513(3) . ?
C30 C32 1.527(2) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.533(3) . ?
C33 C34 1.538(2) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C1S C2S 1.502(8) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.447(5) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C3S 1.518(8) 7 ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N2 93.68(5) . . ?
N1 Mg1 C1 120.48(8) . . ?
N2 Mg1 C1 141.21(7) . . ?
N1 Mg1 P1 134.97(4) . . ?
N2 Mg1 P1 123.69(4) . . ?
C1 Mg1 P1 42.11(7) . . ?
C6 N1 C11 119.16(11) . . ?
C6 N1 Mg1 123.14(9) . . ?
C11 N1 Mg1 117.67(8) . . ?
C8 N2 C23 118.99(11) . . ?
C8 N2 Mg1 123.11(9) . . ?
C23 N2 Mg1 117.88(8) . . ?
C1 P1 Mg1 111.51(8) . 2 ?
C1 P1 Mg1 58.44(8) . . ?
Mg1 P1 Mg1 169.94(3) 2 . ?
C4 C2 C5 114.2(2) . . ?
C4 C2 C1 119.1(2) . . ?
C5 C2 C1 104.27(16) . . ?
C4 C2 C3 110.5(2) . . ?
C5 C2 C3 105.3(2) . . ?
C1 C2 C3 101.92(17) . . ?
C2 C1 P1 124.18(15) . . ?
C2 C1 Mg1 155.35(16) . . ?
P1 C1 Mg1 79.45(10) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 123.70(12) . . ?
N1 C6 C9 119.94(12) . . ?
C7 C6 C9 116.35(12) . . ?
C8 C7 C6 130.17(12) . . ?
C8 C7 H7 114.9 . . ?
C6 C7 H7 114.9 . . ?
N2 C8 C7 123.57(12) . . ?
N2 C8 C10 120.52(12) . . ?
C7 C8 C10 115.91(12) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 120.74(13) . . ?
C12 C11 N1 119.50(12) . . ?
C16 C11 N1 119.55(12) . . ?
C13 C12 C11 118.44(15) . . ?
C13 C12 C17 119.31(15) . . ?
C11 C12 C17 122.22(14) . . ?
C14 C13 C12 121.24(16) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 119.90(15) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.38(15) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 118.30(15) . . ?
C15 C16 C20 119.94(14) . . ?
C11 C16 C20 121.74(13) . . ?
C19 C17 C12 111.02(16) . . ?
C19 C17 C18 110.69(18) . . ?
C12 C17 C18 112.03(17) . . ?
C19 C17 H17 107.6 . . ?
C12 C17 H17 107.6 . . ?
C18 C17 H17 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C22 113.64(15) . . ?
C16 C20 C21 110.34(16) . . ?
C22 C20 C21 109.28(15) . . ?
C16 C20 H20 107.8 . . ?
C22 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 120.92(13) . . ?
C24 C23 N2 117.80(12) . . ?
C28 C23 N2 121.20(12) . . ?
C25 C24 C23 118.25(14) . . ?
C25 C24 C30 120.63(14) . . ?
C23 C24 C30 121.11(13) . . ?
C26 C25 C24 121.21(15) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 C25 119.93(14) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 121.42(15) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C23 118.17(14) . . ?
C27 C28 C33 119.21(14) . . ?
C23 C28 C33 122.60(13) . . ?
C31 C30 C24 111.42(15) . . ?
C31 C30 C32 111.58(18) . . ?
C24 C30 C32 112.76(14) . . ?
C31 C30 H30 106.9 . . ?
C24 C30 H30 106.9 . . ?
C32 C30 H30 106.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 110.40(16) . . ?
C28 C33 C34 112.84(14) . . ?
C35 C33 C34 109.72(15) . . ?
C28 C33 H33 107.9 . . ?
C35 C33 H33 107.9 . . ?
C34 C33 H33 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 121.4(5) . . ?
C3S C2S H2S1 107.0 . . ?
C1S C2S H2S1 107.0 . . ?
C3S C2S H2S2 107.0 . . ?
C1S C2S H2S2 107.0 . . ?
H2S1 C2S H2S2 106.7 . . ?
C2S C3S C3S 119.2(5) . 7 ?
C2S C3S H3S1 107.5 . . ?
C3S C3S H3S1 107.5 7 . ?
C2S C3S H3S2 107.5 . . ?
C3S C3S H3S2 107.5 7 . ?
H3S1 C3S H3S2 107.0 . . ?

_refine_diff_density_max         0.459
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.037



####################################################################### 
# 
# 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_DW429_H2
_database_code_depnum_ccdc_archive 'CCDC 2123991'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [{N(2,4,6-Me-C6H2)}2(CMe)2CH]2Mg2(tBuCP)2
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C56 H76 Mg2 N4 P2'
_chemical_formula_sum            'C56 H76 Mg2 N4 P2'
_chemical_formula_weight         915.76

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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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                   14.9573(2)
_cell_length_b                   18.0124(2)
_cell_length_c                   19.9090(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.6170(10)
_cell_angle_gamma                90
_cell_volume                     5358.23(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15104
_cell_measurement_theta_min      3.3050
_cell_measurement_theta_max      76.9280

