# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_P21_a_a
_database_code_depnum_ccdc_archive 'CCDC 1554845'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H55 Mg N O2 Si'
_chemical_formula_weight         694.30

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   14.9209(9)
_cell_length_b                   18.7056(12)
_cell_length_c                   14.3767(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.052(2)
_cell_angle_gamma                90
_cell_volume                     4006.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    9809
_cell_measurement_theta_min      2.297
_cell_measurement_theta_max      28.121

_exptl_crystal_description       Fragment
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   0.974
_exptl_transmission_factor_max   0.978
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.111
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63449
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.178
_diffrn_reflns_theta_max         28.371
_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             10002
_reflns_number_gt                6658
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0821P)²+5.3849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10002
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1957
_refine_ls_wR_factor_gt          0.1669
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
Si01 Si 0.10890(5) 0.51096(4) 0.68975(5) 0.03074(19) Uani 1 1 d . . . . .
C1 C 0.2280(2) 0.73750(17) 0.7067(2) 0.0492(8) Uani 1 1 d . . . . .
H1A H 0.2849 0.7398 0.6787 0.074 Uiso 1 1 calc R U . . .
H1B H 0.2223 0.7775 0.7479 0.074 Uiso 1 1 calc R U . . .
H1C H 0.1806 0.7389 0.6590 0.074 Uiso 1 1 calc R U . . .
N1 N 0.21092(12) 0.53504(11) 0.73979(13) 0.0219(4) Uani 1 1 d . . . . .
Mg1 Mg 0.21949(6) 0.63862(5) 0.78508(6) 0.0318(2) Uani 1 1 d . . . . .
O1 O 0.11988(14) 0.66166(12) 0.87489(15) 0.0469(6) Uani 1 1 d . . . . .
O2 O 0.32261(13) 0.63922(10) 0.88389(13) 0.0351(4) Uani 1 1 d . . . . .
C2 C 0.0560(2) 0.58996(18) 0.6293(2) 0.0479(8) Uani 1 1 d . . . . .
H2A H 0.0898 0.6025 0.5767 0.072 Uiso 1 1 calc R U . . .
H2B H 0.0555 0.6296 0.6717 0.072 Uiso 1 1 calc R U . . .
H2C H -0.0044 0.5784 0.6084 0.072 Uiso 1 1 calc R U . . .
C5 C 0.28988(14) 0.49400(12) 0.73586(14) 0.0181(4) Uani 1 1 d . . . . .
C4 C 0.1148(2) 0.43782(17) 0.6028(3) 0.0528(9) Uani 1 1 d . . . . .
H4A H 0.1562 0.4508 0.5568 0.079 Uiso 1 1 calc R U . . .
H4B H 0.0564 0.4302 0.5732 0.079 Uiso 1 1 calc R U . . .
H4C H 0.1349 0.3947 0.6336 0.079 Uiso 1 1 calc R U . . .
C3 C 0.0227(2) 0.4856(3) 0.7752(3) 0.0842(16) Uani 1 1 d . . . . .
H3A H -0.0364 0.4914 0.7464 0.126 Uiso 1 1 calc R U . . .
H3B H 0.0292 0.5159 0.8290 0.126 Uiso 1 1 calc R U . . .
H3C H 0.0314 0.4367 0.7937 0.126 Uiso 1 1 calc R U . . .
H3 H 0.397(4) 0.713(3) 1.062(4) 0.16(2) Uiso 1 1 d . . . . .
C7 C 0.38545(15) 0.39239(13) 0.78119(16) 0.0218(5) Uani 1 1 d . . . . .
H7 H 0.3921 0.3492 0.8129 0.026 Uiso 1 1 calc R U . . .
C6 C 0.30405(15) 0.42891(12) 0.78440(15) 0.0198(5) Uani 1 1 d . . . . .
C8 C 0.45659(15) 0.41771(13) 0.73295(15) 0.0211(5) Uani 1 1 d . . . . .
C9 C 0.54367(17) 0.37704(15) 0.73034(19) 0.0307(6) Uani 1 1 d . . . . .
H9A H 0.5406 0.3446 0.6785 0.046 Uiso 1 1 calc R U . . .
H9B H 0.5536 0.3506 0.7872 0.046 Uiso 1 1 calc R U . . .
H9C H 0.5922 0.4100 0.7236 0.046 Uiso 1 1 calc R U . . .
C10 C 0.44316(15) 0.48139(12) 0.68483(15) 0.0201(5) Uani 1 1 d . . . . .
H10 H 0.4900 0.4999 0.6520 0.024 Uiso 1 1 calc R U . . .
C12 C 0.35068(15) 0.58415(12) 0.62079(15) 0.0196(5) Uani 1 1 d . . . . .
H12 H 0.3099 0.6167 0.6513 0.024 Uiso 1 1 calc R U . . .
C11 C 0.36236(15) 0.51885(12) 0.68362(14) 0.0177(4) Uani 1 1 d . . . . .
C14 C 0.47618(18) 0.65960(13) 0.69031(19) 0.0302(6) Uani 1 1 d . . . . .
H14 H 0.4463 0.6589 0.7454 0.036 Uiso 1 1 calc R U . . .
C13 C 0.43865(16) 0.62465(12) 0.61178(17) 0.0230(5) Uani 1 1 d . . . . .
C15 C 0.55699(19) 0.69510(15) 0.6874(2) 0.0378(7) Uani 1 1 d . . . . .
H15 H 0.5815 0.7177 0.7405 0.045 Uiso 1 1 calc R U . . .
C17 C 0.56476(19) 0.66396(14) 0.5274(2) 0.0365(6) Uani 1 1 d . . . . .
H17 H 0.5943 0.6658 0.4721 0.044 Uiso 1 1 calc R U . . .
C16 C 0.60148(18) 0.69707(14) 0.6059(2) 0.0382(7) Uani 1 1 d . . . . .
H16 H 0.6562 0.7207 0.6040 0.046 Uiso 1 1 calc R U . . .
C18 C 0.48373(17) 0.62780(13) 0.53043(19) 0.0294(6) Uani 1 1 d . . . . .
H18 H 0.4595 0.6054 0.4771 0.035 Uiso 1 1 calc R U . . .
C19 C 0.30532(15) 0.56490(13) 0.52695(16) 0.0216(5) Uani 1 1 d . . . . .
C20 C 0.24833(19) 0.61339(16) 0.48114(19) 0.0354(6) Uani 1 1 d . . . . .
H20 H 0.2376 0.6574 0.5085 0.042 Uiso 1 1 calc R U . . .
C21 C 0.2070(2) 0.59707(19) 0.3951(2) 0.0456(8) Uani 1 1 d . . . . .
H21 H 0.1684 0.6300 0.3655 0.055 Uiso 1 1 calc R U . . .
C22 C 0.22275(19) 0.53283(18) 0.35320(19) 0.0408(7) Uani 1 1 d . . . . .
H22 H 0.1945 0.5219 0.2957 0.049 Uiso 1 1 calc R U . . .
C23 C 0.2806(2) 0.48472(16) 0.39674(18) 0.0371(6) Uani 1 1 d . . . . .
H23 H 0.2924 0.4413 0.3682 0.044 Uiso 1 1 calc R U . . .
C24 C 0.32130(18) 0.50087(14) 0.48320(17) 0.0286(5) Uani 1 1 d . . . . .
H24 H 0.3601 0.4679 0.5122 0.034 Uiso 1 1 calc R U . . .
C25 C 0.23187(16) 0.39784(13) 0.84412(17) 0.0236(5) Uani 1 1 d . . . . .
H25 H 0.1767 0.4242 0.8271 0.028 Uiso 1 1 calc R U . . .
C26 C 0.21061(15) 0.31880(13) 0.82467(18) 0.0246(5) Uani 1 1 d . . . . .
C27 C 0.22394(17) 0.28801(14) 0.73840(19) 0.0302(6) Uani 1 1 d . . . . .
H27 H 0.2490 0.3152 0.6922 0.036 Uiso 1 1 calc R U . . .
C28 C 0.20038(18) 0.21720(15) 0.7202(2) 0.0364(6) Uani 1 1 d . . . . .
H28 H 0.2100 0.1974 0.6622 0.044 Uiso 1 1 calc R U . . .
C29 C 0.16291(18) 0.17632(15) 0.7877(2) 0.0395(7) Uani 1 1 d . . . . .
H29 H 0.1473 0.1290 0.7755 0.047 Uiso 1 1 calc R U . . .
C30 C 0.14865(19) 0.20593(15) 0.8734(2) 0.0403(7) Uani 1 1 d . . . . .
H30 H 0.1231 0.1786 0.9192 0.048 Uiso 1 1 calc R U . . .
C31 C 0.17240(17) 0.27673(14) 0.8917(2) 0.0326(6) Uani 1 1 d . . . . .
H31 H 0.1625 0.2962 0.9498 0.039 Uiso 1 1 calc R U . . .
C32 C 0.25266(17) 0.41275(13) 0.94711(17) 0.0271(5) Uani 1 1 d . . . . .
C33 C 0.3300(2) 0.38990(17) 0.99471(19) 0.0387(7) Uani 1 1 d . . . . .
H33 H 0.3701 0.3613 0.9642 0.046 Uiso 1 1 calc R U . . .
C34 C 0.3492(2) 0.40840(19) 1.0867(2) 0.0473(8) Uani 1 1 d . . . . .
H34 H 0.4022 0.3926 1.1170 0.057 Uiso 1 1 calc R U . . .
C35 C 0.2905(2) 0.45007(18) 1.1336(2) 0.0484(8) Uani 1 1 d . . . . .
H35 H 0.3042 0.4638 1.1949 0.058 Uiso 1 1 calc R U . . .
C36 C 0.2114(3) 0.47113(19) 1.0885(2) 0.0512(8) Uani 1 1 d . . . . .
H36 H 0.1702 0.4978 1.1203 0.061 Uiso 1 1 calc R U . . .
C37 C 0.1924(2) 0.45290(16) 0.9961(2) 0.0406(7) Uani 1 1 d . . . . .
H37 H 0.1387 0.4677 0.9664 0.049 Uiso 1 1 calc R U . . .
C38 C 0.3706(2) 0.57973(15) 0.92679(19) 0.0365(6) Uani 1 1 d . . . . .
H38A H 0.4181 0.5639 0.8882 0.044 Uiso 1 1 calc R U . . .
H38B H 0.3303 0.5400 0.9360 0.044 Uiso 1 1 calc R U . . .
C39 C 0.4088(3) 0.60725(19) 1.0184(2) 0.0559(9) Uani 1 1 d . . . . .
H39A H 0.3673 0.6000 1.0672 0.067 Uiso 1 1 calc R U . . .
H39B H 0.4652 0.5840 1.0361 0.067 Uiso 1 1 calc R U . . .
C40 C 0.4221(3) 0.68425(19) 1.0002(3) 0.0711(13) Uani 1 1 d . . . . .
H40 H 0.4665 0.7137 1.0273 0.085 Uiso 1 1 calc R U . . .
C41 C 0.3512(3) 0.70484(17) 0.9308(2) 0.0575(10) Uani 1 1 d . . . . .
H41A H 0.3014 0.7268 0.9608 0.069 Uiso 1 1 calc R U . . .
H41B H 0.3740 0.7386 0.8866 0.069 Uiso 1 1 calc R U . . .
C42 C 0.1147(3) 0.6399(3) 0.9702(3) 0.0773(14) Uani 1 1 d . . . . .
H42A H 0.1701 0.6518 1.0053 0.093 Uiso 1 1 calc R U . . .
H42B H 0.1056 0.5887 0.9737 0.093 Uiso 1 1 calc R U . . .
C43 C 0.0400(3) 0.6772(3) 1.0083(3) 0.0859(15) Uani 1 1 d . . . . .
H43A H 0.0566 0.6953 1.0701 0.103 Uiso 1 1 calc R U . . .
H43B H -0.0110 0.6455 1.0123 0.103 Uiso 1 1 calc R U . . .
C44 C 0.0180(3) 0.7370(2) 0.9436(3) 0.0701(12) Uani 1 1 d . . . . .
H44A H -0.0464 0.7448 0.9379 0.084 Uiso 1 1 calc R U . . .
H44B H 0.0470 0.7807 0.9654 0.084 Uiso 1 1 calc R U . . .
C45 C 0.0516(2) 0.7150(2) 0.8539(3) 0.0587(10) Uani 1 1 d . . . . .
H45A H 0.0035 0.6950 0.8140 0.070 Uiso 1 1 calc R U . . .
