# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2387519'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2024-11-28 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H69 Mg N4 P Si'
_chemical_formula_sum            'C49 H69 Mg N4 P Si'
_chemical_formula_weight         797.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
P P 0.1023 0.0942 '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'
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'

_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                   10.9738(12)
_cell_length_b                   12.7041(12)
_cell_length_c                   18.1148(19)
_cell_angle_alpha                85.417(3)
_cell_angle_beta                 85.746(3)
_cell_angle_gamma                80.856(3)
_cell_volume                     2480.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    131794
_cell_measurement_theta_min      1.883
_cell_measurement_theta_max      28.309

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.840
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.127
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8687
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo-source
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            131794
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.883
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12328
_reflns_number_gt                7301
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  Ortep-3
_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)+(0.0573P)²+0.5605P] 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         12328
_refine_ls_number_parameters     626
_refine_ls_number_restraints     397
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.031
_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
Mg Mg 0.55173(6) 0.38904(5) 0.77733(4) 0.05099(18) Uani 1 1 d D . . . .
Si1 Si 0.4105(8) 0.6340(7) 0.7359(6) 0.0776(16) Uani 0.424(14) 1 d D U P A 1
P1 P 0.78560(4) 0.27007(4) 0.74832(3) 0.04236(13) Uani 1 1 d D . . . .
N1 N 0.49776(13) 0.11260(11) 0.79044(8) 0.0435(3) Uani 1 1 d . . . . .
N2 N 0.68830(13) 0.03996(10) 0.76250(8) 0.0406(3) Uani 1 1 d . . . . .
N3 N 0.63604(12) 0.23504(10) 0.75519(8) 0.0390(3) Uani 1 1 d . . . . .
N4 N 0.73268(13) 0.39384(11) 0.77334(8) 0.0439(4) Uani 1 1 d . . . . .
C1 C 0.61263(15) 0.13723(12) 0.76709(9) 0.0360(4) Uani 1 1 d . . . . .
C2 C 0.50389(18) 0.00199(14) 0.80077(12) 0.0540(5) Uani 1 1 d . . . . .
H2 H 0.438510 -0.034434 0.816603 0.065 Uiso 1 1 calc R U . . .
C3 C 0.61932(18) -0.04200(14) 0.78405(11) 0.0530(5) Uani 1 1 d . . . . .
H3 H 0.649263 -0.114824 0.786262 0.064 Uiso 1 1 calc R U . . .
C4 C 0.38499(16) 0.18731(14) 0.80129(11) 0.0476(4) Uani 1 1 d . . . . .
C5 C 0.34032(19) 0.20791(17) 0.87341(12) 0.0609(5) Uani 1 1 d . . . . .
C6 C 0.2263(2) 0.2739(2) 0.88219(16) 0.0782(7) Uani 1 1 d . . . . .
H6 H 0.193768 0.289563 0.929640 0.094 Uiso 1 1 calc R U . . .
C7 C 0.1618(2) 0.3160(2) 0.82217(18) 0.0850(8) Uani 1 1 d . . . . .
H7 H 0.085904 0.359525 0.829170 0.102 Uiso 1 1 calc R U . . .
C8 C 0.2081(2) 0.29452(19) 0.75223(16) 0.0762(7) Uani 1 1 d . . . . .
H8 H 0.162754 0.323796 0.712124 0.091 Uiso 1 1 calc R U . . .
C9 C 0.32105(18) 0.23008(16) 0.73911(13) 0.0584(5) Uani 1 1 d . . . . .
C10 C 0.3677(2) 0.2044(2) 0.66114(13) 0.0755(7) Uani 1 1 d . . . . .
H10 H 0.457634 0.184228 0.661494 0.091 Uiso 1 1 calc R U . . .
C11 C 0.3164(3) 0.1079(3) 0.63912(19) 0.1210(12) Uani 1 1 d . . . . .
H11A H 0.337017 0.048801 0.674727 0.181 Uiso 1 1 calc R U . . .
H11B H 0.351676 0.089175 0.590952 0.181 Uiso 1 1 calc R U . . .
H11C H 0.228144 0.124842 0.637758 0.181 Uiso 1 1 calc R U . . .
C12 C 0.3429(3) 0.2981(3) 0.60386(18) 0.1234(12) Uani 1 1 d . . . . .
H12A H 0.255735 0.314376 0.597385 0.185 Uiso 1 1 calc R U . . .
H12B H 0.385996 0.279754 0.557456 0.185 Uiso 1 1 calc R U . . .
H12C H 0.371345 0.359237 0.620556 0.185 Uiso 1 1 calc R U . . .
C13 C 0.4063(2) 0.1577(2) 0.94058(13) 0.0816(7) Uani 1 1 d D . . . .