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.251
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96703
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            38079
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.310
_diffrn_reflns_theta_max         77.174
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11189
_reflns_number_gt                9244
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_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)+(0.0563P)²+0.8294P] 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         11189
_refine_ls_number_parameters     597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.04092(3) 0.20334(3) 0.13895(2) 0.02338(10) Uani 1 1 d . . . . .
N1 N 0.06787(8) 0.22185(7) 0.04077(6) 0.0245(2) Uani 1 1 d . . . . .
N2 N 0.07892(8) 0.09339(6) 0.13738(6) 0.0241(2) Uani 1 1 d . . . . .
Mg2 Mg -0.02081(3) 0.33360(3) 0.32098(2) 0.02466(11) Uani 1 1 d . . . . .
N3 N -0.06528(8) 0.43656(7) 0.34447(6) 0.0259(2) Uani 1 1 d . . . . .
N4 N -0.03594(9) 0.28996(7) 0.41565(6) 0.0273(3) Uani 1 1 d . . . . .
P1 P -0.00273(2) 0.33730(2) 0.18708(2) 0.02308(8) Uani 1 1 d . . . . .
P2 P 0.01833(2) 0.21141(2) 0.26484(2) 0.02227(8) Uani 1 1 d . . . . .
C1 C 0.08071(10) 0.29484(7) 0.24358(7) 0.0235(3) Uani 1 1 d . . . . .
C2 C 0.18117(10) 0.30906(8) 0.24802(7) 0.0267(3) Uani 1 1 d . . . . .
C3 C 0.22956(11) 0.26406(9) 0.19469(8) 0.0325(3) Uani 1 1 d . . . . .
H3A H 0.223075 0.210898 0.203759 0.049 Uiso 1 1 calc R U . . .
H3B H 0.293205 0.277196 0.196505 0.049 Uiso 1 1 calc R U . . .
H3C H 0.203149 0.275474 0.149931 0.049 Uiso 1 1 calc R U . . .
C4 C 0.22032(11) 0.28747(11) 0.31786(8) 0.0379(4) Uani 1 1 d . . . . .
H4A H 0.195836 0.320183 0.351797 0.057 Uiso 1 1 calc R U . . .
H4B H 0.285602 0.292555 0.318850 0.057 Uiso 1 1 calc R U . . .
H4C H 0.204538 0.235891 0.327546 0.057 Uiso 1 1 calc R U . . .
C5 C 0.19899(11) 0.39192(9) 0.23597(9) 0.0363(3) Uani 1 1 d . . . . .
H5A H 0.175150 0.405888 0.191068 0.054 Uiso 1 1 calc R U . . .
H5B H 0.263598 0.401226 0.239238 0.054 Uiso 1 1 calc R U . . .
H5C H 0.169593 0.421467 0.269905 0.054 Uiso 1 1 calc R U . . .
C6 C -0.06505(9) 0.25505(8) 0.20791(7) 0.0241(3) Uani 1 1 d . . . . .
C7 C -0.16644(10) 0.24428(9) 0.20387(8) 0.0281(3) Uani 1 1 d . . . . .
C8 C -0.20642(11) 0.28283(11) 0.14066(9) 0.0402(4) Uani 1 1 d . . . . .
H8A H -0.193253 0.336085 0.143038 0.060 Uiso 1 1 calc R U . . .
H8B H -0.271381 0.275375 0.137830 0.060 Uiso 1 1 calc R U . . .
H8C H -0.180144 0.261640 0.100731 0.060 Uiso 1 1 calc R U . . .
C9 C -0.21040(11) 0.27777(9) 0.26547(8) 0.0339(3) Uani 1 1 d . . . . .
H9A H -0.186600 0.253209 0.306411 0.051 Uiso 1 1 calc R U . . .
H9B H -0.275318 0.270379 0.261098 0.051 Uiso 1 1 calc R U . . .
H9C H -0.197246 0.331016 0.268072 0.051 Uiso 1 1 calc R U . . .
C10 C -0.18891(12) 0.16109(10) 0.20040(11) 0.0431(4) Uani 1 1 d . . . . .
H10A H -0.167764 0.140254 0.158510 0.065 Uiso 1 1 calc R U . . .
H10B H -0.253837 0.154423 0.201646 0.065 Uiso 1 1 calc R U . . .
H10C H -0.159454 0.135535 0.238821 0.065 Uiso 1 1 calc R U . . .
C11 C 0.11846(10) 0.17508(8) 0.00691(7) 0.0257(3) Uani 1 1 d . . . . .
C12 C 0.15197(10) 0.10723(8) 0.03226(7) 0.0267(3) Uani 1 1 d . . . . .
H12 H 0.197458 0.085329 0.007013 0.032 Uiso 1 1 calc R U . . .
C13 C 0.12854(10) 0.06690(8) 0.08913(7) 0.0249(3) Uani 1 1 d . . . . .
C14 C 0.13950(12) 0.19196(9) -0.06534(8) 0.0345(3) Uani 1 1 d . . . . .
H14A H 0.086354 0.182522 -0.094716 0.052 Uiso 1 1 calc R U . . .
H14B H 0.188674 0.160104 -0.078833 0.052 Uiso 1 1 calc R U . . .
H14C H 0.157064 0.244152 -0.069137 0.052 Uiso 1 1 calc R U . . .
C15 C 0.16059(11) -0.01307(8) 0.09254(8) 0.0313(3) Uani 1 1 d . . . . .
H15A H 0.192758 -0.021832 0.135805 0.047 Uiso 1 1 calc R U . . .
H15B H 0.200708 -0.022475 0.055919 0.047 Uiso 1 1 calc R U . . .
H15C H 0.108977 -0.046517 0.088110 0.047 Uiso 1 1 calc R U . . .
C16 C 0.02862(10) 0.28358(8) 0.00391(7) 0.0256(3) Uani 1 1 d . . . . .
C17 C 0.07499(11) 0.35055(8) -0.00273(7) 0.0288(3) Uani 1 1 d . . . . .
C18 C 0.03352(12) 0.40841(9) -0.03917(8) 0.0328(3) Uani 1 1 d . . . . .
H18 H 0.065061 0.453727 -0.044059 0.039 Uiso 1 1 calc R U . . .
C19 C -0.05197(12) 0.40192(9) -0.06837(8) 0.0342(3) Uani 1 1 d . . . . .
C20 C -0.09682(11) 0.33508(9) -0.06053(8) 0.0339(3) Uani 1 1 d . . . . .
H20 H -0.155942 0.329970 -0.079493 0.041 Uiso 1 1 calc R U . . .
C21 C -0.05778(11) 0.27541(9) -0.02577(7) 0.0296(3) Uani 1 1 d . . . . .
C22 C 0.16844(12) 0.36083(9) 0.02701(9) 0.0370(4) Uani 1 1 d . . . . .
H22A H 0.165859 0.373395 0.074779 0.055 Uiso 1 1 calc R U . . .
H22B H 0.197976 0.401069 0.003400 0.055 Uiso 1 1 calc R U . . .
H22C H 0.202360 0.314733 0.022235 0.055 Uiso 1 1 calc R U . . .
C23 C -0.09317(14) 0.46432(10) -0.11010(9) 0.0434(4) Uani 1 1 d . . . . .
H23A H -0.059935 0.510333 -0.100694 0.065 Uiso 1 1 calc R U . . .
H23B H -0.155711 0.470994 -0.098709 0.065 Uiso 1 1 calc R U . . .
H23C H -0.090544 0.452089 -0.157930 0.065 Uiso 1 1 calc R U . . .
C24 C -0.10511(12) 0.20170(10) -0.02355(10) 0.0390(4) Uani 1 1 d . . . . .
H24A H -0.164040 0.205804 -0.046861 0.058 Uiso 1 1 calc R U . . .
H24B H -0.112489 0.187396 0.023370 0.058 Uiso 1 1 calc R U . . .
H24C H -0.069609 0.163943 -0.045696 0.058 Uiso 1 1 calc R U . . .
C25 C 0.04848(10) 0.04088(8) 0.18625(7) 0.0250(3) Uani 1 1 d . . . . .
C26 C 0.09632(11) 0.02886(8) 0.24742(8) 0.0285(3) Uani 1 1 d . . . . .
C27 C 0.06095(13) -0.01995(9) 0.29364(8) 0.0366(4) Uani 1 1 d . . . . .
H27 H 0.093251 -0.028381 0.335137 0.044 Uiso 1 1 calc R U . . .
C28 C -0.01974(14) -0.05670(10) 0.28127(9) 0.0421(4) Uani 1 1 d . . . . .
C29 C -0.06451(12) -0.04525(9) 0.21980(10) 0.0395(4) Uani 1 1 d . . . . .
H29 H -0.119147 -0.070777 0.210032 0.047 Uiso 1 1 calc R U . . .
C30 C -0.03166(11) 0.00272(9) 0.17173(8) 0.0310(3) Uani 1 1 d . . . . .
C31 C 0.18397(11) 0.06663(9) 0.26404(9) 0.0344(3) Uani 1 1 d . . . . .
H31A H 0.221482 0.064478 0.224994 0.052 Uiso 1 1 calc R U . . .
H31B H 0.214532 0.041482 0.302223 0.052 Uiso 1 1 calc R U . . .
H31C H 0.173137 0.118602 0.275747 0.052 Uiso 1 1 calc R U . . .
C32 C -0.05724(19) -0.10790(13) 0.33360(12) 0.0660(7) Uani 1 1 d . . . . .
H32A H -0.016494 -0.108951 0.373557 0.099 Uiso 1 1 calc R U . . .
H32B H -0.115984 -0.089697 0.346003 0.099 Uiso 1 1 calc R U . . .
H32C H -0.063448 -0.158114 0.315015 0.099 Uiso 1 1 calc R U . . .
C33 C -0.08075(12) 0.01122(10) 0.10431(9) 0.0399(4) Uani 1 1 d . . . . .
H33A H -0.083831 0.063915 0.092172 0.060 Uiso 1 1 calc R U . . .
H33B H -0.141494 -0.008681 0.106766 0.060 Uiso 1 1 calc R U . . .
H33C H -0.048833 -0.016048 0.070186 0.060 Uiso 1 1 calc R U . . .
C34 C -0.11442(10) 0.44596(8) 0.39823(8) 0.0276(3) Uani 1 1 d . . . . .
C35 C -0.13103(10) 0.39130(9) 0.44613(8) 0.0304(3) Uani 1 1 d . . . . .
H35 H -0.177296 0.403061 0.475497 0.036 Uiso 1 1 calc R U . . .
C36 C -0.09025(11) 0.32177(9) 0.45780(8) 0.0296(3) Uani 1 1 d . . . . .
C37 C -0.15418(12) 0.52162(9) 0.41160(9) 0.0376(4) Uani 1 1 d . . . . .
H37A H -0.105865 0.557654 0.419988 0.056 Uiso 1 1 calc R U . . .
H37B H -0.190890 0.518819 0.451057 0.056 Uiso 1 1 calc R U . . .
H37C H -0.191498 0.537312 0.372415 0.056 Uiso 1 1 calc R U . . .
C38 C -0.10896(13) 0.28513(10) 0.52420(9) 0.0410(4) Uani 1 1 d . . . . .
H38A H -0.119804 0.232007 0.516984 0.062 Uiso 1 1 calc R U . . .
H38B H -0.161894 0.307913 0.542876 0.062 Uiso 1 1 calc R U . . .
H38C H -0.057292 0.291770 0.555690 0.062 Uiso 1 1 calc R U . . .
C39 C -0.04366(10) 0.50366(8) 0.30877(7) 0.0264(3) Uani 1 1 d . . . . .
C40 C 0.03316(10) 0.54317(9) 0.33050(8) 0.0298(3) Uani 1 1 d . . . . .
C41 C 0.05154(11) 0.61096(9) 0.30026(8) 0.0346(3) Uani 1 1 d . . . . .
H41 H 0.103610 0.637655 0.314955 0.042 Uiso 1 1 calc R U . . .
C42 C -0.00397(12) 0.64059(9) 0.24933(8) 0.0357(3) Uani 1 1 d . . . . .
C43 C -0.07801(12) 0.59938(9) 0.22732(8) 0.0344(3) Uani 1 1 d . . . . .
H43 H -0.115757 0.618340 0.191670 0.041 Uiso 1 1 calc R U . . .
C44 C -0.09898(10) 0.53108(9) 0.25569(8) 0.0301(3) Uani 1 1 d . . . . .
C45 C 0.09267(12) 0.51469(10) 0.38785(9) 0.0381(4) Uani 1 1 d . . . . .
H45A H 0.145592 0.546552 0.393455 0.057 Uiso 1 1 calc R U . . .
H45B H 0.111407 0.463821 0.378121 0.057 Uiso 1 1 calc R U . . .
H45C H 0.059759 0.515140 0.429293 0.057 Uiso 1 1 calc R U . . .
C46 C 0.01450(16) 0.71593(11) 0.21915(11) 0.0504(5) Uani 1 1 d . . . . .
H46A H 0.055504 0.710233 0.182488 0.076 Uiso 1 1 calc R U . . .
H46B H 0.041745 0.748443 0.253847 0.076 Uiso 1 1 calc R U . . .
H46C H -0.041797 0.737860 0.201599 0.076 Uiso 1 1 calc R U . . .
C47 C -0.18114(12) 0.48979(10) 0.23033(10) 0.0407(4) Uani 1 1 d . . . . .
H47A H -0.163276 0.444437 0.207284 0.061 Uiso 1 1 calc R U . . .
H47B H -0.216210 0.521327 0.198856 0.061 Uiso 1 1 calc R U . . .
H47C H -0.217478 0.476698 0.268311 0.061 Uiso 1 1 calc R U . . .
C48 C 0.01455(11) 0.22585(8) 0.43929(7) 0.0287(3) Uani 1 1 d . . . . .