H45B H 0.0769 0.7555 0.8225 0.070 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
Si01 N1 1.709(2) . ?
Si01 C4 1.858(3) . ?
Si01 C2 1.868(3) . ?
Si01 C3 1.886(4) . ?
Si01 Mg1 3.1723(12) . ?
C1 Mg1 2.173(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N1 C5 1.410(3) . ?
N1 Mg1 2.046(2) . ?
Mg1 O2 2.038(2) . ?
Mg1 O1 2.065(2) . ?
O1 C42 1.435(4) . ?
O1 C45 1.445(4) . ?
O2 C38 1.444(3) . ?
O2 C41 1.453(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C5 C6 1.414(3) . ?
C5 C11 1.427(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C7 C8 1.382(3) . ?
C7 C6 1.396(3) . ?
C7 H7 0.9300 . ?
C6 C25 1.528(3) . ?
C8 C10 1.387(3) . ?
C8 C9 1.508(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.394(3) . ?
C10 H10 0.9300 . ?
C12 C19 1.520(3) . ?
C12 C11 1.524(3) . ?
C12 C13 1.527(3) . ?
C12 H12 0.9800 . ?
C14 C15 1.379(4) . ?
C14 C13 1.396(4) . ?
C14 H14 0.9300 . ?
C13 C18 1.381(4) . ?
C15 C16 1.377(4) . ?
C15 H15 0.9300 . ?
C17 C16 1.376(4) . ?
C17 C18 1.388(4) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.379(3) . ?
C19 C20 1.386(3) . ?
C20 C21 1.387(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C32 1.522(3) . ?
C25 C26 1.535(3) . ?
C25 H25 0.9800 . ?
C26 C31 1.390(4) . ?
C26 C27 1.391(4) . ?
C27 C28 1.392(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.377(4) . ?
C32 C37 1.391(4) . ?
C33 C34 1.382(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.376(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.498(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.479(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.468(5) . ?
C40 H3 1.12(6) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.447(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.480(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.467(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?

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 Si01 C4 113.83(12) . . ?
N1 Si01 C2 109.39(13) . . ?
C4 Si01 C2 107.68(15) . . ?
N1 Si01 C3 114.53(14) . . ?
C4 Si01 C3 108.2(2) . . ?
C2 Si01 C3 102.47(19) . . ?
N1 Si01 Mg1 35.77(7) . . ?
C4 Si01 Mg1 143.38(12) . . ?
C2 Si01 Mg1 78.61(11) . . ?
C3 Si01 Mg1 105.35(17) . . ?
Mg1 C1 H1A 109.5 . . ?
Mg1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Mg1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 N1 Si01 124.55(15) . . ?
C5 N1 Mg1 119.36(15) . . ?
Si01 N1 Mg1 115.01(10) . . ?
O2 Mg1 N1 105.02(8) . . ?
O2 Mg1 O1 96.02(9) . . ?
N1 Mg1 O1 111.21(10) . . ?
O2 Mg1 C1 107.08(12) . . ?
N1 Mg1 C1 130.21(11) . . ?
O1 Mg1 C1 102.14(11) . . ?
O2 Mg1 Si01 131.41(6) . . ?
N1 Mg1 Si01 29.23(6) . . ?
O1 Mg1 Si01 92.99(7) . . ?
C1 Mg1 Si01 117.41(10) . . ?
C42 O1 C45 108.8(2) . . ?
C42 O1 Mg1 127.9(2) . . ?
C45 O1 Mg1 122.4(2) . . ?
C38 O2 C41 109.0(2) . . ?
C38 O2 Mg1 129.23(15) . . ?
C41 O2 Mg1 121.33(18) . . ?
Si01 C2 H2A 109.5 . . ?
Si01 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si01 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C5 C6 123.5(2) . . ?
N1 C5 C11 120.1(2) . . ?
C6 C5 C11 116.28(19) . . ?
Si01 C4 H4A 109.5 . . ?
Si01 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si01 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si01 C3 H3A 109.5 . . ?
Si01 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si01 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C8 C7 C6 122.8(2) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 C25 118.2(2) . . ?
C5 C6 C25 120.9(2) . . ?
C7 C8 C10 116.8(2) . . ?
C7 C8 C9 121.7(2) . . ?
C10 C8 C9 121.5(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C11 122.7(2) . . ?
C8 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C19 C12 C11 111.58(18) . . ?
C19 C12 C13 112.72(19) . . ?
C11 C12 C13 112.11(18) . . ?
C19 C12 H12 106.7 . . ?
C11 C12 H12 106.7 . . ?
C13 C12 H12 106.7 . . ?
C10 C11 C5 120.6(2) . . ?
C10 C11 C12 118.8(2) . . ?
C5 C11 C12 120.47(19) . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C18 C13 C14 118.2(2) . . ?
C18 C13 C12 123.5(2) . . ?
C14 C13 C12 118.3(2) . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C13 C18 C17 120.8(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C24 C19 C20 117.9(2) . . ?
C24 C19 C12 122.1(2) . . ?
C20 C19 C12 120.0(2) . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.5(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 121.3(2) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C32 C25 C6 111.34(19) . . ?
C32 C25 C26 112.5(2) . . ?
C6 C25 C26 114.15(19) . . ?
C32 C25 H25 106.0 . . ?
C6 C25 H25 106.0 . . ?
C26 C25 H25 106.0 . . ?
C31 C26 C27 117.9(2) . . ?
C31 C26 C25 120.5(2) . . ?
C27 C26 C25 121.5(2) . . ?
C26 C27 C28 121.0(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 121.2(3) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C33 C32 C37 117.6(3) . . ?
C33 C32 C25 123.2(2) . . ?
C37 C32 C25 119.2(2) . . ?
C32 C33 C34 121.6(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 120.9(3) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
O2 C38 C39 105.5(2) . . ?
O2 C38 H38A 110.6 . . ?
C39 C38 H38A 110.6 . . ?
O2 C38 H38B 110.6 . . ?
C39 C38 H38B 110.6 . . ?
H38A C38 H38B 108.8 . . ?
C40 C39 C38 103.2(3) . . ?
C40 C39 H39A 111.1 . . ?
C38 C39 H39A 111.1 . . ?
C40 C39 H39B 111.1 . . ?
C38 C39 H39B 111.1 . . ?
H39A C39 H39B 109.1 . . ?
C41 C40 C39 106.1(3) . . ?
C41 C40 H3 98(3) . . ?
C39 C40 H3 106(3) . . ?
C41 C40 H40 127.0 . . ?
C39 C40 H40 127.0 . . ?
H3 C40 H40 69.3 . . ?
O2 C41 C40 106.1(3) . . ?
O2 C41 H41A 110.5 . . ?
C40 C41 H41A 110.5 . . ?
O2 C41 H41B 110.5 . . ?
C40 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
O1 C42 C43 107.8(3) . . ?
O1 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
O1 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.5 . . ?
C42 C43 C44 106.0(3) . . ?
C42 C43 H43A 110.5 . . ?
C44 C43 H43A 110.5 . . ?
C42 C43 H43B 110.5 . . ?
C44 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C45 C44 C43 105.4(3) . . ?
C45 C44 H44A 110.7 . . ?
C43 C44 H44A 110.7 . . ?
C45 C44 H44B 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
O1 C45 C44 106.3(3) . . ?
O1 C45 H45A 110.5 . . ?
C44 C45 H45A 110.5 . . ?
O1 C45 H45B 110.5 . . ?
C44 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?

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
C4 Si01 N1 C5 -15.3(2) . . . . ?
C2 Si01 N1 C5 -135.8(2) . . . . ?
C3 Si01 N1 C5 109.8(3) . . . . ?
Mg1 Si01 N1 C5 -167.9(3) . . . . ?
C4 Si01 N1 Mg1 152.62(15) . . . . ?
C2 Si01 N1 Mg1 32.13(16) . . . . ?
C3 Si01 N1 Mg1 -82.2(2) . . . . ?
Si01 N1 C5 C6 -70.8(3) . . . . ?
Mg1 N1 C5 C6 121.8(2) . . . . ?
Si01 N1 C5 C11 111.6(2) . . . . ?
Mg1 N1 C5 C11 -55.8(2) . . . . ?
C8 C7 C6 C5 1.3(3) . . . . ?
C8 C7 C6 C25 -176.8(2) . . . . ?
N1 C5 C6 C7 -177.0(2) . . . . ?
C11 C5 C6 C7 0.7(3) . . . . ?
N1 C5 C6 C25 1.1(3) . . . . ?
C11 C5 C6 C25 178.8(2) . . . . ?
C6 C7 C8 C10 -1.5(3) . . . . ?
C6 C7 C8 C9 -179.8(2) . . . . ?
C7 C8 C10 C11 -0.4(3) . . . . ?
C9 C8 C10 C11 177.9(2) . . . . ?
C8 C10 C11 C5 2.4(3) . . . . ?
C8 C10 C11 C12 -173.7(2) . . . . ?
N1 C5 C11 C10 175.24(19) . . . . ?
C6 C5 C11 C10 -2.5(3) . . . . ?
N1 C5 C11 C12 -8.6(3) . . . . ?
C6 C5 C11 C12 173.60(19) . . . . ?
C19 C12 C11 C10 94.1(2) . . . . ?
C13 C12 C11 C10 -33.4(3) . . . . ?
C19 C12 C11 C5 -82.1(2) . . . . ?
C13 C12 C11 C5 150.4(2) . . . . ?
C15 C14 C13 C18 -1.3(4) . . . . ?
C15 C14 C13 C12 177.9(2) . . . . ?
C19 C12 C13 C18 -15.4(3) . . . . ?
C11 C12 C13 C18 111.5(2) . . . . ?
C19 C12 C13 C14 165.5(2) . . . . ?
C11 C12 C13 C14 -67.6(3) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C18 C17 C16 C15 -0.9(4) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C14 C13 C18 C17 0.8(4) . . . . ?
C12 C13 C18 C17 -178.3(2) . . . . ?
C16 C17 C18 C13 0.2(4) . . . . ?
C11 C12 C19 C24 -35.9(3) . . . . ?
C13 C12 C19 C24 91.2(3) . . . . ?
C11 C12 C19 C20 146.4(2) . . . . ?
C13 C12 C19 C20 -86.4(3) . . . . ?
C24 C19 C20 C21 1.6(4) . . . . ?
C12 C19 C20 C21 179.4(3) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C20 C19 C24 C23 -1.1(4) . . . . ?
C12 C19 C24 C23 -178.8(2) . . . . ?
C22 C23 C24 C19 -0.3(4) . . . . ?
C7 C6 C25 C32 77.1(3) . . . . ?
C5 C6 C25 C32 -101.0(2) . . . . ?
C7 C6 C25 C26 -51.6(3) . . . . ?
C5 C6 C25 C26 130.2(2) . . . . ?
C32 C25 C26 C31 29.1(3) . . . . ?
C6 C25 C26 C31 157.3(2) . . . . ?
C32 C25 C26 C27 -154.6(2) . . . . ?
C6 C25 C26 C27 -26.5(3) . . . . ?
C31 C26 C27 C28 -0.5(4) . . . . ?
C25 C26 C27 C28 -176.9(2) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C27 C26 C31 C30 0.4(4) . . . . ?
C25 C26 C31 C30 176.8(2) . . . . ?
C29 C30 C31 C26 0.0(4) . . . . ?
C6 C25 C32 C33 -59.2(3) . . . . ?
C26 C25 C32 C33 70.4(3) . . . . ?
C6 C25 C32 C37 119.1(3) . . . . ?
C26 C25 C32 C37 -111.3(3) . . . . ?
C37 C32 C33 C34 -2.6(4) . . . . ?
C25 C32 C33 C34 175.7(3) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C33 C34 C35 C36 1.9(5) . . . . ?
C34 C35 C36 C37 -2.3(5) . . . . ?
C35 C36 C37 C32 0.3(5) . . . . ?
C33 C32 C37 C36 2.2(4) . . . . ?
C25 C32 C37 C36 -176.2(3) . . . . ?
C41 O2 C38 C39 16.4(3) . . . . ?
Mg1 O2 C38 C39 -156.3(2) . . . . ?
O2 C38 C39 C40 -29.3(4) . . . . ?
C38 C39 C40 C41 31.5(5) . . . . ?
C38 O2 C41 C40 3.3(4) . . . . ?
Mg1 O2 C41 C40 176.6(3) . . . . ?
C39 C40 C41 O2 -22.0(5) . . . . ?
C45 O1 C42 C43 2.7(5) . . . . ?