H13 H 0.490100 0.126317 0.923570 0.098 Uiso 0.881(6) 1 calc R U P B 1
H13A H 0.450311 0.087174 0.928646 0.098 Uiso 0.119(6) 1 calc R U P B 2
C14 C 0.4178(6) 0.2392(4) 0.9960(3) 0.1418(19) Uani 0.881(6) 1 d D U P B 1
H14A H 0.460281 0.203845 1.037717 0.213 Uiso 0.881(6) 1 calc R U P B 1
H14B H 0.463618 0.292524 0.972567 0.213 Uiso 0.881(6) 1 calc R U P B 1
H14C H 0.336849 0.272676 1.012610 0.213 Uiso 0.881(6) 1 calc R U P B 1
C15 C 0.3409(4) 0.0662(4) 0.9784(2) 0.1188(16) Uani 0.881(6) 1 d D U P B 1
H15A H 0.384027 0.035104 1.020967 0.178 Uiso 0.881(6) 1 calc R U P B 1
H15B H 0.257210 0.094260 0.993606 0.178 Uiso 0.881(6) 1 calc R U P B 1
H15C H 0.341063 0.012557 0.943904 0.178 Uiso 0.881(6) 1 calc R U P B 1
C16 C 0.80422(16) 0.01557(13) 0.71831(10) 0.0433(4) Uani 1 1 d . . . . .
C17 C 0.91463(17) -0.00682(14) 0.75417(11) 0.0508(5) Uani 1 1 d . . . . .
C18 C 1.02133(19) -0.04101(18) 0.71033(15) 0.0708(6) Uani 1 1 d . . . . .
H18 H 1.096992 -0.055732 0.731944 0.085 Uiso 1 1 calc R U . . .
C19 C 1.0172(2) -0.0533(2) 0.63643(15) 0.0806(7) Uani 1 1 d . . . . .
H19 H 1.089738 -0.077070 0.608704 0.097 Uiso 1 1 calc R U . . .
C20 C 0.9082(2) -0.03128(19) 0.60284(13) 0.0722(6) Uani 1 1 d . . . . .
H20 H 0.907295 -0.039499 0.552337 0.087 Uiso 1 1 calc R U . . .
C21 C 0.79789(19) 0.00341(15) 0.64309(11) 0.0542(5) Uani 1 1 d . . . . .
C22 C 0.6772(2) 0.02092(18) 0.60494(12) 0.0652(6) Uani 1 1 d . . . . .
H22 H 0.613881 0.058254 0.638691 0.078 Uiso 1 1 calc R U . . .
C23 C 0.6369(3) -0.0854(2) 0.59210(17) 0.1003(9) Uani 1 1 d . . . . .
H23A H 0.558186 -0.072257 0.570452 0.150 Uiso 1 1 calc R U . . .
H23B H 0.630022 -0.126532 0.638627 0.150 Uiso 1 1 calc R U . . .
H23C H 0.697094 -0.124297 0.559162 0.150 Uiso 1 1 calc R U . . .
C24 C 0.6807(3) 0.0901(2) 0.53289(15) 0.0998(9) Uani 1 1 d . . . . .
H24A H 0.706599 0.156461 0.541682 0.150 Uiso 1 1 calc R U . . .
H24B H 0.599698 0.104012 0.514134 0.150 Uiso 1 1 calc R U . . .
H24C H 0.737905 0.053624 0.497233 0.150 Uiso 1 1 calc R U . . .
C25 C 0.9215(2) -0.00224(17) 0.83664(12) 0.0631(6) Uani 1 1 d . . . . .
H25 H 0.845123 0.040791 0.855538 0.076 Uiso 1 1 calc R U . . .
C26 C 1.0300(3) 0.0493(2) 0.85649(17) 0.1019(9) Uani 1 1 d . . . . .
H26A H 1.106219 0.004479 0.843181 0.153 Uiso 1 1 calc R U . . .
H26B H 1.024436 0.057790 0.908878 0.153 Uiso 1 1 calc R U . . .
H26C H 1.027792 0.117954 0.829923 0.153 Uiso 1 1 calc R U . . .
C27 C 0.9284(3) -0.1147(2) 0.87478(15) 0.0924(8) Uani 1 1 d . . . . .
H27A H 0.856784 -0.144532 0.864785 0.139 Uiso 1 1 calc R U . . .
H27B H 0.931264 -0.111088 0.927346 0.139 Uiso 1 1 calc R U . . .
H27C H 1.001568 -0.158979 0.856144 0.139 Uiso 1 1 calc R U . . .