C49 C 0.09834(12) 0.23763(9) 0.47177(8) 0.0329(3) Uani 1 1 d . . . . .
C50 C 0.15151(13) 0.17667(10) 0.48935(9) 0.0395(4) Uani 1 1 d . . . . .
H50 H 0.208986 0.184691 0.510393 0.047 Uiso 1 1 calc R U . . .
C51 C 0.12298(14) 0.10473(10) 0.47704(9) 0.0415(4) Uani 1 1 d . . . . .
C52 C 0.03816(14) 0.09419(9) 0.44787(8) 0.0394(4) Uani 1 1 d . . . . .
H52 H 0.016980 0.044959 0.440798 0.047 Uiso 1 1 calc R U . . .
C53 C -0.01723(12) 0.15343(9) 0.42853(8) 0.0330(3) Uani 1 1 d . . . . .
C54 C 0.12911(13) 0.31483(10) 0.49050(9) 0.0410(4) Uani 1 1 d . . . . .
H54A H 0.189620 0.312603 0.511454 0.062 Uiso 1 1 calc R U . . .
H54B H 0.088202 0.336415 0.522253 0.062 Uiso 1 1 calc R U . . .
H54C H 0.129509 0.345700 0.449983 0.062 Uiso 1 1 calc R U . . .
C55 C 0.18286(18) 0.03942(13) 0.49647(13) 0.0630(6) Uani 1 1 d . . . . .
H55A H 0.244964 0.051476 0.487121 0.094 Uiso 1 1 calc R U . . .
H55B H 0.163742 -0.004331 0.470324 0.094 Uiso 1 1 calc R U . . .
H55C H 0.178543 0.028968 0.544523 0.094 Uiso 1 1 calc R U . . .
C56 C -0.10897(14) 0.13797(10) 0.39743(9) 0.0432(4) Uani 1 1 d . . . . .
H56A H -0.139276 0.185027 0.386725 0.065 Uiso 1 1 calc R U . . .
H56B H -0.103460 0.109037 0.356140 0.065 Uiso 1 1 calc R U . . .
H56C H -0.143903 0.109792 0.429181 0.065 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 N1 2.0412(13) . ?
Mg1 N2 2.0609(13) . ?
Mg1 C6 2.3374(15) . ?
Mg1 P2 2.5484(6) . ?
Mg1 P1 2.6878(6) . ?
Mg1 C1 2.7012(14) . ?
N1 C11 1.3354(19) . ?
N1 C16 1.4423(17) . ?
N2 C13 1.3291(19) . ?
N2 C25 1.4454(18) . ?
Mg2 N3 2.0319(13) . ?
Mg2 N4 2.0641(14) . ?
Mg2 C1 2.3198(15) . ?
Mg2 P2 2.5488(6) . ?
Mg2 P1 2.6924(6) . ?
Mg2 C6 2.7150(14) . ?
N3 C34 1.3365(19) . ?
N3 C39 1.4462(19) . ?
N4 C36 1.325(2) . ?
N4 C48 1.4467(18) . ?
P1 C6 1.8086(15) . ?
P1 C1 1.8109(14) . ?
P2 C6 1.8246(14) . ?
P2 C1 1.8287(14) . ?
C1 C2 1.5229(19) . ?
C2 C4 1.534(2) . ?
C2 C5 1.537(2) . ?
C2 C3 1.542(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.5274(19) . ?
C7 C8 1.535(2) . ?
C7 C10 1.537(2) . ?
C7 C9 1.541(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.406(2) . ?
C11 C14 1.517(2) . ?
C12 C13 1.403(2) . ?
C12 H12 0.9500 . ?
C13 C15 1.5187(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.401(2) . ?
C16 C21 1.404(2) . ?
C17 C18 1.399(2) . ?
C17 C22 1.504(2) . ?
C18 C19 1.385(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(2) . ?
C19 C23 1.512(2) . ?
C20 C21 1.392(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.506(2) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.400(2) . ?
C25 C26 1.401(2) . ?
C26 C27 1.394(2) . ?
C26 C31 1.500(2) . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(3) . ?
C28 C32 1.518(2) . ?
C29 C30 1.395(2) . ?
C29 H29 0.9500 . ?
C30 C33 1.508(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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 1.401(2) . ?
C34 C37 1.515(2) . ?
C35 C36 1.408(2) . ?
C35 H35 0.9500 . ?
C36 C38 1.515(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.402(2) . ?
C39 C40 1.403(2) . ?
C40 C41 1.394(2) . ?
C40 C45 1.505(2) . ?
C41 C42 1.387(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(2) . ?
C42 C46 1.515(2) . ?
C43 C44 1.395(2) . ?
C43 H43 0.9500 . ?
C44 C47 1.504(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
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 1.400(2) . ?
C48 C53 1.401(2) . ?
C49 C50 1.391(2) . ?
C49 C54 1.506(2) . ?
C50 C51 1.383(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.384(3) . ?
C51 C55 1.518(2) . ?
C52 C53 1.394(2) . ?
C52 H52 0.9500 . ?
C53 C56 1.505(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
N1 Mg1 N2 94.35(5) . . ?
N1 Mg1 C6 131.78(5) . . ?
N2 Mg1 C6 125.92(5) . . ?
N1 Mg1 P2 166.74(4) . . ?
N2 Mg1 P2 96.82(4) . . ?
C6 Mg1 P2 43.59(4) . . ?
N1 Mg1 P1 104.87(4) . . ?
N2 Mg1 P1 160.00(4) . . ?
C6 Mg1 P1 41.46(4) . . ?
P2 Mg1 P1 63.440(15) . . ?
N1 Mg1 C1 126.34(5) . . ?
N2 Mg1 C1 123.14(5) . . ?
C6 Mg1 C1 55.62(5) . . ?
P2 Mg1 C1 40.64(3) . . ?
P1 Mg1 C1 39.27(3) . . ?
C11 N1 C16 117.15(12) . . ?
C11 N1 Mg1 121.44(10) . . ?
C16 N1 Mg1 121.30(9) . . ?
C13 N2 C25 117.06(12) . . ?
C13 N2 Mg1 121.29(10) . . ?
C25 N2 Mg1 121.54(9) . . ?
N3 Mg2 N4 94.97(5) . . ?
N3 Mg2 C1 131.20(6) . . ?
N4 Mg2 C1 126.46(5) . . ?
N3 Mg2 P2 166.72(4) . . ?
N4 Mg2 P2 96.23(4) . . ?
C1 Mg2 P2 43.81(4) . . ?
N3 Mg2 P1 104.72(4) . . ?
N4 Mg2 P1 159.01(4) . . ?
C1 Mg2 P1 41.53(4) . . ?
P2 Mg2 P1 63.369(15) . . ?
N3 Mg2 C6 126.62(5) . . ?
N4 Mg2 C6 121.73(5) . . ?
C1 Mg2 C6 55.56(5) . . ?
P2 Mg2 C6 40.41(3) . . ?
P1 Mg2 C6 39.08(3) . . ?
C34 N3 C39 115.54(12) . . ?
C34 N3 Mg2 119.86(10) . . ?
C39 N3 Mg2 124.52(10) . . ?
C36 N4 C48 117.72(13) . . ?
C36 N4 Mg2 120.65(11) . . ?
C48 N4 Mg2 121.58(10) . . ?
C6 P1 C1 81.92(6) . . ?
C6 P1 Mg1 58.83(5) . . ?
C1 P1 Mg1 70.76(4) . . ?
C6 P1 Mg2 71.14(5) . . ?
C1 P1 Mg2 58.14(5) . . ?
Mg1 P1 Mg2 111.581(18) . . ?
C6 P2 C1 81.00(6) . . ?
C6 P2 Mg1 62.04(5) . . ?
C1 P2 Mg1 74.17(5) . . ?
C6 P2 Mg2 74.70(5) . . ?
C1 P2 Mg2 61.42(5) . . ?
Mg1 P2 Mg2 121.60(2) . . ?
C2 C1 P1 127.96(10) . . ?
C2 C1 P2 129.59(10) . . ?
P1 C1 P2 98.42(7) . . ?
C2 C1 Mg2 125.79(9) . . ?
P1 C1 Mg2 80.33(5) . . ?
P2 C1 Mg2 74.77(5) . . ?
C2 C1 Mg1 109.24(9) . . ?
P1 C1 Mg1 69.97(4) . . ?
P2 C1 Mg1 65.19(4) . . ?
Mg2 C1 Mg1 124.62(6) . . ?
C1 C2 C4 110.17(13) . . ?
C1 C2 C5 109.39(12) . . ?
C4 C2 C5 109.02(13) . . ?
C1 C2 C3 111.37(12) . . ?
C4 C2 C3 108.60(13) . . ?
C5 C2 C3 108.23(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 P1 127.80(11) . . ?
C7 C6 P2 128.82(11) . . ?
P1 C6 P2 98.66(7) . . ?
C7 C6 Mg1 128.08(9) . . ?
P1 C6 Mg1 79.71(6) . . ?
P2 C6 Mg1 74.37(5) . . ?
C7 C6 Mg2 108.28(9) . . ?
P1 C6 Mg2 69.79(4) . . ?
P2 C6 Mg2 64.89(4) . . ?
Mg1 C6 Mg2 123.27(6) . . ?
C6 C7 C8 109.54(13) . . ?
C6 C7 C10 109.93(13) . . ?
C8 C7 C10 109.15(14) . . ?
C6 C7 C9 111.54(12) . . ?
C8 C7 C9 108.13(13) . . ?
C10 C7 C9 108.49(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 124.62(13) . . ?
N1 C11 C14 119.94(13) . . ?
C12 C11 C14 115.38(13) . . ?
C13 C12 C11 129.92(14) . . ?
C13 C12 H12 115.0 . . ?
C11 C12 H12 115.0 . . ?
N2 C13 C12 124.44(13) . . ?
N2 C13 C15 119.58(13) . . ?
C12 C13 C15 115.93(13) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.06(14) . . ?
C17 C16 N1 121.34(13) . . ?
C21 C16 N1 118.61(13) . . ?
C18 C17 C16 118.74(15) . . ?
C18 C17 C22 119.64(14) . . ?
C16 C17 C22 121.61(14) . . ?
C19 C18 C17 122.26(15) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 117.83(15) . . ?
C18 C19 C23 120.86(16) . . ?
C20 C19 C23 121.25(16) . . ?
C19 C20 C21 122.05(15) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 119.04(15) . . ?
C20 C21 C24 120.54(15) . . ?
C16 C21 C24 120.32(14) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 120.13(14) . . ?
C30 C25 N2 118.37(13) . . ?
C26 C25 N2 121.48(13) . . ?
C27 C26 C25 118.49(15) . . ?
C27 C26 C31 119.64(15) . . ?
C25 C26 C31 121.87(14) . . ?
C28 C27 C26 122.44(16) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C29 C28 C27 117.88(16) . . ?
C29 C28 C32 121.2(2) . . ?
C27 C28 C32 120.9(2) . . ?
C28 C29 C30 121.84(16) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 119.17(15) . . ?
C29 C30 C33 120.06(15) . . ?
C25 C30 C33 120.75(15) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 125.25(14) . . ?
N3 C34 C37 119.30(14) . . ?
C35 C34 C37 115.42(14) . . ?
C34 C35 C36 130.44(14) . . ?
C34 C35 H35 114.8 . . ?
C36 C35 H35 114.8 . . ?
N4 C36 C35 123.63(15) . . ?
N4 C36 C38 120.50(15) . . ?
C35 C36 C38 115.82(14) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 120.04(14) . . ?
C44 C39 N3 121.83(14) . . ?
C40 C39 N3 118.08(13) . . ?
C41 C40 C39 119.07(15) . . ?
C41 C40 C45 120.30(15) . . ?
C39 C40 C45 120.57(15) . . ?
C42 C41 C40 121.94(15) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C43 C42 C41 117.87(16) . . ?
C43 C42 C46 120.75(17) . . ?
C41 C42 C46 121.37(17) . . ?
C42 C43 C44 122.32(15) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C43 C44 C39 118.68(15) . . ?
C43 C44 C47 119.69(15) . . ?
C39 C44 C47 121.60(15) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 120.12(15) . . ?
C49 C48 N4 118.19(14) . . ?
C53 C48 N4 121.66(14) . . ?
C50 C49 C48 119.09(16) . . ?
C50 C49 C54 120.11(16) . . ?
C48 C49 C54 120.74(15) . . ?
C51 C50 C49 121.79(17) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C50 C51 C52 118.20(16) . . ?
C50 C51 C55 120.5(2) . . ?
C52 C51 C55 121.30(19) . . ?
C51 C52 C53 122.19(17) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 H52 118.9 . . ?
C52 C53 C48 118.49(16) . . ?
C52 C53 C56 119.41(16) . . ?
C48 C53 C56 122.10(15) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_Cj1348
_database_code_depnum_ccdc_archive 'CCDC 2123995'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2021-12-15 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            'C50 H68 Mg2 N6 Si2'
_chemical_formula_weight         857.90