Mg1 O1 C42 C43 171.8(3) . . . . ?
O1 C42 C43 C44 -16.5(6) . . . . ?
C42 C43 C44 C45 23.8(6) . . . . ?
C42 O1 C45 C44 12.3(5) . . . . ?
Mg1 O1 C45 C44 -157.5(3) . . . . ?
C43 C44 C45 O1 -22.1(5) . . . . ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_P-1
_database_code_depnum_ccdc_archive 'CCDC 1554844'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H57 Mg N O Si'
_chemical_formula_weight         836.45

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.0079(6)
_cell_length_b                   11.3921(5)
_cell_length_c                   20.2197(10)
_cell_angle_alpha                75.7510(10)
_cell_angle_beta                 87.559(2)
_cell_angle_gamma                71.6810(10)
_cell_volume                     2331.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       PRISM
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             892
_exptl_transmission_factor_min   0.975
_exptl_transmission_factor_max   0.982
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.105
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20504
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             11072
_reflns_number_gt                9114
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1000P)²] 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         11072
_refine_ls_number_parameters     562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1634
_refine_ls_wR_factor_gt          0.1525
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.197
_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
Si1 Si 0.45021(4) 0.69207(3) 0.22312(2) 0.01525(11) Uani 1 1 d . . . . .
C1 C 0.60710(14) 0.79327(15) 0.02217(7) 0.0207(3) Uani 1 1 d . . . . .
H1A H 0.6664 0.7488 -0.0078 0.031 Uiso 1 1 calc R U . . .
H1B H 0.5938 0.8851 0.0067 0.031 Uiso 1 1 calc R U . . .
H1C H 0.5250 0.7772 0.0207 0.031 Uiso 1 1 calc R U . . .
N1 N 0.60258(11) 0.69991(11) 0.21610(6) 0.0150(2) Uani 1 1 d . . . . .
Mg1 Mg 0.68750(5) 0.72349(5) 0.12669(3) 0.02137(13) Uani 1 1 d . . . . .
O1 O 0.85026(10) 0.76855(10) 0.12642(5) 0.0219(2) Uani 1 1 d . . . . .
C6 C 0.86014(13) 0.57135(13) 0.35284(7) 0.0169(3) Uani 1 1 d . . . . .
H6 H 0.9204 0.4914 0.3737 0.020 Uiso 1 1 calc R U . . .
C5 C 0.86035(13) 0.67953(13) 0.37326(7) 0.0167(3) Uani 1 1 d . . . . .
C4 C 0.76683(14) 0.79411(13) 0.34307(7) 0.0175(3) Uani 1 1 d . . . . .
H4 H 0.7643 0.8688 0.3568 0.021 Uiso 1 1 calc R U . . .
C3 C 0.67738(13) 0.80375(12) 0.29399(7) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.68146(13) 0.69417(13) 0.27096(7) 0.0146(3) Uani 1 1 d . . . . .
C7 C 0.77425(13) 0.57711(13) 0.30275(7) 0.0157(3) Uani 1 1 d . . . . .
C9 C 0.89996(18) 0.71918(17) 0.48638(8) 0.0305(4) Uani 1 1 d . . . . .
H9A H 0.9677 0.7123 0.5184 0.046 Uiso 1 1 calc R U . . .
H9B H 0.8484 0.6655 0.5087 0.046 Uiso 1 1 calc R U . . .
H9C H 0.8452 0.8081 0.4722 0.046 Uiso 1 1 calc R U . . .
C8 C 0.96015(14) 0.67482(14) 0.42380(7) 0.0205(3) Uani 1 1 d . . . . .
H8 H 1.0158 0.5842 0.4396 0.025 Uiso 1 1 calc R U . . .
C10 C 1.04493(17) 0.75425(18) 0.38975(10) 0.0344(4) Uani 1 1 d . . . . .
H10A H 1.1092 0.7496 0.4232 0.052 Uiso 1 1 calc R U . . .
H10B H 0.9920 0.8432 0.3725 0.052 Uiso 1 1 calc R U . . .
H10C H 1.0879 0.7209 0.3517 0.052 Uiso 1 1 calc R U . . .
C11 C 0.78439(14) 0.45932(12) 0.27671(7) 0.0170(3) Uani 1 1 d . . . . .
H11 H 0.6967 0.4723 0.2587 0.020 Uiso 1 1 calc R U . . .
C12 C 0.81757(15) 0.33612(13) 0.33333(7) 0.0202(3) Uani 1 1 d . . . . .
C13 C 0.93186(15) 0.23769(14) 0.33982(8) 0.0235(3) Uani 1 1 d . . . . .
H13 H 0.9971 0.2458 0.3083 0.028 Uiso 1 1 calc R U . . .
C14 C 0.95262(18) 0.12672(15) 0.39198(8) 0.0297(4) Uani 1 1 d . . . . .
H14 H 1.0316 0.0599 0.3957 0.036 Uiso 1 1 calc R U . . .
C15 C 0.8597(2) 0.11347(16) 0.43798(9) 0.0362(4) Uani 1 1 d . . . . .
H15 H 0.8740 0.0378 0.4735 0.043 Uiso 1 1 calc R U . . .
C16 C 0.7453(2) 0.21086(19) 0.43222(11) 0.0503(6) Uani 1 1 d . . . . .
H16 H 0.6806 0.2021 0.4639 0.060 Uiso 1 1 calc R U . . .
C17 C 0.72414(19) 0.32122(16) 0.38059(10) 0.0404(5) Uani 1 1 d . . . . .
H17 H 0.6450 0.3877 0.3773 0.048 Uiso 1 1 calc R U . . .
C18 C 0.87027(15) 0.45574(13) 0.21569(7) 0.0194(3) Uani 1 1 d . . . . .
C19 C 0.99731(15) 0.45401(14) 0.21982(8) 0.0228(3) Uani 1 1 d . . . . .
H19 H 1.0315 0.4562 0.2617 0.027 Uiso 1 1 calc R U . . .
C20 C 1.07464(17) 0.44911(15) 0.16360(9) 0.0290(4) Uani 1 1 d . . . . .
H20 H 1.1613 0.4461 0.1676 0.035 Uiso 1 1 calc R U . . .
C21 C 1.02489(19) 0.44865(16) 0.10174(9) 0.0321(4) Uani 1 1 d . . . . .
H21 H 1.0777 0.4447 0.0634 0.039 Uiso 1 1 calc R U . . .
C22 C 0.89853(19) 0.45387(15) 0.09591(8) 0.0299(4) Uani 1 1 d . . . . .
H22 H 0.8638 0.4558 0.0533 0.036 Uiso 1 1 calc R U . . .
C23 C 0.82182(16) 0.45637(14) 0.15283(8) 0.0235(3) Uani 1 1 d . . . . .
H23 H 0.7355 0.4585 0.1487 0.028 Uiso 1 1 calc R U . . .
C24 C 0.57958(13) 0.93204(12) 0.26132(7) 0.0162(3) Uani 1 1 d . . . . .
H24 H 0.5231 0.9135 0.2305 0.019 Uiso 1 1 calc R U . . .
C25 C 0.64486(13) 1.01976(13) 0.21493(7) 0.0175(3) Uani 1 1 d . . . . .
C26 C 0.63689(15) 1.03674(13) 0.14437(7) 0.0211(3) Uani 1 1 d . . . . .
H26 H 0.5853 0.9991 0.1255 0.025 Uiso 1 1 calc R U . . .
C27 C 0.70382(16) 1.10833(14) 0.10130(8) 0.0254(3) Uani 1 1 d . . . . .
H27 H 0.6978 1.1190 0.0533 0.030 Uiso 1 1 calc R U . . .
C28 C 0.77860(16) 1.16358(15) 0.12779(8) 0.0269(3) Uani 1 1 d . . . . .
H28 H 0.8270 1.2093 0.0984 0.032 Uiso 1 1 calc R U . . .
C29 C 0.78302(15) 1.15236(15) 0.19748(8) 0.0258(3) Uani 1 1 d . . . . .
H29 H 0.8321 1.1931 0.2158 0.031 Uiso 1 1 calc R U . . .
C30 C 0.71606(15) 1.08182(14) 0.24068(8) 0.0214(3) Uani 1 1 d . . . . .
H30 H 0.7187 1.0757 0.2884 0.026 Uiso 1 1 calc R U . . .
C31 C 0.49027(14) 0.99893(13) 0.30988(8) 0.0200(3) Uani 1 1 d . . . . .
C32 C 0.49021(16) 0.94976(16) 0.37981(9) 0.0275(4) Uani 1 1 d . . . . .
H32 H 0.5535 0.8721 0.4010 0.033 Uiso 1 1 calc R U . . .
C33 C 0.39802(19) 1.01325(18) 0.41941(10) 0.0355(4) Uani 1 1 d . . . . .
H33 H 0.3989 0.9789 0.4673 0.043 Uiso 1 1 calc R U . . .
C34 C 0.30500(19) 1.12661(18) 0.38876(11) 0.0393(5) Uani 1 1 d . . . . .
H34 H 0.2412 1.1693 0.4154 0.047 Uiso 1 1 calc R U . . .
C35 C 0.30581(18) 1.17660(17) 0.31984(10) 0.0379(4) Uani 1 1 d . . . . .
H35 H 0.2431 1.2549 0.2990 0.045 Uiso 1 1 calc R U . . .
C36 C 0.39685(16) 1.11423(15) 0.28035(9) 0.0280(4) Uani 1 1 d . . . . .
H36 H 0.3960 1.1501 0.2326 0.034 Uiso 1 1 calc R U . . .
C37 C 0.41484(14) 0.60617(13) 0.31041(8) 0.0198(3) Uani 1 1 d . . . . .
C38 C 0.35290(19) 0.51387(17) 0.32066(9) 0.0332(4) Uani 1 1 d . . . . .
H38 H 0.3336 0.4870 0.2826 0.040 Uiso 1 1 calc R U . . .
C39 C 0.3186(2) 0.4601(2) 0.38552(10) 0.0451(5) Uani 1 1 d . . . . .
H39 H 0.2780 0.3962 0.3913 0.054 Uiso 1 1 calc R U . . .
C40 C 0.3434(2) 0.49927(18) 0.44104(9) 0.0382(4) Uani 1 1 d . . . . .
H40 H 0.3193 0.4632 0.4852 0.046 Uiso 1 1 calc R U . . .
C41 C 0.40329(17) 0.59128(17) 0.43231(9) 0.0306(4) Uani 1 1 d . . . . .
H41 H 0.4202 0.6191 0.4706 0.037 Uiso 1 1 calc R U . . .
C42 C 0.43912(15) 0.64354(15) 0.36799(8) 0.0241(3) Uani 1 1 d . . . . .
H42 H 0.4812 0.7062 0.3630 0.029 Uiso 1 1 calc R U . . .
C43 C 0.32409(13) 0.85436(13) 0.20519(7) 0.0168(3) Uani 1 1 d . . . . .
C44 C 0.23129(14) 0.88773(14) 0.25261(8) 0.0215(3) Uani 1 1 d . . . . .
H44 H 0.2335 0.8283 0.2951 0.026 Uiso 1 1 calc R U . . .
C45 C 0.13584(16) 1.00565(15) 0.23926(9) 0.0276(4) Uani 1 1 d . . . . .
H45 H 0.0729 1.0249 0.2720 0.033 Uiso 1 1 calc R U . . .
C46 C 0.13262(16) 1.09465(15) 0.17839(9) 0.0278(4) Uani 1 1 d . . . . .
H46 H 0.0673 1.1750 0.1690 0.033 Uiso 1 1 calc R U . . .
C47 C 0.22490(16) 1.06610(15) 0.13123(8) 0.0260(3) Uani 1 1 d . . . . .
H47 H 0.2239 1.1275 0.0897 0.031 Uiso 1 1 calc R U . . .
C48 C 0.31928(14) 0.94780(14) 0.14437(8) 0.0209(3) Uani 1 1 d . . . . .
H48 H 0.3820 0.9297 0.1114 0.025 Uiso 1 1 calc R U . . .
C49 C 0.42392(13) 0.60464(14) 0.15961(8) 0.0184(3) Uani 1 1 d . . . . .
C50 C 0.47750(15) 0.47135(15) 0.17287(9) 0.0248(3) Uani 1 1 d . . . . .
H50 H 0.5263 0.4265 0.2142 0.030 Uiso 1 1 calc R U . . .
C51 C 0.46141(16) 0.40318(16) 0.12748(9) 0.0298(4) Uani 1 1 d . . . . .