C28 C 0.8171(7) 0.2832(8) 0.6479(2) 0.0568(14) Uani 0.554(9) 1 d DG U P C 1
C29 C 0.9310(6) 0.2304(7) 0.6219(3) 0.0722(14) Uani 0.554(9) 1 d DG U P C 1
H29 H 0.982734 0.188070 0.654648 0.087 Uiso 0.554(9) 1 calc R U P C 1
C30 C 0.9677(6) 0.2407(5) 0.5469(3) 0.0901(18) Uani 0.554(9) 1 d DG U P C 1
H30 H 1.043850 0.205317 0.529458 0.108 Uiso 0.554(9) 1 calc R U P C 1
C31 C 0.8904(7) 0.3039(5) 0.4979(2) 0.0888(18) Uani 0.554(9) 1 d DG U P C 1
H31 H 0.914884 0.310830 0.447729 0.107 Uiso 0.554(9) 1 calc R U P C 1
C32 C 0.7765(7) 0.3568(5) 0.5240(3) 0.0893(16) Uani 0.554(9) 1 d DG U P C 1
H32 H 0.724801 0.399095 0.491189 0.107 Uiso 0.554(9) 1 calc R U P C 1
C33 C 0.7399(6) 0.3465(7) 0.5990(3) 0.0720(14) Uani 0.554(9) 1 d DG U P C 1
H33 H 0.663682 0.381849 0.616379 0.086 Uiso 0.554(9) 1 calc R U P C 1
C34 C 0.80967(17) 0.45255(14) 0.80824(12) 0.0499(5) Uani 1 1 d . . . . .
C35 C 0.8185(2) 0.44081(17) 0.88544(13) 0.0637(6) Uani 1 1 d . . . . .
C36 C 0.8895(3) 0.5032(2) 0.91884(17) 0.0894(8) Uani 1 1 d . . . . .
H36 H 0.895041 0.495337 0.970027 0.107 Uiso 1 1 calc R U . . .
C37 C 0.9509(3) 0.5752(2) 0.8781(2) 0.1103(11) Uani 1 1 d . . . . .
H37 H 0.999063 0.615187 0.901191 0.132 Uiso 1 1 calc R U . . .
C38 C 0.9414(3) 0.5884(2) 0.8035(2) 0.0971(9) Uani 1 1 d . . . . .
H38 H 0.982885 0.638389 0.776159 0.116 Uiso 1 1 calc R U . . .
C39 C 0.8710(2) 0.52903(16) 0.76662(14) 0.0665(6) Uani 1 1 d . . . . .
C40 C 0.8629(2) 0.54863(18) 0.68402(15) 0.0764(7) Uani 1 1 d . . . . .
H40 H 0.796675 0.512082 0.670093 0.092 Uiso 1 1 calc R U . . .
C41 C 0.8294(3) 0.6676(2) 0.6585(2) 0.1223(12) Uani 1 1 d . . . . .
H41A H 0.755649 0.697933 0.685888 0.183 Uiso 1 1 calc R U . . .
H41B H 0.815695 0.674373 0.606496 0.183 Uiso 1 1 calc R U . . .
H41C H 0.896078 0.704810 0.667212 0.183 Uiso 1 1 calc R U . . .
C42 C 0.9811(3) 0.5017(2) 0.64162(18) 0.1025(9) Uani 1 1 d . . . . .
H42A H 1.048322 0.535359 0.654378 0.154 Uiso 1 1 calc R U . . .
H42B H 0.971030 0.513904 0.589279 0.154 Uiso 1 1 calc R U . . .
H42C H 0.998613 0.426292 0.654387 0.154 Uiso 1 1 calc R U . . .
C43 C 0.7505(3) 0.3644(2) 0.93450(13) 0.0814(7) Uani 1 1 d D . . . .
H43 H 0.689017 0.341321 0.905378 0.098 Uiso 0.758(16) 1 calc R U P D 1
H43A H 0.722529 0.317783 0.900832 0.098 Uiso 0.242(16) 1 calc R U P D 2
C44 C 0.8393(7) 0.2663(6) 0.9599(5) 0.132(2) Uani 0.758(16) 1 d D U P D 1
H44A H 0.879692 0.232014 0.917328 0.198 Uiso 0.758(16) 1 calc R U P D 1
H44B H 0.794205 0.217497 0.989495 0.198 Uiso 0.758(16) 1 calc R U P D 1
H44C H 0.900033 0.287258 0.988821 0.198 Uiso 0.758(16) 1 calc R U P D 1
C45 C 0.6824(9) 0.4184(6) 1.0022(5) 0.127(2) Uani 0.758(16) 1 d D U P D 1
H45A H 0.741780 0.435079 1.034060 0.190 Uiso 0.758(16) 1 calc R U P D 1
H45B H 0.632408 0.370741 1.028946 0.190 Uiso 0.758(16) 1 calc R U P D 1
H45C H 0.630675 0.482919 0.985809 0.190 Uiso 0.758(16) 1 calc R U P D 1
C46 C 0.3899(10) 0.5011(8) 0.7684(8) 0.073(2) Uani 0.424(14) 1 d D U P A 1
H46A H 0.337579 0.475427 0.735106 0.087 Uiso 0.424(14) 1 calc R U P A 1
H46B H 0.345791 0.503847 0.816792 0.087 Uiso 0.424(14) 1 calc R U P A 1
C47 C 0.4911(13) 0.6248(12) 0.6412(7) 0.109(3) Uani 0.424(14) 1 d D U P A 1
H47A H 0.575209 0.591037 0.645510 0.163 Uiso 0.424(14) 1 calc R U P A 1
H47B H 0.489911 0.695348 0.617551 0.163 Uiso 0.424(14) 1 calc R U P A 1
H47C H 0.449486 0.583456 0.611978 0.163 Uiso 0.424(14) 1 calc R U P A 1
C48 C 0.5065(16) 0.6962(13) 0.7931(11) 0.118(4) Uani 0.424(14) 1 d D U P A 1
H48A H 0.458811 0.719481 0.836998 0.178 Uiso 0.424(14) 1 calc R U P A 1
H48B H 0.534118 0.756563 0.765320 0.178 Uiso 0.424(14) 1 calc R U P A 1