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   10.7347(11)
_cell_length_b                   11.2562(10)
_cell_length_c                   12.2531(12)
_cell_angle_alpha                73.388(9)
_cell_angle_beta                 81.480(9)
_cell_angle_gamma                64.513(10)
_cell_volume                     1280.2(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3945
_cell_measurement_theta_min      4.16
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_F_000             462
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.132
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'oxford gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15265
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.472
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5030
_reflns_number_gt                3980
_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0411P)²+0.5436P] 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         5030
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.47495(6) 0.37245(6) 0.67193(5) 0.02170(15) Uani 1 1 d . . . . .
Si1 Si 0.60203(6) 0.63912(6) 0.65915(5) 0.03748(17) Uani 1 1 d . . . . .
N1 N 0.59299(14) 0.17906(14) 0.75122(12) 0.0233(3) Uani 1 1 d . . . . .
N2 N 0.30543(14) 0.37270(14) 0.76896(12) 0.0221(3) Uani 1 1 d . . . . .
C5 C 0.52572(15) 0.54850(15) 0.50736(13) 0.0220(3) Uani 0.5 1 d . . P . .
N3 N 0.52572(15) 0.54850(15) 0.50736(13) 0.0220(3) Uani 0.5 1 d . . P . .
C19 C 0.20209(17) 0.50056(18) 0.78394(15) 0.0237(4) Uani 1 1 d . . . . .
C17 C 0.29064(17) 0.25936(19) 0.82135(14) 0.0243(4) Uani 1 1 d . . . . .
C6 C 0.73918(17) 0.13925(17) 0.75082(16) 0.0261(4) Uani 1 1 d . . . . .
C16 C 0.39582(18) 0.12902(18) 0.82666(15) 0.0268(4) Uani 1 1 d . . . . .
H16 H 0.366905 0.056514 0.849756 0.032 Uiso 1 1 calc R U . . .
C14 C 0.53809(18) 0.09104(18) 0.80248(15) 0.0248(4) Uani 1 1 d . . . . .
C20 C 0.10562(18) 0.5863(2) 0.69920(16) 0.0296(4) Uani 1 1 d . . . . .
C7 C 0.79787(18) 0.13463(18) 0.84753(16) 0.0278(4) Uani 1 1 d . . . . .
C12 C 0.81894(19) 0.12009(19) 0.65075(17) 0.0336(5) Uani 1 1 d . . . . .
C25 C 0.20687(18) 0.54333(19) 0.87889(16) 0.0291(4) Uani 1 1 d . . . . .
C8 C 0.7116(2) 0.1634(2) 0.95310(16) 0.0334(5) Uani 1 1 d . . . . .
H8A H 0.772081 0.137311 1.016153 0.050 Uiso 1 1 calc R U . . .
H8B H 0.654892 0.110929 0.972878 0.050 Uiso 1 1 calc R U . . .
H8C H 0.651450 0.260541 0.939036 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6304(2) -0.05767(19) 0.83998(18) 0.0326(4) Uani 1 1 d . . . . .
H15A H 0.681195 -0.090343 0.773651 0.049 Uiso 1 1 calc R U . . .
H15B H 0.574143 -0.108543 0.875883 0.049 Uiso 1 1 calc R U . . .
H15C H 0.695865 -0.071007 0.894846 0.049 Uiso 1 1 calc R U . . .
C22 C 0.01377(19) 0.7132(2) 0.71330(18) 0.0378(5) Uani 1 1 d . . . . .
H22 H -0.052845 0.772019 0.657050 0.045 Uiso 1 1 calc R U . . .
C11 C 0.9574(2) 0.0980(2) 0.6498(2) 0.0429(5) Uani 1 1 d . . . . .
H11 H 1.012237 0.086997 0.581990 0.051 Uiso 1 1 calc R U . . .
C18 C 0.15461(19) 0.2676(2) 0.88170(18) 0.0340(5) Uani 1 1 d . . . . .
H18A H 0.137531 0.312323 0.943631 0.051 Uiso 1 1 calc R U . . .
H18B H 0.158320 0.175762 0.913119 0.051 Uiso 1 1 calc R U . . .
H18C H 0.079879 0.320128 0.827421 0.051 Uiso 1 1 calc R U . . .
C24 C 0.1131(2) 0.6711(2) 0.88925(18) 0.0362(5) Uani 1 1 d . . . . .
H24 H 0.115104 0.700849 0.953895 0.043 Uiso 1 1 calc R U . . .
C23 C 0.0172(2) 0.7556(2) 0.8073(2) 0.0398(5) Uani 1 1 d . . . . .
H23 H -0.046596 0.842969 0.815473 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1025(2) 0.5415(2) 0.59552(17) 0.0417(5) Uani 1 1 d . . . . .
H21A H 0.020797 0.607470 0.551729 0.063 Uiso 1 1 calc R U . . .
H21B H 0.098925 0.452145 0.619231 0.063 Uiso 1 1 calc R U . . .
H21C H 0.185907 0.535641 0.548055 0.063 Uiso 1 1 calc R U . . .
C10 C 1.0161(2) 0.0918(2) 0.7447(2) 0.0461(6) Uani 1 1 d . . . . .
H10 H 1.110820 0.075514 0.742423 0.055 Uiso 1 1 calc R U . . .
C9 C 0.93738(19) 0.1091(2) 0.8431(2) 0.0383(5) Uani 1 1 d . . . . .
H9 H 0.978694 0.103596 0.908854 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3138(2) 0.4531(2) 0.96803(18) 0.0447(6) Uani 1 1 d . . . . .
H26A H 0.316305 0.506193 1.017957 0.067 Uiso 1 1 calc R U . . .
H26B H 0.404598 0.416189 0.930681 0.067 Uiso 1 1 calc R U . . .
H26C H 0.289880 0.378231 1.013361 0.067 Uiso 1 1 calc R U . . .
C13 C 0.7580(2) 0.1221(2) 0.54711(18) 0.0452(6) Uani 1 1 d . . . . .
H13A H 0.824405 0.120305 0.482779 0.068 Uiso 1 1 calc R U . . .
H13B H 0.673110 0.204898 0.528384 0.068 Uiso 1 1 calc R U . . .
H13C H 0.736674 0.042341 0.562589 0.068 Uiso 1 1 calc R U . . .
C3 C 0.7684(2) 0.5196(3) 0.73000(19) 0.0509(6) Uani 1 1 d . . . . .
H3A H 0.752996 0.449572 0.792192 0.076 Uiso 1 1 calc R U . . .
H3C H 0.804185 0.569806 0.760701 0.076 Uiso 1 1 calc R U . . .
H3B H 0.835334 0.476577 0.674337 0.076 Uiso 1 1 calc R U . . .
C2 C 0.6316(3) 0.7706(3) 0.5398(2) 0.0563(7) Uani 1 1 d . . . . .
H2C H 0.698040 0.726589 0.484338 0.084 Uiso 1 1 calc R U . . .
H2A H 0.668147 0.820945 0.569500 0.084 Uiso 1 1 calc R U . . .
H2B H 0.544102 0.833417 0.502620 0.084 Uiso 1 1 calc R U . . .
C1 C 0.4667(2) 0.7204(3) 0.7606(2) 0.0644(8) Uani 1 1 d . . . . .
H1A H 0.379244 0.776370 0.721402 0.097 Uiso 1 1 calc R U . . .
H1C H 0.494719 0.777759 0.789396 0.097 Uiso 1 1 calc R U . . .
H1B H 0.454833 0.649912 0.824462 0.097 Uiso 1 1 calc R U . . .
C4 C 0.54075(15) 0.53365(16) 0.61543(13) 0.0236(4) Uani 0.5 1 d . . P . .
N4 N 0.54075(15) 0.53365(16) 0.61543(13) 0.0236(4) Uani 0.5 1 d . . P . .


_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 N1 2.0173(15) . ?
Mg1 N2 2.0203(15) . ?
Mg1 C5 2.1212(16) 2_666 ?
Mg1 C4 2.1237(17) . ?
Mg1 C5 2.5708(16) . ?
Si1 C4 1.8081(17) . ?
Si1 C2 1.860(3) . ?
Si1 C1 1.861(2) . ?
Si1 C3 1.864(2) . ?
N1 C14 1.327(2) . ?
N1 C6 1.434(2) . ?
N2 C17 1.319(2) . ?
N2 C19 1.433(2) . ?
C5 C4 1.312(2) . ?
C5 C5 1.480(3) 2_666 ?
C19 C25 1.395(3) . ?
C19 C20 1.403(2) . ?
C17 C16 1.405(3) . ?
C17 C18 1.513(2) . ?
C6 C7 1.401(3) . ?
C6 C12 1.401(3) . ?
C16 C14 1.407(2) . ?
C16 H16 0.9500 . ?
C14 C15 1.504(3) . ?
C20 C22 1.386(3) . ?
C20 C21 1.504(3) . ?
C7 C9 1.394(3) . ?
C7 C8 1.504(3) . ?
C12 C11 1.396(3) . ?
C12 C13 1.503(3) . ?
C25 C24 1.385(3) . ?
C25 C26 1.508(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C22 C23 1.378(3) . ?
C22 H22 0.9500 . ?
C11 C10 1.373(3) . ?
C11 H11 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 C23 1.375(3) . ?
C24 H24 0.9500 . ?
C23 H23 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C10 C9 1.378(3) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1B 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
N1 Mg1 N2 93.21(6) . . ?
N1 Mg1 C5 123.92(6) . 2_666 ?
N2 Mg1 C5 124.08(6) . 2_666 ?
N1 Mg1 C4 125.59(6) . . ?
N2 Mg1 C4 127.23(7) . . ?
C5 Mg1 C4 65.75(6) 2_666 . ?
N1 Mg1 C5 132.55(6) . . ?
N2 Mg1 C5 134.23(6) . . ?
C5 Mg1 C5 35.14(7) 2_666 . ?
C4 Mg1 C5 30.60(5) . . ?
C4 Si1 C2 114.14(10) . . ?
C4 Si1 C1 105.18(10) . . ?
C2 Si1 C1 110.44(14) . . ?
C4 Si1 C3 105.28(10) . . ?
C2 Si1 C3 109.50(11) . . ?
C1 Si1 C3 112.19(12) . . ?
C14 N1 C6 120.71(14) . . ?
C14 N1 Mg1 121.51(11) . . ?
C6 N1 Mg1 117.78(11) . . ?
C17 N2 C19 119.96(14) . . ?
C17 N2 Mg1 122.02(12) . . ?
C19 N2 Mg1 117.97(11) . . ?
C4 C5 C5 111.09(17) . 2_666 ?
C4 C5 Mg1 159.63(13) . 2_666 ?
C5 C5 Mg1 89.26(13) 2_666 2_666 ?
C4 C5 Mg1 55.51(9) . . ?
C5 C5 Mg1 55.59(10) 2_666 . ?
Mg1 C5 Mg1 144.85(7) 2_666 . ?
C25 C19 C20 120.66(17) . . ?
C25 C19 N2 118.88(15) . . ?
C20 C19 N2 120.21(16) . . ?
N2 C17 C16 123.67(16) . . ?
N2 C17 C18 119.21(16) . . ?
C16 C17 C18 117.12(16) . . ?
C7 C6 C12 120.59(17) . . ?
C7 C6 N1 118.96(16) . . ?
C12 C6 N1 120.07(17) . . ?
C17 C16 C14 128.93(17) . . ?
C17 C16 H16 115.5 . . ?
C14 C16 H16 115.5 . . ?
N1 C14 C16 123.49(16) . . ?
N1 C14 C15 119.64(15) . . ?
C16 C14 C15 116.85(16) . . ?
C22 C20 C19 118.35(18) . . ?
C22 C20 C21 120.96(17) . . ?
C19 C20 C21 120.69(17) . . ?
C9 C7 C6 118.94(18) . . ?
C9 C7 C8 119.86(18) . . ?
C6 C7 C8 121.13(16) . . ?
C11 C12 C6 118.30(19) . . ?
C11 C12 C13 120.56(19) . . ?
C6 C12 C13 121.14(17) . . ?
C24 C25 C19 118.93(17) . . ?
C24 C25 C26 120.37(18) . . ?
C19 C25 C26 120.69(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 . . ?
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 . . ?
C23 C22 C20 121.28(19) . . ?
C23 C22 H22 119.4 . . ?
C20 C22 H22 119.4 . . ?
C10 C11 C12 121.4(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C24 C25 120.94(19) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C23 C22 119.82(19) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
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 . . ?
C11 C10 C9 119.89(18) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C9 C7 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C7 C9 H9 119.6 . . ?
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 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3C C3 H3B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
H2C C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2C C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1C C1 H1B 109.5 . . ?
C5 C4 Si1 120.89(13) . . ?
C5 C4 Mg1 93.89(11) . . ?
Si1 C4 Mg1 145.22(9) . . ?

_refine_diff_density_max         0.303
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_DW450C
_database_code_depnum_ccdc_archive 'CCDC 2123992'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 {(tBu)CPMg[N(Mes)C(CH3)]2(CH)]2}2*hex
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H134 Mg4 N8 P2, C6 H14'
_chemical_formula_sum            'C108 H148 Mg4 N8 P2'
_chemical_formula_weight         1717.52

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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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                   13.59900(10)
_cell_length_b                   22.40450(10)
_cell_length_c                   16.84120(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.7150(10)
_cell_angle_gamma                90
_cell_volume                     5113.79(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    28449
_cell_measurement_theta_min      3.7650
_cell_measurement_theta_max      76.1030