H51 H 0.4981 0.3130 0.1381 0.036 Uiso 1 1 calc R U . . .
C52 C 0.39192(18) 0.46682(18) 0.06697(10) 0.0330(4) Uani 1 1 d . . . . .
H52 H 0.3812 0.4206 0.0356 0.040 Uiso 1 1 calc R U . . .
C53 C 0.33782(17) 0.59806(17) 0.05202(9) 0.0304(4) Uani 1 1 d . . . . .
H53 H 0.2904 0.6422 0.0103 0.037 Uiso 1 1 calc R U . . .
C54 C 0.35310(15) 0.66549(15) 0.09839(8) 0.0224(3) Uani 1 1 d . . . . .
H54 H 0.3141 0.7554 0.0879 0.027 Uiso 1 1 calc R U . . .
C55 C 0.90206(17) 0.81238(18) 0.06017(8) 0.0298(4) Uani 1 1 d . . . . .
H55A H 0.8356 0.8835 0.0304 0.036 Uiso 1 1 calc R U . . .
H55B H 0.9333 0.7420 0.0369 0.036 Uiso 1 1 calc R U . . .
C56 C 1.01145(17) 0.85637(18) 0.07599(9) 0.0333(4) Uani 1 1 d . . . . .
H56A H 0.9825 0.9494 0.0722 0.040 Uiso 1 1 calc R U . . .
H56B H 1.0826 0.8357 0.0448 0.040 Uiso 1 1 calc R U . . .
C57 C 1.05195(16) 0.78172(17) 0.14916(9) 0.0304(4) Uani 1 1 d . . . . .
H57A H 1.1082 0.6938 0.1512 0.036 Uiso 1 1 calc R U . . .
H57B H 1.0966 0.8247 0.1721 0.036 Uiso 1 1 calc R U . . .
C58 C 0.92561(15) 0.78190(15) 0.18037(8) 0.0230(3) Uani 1 1 d . . . . .
H58A H 0.9371 0.7098 0.2211 0.028 Uiso 1 1 calc R U . . .
H58B H 0.8835 0.8627 0.1938 0.028 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 N1 1.7056(12) . ?
Si1 C37 1.8854(15) . ?
Si1 C49 1.8887(15) . ?
Si1 C43 1.8912(14) . ?
Si1 Mg1 3.2502(6) . ?
C1 Mg1 2.1844(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C2 1.4141(18) . ?
N1 Mg1 1.9973(12) . ?
Mg1 O1 2.0123(12) . ?
Mg1 C2 2.8538(14) . ?
Mg1 C23 2.8587(16) . ?
O1 C58 1.4627(18) . ?
O1 C55 1.4674(18) . ?
C6 C7 1.391(2) . ?
C6 C5 1.3935(19) . ?
C6 H6 0.9500 . ?
C5 C4 1.3974(19) . ?
C5 C8 1.512(2) . ?
C4 C3 1.389(2) . ?
C4 H4 0.9500 . ?
C3 C2 1.4234(18) . ?
C3 C24 1.5257(18) . ?
C2 C7 1.4186(19) . ?
C7 C11 1.5293(18) . ?
C9 C8 1.526(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 C10 1.527(2) . ?
C8 H8 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C18 1.5228(19) . ?
C11 C12 1.5284(19) . ?
C11 H11 1.0000 . ?
C12 C13 1.383(2) . ?
C12 C17 1.395(2) . ?
C13 C14 1.395(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.397(2) . ?
C18 C19 1.398(2) . ?
C19 C20 1.392(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C31 1.5253(18) . ?
C24 C25 1.5257(19) . ?
C24 H24 1.0000 . ?
C25 C26 1.395(2) . ?
C25 C30 1.396(2) . ?
C26 C27 1.393(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.387(2) . ?
C31 C36 1.399(2) . ?
C32 C33 1.396(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.395(2) . ?
C37 C42 1.397(2) . ?
C38 C39 1.394(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.3998(19) . ?
C43 C48 1.405(2) . ?
C44 C45 1.393(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.393(2) . ?
C49 C50 1.406(2) . ?
C50 C51 1.388(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.515(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.520(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.502(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 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 Si1 C37 114.17(6) . . ?
N1 Si1 C49 108.24(6) . . ?
C37 Si1 C49 107.86(7) . . ?
N1 Si1 C43 113.11(6) . . ?
C37 Si1 C43 104.89(6) . . ?
C49 Si1 C43 108.32(7) . . ?
N1 Si1 Mg1 31.20(4) . . ?
C37 Si1 Mg1 141.59(5) . . ?
C49 Si1 Mg1 82.63(4) . . ?
C43 Si1 Mg1 106.44(5) . . ?
Mg1 C1 H1A 109.5 . . ?
Mg1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Mg1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N1 Si1 125.00(9) . . ?
C2 N1 Mg1 112.43(9) . . ?
Si1 N1 Mg1 122.55(7) . . ?
N1 Mg1 O1 115.94(5) . . ?
N1 Mg1 C1 130.89(6) . . ?
O1 Mg1 C1 107.07(5) . . ?
N1 Mg1 C2 27.26(4) . . ?
O1 Mg1 C2 89.14(4) . . ?
C1 Mg1 C2 155.11(5) . . ?
N1 Mg1 C23 91.37(5) . . ?
O1 Mg1 C23 92.79(5) . . ?
C1 Mg1 C23 109.61(5) . . ?
C2 Mg1 C23 87.74(4) . . ?
N1 Mg1 Si1 26.25(4) . . ?
O1 Mg1 Si1 141.25(4) . . ?
C1 Mg1 Si1 105.67(4) . . ?
C2 Mg1 Si1 53.51(3) . . ?
C23 Mg1 Si1 95.27(4) . . ?
C58 O1 C55 108.81(12) . . ?
C58 O1 Mg1 132.76(9) . . ?
C55 O1 Mg1 117.99(9) . . ?
C7 C6 C5 121.86(13) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C5 C4 117.06(13) . . ?
C6 C5 C8 121.73(13) . . ?
C4 C5 C8 121.18(13) . . ?
C3 C4 C5 123.01(13) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C4 C3 C2 119.68(12) . . ?
C4 C3 C24 120.81(12) . . ?
C2 C3 C24 119.41(12) . . ?
N1 C2 C7 119.88(12) . . ?
N1 C2 C3 122.65(12) . . ?
C7 C2 C3 117.36(13) . . ?
N1 C2 Mg1 40.31(6) . . ?
C7 C2 Mg1 108.54(8) . . ?
C3 C2 Mg1 115.90(9) . . ?
C6 C7 C2 120.92(12) . . ?
C6 C7 C11 120.61(12) . . ?
C2 C7 C11 118.30(12) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C8 C9 112.01(13) . . ?
C5 C8 C10 110.66(13) . . ?
C9 C8 C10 110.25(14) . . ?
C5 C8 H8 107.9 . . ?
C9 C8 H8 107.9 . . ?
C10 C8 H8 107.9 . . ?
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 . . ?
C18 C11 C12 115.18(11) . . ?
C18 C11 C7 109.97(11) . . ?
C12 C11 C7 113.16(11) . . ?
C18 C11 H11 105.9 . . ?
C12 C11 H11 105.9 . . ?
C7 C11 H11 105.9 . . ?
C13 C12 C17 118.03(14) . . ?
C13 C12 C11 124.65(13) . . ?
C17 C12 C11 117.29(14) . . ?
C12 C13 C14 120.85(15) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 120.40(16) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.41(16) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 120.47(17) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.83(17) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C23 C18 C19 118.01(14) . . ?
C23 C18 C11 119.90(14) . . ?
C19 C18 C11 122.08(13) . . ?
C20 C19 C18 121.13(15) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 119.91(17) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.00(15) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.92(16) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 121.00(16) . . ?
C18 C23 Mg1 91.55(9) . . ?
C22 C23 Mg1 100.24(10) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
Mg1 C23 H23 78.0 . . ?
C31 C24 C25 111.89(11) . . ?
C31 C24 C3 116.16(12) . . ?
C25 C24 C3 110.66(11) . . ?
C31 C24 H24 105.8 . . ?
C25 C24 H24 105.8 . . ?
C3 C24 H24 105.8 . . ?
C26 C25 C30 118.19(13) . . ?
C26 C25 C24 119.53(13) . . ?
C30 C25 C24 122.26(13) . . ?
C27 C26 C25 120.59(15) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 120.41(15) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.68(15) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.22(15) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.77(15) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C32 C31 C36 118.35(14) . . ?
C32 C31 C24 124.75(13) . . ?
C36 C31 C24 116.77(14) . . ?
C31 C32 C33 120.63(16) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 119.96(17) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.63(15) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.68(17) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.74(16) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C38 C37 C42 116.84(14) . . ?
C38 C37 Si1 123.14(12) . . ?
C42 C37 Si1 119.71(11) . . ?
C39 C38 C37 121.52(17) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C40 C39 C38 120.23(18) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 119.49(16) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 120.37(16) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 121.54(15) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
C44 C43 C48 116.62(13) . . ?
C44 C43 Si1 121.30(11) . . ?
C48 C43 Si1 122.08(10) . . ?
C45 C44 C43 121.85(14) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C46 C45 C44 120.01(14) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 119.61(14) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 120.26(14) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 121.60(13) . . ?
C47 C48 H48 119.2 . . ?
C43 C48 H48 119.2 . . ?
C54 C49 C50 116.55(14) . . ?
C54 C49 Si1 123.40(11) . . ?
C50 C49 Si1 120.05(12) . . ?
C51 C50 C49 122.06(16) . . ?
C51 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C52 C51 C50 119.77(16) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 119.89(15) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C52 C53 C54 119.89(17) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C49 C54 C53 121.83(15) . . ?
C49 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
O1 C55 C56 105.67(13) . . ?
O1 C55 H55A 110.6 . . ?
C56 C55 H55A 110.6 . . ?
O1 C55 H55B 110.6 . . ?
C56 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?
C55 C56 C57 103.31(14) . . ?
C55 C56 H56A 111.1 . . ?
C57 C56 H56A 111.1 . . ?
C55 C56 H56B 111.1 . . ?
C57 C56 H56B 111.1 . . ?
H56A C56 H56B 109.1 . . ?
C58 C57 C56 102.06(14) . . ?
C58 C57 H57A 111.4 . . ?
C56 C57 H57A 111.4 . . ?
C58 C57 H57B 111.4 . . ?
C56 C57 H57B 111.4 . . ?
H57A C57 H57B 109.2 . . ?
O1 C58 C57 104.47(12) . . ?
O1 C58 H58A 110.9 . . ?
C57 C58 H58A 110.9 . . ?
O1 C58 H58B 110.9 . . ?
C57 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C37 Si1 N1 C2 -25.25(13) . . . . ?
C49 Si1 N1 C2 -145.37(11) . . . . ?
C43 Si1 N1 C2 94.60(11) . . . . ?
Mg1 Si1 N1 C2 178.25(16) . . . . ?
C37 Si1 N1 Mg1 156.51(7) . . . . ?
C49 Si1 N1 Mg1 36.38(9) . . . . ?
C43 Si1 N1 Mg1 -83.65(8) . . . . ?
C7 C6 C5 C4 2.4(2) . . . . ?
C7 C6 C5 C8 -175.28(13) . . . . ?
C6 C5 C4 C3 -1.0(2) . . . . ?
C8 C5 C4 C3 176.78(13) . . . . ?
C5 C4 C3 C2 -2.0(2) . . . . ?
C5 C4 C3 C24 -178.35(12) . . . . ?
Si1 N1 C2 C7 97.94(13) . . . . ?
Mg1 N1 C2 C7 -83.66(13) . . . . ?
Si1 N1 C2 C3 -85.73(15) . . . . ?
Mg1 N1 C2 C3 92.67(13) . . . . ?
Si1 N1 C2 Mg1 -178.40(14) . . . . ?
C4 C3 C2 N1 -173.00(12) . . . . ?
C24 C3 C2 N1 3.41(19) . . . . ?
C4 C3 C2 C7 3.42(19) . . . . ?
C24 C3 C2 C7 179.83(12) . . . . ?
C4 C3 C2 Mg1 -127.08(11) . . . . ?
C24 C3 C2 Mg1 49.33(14) . . . . ?
C5 C6 C7 C2 -1.0(2) . . . . ?
C5 C6 C7 C11 174.27(12) . . . . ?
N1 C2 C7 C6 174.50(12) . . . . ?
C3 C2 C7 C6 -2.02(19) . . . . ?