H48C H 0.576864 0.645185 0.806777 0.178 Uiso 0.424(14) 1 calc R U P A 1
C49 C 0.2620(10) 0.7294(10) 0.7288(11) 0.137(4) Uani 0.424(14) 1 d D U P A 1
H49A H 0.215595 0.709247 0.690764 0.206 Uiso 0.424(14) 1 calc R U P A 1
H49B H 0.279993 0.800504 0.716550 0.206 Uiso 0.424(14) 1 calc R U P A 1
H49C H 0.214512 0.727348 0.775421 0.206 Uiso 0.424(14) 1 calc R U P A 1
C28A C 0.7960(9) 0.2903(11) 0.6430(3) 0.0626(18) Uani 0.446(9) 1 d DG U P C 2
C29A C 0.9037(8) 0.2483(9) 0.6034(4) 0.0758(17) Uani 0.446(9) 1 d DG U P C 2
H29A H 0.966794 0.205015 0.627914 0.091 Uiso 0.446(9) 1 calc R U P C 2
C30A C 0.9170(7) 0.2709(7) 0.5271(4) 0.0891(19) Uani 0.446(9) 1 d DG U P C 2
H30A H 0.989117 0.242793 0.500643 0.107 Uiso 0.446(9) 1 calc R U P C 2
C31A C 0.8227(9) 0.3356(6) 0.4905(3) 0.094(2) Uani 0.446(9) 1 d DG U P C 2
H31A H 0.831656 0.350747 0.439478 0.113 Uiso 0.446(9) 1 calc R U P C 2
C32A C 0.7150(8) 0.3776(7) 0.5301(4) 0.092(2) Uani 0.446(9) 1 d DG U P C 2
H32A H 0.651870 0.420925 0.505584 0.111 Uiso 0.446(9) 1 calc R U P C 2
C33A C 0.7016(8) 0.3550(10) 0.6064(4) 0.0789(18) Uani 0.446(9) 1 d DG U P C 2
H33A H 0.629544 0.383148 0.632855 0.095 Uiso 0.446(9) 1 calc R U P C 2
C46A C 0.3941(8) 0.5003(6) 0.7973(6) 0.076(2) Uani 0.576(14) 1 d D U P A 2
H46C H 0.325051 0.477096 0.776148 0.091 Uiso 0.576(14) 1 calc R U P A 2
H46D H 0.375804 0.501052 0.850534 0.091 Uiso 0.576(14) 1 calc R U P A 2
Si1A Si 0.4058(6) 0.6348(5) 0.7604(4) 0.0720(10) Uani 0.576(14) 1 d D U P A 2
C48A C 0.5356(10) 0.6751(9) 0.8073(8) 0.097(3) Uani 0.576(14) 1 d D U P A 2
H48D H 0.528255 0.654185 0.859352 0.146 Uiso 0.576(14) 1 calc R U P A 2
H48E H 0.532289 0.751184 0.800495 0.146 Uiso 0.576(14) 1 calc R U P A 2
H48F H 0.613072 0.640537 0.786139 0.146 Uiso 0.576(14) 1 calc R U P A 2
C47A C 0.4453(13) 0.6459(11) 0.6589(6) 0.149(4) Uani 0.576(14) 1 d D U P A 2
H47D H 0.525049 0.604779 0.648236 0.224 Uiso 0.576(14) 1 calc R U P A 2
H47E H 0.447068 0.719441 0.642608 0.224 Uiso 0.576(14) 1 calc R U P A 2
H47F H 0.384238 0.619130 0.633389 0.224 Uiso 0.576(14) 1 calc R U P A 2
C49A C 0.2662(7) 0.7351(6) 0.7827(8) 0.130(3) Uani 0.576(14) 1 d D U P A 2
H49D H 0.197210 0.719384 0.758226 0.195 Uiso 0.576(14) 1 calc R U P A 2
H49E H 0.282481 0.805417 0.765846 0.195 Uiso 0.576(14) 1 calc R U P A 2
H49F H 0.247453 0.731938 0.835321 0.195 Uiso 0.576(14) 1 calc R U P A 2
C15A C 0.319(3) 0.143(4) 1.0087(14) 0.126(7) Uani 0.119(6) 1 d D U P B 2
H15D H 0.365385 0.110899 1.049656 0.189 Uiso 0.119(6) 1 calc R U P B 2
H15E H 0.274422 0.211373 1.021202 0.189 Uiso 0.119(6) 1 calc R U P B 2
H15F H 0.260986 0.097641 0.998119 0.189 Uiso 0.119(6) 1 calc R U P B 2
C14A C 0.502(3) 0.228(3) 0.954(2) 0.139(9) Uani 0.119(6) 1 d D U P B 2
H14D H 0.546130 0.198552 0.996494 0.209 Uiso 0.119(6) 1 calc R U P B 2
H14E H 0.558679 0.230553 0.911195 0.209 Uiso 0.119(6) 1 calc R U P B 2
H14F H 0.460723 0.298764 0.962590 0.209 Uiso 0.119(6) 1 calc R U P B 2
C44A C 0.826(3) 0.289(2) 0.9909(13) 0.132(2) Uani 0.242(16) 1 d D U P D 2
H44D H 0.901940 0.256771 0.966783 0.198 Uiso 0.242(16) 1 calc R U P D 2
H44E H 0.779124 0.234524 1.010794 0.198 Uiso 0.242(16) 1 calc R U P D 2
H44F H 0.843915 0.329218 1.030461 0.198 Uiso 0.242(16) 1 calc R U P D 2
C45A C 0.6348(19) 0.420(2) 0.9733(16) 0.127(2) Uani 0.242(16) 1 d D U P D 2
H45D H 0.654617 0.477155 0.999511 0.190 Uiso 0.242(16) 1 calc R U P D 2
H45E H 0.599992 0.369749 1.007869 0.190 Uiso 0.242(16) 1 calc R U P D 2
H45F H 0.575953 0.448256 0.937380 0.190 Uiso 0.242(16) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg N4 1.9922(16) . ?