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_F_000             1860
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.993
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94082
_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      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            57599
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.812
_diffrn_reflns_theta_max         76.272
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10643
_reflns_number_gt                9627
_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    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_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)+(0.0587P)²+1.4411P] 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         10643
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.01824(3) 0.19997(2) 0.46599(2) 0.02273(9) Uani 1 1 d . . . . .
Mg2 Mg -0.13046(3) 0.04281(2) 0.48203(2) 0.02065(9) Uani 1 1 d . . . . .
N1 N 0.07043(8) 0.24401(5) 0.36948(6) 0.0251(2) Uani 1 1 d . . . . .
N2 N 0.06817(8) 0.26651(5) 0.54507(6) 0.0263(2) Uani 1 1 d . . . . .
N3 N -0.19807(8) 0.09495(5) 0.38607(6) 0.0242(2) Uani 1 1 d . . . . .
N4 N -0.19077(7) 0.10678(5) 0.55898(6) 0.0239(2) Uani 1 1 d . . . . .
P1 P 0.04342(2) 0.08834(2) 0.48628(2) 0.02182(8) Uani 1 1 d . . . . .
C1 C 0.15201(9) 0.05204(5) 0.50692(7) 0.0223(2) Uani 1 1 d . . . . .
C2 C 0.25254(9) 0.08331(5) 0.51433(7) 0.0238(2) Uani 1 1 d . . . . .
C3 C 0.29723(10) 0.07462(6) 0.60055(8) 0.0303(3) Uani 1 1 d . . . . .
H3A H 0.363521 0.092055 0.606430 0.045 Uiso 1 1 calc R U . . .
H3B H 0.301227 0.031895 0.612841 0.045 Uiso 1 1 calc R U . . .
H3C H 0.255374 0.094394 0.637272 0.045 Uiso 1 1 calc R U . . .
C4 C 0.31832(10) 0.05118(6) 0.45796(9) 0.0339(3) Uani 1 1 d . . . . .
H4A H 0.288296 0.053969 0.403160 0.051 Uiso 1 1 calc R U . . .
H4B H 0.325029 0.009102 0.473371 0.051 Uiso 1 1 calc R U . . .
H4C H 0.383619 0.069958 0.461378 0.051 Uiso 1 1 calc R U . . .
C5 C 0.25340(9) 0.15003(5) 0.49542(7) 0.0255(2) Uani 1 1 d . . . . .
H5A H 0.321409 0.164845 0.501320 0.038 Uiso 1 1 calc R U . . .
H5B H 0.213778 0.171461 0.532253 0.038 Uiso 1 1 calc R U . . .
H5C H 0.225544 0.156562 0.440583 0.038 Uiso 1 1 calc R U . . .
C6 C 0.14641(10) 0.28138(5) 0.38061(7) 0.0266(2) Uani 1 1 d . . . . .
C7 C 0.18286(10) 0.30471(6) 0.45462(8) 0.0296(3) Uani 1 1 d . . . . .
H7 H 0.243331 0.325913 0.454434 0.036 Uiso 1 1 calc R U . . .
C8 C 0.14316(10) 0.30134(6) 0.52890(8) 0.0289(3) Uani 1 1 d . . . . .
C9 C 0.19875(11) 0.30264(6) 0.30968(8) 0.0331(3) Uani 1 1 d . . . . .
H9A H 0.216929 0.268140 0.278241 0.050 Uiso 1 1 calc R U . . .
H9B H 0.258418 0.324684 0.328496 0.050 Uiso 1 1 calc R U . . .
H9C H 0.154739 0.328833 0.276473 0.050 Uiso 1 1 calc R U . . .
C10 C 0.19257(13) 0.34105(7) 0.59349(9) 0.0414(3) Uani 1 1 d . . . . .
H10A H 0.144196 0.369308 0.611666 0.062 Uiso 1 1 calc R U . . .
H10B H 0.246730 0.363097 0.572073 0.062 Uiso 1 1 calc R U . . .
H10C H 0.218667 0.316357 0.638426 0.062 Uiso 1 1 calc R U . . .
C11 C 0.03460(9) 0.23506(6) 0.28773(7) 0.0264(2) Uani 1 1 d . . . . .
C12 C 0.06728(10) 0.18686(6) 0.24398(7) 0.0285(3) Uani 1 1 d . . . . .
C13 C 0.03339(11) 0.18156(7) 0.16387(8) 0.0353(3) Uani 1 1 d . . . . .
H13 H 0.055384 0.148911 0.133987 0.042 Uiso 1 1 calc R U . . .
C14 C -0.03137(12) 0.22245(7) 0.12653(8) 0.0379(3) Uani 1 1 d . . . . .
C15 C -0.06397(11) 0.26939(7) 0.17106(8) 0.0347(3) Uani 1 1 d . . . . .
H15 H -0.109383 0.297272 0.146362 0.042 Uiso 1 1 calc R U . . .
C16 C -0.03174(10) 0.27673(6) 0.25137(8) 0.0302(3) Uani 1 1 d . . . . .
C17 C 0.14115(10) 0.14238(6) 0.28009(8) 0.0325(3) Uani 1 1 d . . . . .
H17A H 0.148942 0.109848 0.242223 0.049 Uiso 1 1 calc R U . . .
H17B H 0.117714 0.126170 0.329182 0.049 Uiso 1 1 calc R U . . .
H17C H 0.204820 0.162216 0.292345 0.049 Uiso 1 1 calc R U . . .
C18 C -0.06217(16) 0.21655(9) 0.03871(10) 0.0556(5) Uani 1 1 d . . . . .
H18A H -0.126635 0.235529 0.026841 0.083 Uiso 1 1 calc R U . . .
H18B H -0.066658 0.174193 0.024339 0.083 Uiso 1 1 calc R U . . .
H18C H -0.013224 0.236098 0.007924 0.083 Uiso 1 1 calc R U . . .
C19 C -0.06555(12) 0.32966(7) 0.29703(9) 0.0380(3) Uani 1 1 d . . . . .
H19A H -0.009948 0.356915 0.309043 0.057 Uiso 1 1 calc R U . . .
H19B H -0.090513 0.316005 0.346872 0.057 Uiso 1 1 calc R U . . .
H19C H -0.118204 0.350517 0.264877 0.057 Uiso 1 1 calc R U . . .
C20 C 0.02829(10) 0.27608(6) 0.62058(7) 0.0272(2) Uani 1 1 d . . . . .
C21 C 0.05829(9) 0.24029(6) 0.68650(7) 0.0283(2) Uani 1 1 d . . . . .
C22 C 0.01719(10) 0.25052(6) 0.75828(7) 0.0315(3) Uani 1 1 d . . . . .
H22 H 0.036669 0.225910 0.802751 0.038 Uiso 1 1 calc R U . . .
C23 C -0.05136(10) 0.29551(6) 0.76706(8) 0.0324(3) Uani 1 1 d . . . . .
C24 C -0.07956(11) 0.33063(6) 0.70122(8) 0.0340(3) Uani 1 1 d . . . . .
H24 H -0.126294 0.361633 0.706233 0.041 Uiso 1 1 calc R U . . .
C25 C -0.04102(11) 0.32160(6) 0.62769(8) 0.0320(3) Uani 1 1 d . . . . .
C26 C 0.13692(10) 0.19355(6) 0.68150(8) 0.0327(3) Uani 1 1 d . . . . .
H26A H 0.147185 0.172689 0.732662 0.049 Uiso 1 1 calc R U . . .
H26B H 0.198653 0.212643 0.669078 0.049 Uiso 1 1 calc R U . . .
H26C H 0.116167 0.164848 0.639511 0.049 Uiso 1 1 calc R U . . .
C27 C -0.09228(11) 0.30578(8) 0.84663(9) 0.0402(3) Uani 1 1 d . . . . .
H27A H -0.139817 0.274255 0.856263 0.060 Uiso 1 1 calc R U . . .
H27B H -0.125289 0.344668 0.846349 0.060 Uiso 1 1 calc R U . . .
H27C H -0.038272 0.305078 0.888895 0.060 Uiso 1 1 calc R U . . .
C28 C -0.07338(14) 0.36079(7) 0.55764(9) 0.0442(4) Uani 1 1 d . . . . .
H28A H -0.129755 0.385133 0.570607 0.066 Uiso 1 1 calc R U . . .
H28B H -0.092642 0.335782 0.511205 0.066 Uiso 1 1 calc R U . . .
H28C H -0.018796 0.386933 0.545561 0.066 Uiso 1 1 calc R U . . .
C29 C -0.19309(9) 0.15335(5) 0.39069(7) 0.0246(2) Uani 1 1 d . . . . .
C30 C -0.16595(9) 0.18550(5) 0.46362(7) 0.0254(2) Uani 1 1 d . . . . .
H30 H -0.196404 0.226025 0.457272 0.030 Uiso 1 1 calc R U . . .
C31 C -0.18860(9) 0.16359(5) 0.54093(7) 0.0246(2) Uani 1 1 d . . . . .
C32 C -0.21950(11) 0.19120(6) 0.31756(8) 0.0314(3) Uani 1 1 d . . . . .
H32A H -0.182134 0.177409 0.273718 0.047 Uiso 1 1 calc R U . . .
H32B H -0.203129 0.233011 0.329532 0.047 Uiso 1 1 calc R U . . .
H32C H -0.290316 0.187674 0.302088 0.047 Uiso 1 1 calc R U . . .
C33 C -0.21457(11) 0.21028(6) 0.60062(8) 0.0322(3) Uani 1 1 d . . . . .
H33A H -0.285190 0.207977 0.608055 0.048 Uiso 1 1 calc R U . . .
H33B H -0.198952 0.250016 0.580831 0.048 Uiso 1 1 calc R U . . .
H33C H -0.176396 0.203096 0.651639 0.048 Uiso 1 1 calc R U . . .
C34 C -0.23966(9) 0.06878(5) 0.31264(7) 0.0259(2) Uani 1 1 d . . . . .
C35 C -0.17737(10) 0.04728(6) 0.25719(8) 0.0300(3) Uani 1 1 d . . . . .
C36 C -0.21937(12) 0.01899(7) 0.18869(8) 0.0364(3) Uani 1 1 d . . . . .
H36 H -0.177270 0.004204 0.150891 0.044 Uiso 1 1 calc R U . . .
C37 C -0.32069(12) 0.01176(7) 0.17401(8) 0.0381(3) Uani 1 1 d . . . . .
C38 C -0.38052(11) 0.03371(6) 0.22977(8) 0.0346(3) Uani 1 1 d . . . . .
H38 H -0.450001 0.029377 0.220438 0.042 Uiso 1 1 calc R U . . .
C39 C -0.34212(10) 0.06202(6) 0.29926(7) 0.0292(3) Uani 1 1 d . . . . .
C40 C -0.06816(11) 0.05630(7) 0.27021(9) 0.0389(3) Uani 1 1 d . . . . .
H40A H -0.053641 0.099109 0.273627 0.058 Uiso 1 1 calc R U . . .
H40B H -0.036052 0.038932 0.225596 0.058 Uiso 1 1 calc R U . . .
H40C H -0.043289 0.036756 0.319918 0.058 Uiso 1 1 calc R U . . .
C41 C -0.36474(15) -0.01835(10) 0.09876(10) 0.0558(5) Uani 1 1 d . . . . .
H41A H -0.348244 0.004718 0.052231 0.084 Uiso 1 1 calc R U . . .
H41B H -0.436612 -0.020449 0.099766 0.084 Uiso 1 1 calc R U . . .
H41C H -0.337876 -0.058788 0.095609 0.084 Uiso 1 1 calc R U . . .
C42 C -0.41015(11) 0.08255(7) 0.35937(9) 0.0371(3) Uani 1 1 d . . . . .
H42A H -0.478720 0.077548 0.337598 0.056 Uiso 1 1 calc R U . . .
H42B H -0.397618 0.124753 0.371726 0.056 Uiso 1 1 calc R U . . .
H42C H -0.398586 0.058785 0.408093 0.056 Uiso 1 1 calc R U . . .
C43 C -0.22598(9) 0.08863(5) 0.63362(7) 0.0256(2) Uani 1 1 d . . . . .
C44 C -0.15704(10) 0.07289(6) 0.69665(8) 0.0296(3) Uani 1 1 d . . . . .
C45 C -0.19056(12) 0.04865(7) 0.76559(8) 0.0364(3) Uani 1 1 d . . . . .
H45 H -0.143820 0.037596 0.808073 0.044 Uiso 1 1 calc R U . . .
C46 C -0.29042(12) 0.04015(7) 0.77411(9) 0.0392(3) Uani 1 1 d . . . . .
C47 C -0.35711(11) 0.05768(7) 0.71195(9) 0.0359(3) Uani 1 1 d . . . . .
H47 H -0.425622 0.052599 0.717204 0.043 Uiso 1 1 calc R U . . .
C48 C -0.32728(10) 0.08254(6) 0.64187(8) 0.0298(3) Uani 1 1 d . . . . .
C49 C -0.04914(11) 0.08477(7) 0.69081(9) 0.0392(3) Uani 1 1 d . . . . .
H49A H -0.012113 0.073503 0.740952 0.059 Uiso 1 1 calc R U . . .
H49B H -0.039201 0.127318 0.680596 0.059 Uiso 1 1 calc R U . . .
H49C H -0.025719 0.061239 0.647078 0.059 Uiso 1 1 calc R U . . .
C50 C -0.32481(16) 0.01511(10) 0.85065(11) 0.0596(5) Uani 1 1 d . . . . .
H50A H -0.336030 0.047923 0.887312 0.089 Uiso 1 1 calc R U . . .
H50B H -0.274252 -0.011737 0.875329 0.089 Uiso 1 1 calc R U . . .
H50C H -0.386409 -0.007050 0.838828 0.089 Uiso 1 1 calc R U . . .
C51 C -0.40419(10) 0.10255(7) 0.57835(9) 0.0382(3) Uani 1 1 d . . . . .
H51A H -0.451433 0.070136 0.566233 0.057 Uiso 1 1 calc R U . . .
H51B H -0.372373 0.113137 0.530137 0.057 Uiso 1 1 calc R U . . .
H51C H -0.438948 0.137448 0.597225 0.057 Uiso 1 1 calc R U . . .
C1S C -0.1202(8) -0.1233(5) 0.0739(4) 0.390(10) Uani 1 1 d . . . . .
H1S1 H -0.182889 -0.141779 0.054279 0.584 Uiso 1 1 calc R U . . .
H1S2 H -0.066928 -0.152678 0.072503 0.584 Uiso 1 1 calc R U . . .
H1S3 H -0.124415 -0.109642 0.128783 0.584 Uiso 1 1 calc R U . . .
C2S C -0.0975(4) -0.0664(3) 0.0174(3) 0.184(3) Uani 1 1 d . . . . .
H2S1 H -0.098300 -0.082241 -0.037550 0.221 Uiso 1 1 calc R U . . .
H2S2 H -0.155224 -0.039626 0.018180 0.221 Uiso 1 1 calc R U . . .
C3S C -0.0028(4) -0.0248(3) 0.0296(2) 0.172(3) Uani 1 1 d . . . . .
H3S1 H -0.000739 -0.007173 0.083567 0.206 Uiso 1 1 calc R U . . .
H3S2 H 0.056615 -0.050114 0.027484 0.206 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 N1 2.0757(11) . ?
Mg1 N2 2.0758(11) . ?
Mg1 C30 2.5226(13) . ?
Mg1 P1 2.5436(5) . ?
Mg2 N3 2.1395(10) . ?
Mg2 N4 2.1403(11) . ?
Mg2 C1 2.1553(12) 3_556 ?
Mg2 P1 2.5708(5) . ?
Mg2 P1 3.1961(5) 3_556 ?
N1 C6 1.3311(17) . ?
N1 C11 1.4363(15) . ?
N2 C8 1.3299(17) . ?
N2 C20 1.4389(16) . ?
N3 C29 1.3122(16) . ?
N3 C34 1.4415(15) . ?
N4 C31 1.3096(16) . ?
N4 C43 1.4401(16) . ?
P1 C1 1.6966(12) . ?
C1 C2 1.5321(16) . ?
C2 C5 1.5287(16) . ?
C2 C4 1.5360(17) . ?
C2 C3 1.5397(16) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.4038(18) . ?
C6 C9 1.5168(17) . ?
C7 C8 1.4048(18) . ?
C7 H7 0.9500 . ?
C8 C10 1.5185(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.4002(18) . ?
C11 C16 1.4034(18) . ?
C12 C13 1.3944(18) . ?
C12 C17 1.5071(18) . ?
C13 C14 1.385(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(2) . ?
C14 C18 1.509(2) . ?
C15 C16 1.3967(19) . ?
C15 H15 0.9500 . ?
C16 C19 1.506(2) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.4006(19) . ?
C20 C21 1.4026(18) . ?
C21 C22 1.3919(18) . ?
C21 C26 1.5041(19) . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(2) . ?
C23 C27 1.5101(18) . ?
C24 C25 1.3985(19) . ?
C24 H24 0.9500 . ?
C25 C28 1.507(2) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.4454(17) . ?
C29 C32 1.5139(16) . ?
C30 C31 1.4481(17) . ?
C30 H30 1.0000 . ?
C31 C33 1.5126(17) . ?
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 1.3970(19) . ?
C34 C39 1.4014(18) . ?
C35 C36 1.3967(19) . ?
C35 C40 1.497(2) . ?
C36 C37 1.389(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(2) . ?
C37 C41 1.5150(19) . ?
C38 C39 1.3943(19) . ?
C38 H38 0.9500 . ?
C39 C42 1.499(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
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 1.4023(18) . ?
C43 C48 1.4024(18) . ?
C44 C45 1.3920(19) . ?
C44 C49 1.502(2) . ?
C45 C46 1.390(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(2) . ?
C46 C50 1.515(2) . ?
C47 C48 1.395(2) . ?
C47 H47 0.9500 . ?
C48 C51 1.502(2) . ?
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 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C1S C2S 1.635(12) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.589(9) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C3S 1.499(12) 3 ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N2 92.64(4) . . ?
N1 Mg1 C30 116.85(4) . . ?
N2 Mg1 C30 111.99(4) . . ?
N1 Mg1 P1 121.44(3) . . ?
N2 Mg1 P1 125.92(3) . . ?
C30 Mg1 P1 89.91(3) . . ?
N3 Mg2 N4 85.96(4) . . ?
N3 Mg2 C1 123.41(4) . 3_556 ?
N4 Mg2 C1 123.11(5) . 3_556 ?
N3 Mg2 P1 98.14(3) . . ?
N4 Mg2 P1 96.59(3) . . ?
C1 Mg2 P1 121.34(4) 3_556 . ?
N3 Mg2 P1 139.32(3) . 3_556 ?
N4 Mg2 P1 132.03(3) . 3_556 ?
C1 Mg2 P1 29.58(3) 3_556 3_556 ?
P1 Mg2 P1 91.888(13) . 3_556 ?
C6 N1 C11 114.90(10) . . ?
C6 N1 Mg1 120.01(8) . . ?
C11 N1 Mg1 124.99(8) . . ?
C8 N2 C20 116.40(10) . . ?
C8 N2 Mg1 120.40(9) . . ?
C20 N2 Mg1 123.15(8) . . ?
C29 N3 C34 118.11(10) . . ?
C29 N3 Mg2 118.87(8) . . ?
C34 N3 Mg2 122.67(8) . . ?
C31 N4 C43 119.50(10) . . ?
C31 N4 Mg2 119.56(8) . . ?
C43 N4 Mg2 120.73(8) . . ?
C1 P1 Mg1 127.17(4) . . ?
C1 P1 Mg2 126.77(4) . . ?
Mg1 P1 Mg2 105.843(16) . . ?
C1 P1 Mg2 38.83(4) . 3_556 ?
Mg1 P1 Mg2 165.998(16) . 3_556 ?
Mg2 P1 Mg2 88.110(13) . 3_556 ?
C2 C1 P1 123.60(9) . . ?
C2 C1 Mg2 124.79(8) . 3_556 ?
P1 C1 Mg2 111.59(6) . 3_556 ?
C5 C2 C1 116.88(10) . . ?
C5 C2 C4 108.35(10) . . ?
C1 C2 C4 107.25(10) . . ?
C5 C2 C3 108.11(10) . . ?
C1 C2 C3 107.42(10) . . ?
C4 C2 C3 108.60(11) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 124.93(12) . . ?
N1 C6 C9 119.72(11) . . ?
C7 C6 C9 115.34(12) . . ?
C6 C7 C8 129.58(12) . . ?
C6 C7 H7 115.2 . . ?
C8 C7 H7 115.2 . . ?
N2 C8 C7 124.83(12) . . ?
N2 C8 C10 119.91(12) . . ?
C7 C8 C10 115.26(12) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 120.26(11) . . ?
C12 C11 N1 120.98(11) . . ?
C16 C11 N1 118.73(11) . . ?
C13 C12 C11 118.74(12) . . ?
C13 C12 C17 119.37(12) . . ?
C11 C12 C17 121.83(11) . . ?
C14 C13 C12 122.01(13) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 118.42(12) . . ?
C13 C14 C18 120.11(15) . . ?
C15 C14 C18 121.43(14) . . ?
C14 C15 C16 121.64(13) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 118.91(13) . . ?
C15 C16 C19 120.16(12) . . ?
C11 C16 C19 120.90(12) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 120.17(12) . . ?
C25 C20 N2 119.29(11) . . ?
C21 C20 N2 120.54(12) . . ?
C22 C21 C20 118.81(12) . . ?
C22 C21 C26 120.09(12) . . ?
C20 C21 C26 121.04(12) . . ?
C23 C22 C21 122.20(13) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C24 C23 C22 118.04(12) . . ?
C24 C23 C27 121.66(13) . . ?
C22 C23 C27 120.30(13) . . ?
C23 C24 C25 121.77(13) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C20 119.00(13) . . ?
C24 C25 C28 120.16(13) . . ?
C20 C25 C28 120.84(12) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 123.76(11) . . ?
N3 C29 C32 120.17(11) . . ?
C30 C29 C32 116.05(11) . . ?
C29 C30 C31 122.46(11) . . ?
C29 C30 Mg1 105.15(8) . . ?
C31 C30 Mg1 108.28(8) . . ?
C29 C30 H30 106.7 . . ?
C31 C30 H30 106.7 . . ?
Mg1 C30 H30 106.7 . . ?
N4 C31 C30 123.28(11) . . ?
N4 C31 C33 120.47(11) . . ?
C30 C31 C33 116.21(11) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 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 C39 120.32(12) . . ?
C35 C34 N3 119.80(11) . . ?
C39 C34 N3 119.78(11) . . ?
C36 C35 C34 118.64(13) . . ?
C36 C35 C40 121.04(13) . . ?
C34 C35 C40 120.29(12) . . ?
C37 C36 C35 122.15(14) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 C36 117.92(13) . . ?
C38 C37 C41 120.81(15) . . ?
C36 C37 C41 121.27(15) . . ?
C37 C38 C39 122.09(13) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C38 C39 C34 118.87(13) . . ?
C38 C39 C42 119.82(13) . . ?
C34 C39 C42 121.27(12) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 120.11(12) . . ?
C44 C43 N4 118.83(11) . . ?
C48 C43 N4 120.91(11) . . ?
C45 C44 C43 119.02(13) . . ?
C45 C44 C49 120.81(13) . . ?
C43 C44 C49 120.11(12) . . ?
C46 C45 C44 121.94(14) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C47 C46 C45 117.89(13) . . ?
C47 C46 C50 121.31(15) . . ?
C45 C46 C50 120.74(15) . . ?
C46 C47 C48 122.34(13) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C47 C48 C43 118.61(13) . . ?
C47 C48 C51 119.20(13) . . ?
C43 C48 C51 122.19(12) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 124.9(6) . . ?
C3S C2S H2S1 106.1 . . ?
C1S C2S H2S1 106.1 . . ?
C3S C2S H2S2 106.1 . . ?
C1S C2S H2S2 106.1 . . ?
H2S1 C2S H2S2 106.3 . . ?
C3S C3S C2S 115.8(5) 3 . ?
C3S C3S H3S1 108.3 3 . ?
C2S C3S H3S1 108.3 . . ?
C3S C3S H3S2 108.3 3 . ?
C2S C3S H3S2 108.3 . . ?
H3S1 C3S H3S2 107.4 . . ?