Mg1 C2 C7 C6 131.80(11) . . . . ?
N1 C2 C7 C11 -0.83(18) . . . . ?
C3 C2 C7 C11 -177.35(12) . . . . ?
Mg1 C2 C7 C11 -43.53(13) . . . . ?
C6 C5 C8 C9 -122.14(15) . . . . ?
C4 C5 C8 C9 60.22(18) . . . . ?
C6 C5 C8 C10 114.39(15) . . . . ?
C4 C5 C8 C10 -63.24(17) . . . . ?
C6 C7 C11 C18 -90.53(15) . . . . ?
C2 C7 C11 C18 84.82(15) . . . . ?
C6 C7 C11 C12 39.84(18) . . . . ?
C2 C7 C11 C12 -144.81(13) . . . . ?
C18 C11 C12 C13 15.4(2) . . . . ?
C7 C11 C12 C13 -112.33(16) . . . . ?
C18 C11 C12 C17 -162.89(16) . . . . ?
C7 C11 C12 C17 69.41(19) . . . . ?
C17 C12 C13 C14 0.2(3) . . . . ?
C11 C12 C13 C14 -178.01(15) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 C12 0.2(4) . . . . ?
C13 C12 C17 C16 -0.3(3) . . . . ?
C11 C12 C17 C16 178.12(19) . . . . ?
C12 C11 C18 C23 110.11(15) . . . . ?
C7 C11 C18 C23 -120.61(14) . . . . ?
C12 C11 C18 C19 -71.03(17) . . . . ?
C7 C11 C18 C19 58.26(17) . . . . ?
C23 C18 C19 C20 -1.9(2) . . . . ?
C11 C18 C19 C20 179.18(13) . . . . ?
C18 C19 C20 C21 1.4(2) . . . . ?
C19 C20 C21 C22 0.4(2) . . . . ?
C20 C21 C22 C23 -1.6(2) . . . . ?
C19 C18 C23 C22 0.7(2) . . . . ?
C11 C18 C23 C22 179.63(13) . . . . ?
C19 C18 C23 Mg1 -102.21(12) . . . . ?
C11 C18 C23 Mg1 76.70(12) . . . . ?
C21 C22 C23 C18 1.0(2) . . . . ?
C21 C22 C23 Mg1 99.13(15) . . . . ?
C4 C3 C24 C31 -59.45(18) . . . . ?
C2 C3 C24 C31 124.18(14) . . . . ?
C4 C3 C24 C25 69.54(16) . . . . ?
C2 C3 C24 C25 -106.83(14) . . . . ?
C31 C24 C25 C26 -126.52(14) . . . . ?
C3 C24 C25 C26 102.23(15) . . . . ?
C31 C24 C25 C30 55.27(17) . . . . ?
C3 C24 C25 C30 -75.98(16) . . . . ?
C30 C25 C26 C27 3.3(2) . . . . ?
C24 C25 C26 C27 -174.99(13) . . . . ?
C25 C26 C27 C28 -0.1(2) . . . . ?
C26 C27 C28 C29 -2.7(2) . . . . ?
C27 C28 C29 C30 2.3(2) . . . . ?
C28 C29 C30 C25 0.9(2) . . . . ?
C26 C25 C30 C29 -3.7(2) . . . . ?
C24 C25 C30 C29 174.56(13) . . . . ?
C25 C24 C31 C32 -130.29(16) . . . . ?
C3 C24 C31 C32 -1.9(2) . . . . ?
C25 C24 C31 C36 54.03(18) . . . . ?
C3 C24 C31 C36 -177.58(13) . . . . ?
C36 C31 C32 C33 0.8(2) . . . . ?
C24 C31 C32 C33 -174.81(16) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C32 C33 C34 C35 -1.2(3) . . . . ?
C33 C34 C35 C36 1.1(3) . . . . ?
C34 C35 C36 C31 -0.1(3) . . . . ?
C32 C31 C36 C35 -0.8(3) . . . . ?
C24 C31 C36 C35 175.13(16) . . . . ?
N1 Si1 C37 C38 -133.38(14) . . . . ?
C49 Si1 C37 C38 -13.04(16) . . . . ?
C43 Si1 C37 C38 102.26(14) . . . . ?
Mg1 Si1 C37 C38 -113.96(14) . . . . ?
N1 Si1 C37 C42 53.28(13) . . . . ?
C49 Si1 C37 C42 173.62(12) . . . . ?
C43 Si1 C37 C42 -71.08(13) . . . . ?
Mg1 Si1 C37 C42 72.70(14) . . . . ?
C42 C37 C38 C39 -1.0(3) . . . . ?
Si1 C37 C38 C39 -174.48(16) . . . . ?
C37 C38 C39 C40 1.3(3) . . . . ?
C38 C39 C40 C41 -0.6(3) . . . . ?
C39 C40 C41 C42 -0.4(3) . . . . ?
C40 C41 C42 C37 0.7(3) . . . . ?
C38 C37 C42 C41 0.0(2) . . . . ?
Si1 C37 C42 C41 173.76(12) . . . . ?
N1 Si1 C43 C44 -124.94(12) . . . . ?
C37 Si1 C43 C44 0.09(14) . . . . ?
C49 Si1 C43 C44 115.07(13) . . . . ?
Mg1 Si1 C43 C44 -157.41(11) . . . . ?
N1 Si1 C43 C48 54.34(14) . . . . ?
C37 Si1 C43 C48 179.38(12) . . . . ?
C49 Si1 C43 C48 -65.64(13) . . . . ?
Mg1 Si1 C43 C48 21.88(13) . . . . ?
C48 C43 C44 C45 2.4(2) . . . . ?
Si1 C43 C44 C45 -178.25(13) . . . . ?
C43 C44 C45 C46 -1.4(3) . . . . ?
C44 C45 C46 C47 -0.4(3) . . . . ?
C45 C46 C47 C48 1.1(3) . . . . ?
C46 C47 C48 C43 0.0(2) . . . . ?
C44 C43 C48 C47 -1.7(2) . . . . ?
Si1 C43 C48 C47 178.96(12) . . . . ?
N1 Si1 C49 C54 -103.88(13) . . . . ?
C37 Si1 C49 C54 132.13(12) . . . . ?
C43 Si1 C49 C54 19.11(14) . . . . ?
Mg1 Si1 C49 C54 -85.83(12) . . . . ?
N1 Si1 C49 C50 75.84(13) . . . . ?
C37 Si1 C49 C50 -48.15(13) . . . . ?
C43 Si1 C49 C50 -161.17(11) . . . . ?
Mg1 Si1 C49 C50 93.89(12) . . . . ?
C54 C49 C50 C51 0.2(2) . . . . ?
Si1 C49 C50 C51 -179.58(12) . . . . ?
C49 C50 C51 C52 0.6(2) . . . . ?
C50 C51 C52 C53 -0.5(3) . . . . ?
C51 C52 C53 C54 -0.4(3) . . . . ?
C50 C49 C54 C53 -1.0(2) . . . . ?
Si1 C49 C54 C53 178.68(12) . . . . ?
C52 C53 C54 C49 1.2(2) . . . . ?
C58 O1 C55 C56 -1.28(17) . . . . ?
Mg1 O1 C55 C56 172.10(11) . . . . ?
O1 C55 C56 C57 24.55(17) . . . . ?
C55 C56 C57 C58 -37.93(17) . . . . ?
C55 O1 C58 C57 -22.91(16) . . . . ?
Mg1 O1 C58 C57 165.07(11) . . . . ?
C56 C57 C58 O1 37.48(16) . . . . ?

_refine_diff_density_max         0.757
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_MT310C_a
_database_code_depnum_ccdc_archive 'CCDC 1554846'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H45 Mg N O2 Si'
_chemical_formula_sum            'C24 H45 Mg N O2 Si'
_chemical_formula_weight         432.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.8194(7)
_cell_length_b                   16.3480(11)
_cell_length_c                   16.4988(11)
_cell_angle_alpha                92.119(2)
_cell_angle_beta                 94.112(2)
_cell_angle_gamma                90.371(2)
_cell_volume                     2639.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    9327
_cell_measurement_theta_min      2.415
_cell_measurement_theta_max      28.265

_exptl_crystal_description       PRISM
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.131
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55926
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.343
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13133
_reflns_number_gt                10362
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0537P)²+6.2098P] 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         13133
_refine_ls_number_parameters     539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2043
_refine_ls_wR_factor_gt          0.1950
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_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
Si1 Si 0.50780(8) 0.36345(5) 0.25518(4) 0.02181(17) Uani 1 1 d . . . . .
C1 C 0.2093(4) 0.1599(2) 0.2067(2) 0.0445(9) Uani 1 1 d . . . . .
H1A H 0.2013 0.1961 0.1606 0.067 Uiso 1 1 calc R U . . .
H1B H 0.1181 0.1415 0.2190 0.067 Uiso 1 1 calc R U . . .
H1C H 0.2645 0.1124 0.1929 0.067 Uiso 1 1 calc R U . . .
O1 O 0.1595(2) 0.30444(13) 0.34800(13) 0.0303(5) Uani 1 1 d . . . . .
N1 N 0.4858(2) 0.28459(14) 0.31730(14) 0.0221(5) Uani 1 1 d . . . . .
Mg1 Mg 0.30461(10) 0.22476(6) 0.31008(6) 0.0238(2) Uani 1 1 d . . . . .
Si2 Si 0.96395(9) 0.36397(5) 0.75515(5) 0.02657(18) Uani 1 1 d . . . . .
C2 C 0.3413(3) 0.3802(2) 0.1949(2) 0.0395(8) Uani 1 1 d . . . . .
H2A H 0.3505 0.4268 0.1600 0.059 Uiso 1 1 calc R U . . .
H2B H 0.2698 0.3914 0.2322 0.059 Uiso 1 1 calc R U . . .
H2C H 0.3168 0.3310 0.1611 0.059 Uiso 1 1 calc R U . . .
C16 C 0.5503(4) 0.0627(2) 0.2510(3) 0.0559(11) Uani 1 1 d . . . . .
H16A H 0.5279 0.0413 0.1953 0.084 Uiso 1 1 calc R U . . .
H16B H 0.4659 0.0722 0.2780 0.084 Uiso 1 1 calc R U . . .
H16C H 0.6064 0.0230 0.2810 0.084 Uiso 1 1 calc R U . . .
C24 C 0.1759(4) 0.3633(3) 0.4156(3) 0.0519(10) Uani 1 1 d . . . . .
H24A H 0.2594 0.3968 0.4118 0.062 Uiso 1 1 calc R U . . .
H24B H 0.1834 0.3351 0.4678 0.062 Uiso 1 1 calc R U . . .
C23 C 0.0540(5) 0.4151(3) 0.4105(3) 0.0602(12) Uani 1 1 d . . . . .
H23A H 0.0712 0.4653 0.3809 0.072 Uiso 1 1 calc R U . . .
H23B H 0.0270 0.4311 0.4655 0.072 Uiso 1 1 calc R U . . .
C29 C 0.8868(3) 0.24755(16) 0.85832(17) 0.0231(5) Uani 1 1 d . . . . .
C28 C 1.0517(4) 0.4604(2) 0.7984(2) 0.0471(9) Uani 1 1 d . . . . .
H28A H 1.1494 0.4501 0.8093 0.071 Uiso 1 1 calc R U . . .
H28B H 1.0121 0.4774 0.8491 0.071 Uiso 1 1 calc R U . . .
H28C H 1.0393 0.5038 0.7592 0.071 Uiso 1 1 calc R U . . .
C22 C -0.0552(3) 0.3629(2) 0.3650(2) 0.0442(9) Uani 1 1 d . . . . .
H22A H -0.1036 0.3291 0.4026 0.053 Uiso 1 1 calc R U . . .
H22B H -0.1224 0.3970 0.3343 0.053 Uiso 1 1 calc R U . . .
C15 C 0.7561(4) 0.1309(2) 0.2002(2) 0.0455(9) Uani 1 1 d . . . . .
H15A H 0.7274 0.1137 0.1440 0.068 Uiso 1 1 calc R U . . .
H15B H 0.8138 0.0885 0.2251 0.068 Uiso 1 1 calc R U . . .
H15C H 0.8080 0.1823 0.2006 0.068 Uiso 1 1 calc R U . . .
C14 C 0.6297(3) 0.14340(19) 0.2487(2) 0.0355(7) Uani 1 1 d . . . . .
H14 H 0.5690 0.1829 0.2189 0.043 Uiso 1 1 calc R U . . .