Mg C46A 2.081(7) . ?
Mg N3 2.0832(14) . ?
Mg C46 2.100(9) . ?
Mg P1 2.8002(8) . ?
Si1 C46 1.786(9) . ?
Si1 C48 1.834(11) . ?
Si1 C47 1.874(10) . ?
Si1 C49 1.877(9) . ?
P1 N4 1.6732(14) . ?
P1 N3 1.7607(14) . ?
P1 C28 1.825(3) . ?
P1 C28A 1.902(5) . ?
N1 C1 1.375(2) . ?
N1 C2 1.394(2) . ?
N1 C4 1.446(2) . ?
N2 C1 1.380(2) . ?
N2 C3 1.397(2) . ?
N2 C16 1.455(2) . ?
N3 C1 1.307(2) . ?
N4 C34 1.423(2) . ?
C2 C3 1.324(3) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.391(3) . ?
C4 C9 1.398(3) . ?
C5 C6 1.397(3) . ?
C5 C13 1.507(3) . ?
C6 C7 1.367(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.361(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.509(3) . ?
C10 C11 1.519(4) . ?
C10 C12 1.519(4) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14A 1.523(18) . ?
C13 C14 1.524(4) . ?
C13 C15A 1.525(17) . ?
C13 C15 1.549(4) . ?
C13 H13 0.9800 . ?
C13 H13A 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.392(3) . ?
C16 C17 1.396(3) . ?
C17 C18 1.395(3) . ?
C17 C25 1.508(3) . ?
C18 C19 1.365(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.362(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.516(3) . ?
C22 C24 1.516(3) . ?
C22 C23 1.526(3) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.525(3) . ?
C25 C27 1.529(3) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.403(3) . ?
C34 C39 1.407(3) . ?
C35 C36 1.394(3) . ?
C35 C43 1.511(3) . ?
C36 C37 1.360(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.358(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.398(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.504(3) . ?
C40 C42 1.519(4) . ?
C40 C41 1.540(3) . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C45A 1.506(14) . ?
C43 C44 1.517(5) . ?
C43 C44A 1.537(15) . ?
C43 C45 1.539(5) . ?
C43 H43 0.9800 . ?
C43 H43A 0.9800 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9300 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9300 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9300 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9300 . ?
C33A H33A 0.9300 . ?
C46A Si1A 1.806(7) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
Si1A C47A 1.857(9) . ?
Si1A C48A 1.869(8) . ?
Si1A C49A 1.871(7) . ?
C48A H48D 0.9600 . ?
C48A H48E 0.9600 . ?
C48A H48F 0.9600 . ?
C47A H47D 0.9600 . ?
C47A H47E 0.9600 . ?
C47A H47F 0.9600 . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
C45A H45D 0.9600 . ?
C45A H45E 0.9600 . ?
C45A H45F 0.9600 . ?

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
N4 Mg C46A 134.2(3) . . ?
N4 Mg N3 74.86(6) . . ?
C46A Mg N3 151.0(3) . . ?
N4 Mg C46 136.2(3) . . ?
N3 Mg C46 144.9(4) . . ?
N4 Mg P1 36.14(4) . . ?
C46A Mg P1 170.0(3) . . ?
N3 Mg P1 38.89(4) . . ?
C46 Mg P1 162.9(4) . . ?
C46 Si1 C48 114.3(7) . . ?
C46 Si1 C47 106.6(6) . . ?
C48 Si1 C47 107.4(8) . . ?
C46 Si1 C49 113.8(6) . . ?