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_DW450B
_database_code_depnum_ccdc_archive 'CCDC 2123993'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [{N(2,4,6-Me-C6H2)}2(CMe)2CH]2Mg2(tBuCP)2(THF)
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C60 H84 Mg2 N4 O P2'
_chemical_formula_sum            'C60 H84 Mg2 N4 O P2'
_chemical_formula_weight         987.87

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'
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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   11.6939(7)
_cell_length_b                   14.1088(6)
_cell_length_c                   19.7110(8)
_cell_angle_alpha                72.352(4)
_cell_angle_beta                 76.371(4)
_cell_angle_gamma                73.373(5)
_cell_volume                     2929.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6297
_cell_measurement_theta_min      2.3590
_cell_measurement_theta_max      68.0740

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.190
_shelx_estimated_absorpt_T_min   0.648
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            21050
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.384
_diffrn_reflns_theta_max         66.489
_diffrn_reflns_theta_full        66.489
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10271
_reflns_number_gt                7541
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_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)+(0.0940P)²+0.7043P] 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         10271
_refine_ls_number_parameters     705
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1820
_refine_ls_wR_factor_gt          0.1663
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.065
_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 0.17133(10) 0.71730(7) 0.18001(5) 0.0425(2) Uani 1 1 d . . . . .
Mg2 Mg 0.37324(8) 0.36824(8) 0.30175(5) 0.0401(2) Uani 1 1 d . . . . .
N1 N 0.1423(2) 0.77187(17) 0.07523(12) 0.0351(5) Uani 1 1 d . . . . .
N2 N 0.1247(2) 0.85951(19) 0.19965(13) 0.0411(5) Uani 1 1 d . . . . .
N3 N 0.2907(2) 0.26779(19) 0.28307(12) 0.0379(5) Uani 1 1 d . . . . .
N4 N 0.2672(2) 0.35890(19) 0.40377(11) 0.0369(5) Uani 1 1 d . . . . .
P1 P 0.33719(11) 0.56169(7) 0.22036(4) 0.0262(3) Uani 0.733(3) 1 d . . P A 1
P2 P 0.6161(3) 0.4625(2) 0.21411(17) 0.0343(4) Uani 0.733(3) 1 d . . P A 1
C1 C 0.4833(3) 0.5713(3) 0.19334(16) 0.0267(7) Uani 0.733(3) 1 d . . P A 1
C2 C 0.5301(5) 0.6675(4) 0.1475(4) 0.0382(13) Uani 0.733(3) 1 d . . P A 1
C3 C 0.5893(5) 0.7017(4) 0.1931(3) 0.0403(11) Uani 0.733(3) 1 d . . P A 1
H3A H 0.531500 0.714502 0.236102 0.060 Uiso 0.733(3) 1 calc R U P A 1
H3B H 0.659973 0.648127 0.207843 0.060 Uiso 0.733(3) 1 calc R U P A 1
H3C H 0.614961 0.764591 0.165122 0.060 Uiso 0.733(3) 1 calc R U P A 1
C4 C 0.6186(7) 0.6463(7) 0.0790(5) 0.0521(16) Uani 0.733(3) 1 d . . P A 1
H4A H 0.577932 0.624236 0.050281 0.078 Uiso 0.733(3) 1 calc R U P A 1
H4B H 0.644402 0.708900 0.050220 0.078 Uiso 0.733(3) 1 calc R U P A 1
H4C H 0.689415 0.592436 0.092941 0.078 Uiso 0.733(3) 1 calc R U P A 1
C5 C 0.4242(5) 0.7577(4) 0.1230(3) 0.0418(13) Uani 0.733(3) 1 d . . P A 1
H5A H 0.382665 0.738854 0.092941 0.063 Uiso 0.733(3) 1 calc R U P A 1
H5B H 0.367043 0.773417 0.165428 0.063 Uiso 0.733(3) 1 calc R U P A 1
H5C H 0.455693 0.817841 0.094991 0.063 Uiso 0.733(3) 1 calc R U P A 1
C6 C 0.5667(5) 0.3630(4) 0.2672(3) 0.0357(10) Uani 0.733(3) 1 d . U P A 1
C7 C 0.6607(8) 0.2654(7) 0.2955(6) 0.0605(16) Uani 0.733(3) 1 d . . P A 1
C8 C 0.6158(6) 0.1689(6) 0.3181(7) 0.123(4) Uani 0.733(3) 1 d . . P A 1
H8A H 0.536908 0.179203 0.349338 0.185 Uiso 0.733(3) 1 calc R U P A 1
H8B H 0.607593 0.151570 0.275227 0.185 Uiso 0.733(3) 1 calc R U P A 1
H8C H 0.673510 0.113039 0.344514 0.185 Uiso 0.733(3) 1 calc R U P A 1
C9 C 0.7841(5) 0.2477(6) 0.2467(5) 0.098(2) Uani 0.733(3) 1 d . . P A 1
H9A H 0.814463 0.310094 0.231564 0.146 Uiso 0.733(3) 1 calc R U P A 1
H9B H 0.841246 0.191538 0.273368 0.146 Uiso 0.733(3) 1 calc R U P A 1
H9C H 0.775329 0.230069 0.204080 0.146 Uiso 0.733(3) 1 calc R U P A 1
C10 C 0.6942(8) 0.2651(7) 0.3695(4) 0.099(2) Uani 0.733(3) 1 d . . P A 1
H10A H 0.725510 0.325474 0.362480 0.149 Uiso 0.733(3) 1 calc R U P A 1
H10B H 0.621686 0.266632 0.406601 0.149 Uiso 0.733(3) 1 calc R U P A 1
H10C H 0.755980 0.203140 0.384996 0.149 Uiso 0.733(3) 1 calc R U P A 1
P1A P 0.4165(5) 0.5212(4) 0.22597(19) 0.0613(14) Uani 0.267(3) 1 d D U P A 2
P2A P 0.6103(11) 0.4323(8) 0.2278(6) 0.062(2) Uani 0.267(3) 1 d D U P A 2
C1A C 0.3897(15) 0.6427(10) 0.1787(7) 0.065(3) Uani 0.267(3) 1 d D U P A 2
C2A C 0.5001(17) 0.6912(16) 0.1409(13) 0.0382(13) Uani 0.267(3) 1 d D . P A 2
C3A C 0.584(4) 0.716(4) 0.181(3) 0.19(2) Uani 0.267(3) 1 d D . P A 2
H3A1 H 0.624816 0.651891 0.211572 0.282 Uiso 0.267(3) 1 calc R U P A 2
H3A2 H 0.643895 0.748707 0.145789 0.282 Uiso 0.267(3) 1 calc R U P A 2
H3A3 H 0.534803 0.761363 0.211329 0.282 Uiso 0.267(3) 1 calc R U P A 2
C4A C 0.588(2) 0.640(3) 0.0849(18) 0.0521(16) Uani 0.267(3) 1 d D . P A 2
H4A1 H 0.629771 0.571396 0.109016 0.078 Uiso 0.267(3) 1 calc R U P A 2
H4A2 H 0.542852 0.634331 0.050632 0.078 Uiso 0.267(3) 1 calc R U P A 2
H4A3 H 0.647129 0.680842 0.058920 0.078 Uiso 0.267(3) 1 calc R U P A 2
C5A C 0.4429(16) 0.7945(16) 0.0965(11) 0.068(5) Uani 0.267(3) 1 d D . P A 2
H5A1 H 0.384275 0.833596 0.128439 0.102 Uiso 0.267(3) 1 calc R U P A 2
H5A2 H 0.505710 0.831735 0.070282 0.102 Uiso 0.267(3) 1 calc R U P A 2
H5A3 H 0.401432 0.785224 0.061995 0.102 Uiso 0.267(3) 1 calc R U P A 2
C6A C 0.5582(18) 0.3346(13) 0.2854(9) 0.0357(10) Uani 0.267(3) 1 d D U P A 2
C7A C 0.669(2) 0.248(2) 0.2892(15) 0.0605(16) Uani 0.267(3) 1 d D . P A 2
C8A C 0.6788(17) 0.2032(16) 0.2264(15) 0.123(4) Uani 0.267(3) 1 d D . P A 2
H8A1 H 0.750134 0.146183 0.226034 0.185 Uiso 0.267(3) 1 calc R U P A 2
H8A2 H 0.606020 0.178485 0.232020 0.185 Uiso 0.267(3) 1 calc R U P A 2
H8A3 H 0.686245 0.255898 0.180947 0.185 Uiso 0.267(3) 1 calc R U P A 2
C9A C 0.7811(15) 0.2776(18) 0.2942(13) 0.098(2) Uani 0.267(3) 1 d D . P A 2
H9A1 H 0.849447 0.217798 0.296424 0.146 Uiso 0.267(3) 1 calc R U P A 2
H9A2 H 0.799584 0.332064 0.251588 0.146 Uiso 0.267(3) 1 calc R U P A 2
H9A3 H 0.766862 0.301811 0.337758 0.146 Uiso 0.267(3) 1 calc R U P A 2
C10A C 0.609(2) 0.197(2) 0.3623(11) 0.099(2) Uani 0.267(3) 1 d D . P A 2
H10D H 0.663328 0.131853 0.381773 0.149 Uiso 0.267(3) 1 calc R U P A 2
H10E H 0.591282 0.241325 0.395086 0.149 Uiso 0.267(3) 1 calc R U P A 2
H10F H 0.533665 0.184224 0.357469 0.149 Uiso 0.267(3) 1 calc R U P A 2
C11 C 0.1565(3) 0.8658(2) 0.03986(15) 0.0386(6) Uani 1 1 d . . . . .
C12 C 0.1692(3) 0.9375(2) 0.07214(15) 0.0415(6) Uani 1 1 d . . . . .
H12 H 0.199840 0.993262 0.039785 0.050 Uiso 1 1 calc R U . . .
C13 C 0.1435(3) 0.9392(2) 0.14502(16) 0.0432(7) Uani 1 1 d . . . . .
C14 C 0.1553(3) 0.9020(2) -0.04058(15) 0.0457(7) Uani 1 1 d . . . . .
H14A H 0.207688 0.848977 -0.063977 0.068 Uiso 1 1 calc R U . . .
H14B H 0.184913 0.964792 -0.060238 0.068 Uiso 1 1 calc R U . . .
H14C H 0.072500 0.915492 -0.049626 0.068 Uiso 1 1 calc R U . . .
C15 C 0.1355(4) 1.0407(2) 0.15991(18) 0.0567(9) Uani 1 1 d . . . . .
H15A H 0.051567 1.069654 0.178883 0.085 Uiso 1 1 calc R U . . .
H15B H 0.162544 1.088052 0.115016 0.085 Uiso 1 1 calc R U . . .
H15C H 0.187224 1.029726 0.195420 0.085 Uiso 1 1 calc R U . . .
C16 C 0.1085(3) 0.7168(2) 0.03558(14) 0.0361(6) Uani 1 1 d . . . . .
C17 C 0.1970(3) 0.6527(2) -0.00271(15) 0.0393(6) Uani 1 1 d . . . . .
C18 C 0.1600(3) 0.6087(2) -0.04590(15) 0.0443(7) Uani 1 1 d . . . . .
H18 H 0.219692 0.565457 -0.072057 0.053 Uiso 1 1 calc R U . . .
C19 C 0.0415(3) 0.6251(3) -0.05222(16) 0.0469(7) Uani 1 1 d . . . . .
C20 C -0.0454(3) 0.6856(2) -0.01155(17) 0.0466(7) Uani 1 1 d . . . . .
H20 H -0.128460 0.696286 -0.014085 0.056 Uiso 1 1 calc R U . . .
C21 C -0.0135(3) 0.7308(2) 0.03269(15) 0.0406(6) Uani 1 1 d . . . . .
C22 C 0.3296(3) 0.6345(3) -0.00059(17) 0.0480(7) Uani 1 1 d . . . . .
H22A H 0.376649 0.588160 -0.030810 0.072 Uiso 1 1 calc R U . . .
H22B H 0.344247 0.603698 0.049229 0.072 Uiso 1 1 calc R U . . .
H22C H 0.354102 0.699698 -0.018798 0.072 Uiso 1 1 calc R U . . .
C23 C 0.0058(4) 0.5789(3) -0.10195(19) 0.0606(9) Uani 1 1 d . . . . .
H23A H 0.077144 0.532639 -0.121574 0.091 Uiso 1 1 calc R U . . .
H23B H -0.027070 0.633544 -0.141623 0.091 Uiso 1 1 calc R U . . .
H23C H -0.055631 0.540600 -0.074830 0.091 Uiso 1 1 calc R U . . .
C24 C -0.1099(3) 0.7965(3) 0.07577(19) 0.0514(8) Uani 1 1 d . . . . .
H24A H -0.188447 0.806584 0.061791 0.077 Uiso 1 1 calc R U . . .
H24B H -0.090472 0.862928 0.066152 0.077 Uiso 1 1 calc R U . . .
H24C H -0.113371 0.762540 0.127326 0.077 Uiso 1 1 calc R U . . .
C25 C 0.0706(3) 0.8788(2) 0.26958(15) 0.0438(7) Uani 1 1 d . . . . .
C26 C 0.1419(3) 0.8589(2) 0.32216(16) 0.0472(7) Uani 1 1 d . . . . .
C27 C 0.0846(4) 0.8766(3) 0.38991(17) 0.0550(9) Uani 1 1 d . . . . .
H27 H 0.132374 0.863555 0.426052 0.066 Uiso 1 1 calc R U . . .
C28 C -0.0395(4) 0.9124(3) 0.40544(18) 0.0600(10) Uani 1 1 d . . . . .
C29 C -0.1075(4) 0.9304(3) 0.35199(19) 0.0604(9) Uani 1 1 d . . . . .
H29 H -0.192812 0.954119 0.362113 0.072 Uiso 1 1 calc R U . . .
C30 C -0.0546(3) 0.9149(2) 0.28395(17) 0.0521(8) Uani 1 1 d . . . . .
C31 C 0.2765(3) 0.8216(3) 0.30687(18) 0.0539(8) Uani 1 1 d . . . . .
H31A H 0.296205 0.756186 0.294040 0.081 Uiso 1 1 calc R U . . .
H31B H 0.310886 0.812257 0.349872 0.081 Uiso 1 1 calc R U . . .
H31C H 0.310442 0.871849 0.266687 0.081 Uiso 1 1 calc R U . . .
C32 C -0.1009(5) 0.9322(4) 0.4784(2) 0.0790(14) Uani 1 1 d . . . . .
H32A H -0.134812 1.005753 0.472730 0.119 Uiso 1 1 calc R U . . .
H32B H -0.041579 0.908104 0.511317 0.119 Uiso 1 1 calc R U . . .
H32C H -0.165991 0.895691 0.498340 0.119 Uiso 1 1 calc R U . . .
C33 C -0.1327(4) 0.9385(3) 0.2275(2) 0.0699(11) Uani 1 1 d . . . . .
H33A H -0.217083 0.941477 0.250848 0.105 Uiso 1 1 calc R U . . .
H33B H -0.105740 0.884959 0.201374 0.105 Uiso 1 1 calc R U . . .
H33C H -0.126292 1.004640 0.193631 0.105 Uiso 1 1 calc R U . . .
C34 C 0.1777(3) 0.2633(2) 0.31287(15) 0.0395(6) Uani 1 1 d . . . . .
C35 C 0.1136(3) 0.3043(2) 0.37168(15) 0.0422(6) Uani 1 1 d . . . . .
H35 H 0.028966 0.308903 0.381620 0.051 Uiso 1 1 calc R U . . .
C36 C 0.1581(3) 0.3392(2) 0.41732(14) 0.0392(6) Uani 1 1 d . . . . .
C37 C 0.1088(3) 0.2101(3) 0.28564(18) 0.0514(8) Uani 1 1 d . . . . .
H37A H 0.136247 0.217055 0.233768 0.077 Uiso 1 1 calc R U . . .
H37B H 0.022077 0.241319 0.294362 0.077 Uiso 1 1 calc R U . . .
H37C H 0.123534 0.137442 0.311171 0.077 Uiso 1 1 calc R U . . .
C38 C 0.0756(3) 0.3504(3) 0.48765(17) 0.0507(8) Uani 1 1 d . . . . .
H38A H 0.107561 0.295722 0.527589 0.076 Uiso 1 1 calc R U . . .
H38B H -0.005567 0.345877 0.485598 0.076 Uiso 1 1 calc R U . . .
H38C H 0.071283 0.416914 0.495290 0.076 Uiso 1 1 calc R U . . .
C39 C 0.3533(3) 0.2028(2) 0.23573(15) 0.0391(6) Uani 1 1 d . . . . .
C40 C 0.3936(3) 0.0974(2) 0.26348(17) 0.0455(7) Uani 1 1 d . . . . .
C41 C 0.4596(3) 0.0377(3) 0.21599(19) 0.0529(8) Uani 1 1 d . . . . .
H41 H 0.488761 -0.033565 0.234846 0.064 Uiso 1 1 calc R U . . .
C42 C 0.4840(3) 0.0789(3) 0.14223(19) 0.0549(9) Uani 1 1 d . . . . .
C43 C 0.4439(3) 0.1834(3) 0.11632(17) 0.0511(8) Uani 1 1 d . . . . .
H43 H 0.460994 0.212855 0.065936 0.061 Uiso 1 1 calc R U . . .
C44 C 0.3796(3) 0.2470(3) 0.16129(16) 0.0446(7) Uani 1 1 d . . . . .
C45 C 0.3703(4) 0.0478(3) 0.34305(19) 0.0564(8) Uani 1 1 d . . . . .