O2 O 0.2966(2) 0.15732(14) 0.41352(14) 0.0338(5) Uani 1 1 d . . . . .
N2 N 0.9905(2) 0.28203(14) 0.81467(14) 0.0232(5) Uani 1 1 d . . . . .
Mg2 Mg 1.16944(11) 0.22307(6) 0.81158(6) 0.0290(2) Uani 1 1 d . . . . .
O3 O 1.1877(2) 0.14383(15) 0.90464(16) 0.0395(6) Uani 1 1 d . . . . .
C3 C 0.6421(4) 0.3447(2) 0.1811(2) 0.0388(8) Uani 1 1 d . . . . .
H3A H 0.6112 0.3008 0.1418 0.058 Uiso 1 1 calc R U . . .
H3B H 0.7273 0.3285 0.2106 0.058 Uiso 1 1 calc R U . . .
H3C H 0.6577 0.3949 0.1523 0.058 Uiso 1 1 calc R U . . .
O4 O 1.3181(3) 0.29892(16) 0.86804(16) 0.0453(6) Uani 1 1 d . . . . .
C4 C 0.5574(4) 0.46470(19) 0.3070(2) 0.0349(7) Uani 1 1 d . . . . .
H4A H 0.5711 0.5052 0.2659 0.052 Uiso 1 1 calc R U . . .
H4B H 0.6422 0.4587 0.3412 0.052 Uiso 1 1 calc R U . . .
H4C H 0.4846 0.4831 0.3408 0.052 Uiso 1 1 calc R U . . .
C9 C 0.7311(3) 0.2378(2) 0.49263(19) 0.0348(7) Uani 1 1 d . . . . .
H9 H 0.7544 0.2577 0.5467 0.042 Uiso 1 1 calc R U . . .
C8 C 0.7969(3) 0.1698(2) 0.4628(2) 0.0401(8) Uani 1 1 d . . . . .
H8 H 0.8638 0.1426 0.4962 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7641(3) 0.1421(2) 0.3838(2) 0.0363(7) Uani 1 1 d . . . . .
H7 H 0.8105 0.0960 0.3629 0.044 Uiso 1 1 calc R U . . .
C6 C 0.6645(3) 0.17993(18) 0.3338(2) 0.0287(6) Uani 1 1 d . . . . .
C5 C 0.5948(3) 0.24896(17) 0.36411(17) 0.0236(6) Uani 1 1 d . . . . .
C10 C 0.6309(3) 0.27807(19) 0.44474(18) 0.0274(6) Uani 1 1 d . . . . .
C11 C 0.5619(3) 0.3517(2) 0.48245(18) 0.0313(7) Uani 1 1 d . . . . .
H11 H 0.4984 0.3750 0.4393 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4763(4) 0.3268(3) 0.5518(2) 0.0453(9) Uani 1 1 d . . . . .
H13A H 0.4252 0.3742 0.5709 0.068 Uiso 1 1 calc R U . . .
H13B H 0.5367 0.3073 0.5968 0.068 Uiso 1 1 calc R U . . .
H13C H 0.4123 0.2830 0.5322 0.068 Uiso 1 1 calc R U . . .
C12 C 0.6648(4) 0.4191(2) 0.5122(2) 0.0391(8) Uani 1 1 d . . . . .
H12A H 0.7170 0.4354 0.4669 0.059 Uiso 1 1 calc R U . . .
H12B H 0.7274 0.3984 0.5555 0.059 Uiso 1 1 calc R U . . .
H12C H 0.6159 0.4665 0.5332 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3319(4) 0.0546(3) 0.5067(3) 0.0612(13) Uani 1 1 d . . . . .
H18A H 0.3584 0.0698 0.5643 0.073 Uiso 1 1 calc R U . . .
H18B H 0.3600 -0.0026 0.4958 0.073 Uiso 1 1 calc R U . . .
C25 C 1.2592(5) 0.1693(3) 0.7091(3) 0.0576(11) Uani 1 1 d . . . . .
H25A H 1.2076 0.1199 0.6900 0.086 Uiso 1 1 calc R U . . .
H25B H 1.3540 0.1547 0.7245 0.086 Uiso 1 1 calc R U . . .
H25C H 1.2574 0.2084 0.6654 0.086 Uiso 1 1 calc R U . . .
C27 C 0.7765(4) 0.3854(2) 0.7380(2) 0.0385(8) Uani 1 1 d . . . . .
H27A H 0.7637 0.4347 0.7065 0.058 Uiso 1 1 calc R U . . .
H27B H 0.7371 0.3938 0.7906 0.058 Uiso 1 1 calc R U . . .
H27C H 0.7309 0.3388 0.7081 0.058 Uiso 1 1 calc R U . . .
C26 C 1.0375(4) 0.3458(2) 0.6542(2) 0.0426(8) Uani 1 1 d . . . . .
H26A H 0.9928 0.2980 0.6259 0.064 Uiso 1 1 calc R U . . .
H26B H 1.1358 0.3359 0.6627 0.064 Uiso 1 1 calc R U . . .
H26C H 1.0225 0.3940 0.6212 0.064 Uiso 1 1 calc R U . . .
C17 C 0.3938(4) 0.1073(4) 0.4555(4) 0.091(2) Uani 1 1 d . . . . .
H17A H 0.4433 0.0746 0.4154 0.109 Uiso 1 1 calc R U . . .
H17B H 0.4613 0.1425 0.4880 0.109 Uiso 1 1 calc R U . . .
C19 C 0.1807(4) 0.0628(2) 0.4895(2) 0.0453(9) Uani 1 1 d . . . . .
H19A H 0.1420 0.0140 0.4585 0.054 Uiso 1 1 calc R U . . .
H19B H 0.1345 0.0696 0.5407 0.054 Uiso 1 1 calc R U . . .
C21 C 0.0231(3) 0.3105(2) 0.3086(2) 0.0391(8) Uani 1 1 d . . . . .
H21A H -0.0198 0.2556 0.3001 0.047 Uiso 1 1 calc R U . . .
H21B H 0.0262 0.3359 0.2552 0.047 Uiso 1 1 calc R U . . .
C20 C 0.1643(4) 0.1372(3) 0.4403(4) 0.0748(17) Uani 1 1 d . . . . .
H20A H 0.0982 0.1264 0.3929 0.090 Uiso 1 1 calc R U . . .
H20B H 0.1302 0.1832 0.4737 0.090 Uiso 1 1 calc R U . . .
C30 C 0.8629(3) 0.27663(18) 0.93837(17) 0.0253(6) Uani 1 1 d . . . . .
C31 C 0.7680(3) 0.2368(2) 0.98215(19) 0.0311(6) Uani 1 1 d . . . . .
H31 H 0.7535 0.2563 1.0358 0.037 Uiso 1 1 calc R U . . .
C32 C 0.6944(3) 0.1697(2) 0.9498(2) 0.0338(7) Uani 1 1 d . . . . .
H32 H 0.6315 0.1425 0.9810 0.041 Uiso 1 1 calc R U . . .
C33 C 0.7138(3) 0.14265(19) 0.8713(2) 0.0325(7) Uani 1 1 d . . . . .
H33 H 0.6623 0.0970 0.8484 0.039 Uiso 1 1 calc R U . . .
C34 C 0.8069(3) 0.18064(18) 0.82462(18) 0.0289(6) Uani 1 1 d . . . . .
C35 C 0.8231(4) 0.1480(2) 0.7384(2) 0.0407(8) Uani 1 1 d . . . . .
H35 H 0.8743 0.1902 0.7101 0.049 Uiso 1 1 calc R U . . .
C36 C 0.9079(5) 0.0696(3) 0.7389(3) 0.0653(13) Uani 1 1 d . . . . .
H36A H 0.9227 0.0517 0.6829 0.098 Uiso 1 1 calc R U . . .
H36B H 0.8590 0.0265 0.7651 0.098 Uiso 1 1 calc R U . . .
H36C H 0.9963 0.0803 0.7691 0.098 Uiso 1 1 calc R U . . .
C37 C 0.6869(5) 0.1331(3) 0.6898(2) 0.0563(11) Uani 1 1 d . . . . .
H37A H 0.7028 0.1211 0.6327 0.084 Uiso 1 1 calc R U . . .
H37B H 0.6303 0.1820 0.6940 0.084 Uiso 1 1 calc R U . . .
H37C H 0.6398 0.0866 0.7116 0.084 Uiso 1 1 calc R U . . .
C38 C 0.9381(3) 0.35144(19) 0.97744(17) 0.0278(6) Uani 1 1 d . . . . .
H38 H 1.0126 0.3660 0.9421 0.033 Uiso 1 1 calc R U . . .
C39 C 0.8425(3) 0.4249(2) 0.9822(2) 0.0338(7) Uani 1 1 d . . . . .
H39A H 0.8086 0.4389 0.9272 0.051 Uiso 1 1 calc R U . . .
H39B H 0.8925 0.4718 1.0087 0.051 Uiso 1 1 calc R U . . .
H39C H 0.7652 0.4110 1.0137 0.051 Uiso 1 1 calc R U . . .
C40 C 1.0042(4) 0.3359(2) 1.06283(19) 0.0373(7) Uani 1 1 d . . . . .
H40A H 1.0641 0.2884 1.0601 0.056 Uiso 1 1 calc R U . . .
H40B H 0.9327 0.3254 1.0997 0.056 Uiso 1 1 calc R U . . .
H40C H 1.0578 0.3842 1.0830 0.056 Uiso 1 1 calc R U . . .
C41 C 1.3227(5) 0.3278(4) 0.9517(3) 0.084(2) Uani 1 1 d . . . . .
H41A H 1.2359 0.3551 0.9627 0.101 Uiso 1 1 calc R U . . .
H41B H 1.3347 0.2810 0.9879 0.101 Uiso 1 1 calc R U . . .
C42 C 1.4344(6) 0.3845(4) 0.9678(3) 0.0811(17) Uani 1 1 d . . . . .
H42A H 1.5073 0.3607 1.0039 0.097 Uiso 1 1 calc R U . . .
H42B H 1.4033 0.4359 0.9939 0.097 Uiso 1 1 calc R U . . .
C43 C 1.4842(7) 0.4001(4) 0.8879(3) 0.101(3) Uani 1 1 d . . . . .
H43A H 1.5851 0.4043 0.8919 0.121 Uiso 1 1 calc R U . . .
H43B H 1.4464 0.4518 0.8670 0.121 Uiso 1 1 calc R U . . .
C44 C 1.4373(4) 0.3293(3) 0.8325(3) 0.0496(10) Uani 1 1 d . . . . .
H44A H 1.4141 0.3473 0.7766 0.060 Uiso 1 1 calc R U . . .
H44B H 1.5085 0.2868 0.8309 0.060 Uiso 1 1 calc R U . . .
C45 C 1.3161(4) 0.0979(3) 0.9099(3) 0.0596(12) Uani 1 1 d . . . . .
H45A H 1.3956 0.1353 0.9089 0.072 Uiso 1 1 calc R U . . .
H45B H 1.3183 0.0570 0.8642 0.072 Uiso 1 1 calc R U . . .
C46 C 1.3163(4) 0.0569(2) 0.9894(2) 0.0443(9) Uani 1 1 d . . . . .
H46A H 1.3549 0.0935 1.0346 0.053 Uiso 1 1 calc R U . . .
H46B H 1.3695 0.0057 0.9883 0.053 Uiso 1 1 calc R U . . .
C47 C 1.1662(3) 0.0393(2) 0.9977(2) 0.0402(8) Uani 1 1 d . . . . .
H47A H 1.1359 -0.0114 0.9668 0.048 Uiso 1 1 calc R U . . .
H47B H 1.1470 0.0342 1.0555 0.048 Uiso 1 1 calc R U . . .
C48 C 1.0987(4) 0.1131(2) 0.9623(2) 0.0445(9) Uani 1 1 d . . . . .
H48A H 1.0085 0.0981 0.9349 0.053 Uiso 1 1 calc R U . . .
H48B H 1.0853 0.1553 1.0056 0.053 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 N1 1.699(2) . ?
Si1 C2 1.878(3) . ?
Si1 C4 1.879(3) . ?
Si1 C3 1.880(3) . ?
Si1 Mg1 3.2085(12) . ?
C1 Mg1 2.129(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O1 C24 1.445(4) . ?
O1 C21 1.452(4) . ?
O1 Mg1 2.052(2) . ?
N1 C5 1.415(3) . ?
N1 Mg1 2.019(2) . ?
Mg1 O2 2.072(2) . ?
Si2 N2 1.701(2) . ?