C48 Si1 C49 105.8(7) . . ?
C47 Si1 C49 108.7(6) . . ?
N4 P1 N3 92.34(7) . . ?
N4 P1 C28 105.6(3) . . ?
N3 P1 C28 101.6(3) . . ?
N4 P1 C28A 102.1(4) . . ?
N3 P1 C28A 95.3(4) . . ?
N4 P1 Mg 44.60(5) . . ?
N3 P1 Mg 47.97(5) . . ?
C28 P1 Mg 106.2(2) . . ?
C28A P1 Mg 99.0(3) . . ?
C1 N1 C2 109.65(14) . . ?
C1 N1 C4 126.67(14) . . ?
C2 N1 C4 123.66(15) . . ?
C1 N2 C3 109.21(14) . . ?
C1 N2 C16 128.10(14) . . ?
C3 N2 C16 119.05(14) . . ?
C1 N3 P1 124.27(11) . . ?
C1 N3 Mg 138.32(12) . . ?
P1 N3 Mg 93.14(6) . . ?
C34 N4 P1 120.79(11) . . ?
C34 N4 Mg 135.12(12) . . ?
P1 N4 Mg 99.26(7) . . ?
N3 C1 N1 123.43(14) . . ?
N3 C1 N2 131.42(15) . . ?
N1 C1 N2 105.12(13) . . ?
C3 C2 N1 107.87(16) . . ?
C3 C2 H2 126.1 . . ?
N1 C2 H2 126.1 . . ?
C2 C3 N2 108.14(16) . . ?
C2 C3 H3 125.9 . . ?
N2 C3 H3 125.9 . . ?
C5 C4 C9 122.71(18) . . ?
C5 C4 N1 118.59(17) . . ?
C9 C4 N1 118.55(17) . . ?
C4 C5 C6 117.2(2) . . ?
C4 C5 C13 122.69(19) . . ?
C6 C5 C13 120.1(2) . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 121.8(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 116.8(2) . . ?
C8 C9 C10 120.6(2) . . ?
C4 C9 C10 122.51(18) . . ?
C9 C10 C11 110.4(2) . . ?
C9 C10 C12 113.9(2) . . ?
C11 C10 C12 111.1(2) . . ?
C9 C10 H10 107.0 . . ?
C11 C10 H10 107.0 . . ?
C12 C10 H10 107.0 . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 C14A 106.8(14) . . ?
C5 C13 C14 112.3(3) . . ?
C5 C13 C15A 113.0(13) . . ?
C14A C13 C15A 112(2) . . ?
C5 C13 C15 110.5(3) . . ?
C14 C13 C15 110.7(3) . . ?
C5 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C5 C13 H13A 108.2 . . ?
C14A C13 H13A 108.2 . . ?
C15A C13 H13A 108.2 . . ?
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 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 122.88(17) . . ?
C21 C16 N2 117.71(16) . . ?
C17 C16 N2 118.97(16) . . ?
C18 C17 C16 116.55(19) . . ?
C18 C17 C25 119.89(18) . . ?
C16 C17 C25 123.45(17) . . ?
C19 C18 C17 121.5(2) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.9(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 117.36(19) . . ?
C16 C21 C22 123.06(18) . . ?
C20 C21 C22 119.51(19) . . ?
C24 C22 C21 113.5(2) . . ?
C24 C22 C23 110.3(2) . . ?
C21 C22 C23 111.05(19) . . ?
C24 C22 H22 107.2 . . ?
C21 C22 H22 107.2 . . ?
C23 C22 H22 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C26 113.0(2) . . ?
C17 C25 C27 109.86(19) . . ?
C26 C25 C27 110.1(2) . . ?
C17 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 120.0 . . ?
C29 C28 P1 115.3(3) . . ?
C33 C28 P1 124.5(3) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C35 C34 C39 118.85(18) . . ?
C35 C34 N4 120.53(18) . . ?
C39 C34 N4 120.46(19) . . ?
C36 C35 C34 119.5(2) . . ?
C36 C35 C43 118.3(2) . . ?
C34 C35 C43 122.12(18) . . ?
C37 C36 C35 121.3(3) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 C36 119.6(2) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 121.9(3) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C38 C39 C34 118.7(2) . . ?
C38 C39 C40 119.3(2) . . ?
C34 C39 C40 122.03(19) . . ?
C39 C40 C42 112.2(2) . . ?
C39 C40 C41 113.4(2) . . ?
C42 C40 C41 109.2(2) . . ?
C39 C40 H40 107.2 . . ?
C42 C40 H40 107.2 . . ?
C41 C40 H40 107.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45A C43 C35 112.6(11) . . ?
C35 C43 C44 110.5(4) . . ?
C45A C43 C44A 109.4(12) . . ?
C35 C43 C44A 117.0(12) . . ?
C35 C43 C45 111.5(3) . . ?
C44 C43 C45 110.0(4) . . ?
C35 C43 H43 108.2 . . ?
C44 C43 H43 108.2 . . ?
C45 C43 H43 108.2 . . ?