H45A H 0.295467 0.023888 0.354814 0.085 Uiso 1 1 calc R U . . .
H45B H 0.362384 0.097653 0.370337 0.085 Uiso 1 1 calc R U . . .
H45C H 0.438008 -0.010379 0.355814 0.085 Uiso 1 1 calc R U . . .
C46 C 0.5506(5) 0.0128(3) 0.0909(3) 0.0803(14) Uani 1 1 d . . . . .
H46A H 0.492244 -0.009059 0.074113 0.120 Uiso 1 1 calc R U . . .
H46B H 0.605591 -0.047436 0.115880 0.120 Uiso 1 1 calc R U . . .
H46C H 0.597333 0.052066 0.049479 0.120 Uiso 1 1 calc R U . . .
C47 C 0.3402(4) 0.3600(3) 0.13041(16) 0.0559(8) Uani 1 1 d . . . . .
H47A H 0.391163 0.395127 0.142300 0.084 Uiso 1 1 calc R U . . .
H47B H 0.255599 0.384332 0.150885 0.084 Uiso 1 1 calc R U . . .
H47C H 0.348037 0.374550 0.077863 0.084 Uiso 1 1 calc R U . . .
C48 C 0.3053(3) 0.3832(3) 0.45924(15) 0.0425(7) Uani 1 1 d . . . . .
C49 C 0.3669(3) 0.3044(3) 0.51020(17) 0.0541(8) Uani 1 1 d . . . . .
C50 C 0.4100(4) 0.3302(4) 0.56072(18) 0.0677(11) Uani 1 1 d . . . . .
H50 H 0.453313 0.277285 0.594709 0.081 Uiso 1 1 calc R U . . .
C51 C 0.3919(4) 0.4298(4) 0.56278(19) 0.0710(13) Uani 1 1 d . . . . .
C52 C 0.3292(4) 0.5063(3) 0.5131(2) 0.0657(12) Uani 1 1 d . . . . .
H52 H 0.315456 0.575346 0.514597 0.079 Uiso 1 1 calc R U . . .
C53 C 0.2856(3) 0.4847(3) 0.46081(16) 0.0500(8) Uani 1 1 d . . . . .
C54 C 0.3851(4) 0.1939(3) 0.5116(2) 0.0732(11) Uani 1 1 d . . . . .
H54A H 0.444358 0.151495 0.542943 0.110 Uiso 1 1 calc R U . . .
H54B H 0.414866 0.184966 0.462593 0.110 Uiso 1 1 calc R U . . .
H54C H 0.308032 0.173398 0.530138 0.110 Uiso 1 1 calc R U . . .
C55 C 0.4356(5) 0.4560(5) 0.6199(2) 0.104(2) Uani 1 1 d . . . . .
H55A H 0.466735 0.517933 0.598418 0.156 Uiso 1 1 calc R U . . .
H55B H 0.500072 0.399221 0.639199 0.156 Uiso 1 1 calc R U . . .
H55C H 0.368137 0.467853 0.659025 0.156 Uiso 1 1 calc R U . . .
C56 C 0.2178(4) 0.5687(3) 0.40762(18) 0.0617(10) Uani 1 1 d . . . . .
H56A H 0.265142 0.572992 0.359077 0.093 Uiso 1 1 calc R U . . .
H56B H 0.203742 0.633801 0.420032 0.093 Uiso 1 1 calc R U . . .
H56C H 0.139928 0.554516 0.408861 0.093 Uiso 1 1 calc R U . . .
O1 O 0.0359(3) 0.64549(18) 0.23583(12) 0.0577(6) Uani 1 1 d . . . . .
C57 C 0.0280(5) 0.5531(3) 0.2210(2) 0.0739(12) Uani 1 1 d . . . . .
H57A H 0.100505 0.497647 0.231885 0.089 Uiso 1 1 calc R U . . .
H57B H 0.021705 0.565708 0.169633 0.089 Uiso 1 1 calc R U . . .
C58 C -0.0823(4) 0.5248(4) 0.2684(2) 0.0724(11) Uani 1 1 d . . . . .
H58A H -0.072867 0.449764 0.283743 0.087 Uiso 1 1 calc R U . . .
H58B H -0.154326 0.556869 0.244329 0.087 Uiso 1 1 calc R U . . .
C59 C -0.0904(5) 0.5678(4) 0.3315(3) 0.0834(14) Uani 1 1 d . . . . .
H59A H -0.174996 0.583271 0.356404 0.100 Uiso 1 1 calc R U . . .
H59B H -0.039459 0.518798 0.366560 0.100 Uiso 1 1 calc R U . . .
C60 C -0.0460(4) 0.6617(4) 0.2993(2) 0.0730(11) Uani 1 1 d . . . . .
H60A H -0.113806 0.721382 0.287273 0.088 Uiso 1 1 calc R U . . .
H60B H -0.004344 0.673828 0.333088 0.088 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.041(3) . ?
Mg1 N1 2.047(2) . ?
Mg1 N2 2.054(3) . ?
Mg1 C1A 2.465(16) . ?
Mg1 P1 2.5390(16) . ?
Mg2 C6A 2.05(2) . ?
Mg2 N3 2.084(2) . ?
Mg2 N4 2.087(2) . ?
Mg2 C6 2.191(5) . ?
Mg2 P1A 2.337(4) . ?
Mg2 P1 2.6844(14) . ?
Mg2 P2A 3.059(10) . ?
N1 C11 1.334(4) . ?
N1 C16 1.435(4) . ?
N2 C13 1.329(4) . ?
N2 C25 1.447(4) . ?
N3 C34 1.324(4) . ?
N3 C39 1.435(4) . ?
N4 C36 1.331(4) . ?
N4 C48 1.434(4) . ?
P1 C1 1.697(3) . ?
P2 C6 1.639(4) . ?
P2 C1 1.868(5) . ?
C1 C2 1.551(7) . ?
C2 C3 1.506(8) . ?
C2 C4 1.547(8) . ?
C2 C5 1.548(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.540(10) . ?
C7 C8 1.504(11) . ?
C7 C9 1.534(10) . ?
C7 C10 1.596(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
P1A C1A 1.663(13) . ?
P1A P2A 2.257(13) . ?
P2A C6A 1.663(12) . ?
C1A C2A 1.560(17) . ?
C2A C5A 1.512(17) . ?
C2A C4A 1.524(19) . ?
C2A C3A 1.556(19) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6A C7A 1.503(19) . ?
C7A C9A 1.510(19) . ?
C7A C10A 1.51(2) . ?
C7A C8A 1.524(19) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 C12 1.405(4) . ?
C11 C14 1.513(4) . ?
C12 C13 1.402(4) . ?
C12 H12 0.9500 . ?
C13 C15 1.520(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.395(4) . ?
C16 C17 1.404(4) . ?
C17 C18 1.394(4) . ?
C17 C22 1.506(4) . ?
C18 C19 1.367(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(5) . ?
C19 C23 1.515(4) . ?
C20 C21 1.390(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.509(4) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.395(5) . ?
C25 C30 1.395(5) . ?
C26 C27 1.407(4) . ?
C26 C31 1.498(5) . ?
C27 C28 1.385(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(6) . ?
C28 C32 1.519(4) . ?
C29 C30 1.393(5) . ?
C29 H29 0.9500 . ?
C30 C33 1.504(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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 1.410(4) . ?
C34 C37 1.516(4) . ?
C35 C36 1.399(4) . ?
C35 H35 0.9500 . ?
C36 C38 1.515(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.400(5) . ?
C39 C44 1.407(4) . ?
C40 C41 1.396(5) . ?
C40 C45 1.505(5) . ?
C41 C42 1.386(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(5) . ?
C42 C46 1.512(5) . ?
C43 C44 1.392(4) . ?
C43 H43 0.9500 . ?
C44 C47 1.500(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
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 C53 1.394(5) . ?
C48 C49 1.403(5) . ?
C49 C50 1.393(5) . ?
C49 C54 1.504(6) . ?
C50 C51 1.372(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(7) . ?
C51 C55 1.516(5) . ?
C52 C53 1.393(5) . ?
C52 H52 0.9500 . ?
C53 C56 1.495(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O1 C60 1.421(5) . ?
O1 C57 1.452(4) . ?
C57 C58 1.482(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.513(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.468(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 N1 106.58(11) . . ?
O1 Mg1 N2 107.05(11) . . ?
N1 Mg1 N2 94.31(10) . . ?
O1 Mg1 C1A 125.8(3) . . ?
N1 Mg1 C1A 107.9(3) . . ?
N2 Mg1 C1A 110.7(3) . . ?
O1 Mg1 P1 93.43(9) . . ?
N1 Mg1 P1 122.57(8) . . ?
N2 Mg1 P1 130.66(9) . . ?
C6A Mg2 N3 117.5(6) . . ?
C6A Mg2 N4 123.2(5) . . ?
N3 Mg2 N4 90.21(9) . . ?
N3 Mg2 C6 122.71(17) . . ?
N4 Mg2 C6 130.54(16) . . ?
C6A Mg2 P1A 77.6(4) . . ?
N3 Mg2 P1A 129.58(13) . . ?
N4 Mg2 P1A 122.90(13) . . ?
N3 Mg2 P1 118.48(8) . . ?
N4 Mg2 P1 111.11(8) . . ?
C6 Mg2 P1 86.11(14) . . ?
C6A Mg2 P2A 30.6(4) . . ?
N3 Mg2 P2A 130.9(3) . . ?
N4 Mg2 P2A 135.6(3) . . ?
P1A Mg2 P2A 47.1(2) . . ?
C11 N1 C16 116.4(2) . . ?
C11 N1 Mg1 118.29(19) . . ?
C16 N1 Mg1 125.30(17) . . ?
C13 N2 C25 117.6(2) . . ?
C13 N2 Mg1 118.53(19) . . ?
C25 N2 Mg1 123.85(19) . . ?
C34 N3 C39 117.5(2) . . ?
C34 N3 Mg2 121.37(19) . . ?
C39 N3 Mg2 121.11(18) . . ?
C36 N4 C48 118.0(2) . . ?
C36 N4 Mg2 121.21(18) . . ?
C48 N4 Mg2 120.51(18) . . ?
C1 P1 Mg1 118.55(12) . . ?
C1 P1 Mg2 99.11(13) . . ?
Mg1 P1 Mg2 142.30(5) . . ?
C6 P2 C1 108.7(3) . . ?
C2 C1 P1 127.3(3) . . ?
C2 C1 P2 108.7(3) . . ?
P1 C1 P2 124.0(2) . . ?
C3 C2 C4 111.1(5) . . ?
C3 C2 C5 106.5(5) . . ?
C4 C2 C5 107.7(6) . . ?
C3 C2 C1 109.3(5) . . ?
C4 C2 C1 111.2(5) . . ?
C5 C2 C1 110.9(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 P2 118.1(5) . . ?
C7 C6 Mg2 120.0(4) . . ?
P2 C6 Mg2 121.9(3) . . ?
C8 C7 C9 108.6(7) . . ?
C8 C7 C6 114.4(7) . . ?
C9 C7 C6 116.3(8) . . ?
C8 C7 C10 100.7(9) . . ?
C9 C7 C10 103.4(7) . . ?
C6 C7 C10 111.8(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1A P1A P2A 118.6(7) . . ?
C1A P1A Mg2 157.9(7) . . ?
P2A P1A Mg2 83.5(3) . . ?
C6A P2A P1A 88.0(8) . . ?
C6A P2A Mg2 38.7(7) . . ?
P1A P2A Mg2 49.4(2) . . ?
C2A C1A P1A 118.1(12) . . ?
C2A C1A Mg1 130.3(10) . . ?
P1A C1A Mg1 111.6(7) . . ?
C5A C2A C4A 104(2) . . ?
C5A C2A C3A 104(2) . . ?
C4A C2A C3A 104(3) . . ?
C5A C2A C1A 103.0(15) . . ?
C4A C2A C1A 114.9(18) . . ?
C3A C2A C1A 125(3) . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2A C4A H4A1 109.5 . . ?
C2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C2A C5A H5A1 109.5 . . ?
C2A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C2A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C7A C6A P2A 102.8(15) . . ?
C7A C6A Mg2 143.8(14) . . ?
P2A C6A Mg2 110.7(10) . . ?
C6A C7A C9A 114(2) . . ?
C6A C7A C10A 88.3(16) . . ?
C9A C7A C10A 112(2) . . ?
C6A C7A C8A 105.6(19) . . ?
C9A C7A C8A 116(2) . . ?
C10A C7A C8A 117(2) . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N1 C11 C12 124.8(3) . . ?
N1 C11 C14 119.5(3) . . ?
C12 C11 C14 115.7(3) . . ?
C13 C12 C11 129.6(3) . . ?
C13 C12 H12 115.2 . . ?
C11 C12 H12 115.2 . . ?
N2 C13 C12 124.3(3) . . ?
N2 C13 C15 119.8(3) . . ?
C12 C13 C15 115.9(3) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.8(3) . . ?
C21 C16 N1 119.5(2) . . ?
C17 C16 N1 120.6(3) . . ?
C18 C17 C16 118.3(3) . . ?
C18 C17 C22 119.9(3) . . ?
C16 C17 C22 121.7(3) . . ?
C19 C18 C17 122.8(3) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C18 C19 C20 118.0(3) . . ?
C18 C19 C23 121.0(3) . . ?
C20 C19 C23 121.0(3) . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C16 119.4(3) . . ?
C20 C21 C24 120.2(3) . . ?
C16 C21 C24 120.4(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 120.8(3) . . ?
C26 C25 N2 120.5(3) . . ?
C30 C25 N2 118.6(3) . . ?
C25 C26 C27 118.3(3) . . ?
C25 C26 C31 121.2(3) . . ?
C27 C26 C31 120.5(3) . . ?
C28 C27 C26 121.9(4) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 118.1(3) . . ?
C27 C28 C32 121.8(4) . . ?
C29 C28 C32 120.2(4) . . ?
C28 C29 C30 122.0(4) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C25 118.8(4) . . ?
C29 C30 C33 119.6(4) . . ?
C25 C30 C33 121.6(3) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 124.0(3) . . ?
N3 C34 C37 120.8(3) . . ?
C35 C34 C37 115.2(3) . . ?
C36 C35 C34 128.6(3) . . ?
C36 C35 H35 115.7 . . ?
C34 C35 H35 115.7 . . ?
N4 C36 C35 124.5(2) . . ?
N4 C36 C38 119.6(3) . . ?
C35 C36 C38 115.9(3) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 120.2(3) . . ?
C40 C39 N3 120.6(3) . . ?
C44 C39 N3 119.2(3) . . ?
C41 C40 C39 118.8(3) . . ?
C41 C40 C45 119.5(3) . . ?
C39 C40 C45 121.7(3) . . ?
C42 C41 C40 122.2(3) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C43 C42 C41 117.8(3) . . ?
C43 C42 C46 120.4(3) . . ?
C41 C42 C46 121.7(4) . . ?
C42 C43 C44 122.5(3) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C43 C44 C39 118.5(3) . . ?
C43 C44 C47 120.2(3) . . ?
C39 C44 C47 121.2(3) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C53 C48 C49 120.1(3) . . ?
C53 C48 N4 120.2(3) . . ?
C49 C48 N4 119.6(3) . . ?
C50 C49 C48 118.7(4) . . ?
C50 C49 C54 120.1(4) . . ?
C48 C49 C54 121.3(3) . . ?
C51 C50 C49 121.9(4) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C50 C51 C52 118.7(3) . . ?
C50 C51 C55 121.1(5) . . ?
C52 C51 C55 120.2(5) . . ?
C51 C52 C53 121.7(4) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C52 C53 C48 118.9(4) . . ?
C52 C53 C56 120.8(3) . . ?
C48 C53 C56 120.3(3) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C60 O1 C57 109.9(3) . . ?
C60 O1 Mg1 128.7(2) . . ?
C57 O1 Mg1 120.5(2) . . ?
O1 C57 C58 105.9(3) . . ?
O1 C57 H57A 110.6 . . ?
C58 C57 H57A 110.6 . . ?
O1 C57 H57B 110.6 . . ?
C58 C57 H57B 110.6 . . ?
H57A C57 H57B 108.7 . . ?
C57 C58 C59 101.7(3) . . ?
C57 C58 H58A 111.4 . . ?
C59 C58 H58A 111.4 . . ?
C57 C58 H58B 111.4 . . ?
C59 C58 H58B 111.4 . . ?
H58A C58 H58B 109.3 . . ?
C60 C59 C58 104.8(4) . . ?
C60 C59 H59A 110.8 . . ?
C58 C59 H59A 110.8 . . ?
C60 C59 H59B 110.8 . . ?
C58 C59 H59B 110.8 . . ?
H59A C59 H59B 108.9 . . ?
O1 C60 C59 105.7(3) . . ?
O1 C60 H60A 110.6 . . ?
C59 C60 H60A 110.6 . . ?
O1 C60 H60B 110.6 . . ?
C59 C60 H60B 110.6 . . ?
H60A C60 H60B 108.7 . . ?