Si2 C26 1.877(3) . ?
Si2 C27 1.879(4) . ?
Si2 C28 1.883(4) . ?
Si2 Mg2 3.1928(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C16 C14 1.531(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C24 C23 1.470(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 C22 1.506(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C29 N2 1.414(4) . ?
C29 C34 1.415(4) . ?
C29 C30 1.423(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C22 C21 1.498(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C15 C14 1.535(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 C6 1.521(5) . ?
C14 H14 1.0000 . ?
O2 C17 1.420(4) . ?
O2 C20 1.442(4) . ?
N2 Mg2 2.013(3) . ?
Mg2 O3 2.044(2) . ?
Mg2 O4 2.057(3) . ?
Mg2 C25 2.128(4) . ?
O3 C48 1.438(4) . ?
O3 C45 1.470(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C44 1.440(4) . ?
O4 C41 1.440(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C9 C8 1.382(5) . ?
C9 C10 1.401(4) . ?
C9 H9 0.9500 . ?
C8 C7 1.379(5) . ?
C8 H8 0.9500 . ?
C7 C6 1.396(4) . ?
C7 H7 0.9500 . ?
C6 C5 1.418(4) . ?
C5 C10 1.416(4) . ?
C10 C11 1.520(4) . ?
C11 C12 1.533(5) . ?
C11 C13 1.534(4) . ?
C11 H11 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 C17 1.396(5) . ?
C18 C19 1.499(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C20 1.490(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C30 C31 1.392(4) . ?
C30 C38 1.522(4) . ?
C31 C32 1.379(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.520(4) . ?
C35 C37 1.523(6) . ?
C35 C36 1.533(6) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.533(4) . ?
C38 C40 1.539(4) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.435(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.468(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.496(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.495(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.517(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.498(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 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 Si1 C2 107.98(13) . . ?
N1 Si1 C4 116.05(13) . . ?
C2 Si1 C4 106.28(16) . . ?
N1 Si1 C3 113.88(14) . . ?
C2 Si1 C3 107.77(17) . . ?
C4 Si1 C3 104.38(16) . . ?
N1 Si1 Mg1 33.36(8) . . ?
C2 Si1 Mg1 74.67(11) . . ?
C4 Si1 Mg1 129.26(11) . . ?
C3 Si1 Mg1 124.05(12) . . ?
Mg1 C1 H1A 109.5 . . ?
Mg1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Mg1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C24 O1 C21 109.6(2) . . ?
C24 O1 Mg1 126.4(2) . . ?
C21 O1 Mg1 123.98(19) . . ?
C5 N1 Si1 123.07(18) . . ?
C5 N1 Mg1 116.91(17) . . ?
Si1 N1 Mg1 119.08(13) . . ?
N1 Mg1 O1 108.12(10) . . ?
N1 Mg1 O2 107.76(10) . . ?
O1 Mg1 O2 91.95(10) . . ?
N1 Mg1 C1 127.14(14) . . ?
O1 Mg1 C1 105.15(13) . . ?
O2 Mg1 C1 110.91(14) . . ?
N1 Mg1 Si1 27.56(7) . . ?
O1 Mg1 Si1 95.60(7) . . ?
O2 Mg1 Si1 133.99(7) . . ?
C1 Mg1 Si1 110.63(12) . . ?
N2 Si2 C26 110.81(14) . . ?
N2 Si2 C27 110.80(15) . . ?
C26 Si2 C27 109.11(16) . . ?
N2 Si2 C28 113.52(14) . . ?
C26 Si2 C28 104.22(18) . . ?
C27 Si2 C28 108.12(18) . . ?
N2 Si2 Mg2 33.69(8) . . ?
C26 Si2 Mg2 83.61(12) . . ?
C27 Si2 Mg2 141.38(12) . . ?
C28 Si2 Mg2 103.37(13) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C24 C23 106.4(3) . . ?
O1 C24 H24A 110.4 . . ?
C23 C24 H24A 110.4 . . ?
O1 C24 H24B 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C24 C23 C22 105.0(3) . . ?
C24 C23 H23A 110.8 . . ?
C22 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
N2 C29 C34 120.7(3) . . ?
N2 C29 C30 121.4(3) . . ?
C34 C29 C30 117.9(3) . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C22 C23 103.4(3) . . ?
C21 C22 H22A 111.1 . . ?
C23 C22 H22A 111.1 . . ?
C21 C22 H22B 111.1 . . ?
C23 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?
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 . . ?
C6 C14 C16 111.4(3) . . ?
C6 C14 C15 112.7(3) . . ?
C16 C14 C15 110.0(3) . . ?
C6 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
C15 C14 H14 107.5 . . ?
C17 O2 C20 107.5(3) . . ?
C17 O2 Mg1 132.3(2) . . ?
C20 O2 Mg1 118.2(2) . . ?
C29 N2 Si2 122.81(19) . . ?
C29 N2 Mg2 118.36(17) . . ?
Si2 N2 Mg2 118.36(13) . . ?
N2 Mg2 O3 109.31(10) . . ?
N2 Mg2 O4 107.44(11) . . ?
O3 Mg2 O4 91.40(11) . . ?
N2 Mg2 C25 128.29(16) . . ?
O3 Mg2 C25 108.75(15) . . ?
O4 Mg2 C25 105.27(16) . . ?
N2 Mg2 Si2 27.95(7) . . ?
O3 Mg2 Si2 136.52(8) . . ?
O4 Mg2 Si2 96.70(9) . . ?
C25 Mg2 Si2 110.04(14) . . ?
C48 O3 C45 109.2(3) . . ?
C48 O3 Mg2 135.7(2) . . ?
C45 O3 Mg2 114.5(2) . . ?
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 . . ?
C44 O4 C41 108.4(3) . . ?
C44 O4 Mg2 126.4(2) . . ?
C41 O4 Mg2 125.2(2) . . ?
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 . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C7 C8 C9 119.0(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 C14 118.6(3) . . ?
C5 C6 C14 121.6(3) . . ?
N1 C5 C10 120.6(3) . . ?
N1 C5 C6 121.1(3) . . ?
C10 C5 C6 118.2(3) . . ?
C9 C10 C5 119.9(3) . . ?
C9 C10 C11 118.1(3) . . ?
C5 C10 C11 121.9(2) . . ?
C10 C11 C12 112.1(3) . . ?
C10 C11 C13 111.3(3) . . ?
C12 C11 C13 110.4(3) . . ?
C10 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
C13 C11 H11 107.6 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C18 C19 106.8(3) . . ?
C17 C18 H18A 110.4 . . ?
C19 C18 H18A 110.4 . . ?
C17 C18 H18B 110.4 . . ?
C19 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
Mg2 C25 H25A 109.5 . . ?
Mg2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Mg2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C17 O2 111.6(3) . . ?
C18 C17 H17A 109.3 . . ?
O2 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
O2 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C20 C19 C18 104.8(3) . . ?
C20 C19 H19A 110.8 . . ?
C18 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C18 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
O1 C21 C22 105.7(3) . . ?
O1 C21 H21A 110.6 . . ?
C22 C21 H21A 110.6 . . ?
O1 C21 H21B 110.6 . . ?
C22 C21 H21B 110.6 . . ?
H21A C21 H21B 108.7 . . ?
O2 C20 C19 107.3(3) . . ?
O2 C20 H20A 110.2 . . ?
C19 C20 H20A 110.2 . . ?
O2 C20 H20B 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 C38 118.8(3) . . ?
C29 C30 C38 121.4(3) . . ?
C32 C31 C30 121.8(3) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 118.8(3) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C32 C33 C34 121.7(3) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C29 119.9(3) . . ?
C33 C34 C35 119.1(3) . . ?
C29 C34 C35 120.9(3) . . ?
C34 C35 C37 112.8(3) . . ?
C34 C35 C36 110.8(3) . . ?
C37 C35 C36 110.2(3) . . ?
C34 C35 H35 107.6 . . ?
C37 C35 H35 107.6 . . ?
C36 C35 H35 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 C39 111.0(2) . . ?
C30 C38 C40 112.9(3) . . ?
C39 C38 C40 109.3(3) . . ?
C30 C38 H38 107.8 . . ?
C39 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 O4 109.5(4) . . ?
C42 C41 H41A 109.8 . . ?
O4 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
O4 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C41 C42 C43 105.3(4) . . ?
C41 C42 H42A 110.7 . . ?
C43 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
C43 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C42 C43 C44 106.7(4) . . ?
C42 C43 H43A 110.4 . . ?
C44 C43 H43A 110.4 . . ?
C42 C43 H43B 110.4 . . ?
C44 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
O4 C44 C43 104.0(4) . . ?
O4 C44 H44A 111.0 . . ?
C43 C44 H44A 111.0 . . ?
O4 C44 H44B 111.0 . . ?
C43 C44 H44B 111.0 . . ?
H44A C44 H44B 109.0 . . ?
O3 C45 C46 104.4(3) . . ?
O3 C45 H45A 110.9 . . ?
C46 C45 H45A 110.9 . . ?
O3 C45 H45B 110.9 . . ?
C46 C45 H45B 110.9 . . ?
H45A C45 H45B 108.9 . . ?
C45 C46 C47 103.2(3) . . ?
C45 C46 H46A 111.1 . . ?
C47 C46 H46A 111.1 . . ?
C45 C46 H46B 111.1 . . ?
C47 C46 H46B 111.1 . . ?
H46A C46 H46B 109.1 . . ?
C48 C47 C46 102.5(3) . . ?
C48 C47 H47A 111.3 . . ?
C46 C47 H47A 111.3 . . ?
C48 C47 H47B 111.3 . . ?
C46 C47 H47B 111.3 . . ?
H47A C47 H47B 109.2 . . ?
O3 C48 C47 106.8(3) . . ?
O3 C48 H48A 110.4 . . ?
C47 C48 H48A 110.4 . . ?
O3 C48 H48B 110.4 . . ?
C47 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?

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
C2 Si1 N1 C5 172.0(2) . . . . ?
C4 Si1 N1 C5 -68.8(3) . . . . ?
C3 Si1 N1 C5 52.4(3) . . . . ?
Mg1 Si1 N1 C5 168.6(3) . . . . ?
C2 Si1 N1 Mg1 3.5(2) . . . . ?
C4 Si1 N1 Mg1 122.58(17) . . . . ?
C3 Si1 N1 Mg1 -116.18(18) . . . . ?
C21 O1 C24 C23 -8.3(5) . . . . ?
Mg1 O1 C24 C23 170.7(3) . . . . ?
O1 C24 C23 C22 25.1(5) . . . . ?
C24 C23 C22 C21 -31.8(5) . . . . ?
C34 C29 N2 Si2 94.0(3) . . . . ?
C30 C29 N2 Si2 -88.5(3) . . . . ?
C34 C29 N2 Mg2 -78.0(3) . . . . ?
C30 C29 N2 Mg2 99.5(3) . . . . ?
C26 Si2 N2 C29 -133.7(2) . . . . ?
C27 Si2 N2 C29 -12.5(3) . . . . ?
C28 Si2 N2 C29 109.4(3) . . . . ?
Mg2 Si2 N2 C29 -172.0(3) . . . . ?
C26 Si2 N2 Mg2 38.3(2) . . . . ?
C27 Si2 N2 Mg2 159.56(15) . . . . ?
C28 Si2 N2 Mg2 -78.6(2) . . . . ?
C10 C9 C8 C7 1.0(5) . . . . ?
C9 C8 C7 C6 -1.2(5) . . . . ?
C8 C7 C6 C5 0.3(5) . . . . ?
C8 C7 C6 C14 -177.3(3) . . . . ?
C16 C14 C6 C7 71.7(4) . . . . ?
C15 C14 C6 C7 -52.5(4) . . . . ?
C16 C14 C6 C5 -105.8(3) . . . . ?
C15 C14 C6 C5 129.9(3) . . . . ?
Si1 N1 C5 C10 91.6(3) . . . . ?
Mg1 N1 C5 C10 -99.6(3) . . . . ?
Si1 N1 C5 C6 -92.7(3) . . . . ?
Mg1 N1 C5 C6 76.1(3) . . . . ?
C7 C6 C5 N1 -174.8(3) . . . . ?
C14 C6 C5 N1 2.7(4) . . . . ?
C7 C6 C5 C10 0.9(4) . . . . ?
C14 C6 C5 C10 178.5(3) . . . . ?
C8 C9 C10 C5 0.3(5) . . . . ?
C8 C9 C10 C11 179.2(3) . . . . ?