C45A C43 H43A 105.6 . . ?
C35 C43 H43A 105.6 . . ?
C44A C43 H43A 105.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si1 C46 Mg 116.2(6) . . ?
Si1 C46 H46A 108.2 . . ?
Mg C46 H46A 108.2 . . ?
Si1 C46 H46B 108.2 . . ?
Mg C46 H46B 108.2 . . ?
H46A C46 H46B 107.4 . . ?
Si1 C47 H47A 109.5 . . ?
Si1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C48 H48A 109.5 . . ?
Si1 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si1 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C29A C28A C33A 120.0 . . ?
C29A C28A P1 119.4(4) . . ?
C33A C28A P1 120.3(4) . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A C28A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C28A C33A H33A 120.0 . . ?
Si1A C46A Mg 114.8(4) . . ?
Si1A C46A H46C 108.6 . . ?
Mg C46A H46C 108.6 . . ?
Si1A C46A H46D 108.6 . . ?
Mg C46A H46D 108.6 . . ?
H46C C46A H46D 107.6 . . ?
C46A Si1A C47A 113.7(6) . . ?
C46A Si1A C48A 105.7(5) . . ?
C47A Si1A C48A 107.4(6) . . ?
C46A Si1A C49A 114.3(4) . . ?
C47A Si1A C49A 109.1(5) . . ?
C48A Si1A C49A 106.2(5) . . ?
Si1A C48A H48D 109.5 . . ?
Si1A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
Si1A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
Si1A C47A H47D 109.5 . . ?
Si1A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
Si1A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
Si1A C49A H49D 109.5 . . ?
Si1A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
Si1A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C43 C44A H44D 109.5 . . ?
C43 C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C43 C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43 C45A H45D 109.5 . . ?
C43 C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C43 C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 P1 N3 C1 -155.45(15) . . . . ?
C28 P1 N3 C1 98.1(3) . . . . ?
C28A P1 N3 C1 102.2(4) . . . . ?
Mg P1 N3 C1 -160.45(17) . . . . ?
N4 P1 N3 Mg 5.00(7) . . . . ?
C28 P1 N3 Mg -101.5(3) . . . . ?
C28A P1 N3 Mg -97.4(4) . . . . ?
N3 P1 N4 C34 153.59(15) . . . . ?
C28 P1 N4 C34 -103.7(3) . . . . ?
C28A P1 N4 C34 -110.5(4) . . . . ?
Mg P1 N4 C34 158.87(18) . . . . ?
N3 P1 N4 Mg -5.29(8) . . . . ?
C28 P1 N4 Mg 97.4(3) . . . . ?
C28A P1 N4 Mg 90.7(4) . . . . ?
P1 N3 C1 N1 163.26(13) . . . . ?
Mg N3 C1 N1 13.4(3) . . . . ?
P1 N3 C1 N2 -14.7(3) . . . . ?
Mg N3 C1 N2 -164.56(13) . . . . ?
C2 N1 C1 N3 -177.71(16) . . . . ?
C4 N1 C1 N3 3.9(3) . . . . ?
C2 N1 C1 N2 0.72(19) . . . . ?
C4 N1 C1 N2 -177.67(16) . . . . ?
C3 N2 C1 N3 177.39(18) . . . . ?
C16 N2 C1 N3 -24.7(3) . . . . ?
C3 N2 C1 N1 -0.87(19) . . . . ?
C16 N2 C1 N1 157.04(16) . . . . ?
C1 N1 C2 C3 -0.3(2) . . . . ?
C4 N1 C2 C3 178.15(17) . . . . ?
N1 C2 C3 N2 -0.3(2) . . . . ?
C1 N2 C3 C2 0.7(2) . . . . ?
C16 N2 C3 C2 -159.49(17) . . . . ?
C1 N1 C4 C5 -105.2(2) . . . . ?
C2 N1 C4 C5 76.6(2) . . . . ?
C1 N1 C4 C9 79.2(2) . . . . ?
C2 N1 C4 C9 -99.0(2) . . . . ?
C9 C4 C5 C6 0.3(3) . . . . ?
N1 C4 C5 C6 -175.16(18) . . . . ?
C9 C4 C5 C13 177.0(2) . . . . ?
N1 C4 C5 C13 1.6(3) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C13 C5 C6 C7 -176.7(2) . . . . ?
C5 C6 C7 C8 -0.3(4) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C7 C8 C9 C4 0.5(3) . . . . ?
C7 C8 C9 C10 177.7(2) . . . . ?
C5 C4 C9 C8 -0.7(3) . . . . ?
N1 C4 C9 C8 174.82(18) . . . . ?
C5 C4 C9 C10 -177.8(2) . . . . ?
N1 C4 C9 C10 -2.3(3) . . . . ?
C8 C9 C10 C11 -86.0(3) . . . . ?
C4 C9 C10 C11 91.0(3) . . . . ?
C8 C9 C10 C12 39.8(3) . . . . ?
C4 C9 C10 C12 -143.2(2) . . . . ?