_refine_diff_density_max         1.006
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.055



####################################################################### 
# 
# 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_Cj1347
_database_code_depnum_ccdc_archive 'CCDC 2123994'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2021-12-15 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            'C54 H76 Mg2 N6 Si2'
_chemical_formula_weight         914.00

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   12.195(2)
_cell_length_b                   22.685(5)
_cell_length_c                   20.460(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.65(3)
_cell_angle_gamma                90
_cell_volume                     5523(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5398
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      22.31

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.126
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9820
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84107
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.937
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11987
_reflns_number_gt                11347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+3.0684P] 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         11987
_refine_ls_number_parameters     599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Si1 Si 0.06708(3) 0.62744(2) 0.18451(2) 0.01759(8) Uani 1 1 d . . . . .
Mg1 Mg 0.14323(3) 0.45294(2) 0.23309(2) 0.01671(9) Uani 1 1 d . . . . .
N1 N 0.02801(9) 0.43418(5) 0.28837(5) 0.0190(2) Uani 1 1 d . . . . .
C1 C 0.20724(9) 0.59493(5) 0.22333(6) 0.0146(2) Uani 1 1 d . . . . .
Si2 Si 0.43517(3) 0.41277(2) 0.30608(2) 0.02381(9) Uani 1 1 d . . . . .
Mg2 Mg 0.38622(3) 0.60668(2) 0.26574(2) 0.01527(9) Uani 1 1 d . . . . .
N2 N 0.05685(8) 0.40978(4) 0.15112(5) 0.0169(2) Uani 1 1 d . . . . .
C2 C 0.32374(9) 0.51493(5) 0.26376(5) 0.0147(2) Uani 1 1 d . . . . .
N3 N 0.31840(9) 0.45781(5) 0.27151(5) 0.0185(2) Uani 1 1 d . . . . .
C3 C 0.08375(12) 0.66364(7) 0.10533(7) 0.0326(3) Uani 1 1 d . . . . .
H3A H 0.132653 0.698177 0.116085 0.049 Uiso 1 1 calc R U . . .
H3B H 0.009962 0.676045 0.079460 0.049 Uiso 1 1 calc R U . . .
H3C H 0.117390 0.635701 0.078864 0.049 Uiso 1 1 calc R U . . .
N4 N 0.21035(8) 0.53776(5) 0.23356(5) 0.0175(2) Uani 1 1 d . . . . .
C4 C 0.03102(13) 0.68305(6) 0.24405(8) 0.0319(3) Uani 1 1 d . . . . .
H4A H 0.086135 0.715143 0.250292 0.048 Uiso 1 1 calc R U . . .
H4B H 0.032182 0.664154 0.287264 0.048 Uiso 1 1 calc R U . . .
H4C H -0.044139 0.698977 0.225752 0.048 Uiso 1 1 calc R U . . .
N5 N 0.43789(8) 0.65560(5) 0.35082(5) 0.0175(2) Uani 1 1 d . . . . .
C5 C -0.04844(11) 0.57155(6) 0.16624(7) 0.0249(3) Uani 1 1 d . . . . .
H5A H -0.120168 0.591464 0.148709 0.037 Uiso 1 1 calc R U . . .
H5B H -0.052219 0.550507 0.207522 0.037 Uiso 1 1 calc R U . . .
H5C H -0.033444 0.543405 0.132923 0.037 Uiso 1 1 calc R U . . .
N6 N 0.50906(9) 0.64015(5) 0.22252(5) 0.0177(2) Uani 1 1 d . . . . .
C6 C 0.46337(19) 0.36636(8) 0.23641(9) 0.0481(5) Uani 1 1 d . . . . .
H6A H 0.395649 0.343943 0.216368 0.072 Uiso 1 1 calc R U . . .
H6B H 0.525030 0.339017 0.253915 0.072 Uiso 1 1 calc R U . . .
H6C H 0.484263 0.391713 0.202309 0.072 Uiso 1 1 calc R U . . .
C7 C 0.56248(12) 0.45585(7) 0.34488(7) 0.0330(3) Uani 1 1 d . . . . .
H7A H 0.581891 0.482515 0.311454 0.050 Uiso 1 1 calc R U . . .
H7B H 0.625232 0.428840 0.361169 0.050 Uiso 1 1 calc R U . . .
H7C H 0.547445 0.478915 0.382460 0.050 Uiso 1 1 calc R U . . .
C8 C 0.39265(15) 0.36645(8) 0.37175(9) 0.0407(4) Uani 1 1 d . . . . .
H8A H 0.363239 0.391814 0.402705 0.061 Uiso 1 1 calc R U . . .
H8B H 0.458069 0.344668 0.396539 0.061 Uiso 1 1 calc R U . . .
H8C H 0.334329 0.338536 0.350497 0.061 Uiso 1 1 calc R U . . .
C9 C 0.10909(10) 0.38471(5) 0.10108(6) 0.0172(2) Uani 1 1 d . . . . .
C10 C 0.15516(10) 0.42080(6) 0.05834(6) 0.0205(2) Uani 1 1 d . . . . .
C11 C 0.15125(13) 0.48704(6) 0.06317(7) 0.0299(3) Uani 1 1 d . . . . .
H11A H 0.187345 0.504588 0.029483 0.045 Uiso 1 1 calc R U . . .
H11B H 0.191044 0.499532 0.107952 0.045 Uiso 1 1 calc R U . . .
H11C H 0.072818 0.500057 0.055230 0.045 Uiso 1 1 calc R U . . .
C12 C 0.20393(10) 0.39446(6) 0.01003(6) 0.0212(2) Uani 1 1 d . . . . .
H12 H 0.235612 0.418930 -0.018705 0.025 Uiso 1 1 calc R U . . .
C13 C 0.20779(10) 0.33360(6) 0.00247(6) 0.0200(2) Uani 1 1 d . . . . .
C14 C 0.25402(11) 0.30698(6) -0.05350(6) 0.0247(3) Uani 1 1 d . . . . .
H14A H 0.270237 0.265129 -0.044194 0.037 Uiso 1 1 calc R U . . .
H14B H 0.323304 0.327508 -0.056810 0.037 Uiso 1 1 calc R U . . .
H14C H 0.198527 0.311022 -0.095860 0.037 Uiso 1 1 calc R U . . .
C15 C 0.16510(10) 0.29867(6) 0.04721(6) 0.0196(2) Uani 1 1 d . . . . .
H15 H 0.168273 0.256994 0.043491 0.023 Uiso 1 1 calc R U . . .
C16 C 0.11785(10) 0.32315(5) 0.09727(6) 0.0179(2) Uani 1 1 d . . . . .
C17 C 0.07944(11) 0.28372(6) 0.14733(7) 0.0225(3) Uani 1 1 d . . . . .
H17A H 0.087913 0.242376 0.135443 0.034 Uiso 1 1 calc R U . . .
H17B H 0.000316 0.291790 0.146834 0.034 Uiso 1 1 calc R U . . .
H17C H 0.125160 0.291390 0.192225 0.034 Uiso 1 1 calc R U . . .
C18 C -0.12257(11) 0.38987(6) 0.07143(7) 0.0234(3) Uani 1 1 d . . . . .
H18A H -0.097988 0.414231 0.037761 0.035 Uiso 1 1 calc R U . . .
H18B H -0.202611 0.396779 0.069283 0.035 Uiso 1 1 calc R U . . .
H18C H -0.110604 0.348174 0.062570 0.035 Uiso 1 1 calc R U . . .
C19 C -0.05532(10) 0.40599(5) 0.14054(6) 0.0183(2) Uani 1 1 d . . . . .
C20 C -0.11744(10) 0.41601(5) 0.18984(7) 0.0208(2) Uani 1 1 d . . . . .
H20 H -0.196648 0.417827 0.174026 0.025 Uiso 1 1 calc R U . . .
C21 C -0.07868(10) 0.42372(5) 0.25935(7) 0.0206(2) Uani 1 1 d . . . . .
C22 C -0.16606(12) 0.41925(7) 0.30149(8) 0.0307(3) Uani 1 1 d . . . . .
H22A H -0.156163 0.382072 0.326491 0.046 Uiso 1 1 calc R U . . .
H22B H -0.241348 0.420423 0.272292 0.046 Uiso 1 1 calc R U . . .
H22C H -0.157226 0.452362 0.332979 0.046 Uiso 1 1 calc R U . . .
C23 C 0.06428(10) 0.43198(6) 0.36002(6) 0.0204(2) Uani 1 1 d . . . . .
C24 C 0.07975(11) 0.48409(6) 0.39798(7) 0.0240(3) Uani 1 1 d . . . . .
C25 C 0.04896(14) 0.54325(6) 0.36541(8) 0.0318(3) Uani 1 1 d . . . . .
H25A H 0.050105 0.573161 0.400110 0.048 Uiso 1 1 calc R U . . .
H25B H -0.026490 0.541149 0.336501 0.048 Uiso 1 1 calc R U . . .
H25C H 0.103278 0.553852 0.338471 0.048 Uiso 1 1 calc R U . . .
C26 C 0.12509(12) 0.48037(6) 0.46661(7) 0.0283(3) Uani 1 1 d . . . . .
H26 H 0.133853 0.515459 0.492577 0.034 Uiso 1 1 calc R U . . .
C27 C 0.15785(12) 0.42704(7) 0.49826(7) 0.0279(3) Uani 1 1 d . . . . .
C28 C 0.21153(15) 0.42421(9) 0.57222(8) 0.0406(4) Uani 1 1 d . . . . .
H28A H 0.177478 0.392100 0.592974 0.061 Uiso 1 1 calc R U . . .
H28B H 0.199515 0.461660 0.593487 0.061 Uiso 1 1 calc R U . . .
H28C H 0.292348 0.417036 0.578125 0.061 Uiso 1 1 calc R U . . .
C29 C 0.14059(12) 0.37596(6) 0.45954(7) 0.0270(3) Uani 1 1 d . . . . .
H29 H 0.161583 0.339037 0.480469 0.032 Uiso 1 1 calc R U . . .
C30 C 0.09355(11) 0.37738(6) 0.39116(7) 0.0235(3) Uani 1 1 d . . . . .
C31 C 0.07432(14) 0.32105(6) 0.35112(8) 0.0322(3) Uani 1 1 d . . . . .
H31A H 0.096751 0.287334 0.381011 0.048 Uiso 1 1 calc R U . . .
H31B H 0.119205 0.321596 0.316828 0.048 Uiso 1 1 calc R U . . .
H31C H -0.005496 0.317610 0.329513 0.048 Uiso 1 1 calc R U . . .
C32 C 0.49998(10) 0.63072(5) 0.15201(6) 0.0181(2) Uani 1 1 d . . . . .
C33 C 0.54629(11) 0.58011(6) 0.12928(6) 0.0210(2) Uani 1 1 d . . . . .
C34 C 0.60958(13) 0.53547(6) 0.17797(7) 0.0296(3) Uani 1 1 d . . . . .
H34A H 0.556100 0.511501 0.195897 0.044 Uiso 1 1 calc R U . . .
H34B H 0.660071 0.555993 0.214809 0.044 Uiso 1 1 calc R U . . .
H34C H 0.653688 0.509938 0.154842 0.044 Uiso 1 1 calc R U . . .
C35 C 0.53409(12) 0.57199(6) 0.06025(6) 0.0241(3) Uani 1 1 d . . . . .
H35 H 0.565850 0.537952 0.044630 0.029 Uiso 1 1 calc R U . . .
C36 C 0.47686(12) 0.61226(6) 0.01388(6) 0.0252(3) Uani 1 1 d . . . . .
C37 C 0.47157(15) 0.60446(7) -0.06017(7) 0.0358(3) Uani 1 1 d . . . . .
H37A H 0.518439 0.634426 -0.075203 0.054 Uiso 1 1 calc R U . . .
H37B H 0.393646 0.608758 -0.085100 0.054 Uiso 1 1 calc R U . . .
H37C H 0.499208 0.565136 -0.068188 0.054 Uiso 1 1 calc R U . . .
C38 C 0.42927(11) 0.66146(6) 0.03769(6) 0.0243(3) Uani 1 1 d . . . . .
H38 H 0.388362 0.688870 0.006537 0.029 Uiso 1 1 calc R U . . .
C39 C 0.44018(10) 0.67148(6) 0.10612(6) 0.0210(2) Uani 1 1 d . . . . .
C40 C 0.39117(12) 0.72615(6) 0.13039(7) 0.0287(3) Uani 1 1 d . . . . .
H40A H 0.351047 0.748968 0.091839 0.043 Uiso 1 1 calc R U . . .
H40B H 0.451800 0.750176 0.156790 0.043 Uiso 1 1 calc R U . . .
H40C H 0.338791 0.714864 0.158337 0.043 Uiso 1 1 calc R U . . .
C41 C 0.68541(11) 0.69186(7) 0.21956(7) 0.0276(3) Uani 1 1 d . . . . .
H41A H 0.718543 0.657293 0.202570 0.041 Uiso 1 1 calc R U . . .
H41B H 0.744022 0.713451 0.250858 0.041 Uiso 1 1 calc R U . . .
H41C H 0.651849 0.717621 0.182051 0.041 Uiso 1 1 calc R U . . .
C42 C 0.59539(10) 0.67206(6) 0.25545(6) 0.0202(2) Uani 1 1 d . . . . .
C43 C 0.60932(11) 0.69005(6) 0.32255(6) 0.0232(3) Uani 1 1 d . . . . .
H43 H 0.679226 0.708277 0.341412 0.028 Uiso 1 1 calc R U . . .
C44 C 0.53454(10) 0.68489(6) 0.36575(6) 0.0205(2) Uani 1 1 d . . . . .
C45 C 0.56932(12) 0.71545(7) 0.43292(7) 0.0287(3) Uani 1 1 d . . . . .
H45A H 0.507431 0.740227 0.440472 0.043 Uiso 1 1 calc R U . . .
H45B H 0.635464 0.740071 0.433236 0.043 Uiso 1 1 calc R U . . .
H45C H 0.587556 0.685830 0.468513 0.043 Uiso 1 1 calc R U . . .
C46 C 0.36161(10) 0.66243(5) 0.39456(6) 0.0172(2) Uani 1 1 d . . . . .
C47 C 0.29087(11) 0.71184(6) 0.38678(7) 0.0214(2) Uani 1 1 d . . . . .
C48 C 0.29747(13) 0.75779(6) 0.33465(8) 0.0321(3) Uani 1 1 d . . . . .
H48A H 0.237839 0.787016 0.333321 0.048 Uiso 1 1 calc R U . . .
H48B H 0.288027 0.738888 0.290694 0.048 Uiso 1 1 calc R U . . .
H48C H 0.370825 0.777364 0.345996 0.048 Uiso 1 1 calc R U . . .
C49 C 0.21472(11) 0.71751(6) 0.42847(7) 0.0269(3) Uani 1 1 d . . . . .
H49 H 0.166512 0.750876 0.423334 0.032 Uiso 1 1 calc R U . . .
C50 C 0.20720(11) 0.67602(6) 0.47711(7) 0.0267(3) Uani 1 1 d . . . . .
C51 C 0.12351(15) 0.68269(9) 0.52132(9) 0.0439(4) Uani 1 1 d . . . . .
H51A H 0.076240 0.717322 0.507142 0.066 Uiso 1 1 calc R U . . .
H51B H 0.163872 0.687669 0.567977 0.066 Uiso 1 1 calc R U . . .
H51C H 0.076174 0.647399 0.517499 0.066 Uiso 1 1 calc R U . . .
C52 C 0.27809(12) 0.62743(6) 0.48361(7) 0.0254(3) Uani 1 1 d . . . . .
H52 H 0.274291 0.598758 0.516889 0.030 Uiso 1 1 calc R U . . .
C53 C 0.35483(11) 0.61945(6) 0.44269(6) 0.0210(2) Uani 1 1 d . . . . .
C54 C 0.42862(14) 0.56568(7) 0.45048(7) 0.0329(3) Uani 1 1 d . . . . .
H54A H 0.412569 0.540812 0.486426 0.049 Uiso 1 1 calc R U . . .
H54B H 0.507680 0.577752 0.461681 0.049 Uiso 1 1 calc R U . . .
H54C H 0.413695 0.543414 0.408411 0.049 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
Si1 C3 1.8667(15) . ?
Si1 C5 1.8712(14) . ?
Si1 C1 1.8712(13) . ?
Si1 C4 1.8717(15) . ?
Mg1 N2 2.0266(12) . ?
Mg1 N1 2.0324(12) . ?
Mg1 N4 2.0903(12) . ?
Mg1 N3 2.1113(12) . ?
Mg1 C2 2.5715(13) . ?
N1 C21 1.3279(17) . ?
N1 C23 1.4364(17) . ?
C1 N4 1.3130(16) . ?
C1 Mg2 2.1814(13) . ?
Si2 N3 1.7695(11) . ?
Si2 C7 1.8591(17) . ?
Si2 C6 1.8637(17) . ?
Si2 C8 1.8664(16) . ?
Mg2 N5 2.0441(11) . ?
Mg2 N6 2.0452(12) . ?
Mg2 C2 2.2137(13) . ?
Mg2 N4 2.6190(12) . ?
N2 C19 1.3400(16) . ?
N2 C9 1.4364(16) . ?
C2 N3 1.3088(16) . ?
C2 N4 1.4792(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N5 C44 1.3291(16) . ?
N5 C46 1.4335(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N6 C42 1.3325(16) . ?
N6 C32 1.4384(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.4021(17) . ?
C9 C16 1.4040(17) . ?
C10 C12 1.3948(18) . ?
C10 C11 1.5072(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.3912(19) . ?
C12 H12 0.9500 . ?
C13 C15 1.3949(18) . ?
C13 C14 1.5088(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.3957(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.5097(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.5158(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.4064(18) . ?
C20 C21 1.4079(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.5138(18) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C30 1.4028(18) . ?
C23 C24 1.4041(18) . ?
C24 C26 1.394(2) . ?
C24 C25 1.5088(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.389(2) . ?
C26 H26 0.9500 . ?
C27 C29 1.393(2) . ?
C27 C28 1.513(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.391(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.5084(19) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.4029(18) . ?
C32 C39 1.4031(18) . ?
C33 C35 1.3997(17) . ?
C33 C34 1.5089(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.390(2) . ?
C35 H35 0.9500 . ?
C36 C38 1.394(2) . ?
C36 C37 1.5127(18) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.3956(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.5074(19) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.5163(17) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.4064(17) . ?
C43 C44 1.4070(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.5145(17) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C53 1.4009(18) . ?
C46 C47 1.4022(17) . ?
C47 C49 1.3977(19) . ?
C47 C48 1.5061(19) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.387(2) . ?
C49 H49 0.9500 . ?
C50 C52 1.389(2) . ?
C50 C51 1.5125(19) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.3975(18) . ?
C52 H52 0.9500 . ?
C53 C54 1.5034(18) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
C3 Si1 C5 110.18(7) . . ?
C3 Si1 C1 106.19(6) . . ?
C5 Si1 C1 113.30(6) . . ?
C3 Si1 C4 110.74(8) . . ?
C5 Si1 C4 108.23(7) . . ?
C1 Si1 C4 108.20(6) . . ?
N2 Mg1 N1 93.55(5) . . ?
N2 Mg1 N4 125.49(4) . . ?
N1 Mg1 N4 120.52(4) . . ?
N2 Mg1 N3 129.31(5) . . ?
N1 Mg1 N3 124.77(5) . . ?
N4 Mg1 N3 65.60(4) . . ?
N2 Mg1 C2 136.74(4) . . ?
N1 Mg1 C2 129.64(4) . . ?
N4 Mg1 C2 35.11(4) . . ?
N3 Mg1 C2 30.49(4) . . ?
C21 N1 C23 120.17(11) . . ?
C21 N1 Mg1 121.19(9) . . ?
C23 N1 Mg1 118.64(8) . . ?
N4 C1 Si1 116.66(9) . . ?
N4 C1 Mg2 93.77(8) . . ?
Si1 C1 Mg2 149.55(6) . . ?
N3 Si2 C7 113.00(6) . . ?
N3 Si2 C6 106.72(8) . . ?
C7 Si2 C6 110.29(9) . . ?
N3 Si2 C8 106.66(7) . . ?
C7 Si2 C8 109.05(8) . . ?
C6 Si2 C8 111.07(9) . . ?
N5 Mg2 N6 92.77(5) . . ?
N5 Mg2 C1 120.00(5) . . ?
N6 Mg2 C1 129.59(5) . . ?
N5 Mg2 C2 124.51(5) . . ?
N6 Mg2 C2 128.53(4) . . ?
C1 Mg2 C2 64.37(4) . . ?
N5 Mg2 N4 128.38(4) . . ?
N6 Mg2 N4 138.59(4) . . ?
C1 Mg2 N4 30.02(4) . . ?
C2 Mg2 N4 34.36(4) . . ?
C19 N2 C9 117.12(10) . . ?
C19 N2 Mg1 119.46(9) . . ?
C9 N2 Mg1 123.35(8) . . ?
N3 C2 N4 109.29(10) . . ?
N3 C2 Mg2 162.69(9) . . ?
N4 C2 Mg2 87.99(7) . . ?
N3 C2 Mg1 54.93(6) . . ?
N4 C2 Mg1 54.37(6) . . ?
Mg2 C2 Mg1 142.33(5) . . ?
C2 N3 Si2 124.27(9) . . ?
C2 N3 Mg1 94.59(7) . . ?
Si2 N3 Mg1 141.13(6) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 N4 C2 113.84(10) . . ?
C1 N4 Mg1 155.64(9) . . ?
C2 N4 Mg1 90.51(7) . . ?
C1 N4 Mg2 56.21(6) . . ?
C2 N4 Mg2 57.64(6) . . ?
Mg1 N4 Mg2 148.10(5) . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C44 N5 C46 117.81(10) . . ?
C44 N5 Mg2 124.03(8) . . ?
C46 N5 Mg2 117.99(8) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C42 N6 C32 117.82(10) . . ?
C42 N6 Mg2 123.74(8) . . ?
C32 N6 Mg2 118.40(8) . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C16 120.03(11) . . ?
C10 C9 N2 120.94(11) . . ?
C16 C9 N2 118.97(11) . . ?
C12 C10 C9 118.89(12) . . ?
C12 C10 C11 119.87(11) . . ?
C9 C10 C11 121.23(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C10 122.28(12) . . ?
C13 C12 H12 118.9 . . ?
C10 C12 H12 118.9 . . ?
C12 C13 C15 117.66(11) . . ?
C12 C13 C14 120.60(12) . . ?
C15 C13 C14 121.73(12) . . ?
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 . . ?
C13 C15 C16 121.94(12) . . ?
C13 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C9 119.02(11) . . ?
C15 C16 C17 120.10(11) . . ?
C9 C16 C17 120.86(11) . . ?
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 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C20 124.40(12) . . ?
N2 C19 C18 119.39(11) . . ?
C20 C19 C18 116.21(11) . . ?
C19 C20 C21 129.07(12) . . ?
C19 C20 H20 115.5 . . ?
C21 C20 H20 115.5 . . ?
N1 C21 C20 123.58(11) . . ?
N1 C21 C22 120.03(12) . . ?
C20 C21 C22 116.40(12) . . ?
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 . . ?
C30 C23 C24 120.13(12) . . ?
C30 C23 N1 119.01(11) . . ?
C24 C23 N1 120.62(11) . . ?
C26 C24 C23 118.80(13) . . ?
C26 C24 C25 120.26(12) . . ?
C23 C24 C25 120.94(12) . . ?
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 . . ?
C27 C26 C24 122.16(13) . . ?
C27 C26 H26 118.9 . . ?
C24 C26 H26 118.9 . . ?
C26 C27 C29 117.85(13) . . ?
C26 C27 C28 121.36(14) . . ?
C29 C27 C28 120.79(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C27 122.01(13) . . ?
C30 C29 H29 119.0 . . ?
C27 C29 H29 119.0 . . ?
C29 C30 C23 119.01(12) . . ?
C29 C30 C31 120.48(12) . . ?
C23 C30 C31 120.50(12) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C39 120.36(11) . . ?
C33 C32 N6 120.40(11) . . ?
C39 C32 N6 119.19(11) . . ?
C35 C33 C32 118.73(12) . . ?
C35 C33 C34 120.25(12) . . ?
C32 C33 C34 121.01(11) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C33 121.92(13) . . ?
C36 C35 H35 119.0 . . ?
C33 C35 H35 119.0 . . ?
C35 C36 C38 118.22(12) . . ?
C35 C36 C37 120.77(14) . . ?
C38 C36 C37 120.93(13) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 C39 121.70(12) . . ?
C36 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C32 119.03(12) . . ?
C38 C39 C40 120.47(12) . . ?
C32 C39 C40 120.48(12) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N6 C42 C43 124.35(11) . . ?
N6 C42 C41 119.45(11) . . ?
C43 C42 C41 116.19(11) . . ?
C42 C43 C44 129.25(12) . . ?
C42 C43 H43 115.4 . . ?
C44 C43 H43 115.4 . . ?
N5 C44 C43 124.15(11) . . ?
N5 C44 C45 119.69(11) . . ?
C43 C44 C45 116.15(11) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C53 C46 C47 120.44(11) . . ?
C53 C46 N5 120.65(11) . . ?
C47 C46 N5 118.87(11) . . ?
C49 C47 C46 118.60(12) . . ?
C49 C47 C48 120.95(12) . . ?
C46 C47 C48 120.44(12) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C47 122.17(12) . . ?
C50 C49 H49 118.9 . . ?
C47 C49 H49 118.9 . . ?
C49 C50 C52 118.01(12) . . ?
C49 C50 C51 121.36(14) . . ?
C52 C50 C51 120.63(14) . . ?
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 C53 121.99(13) . . ?
C50 C52 H52 119.0 . . ?
C53 C52 H52 119.0 . . ?
C52 C53 C46 118.77(12) . . ?
C52 C53 C54 120.35(12) . . ?
C46 C53 C54 120.87(12) . . ?
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 . . ?

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.047