C4 C5 C13 C14A 85.7(18) . . . . ?
C6 C5 C13 C14A -97.7(18) . . . . ?
C4 C5 C13 C14 132.5(3) . . . . ?
C6 C5 C13 C14 -50.9(4) . . . . ?
C4 C5 C13 C15A -150.5(19) . . . . ?
C6 C5 C13 C15A 26.2(19) . . . . ?
C4 C5 C13 C15 -103.4(3) . . . . ?
C6 C5 C13 C15 73.2(3) . . . . ?
C1 N2 C16 C21 -78.8(2) . . . . ?
C3 N2 C16 C21 77.2(2) . . . . ?
C1 N2 C16 C17 108.6(2) . . . . ?
C3 N2 C16 C17 -95.4(2) . . . . ?
C21 C16 C17 C18 1.0(3) . . . . ?
N2 C16 C17 C18 173.21(17) . . . . ?
C21 C16 C17 C25 -175.09(18) . . . . ?
N2 C16 C17 C25 -2.9(3) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C25 C17 C18 C19 175.3(2) . . . . ?
C17 C18 C19 C20 0.8(4) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C17 C16 C21 C20 -0.9(3) . . . . ?
N2 C16 C21 C20 -173.18(17) . . . . ?
C17 C16 C21 C22 176.03(19) . . . . ?
N2 C16 C21 C22 3.8(3) . . . . ?
C19 C20 C21 C16 0.7(3) . . . . ?
C19 C20 C21 C22 -176.4(2) . . . . ?
C16 C21 C22 C24 132.4(2) . . . . ?
C20 C21 C22 C24 -50.7(3) . . . . ?
C16 C21 C22 C23 -102.6(2) . . . . ?
C20 C21 C22 C23 74.3(3) . . . . ?
C18 C17 C25 C26 45.7(3) . . . . ?
C16 C17 C25 C26 -138.3(2) . . . . ?
C18 C17 C25 C27 -77.6(3) . . . . ?
C16 C17 C25 C27 98.4(2) . . . . ?
N4 P1 C28 C29 132.8(4) . . . . ?
N3 P1 C28 C29 -131.4(4) . . . . ?
Mg P1 C28 C29 179.3(3) . . . . ?
N4 P1 C28 C33 -43.0(5) . . . . ?
N3 P1 C28 C33 52.8(5) . . . . ?
Mg P1 C28 C33 3.5(6) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
P1 C28 C29 C30 -175.9(7) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
P1 C28 C33 C32 175.5(8) . . . . ?
P1 N4 C34 C35 -86.2(2) . . . . ?
Mg N4 C34 C35 63.6(2) . . . . ?
P1 N4 C34 C39 98.52(19) . . . . ?
Mg N4 C34 C39 -111.8(2) . . . . ?
C39 C34 C35 C36 -1.3(3) . . . . ?
N4 C34 C35 C36 -176.73(19) . . . . ?
C39 C34 C35 C43 177.0(2) . . . . ?
N4 C34 C35 C43 1.6(3) . . . . ?
C34 C35 C36 C37 -0.2(4) . . . . ?
C43 C35 C36 C37 -178.6(3) . . . . ?
C35 C36 C37 C38 1.2(5) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C37 C38 C39 C34 -0.8(4) . . . . ?
C37 C38 C39 C40 179.2(3) . . . . ?
C35 C34 C39 C38 1.8(3) . . . . ?
N4 C34 C39 C38 177.2(2) . . . . ?
C35 C34 C39 C40 -178.2(2) . . . . ?
N4 C34 C39 C40 -2.8(3) . . . . ?
C38 C39 C40 C42 74.6(3) . . . . ?
C34 C39 C40 C42 -105.4(2) . . . . ?
C38 C39 C40 C41 -49.7(3) . . . . ?
C34 C39 C40 C41 130.3(2) . . . . ?
C36 C35 C43 C45A 77.6(13) . . . . ?
C34 C35 C43 C45A -100.8(13) . . . . ?
C36 C35 C43 C44 -76.4(5) . . . . ?
C34 C35 C43 C44 105.2(5) . . . . ?
C36 C35 C43 C44A -50.5(12) . . . . ?
C34 C35 C43 C44A 131.2(12) . . . . ?
C36 C35 C43 C45 46.2(6) . . . . ?
C34 C35 C43 C45 -132.1(5) . . . . ?
C48 Si1 C46 Mg -58.6(9) . . . . ?
C47 Si1 C46 Mg 59.9(8) . . . . ?
C49 Si1 C46 Mg 179.7(6) . . . . ?
C33A C28A C29A C30A 0.0 . . . . ?
P1 C28A C29A C30A -174.0(10) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C28A 0.0 . . . . ?
C29A C28A C33A C32A 0.0 . . . . ?
P1 C28A C33A C32A 173.9(10) . . . . ?
Mg C46A Si1A C47A 56.6(7) . . . . ?
Mg C46A Si1A C48A -60.9(6) . . . . ?
Mg C46A Si1A C49A -177.3(5) . . . . ?

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.035