N1 C5 C10 C9 174.6(3) . . . . ?
C6 C5 C10 C9 -1.2(4) . . . . ?
N1 C5 C10 C11 -4.3(4) . . . . ?
C6 C5 C10 C11 179.9(3) . . . . ?
C9 C10 C11 C12 58.3(4) . . . . ?
C5 C10 C11 C12 -122.8(3) . . . . ?
C9 C10 C11 C13 -66.0(4) . . . . ?
C5 C10 C11 C13 112.9(3) . . . . ?
C19 C18 C17 O2 7.6(7) . . . . ?
C20 O2 C17 C18 1.3(7) . . . . ?
Mg1 O2 C17 C18 -161.6(4) . . . . ?
C17 C18 C19 C20 -13.1(6) . . . . ?
C24 O1 C21 C22 -11.9(4) . . . . ?
Mg1 O1 C21 C22 169.0(2) . . . . ?
C23 C22 C21 O1 26.7(4) . . . . ?
C17 O2 C20 C19 -9.7(6) . . . . ?
Mg1 O2 C20 C19 156.0(3) . . . . ?
C18 C19 C20 O2 13.9(6) . . . . ?
N2 C29 C30 C31 -174.5(3) . . . . ?
C34 C29 C30 C31 3.0(4) . . . . ?
N2 C29 C30 C38 6.1(4) . . . . ?
C34 C29 C30 C38 -176.3(3) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
C38 C30 C31 C32 178.7(3) . . . . ?
C30 C31 C32 C33 -1.4(5) . . . . ?
C31 C32 C33 C34 1.0(5) . . . . ?
C32 C33 C34 C29 1.5(5) . . . . ?
C32 C33 C34 C35 -179.8(3) . . . . ?
N2 C29 C34 C33 174.2(3) . . . . ?
C30 C29 C34 C33 -3.4(4) . . . . ?
N2 C29 C34 C35 -4.5(4) . . . . ?
C30 C29 C34 C35 177.9(3) . . . . ?
C33 C34 C35 C37 47.2(4) . . . . ?
C29 C34 C35 C37 -134.1(3) . . . . ?
C33 C34 C35 C36 -76.9(4) . . . . ?
C29 C34 C35 C36 101.8(4) . . . . ?
C31 C30 C38 C39 -71.8(3) . . . . ?
C29 C30 C38 C39 107.5(3) . . . . ?
C31 C30 C38 C40 51.3(4) . . . . ?
C29 C30 C38 C40 -129.4(3) . . . . ?
C44 O4 C41 C42 7.0(7) . . . . ?
Mg2 O4 C41 C42 -175.3(4) . . . . ?
O4 C41 C42 C43 9.2(8) . . . . ?
C41 C42 C43 C44 -21.4(8) . . . . ?
C41 O4 C44 C43 -19.9(5) . . . . ?
Mg2 O4 C44 C43 162.6(3) . . . . ?
C42 C43 C44 O4 25.5(6) . . . . ?
C48 O3 C45 C46 -16.8(5) . . . . ?
Mg2 O3 C45 C46 170.1(3) . . . . ?
O3 C45 C46 C47 33.1(4) . . . . ?
C45 C46 C47 C48 -36.9(4) . . . . ?
C45 O3 C48 C47 -6.8(4) . . . . ?
Mg2 O3 C48 C47 164.2(3) . . . . ?
C46 C47 C48 O3 27.1(4) . . . . ?

_refine_diff_density_max         0.948
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.075

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

data_mo_20151021b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1554843'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H53 Mg N O Si'
_chemical_formula_weight         808.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   10.8664(4)
_cell_length_b                   38.1625(15)
_cell_length_c                   11.1840(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.5270(10)
_cell_angle_gamma                90
_cell_volume                     4446.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    9036
_cell_measurement_theta_min      2.306
_cell_measurement_theta_max      28.314

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   0.973
_exptl_transmission_factor_max   0.984
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.108
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39050
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             21001
_reflns_number_gt                17985
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.995

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+1.4515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     DIRECT
_atom_sites_solution_secondary   DIFMAP
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(11)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         21001
_refine_ls_number_parameters     1086
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
C1 C 0.2854(3) 0.73593(9) 0.3987(3) 0.0301(8) Uani 1 1 d . . . . .
H1A H 0.3050 0.7430 0.4863 0.045 Uiso 1 1 calc R U . . .
H1B H 0.2194 0.7515 0.3474 0.045 Uiso 1 1 calc R U . . .
H1C H 0.3633 0.7375 0.3714 0.045 Uiso 1 1 calc R U . . .
Si1 Si 0.46242(7) 0.63448(2) 0.38900(7) 0.01479(16) Uani 1 1 d . . . . .
O1 O 0.0508(2) 0.68432(6) 0.4238(2) 0.0224(5) Uani 1 1 d . . . . .
N1 N 0.3070(2) 0.63764(6) 0.3923(2) 0.0160(5) Uani 1 1 d . . . . .
Mg1 Mg 0.21727(10) 0.68376(3) 0.37894(10) 0.0221(2) Uani 1 1 d . . . . .
C6 C -0.0011(3) 0.52079(10) 0.4631(3) 0.0315(8) Uani 1 1 d . . . . .
H6A H -0.0614 0.5290 0.5077 0.047 Uiso 1 1 calc R U . . .
H6B H 0.0533 0.5023 0.5116 0.047 Uiso 1 1 calc R U . . .
H6C H -0.0492 0.5115 0.3815 0.047 Uiso 1 1 calc R U . . .
C5 C 0.0819(3) 0.55097(8) 0.4455(3) 0.0213(6) Uani 1 1 d . . . . .
C4 C 0.0736(3) 0.56384(8) 0.3272(3) 0.0195(6) Uani 1 1 d . . . . .
H4 H 0.0159 0.5531 0.2566 0.023 Uiso 1 1 calc R U . . .
C7 C 0.1679(3) 0.56690(8) 0.5466(3) 0.0205(6) Uani 1 1 d . . . . .
H7 H 0.1751 0.5582 0.6279 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3341(3) 0.61285(8) 0.6474(3) 0.0189(6) Uani 1 1 d . . . . .
H9 H 0.3901 0.6286 0.6138 0.023 Uiso 1 1 calc R U . . .
C8 C 0.2445(3) 0.59517(8) 0.5336(3) 0.0174(6) Uani 1 1 d . . . . .
C10 C 0.2596(3) 0.63716(8) 0.7098(3) 0.0201(6) Uani 1 1 d . . . . .
C11 C 0.2722(3) 0.67334(9) 0.7007(3) 0.0224(7) Uani 1 1 d . . . . .
H11 H 0.3308 0.6825 0.6598 0.027 Uiso 1 1 calc R U . . .
C13 C 0.1167(3) 0.68309(10) 0.8123(3) 0.0293(7) Uani 1 1 d . . . . .
H13 H 0.0664 0.6987 0.8452 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2005(3) 0.69623(9) 0.7504(3) 0.0276(7) Uani 1 1 d . . . . .
H12 H 0.2089 0.7208 0.7420 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1063(3) 0.64741(10) 0.8260(3) 0.0297(7) Uani 1 1 d . . . . .
H14 H 0.0504 0.6385 0.8704 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4262(3) 0.58844(9) 0.7387(3) 0.0257(7) Uani 1 1 d . . . . .
C15 C 0.1771(3) 0.62435(9) 0.7754(3) 0.0257(7) Uani 1 1 d . . . . .
H15 H 0.1693 0.5998 0.7853 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4769(4) 0.59780(14) 0.8626(4) 0.0531(12) Uani 1 1 d . . . . .
H17 H 0.4449 0.6180 0.8936 0.064 Uiso 1 1 calc R U . . .
C18 C 0.5736(5) 0.57825(17) 0.9421(4) 0.0720(18) Uani 1 1 d . . . . .
H18 H 0.6056 0.5849 1.0272 0.086 Uiso 1 1 calc R U . . .
C19 C 0.6228(4) 0.54979(13) 0.8996(5) 0.0579(14) Uani 1 1 d . . . . .
H19 H 0.6899 0.5367 0.9546 0.069 Uiso 1 1 calc R U . . .
Mg1A Mg 0.42909(10) 0.31603(3) 0.19149(10) 0.0213(2) Uani 1 1 d . . . . .
N1A N 0.5178(2) 0.36237(6) 0.2026(2) 0.0145(5) Uani 1 1 d . . . . .
Si1A Si 0.67392(7) 0.36516(2) 0.20140(7) 0.01426(15) Uani 1 1 d . . . . .
C1A C 0.4987(3) 0.26433(9) 0.2122(4) 0.0308(8) Uani 1 1 d . . . . .
H1A1 H 0.5743 0.2627 0.1814 0.046 Uiso 1 1 calc R U . . .
H1A2 H 0.4318 0.2484 0.1644 0.046 Uiso 1 1 calc R U . . .
H1A3 H 0.5223 0.2578 0.3006 0.046 Uiso 1 1 calc R U . . .
O1A O 0.2622(2) 0.31513(6) 0.2360(2) 0.0219(5) Uani 1 1 d . . . . .
C22 C 0.1349(3) 0.60667(8) 0.1793(3) 0.0166(6) Uani 1 1 d . . . . .
H22 H 0.2211 0.6166 0.1835 0.020 Uiso 1 1 calc R U . . .
C21 C 0.4766(3) 0.55912(10) 0.6960(4) 0.0376(9) Uani 1 1 d . . . . .
H21 H 0.4436 0.5522 0.6113 0.045 Uiso 1 1 calc R U . . .
C20 C 0.5752(4) 0.53977(11) 0.7759(5) 0.0504(12) Uani 1 1 d . . . . .
H20 H 0.6095 0.5199 0.7458 0.060 Uiso 1 1 calc R U . . .
C23 C 0.1087(3) 0.57901(8) 0.0762(3) 0.0194(6) Uani 1 1 d . . . . .
C24 C 0.2143(3) 0.56101(9) 0.0592(3) 0.0298(7) Uani 1 1 d . . . . .
H24 H 0.2978 0.5662 0.1116 0.036 Uiso 1 1 calc R U . . .
C25 C 0.1993(4) 0.53566(10) -0.0332(4) 0.0379(9) Uani 1 1 d . . . . .
H25 H 0.2721 0.5236 -0.0431 0.045 Uiso 1 1 calc R U . . .
C26 C 0.0792(4) 0.52805(10) -0.1101(3) 0.0350(9) Uani 1 1 d . . . . .
H26 H 0.0689 0.5107 -0.1733 0.042 Uiso 1 1 calc R U . . .
C27 C -0.0263(4) 0.54565(9) -0.0951(3) 0.0325(8) Uani 1 1 d . . . . .
H27 H -0.1094 0.5404 -0.1481 0.039 Uiso 1 1 calc R U . . .
C28 C -0.0116(3) 0.57112(8) -0.0026(3) 0.0239(7) Uani 1 1 d . . . . .
H28 H -0.0848 0.5832 0.0065 0.029 Uiso 1 1 calc R U . . .
C29 C 0.0428(3) 0.63768(8) 0.1516(3) 0.0180(6) Uani 1 1 d . . . . .
C2A C 0.4437(3) 0.39137(7) 0.2226(3) 0.0140(5) Uani 1 1 d . . . . .
C2 C 0.2346(3) 0.60840(8) 0.4127(3) 0.0156(6) Uani 1 1 d . . . . .
C30 C -0.0845(3) 0.63511(8) 0.1567(3) 0.0216(6) Uani 1 1 d . . . . .
H30 H -0.1148 0.6135 0.1796 0.026 Uiso 1 1 calc R U . . .
C31 C -0.1665(3) 0.66368(9) 0.1288(3) 0.0280(7) Uani 1 1 d . . . . .
H31 H -0.2529 0.6613 0.1307 0.034 Uiso 1 1 calc R U . . .
C32 C -0.1231(4) 0.69570(9) 0.0979(3) 0.0314(8) Uani 1 1 d . . . . .
H32 H -0.1796 0.7152 0.0784 0.038 Uiso 1 1 calc R U . . .
C34 C 0.0848(3) 0.67017(8) 0.1215(3) 0.0228(6) Uani 1 1 d . . . . .
H34 H 0.1708 0.6727 0.1183 0.027 Uiso 1 1 calc R U . . .
C33 C 0.0030(4) 0.69901(9) 0.0960(3) 0.0296(8) Uani 1 1 d . . . . .
H33 H 0.0339 0.7210 0.0771 0.035 Uiso 1 1 calc R U . . .
C35 C 0.4881(3) 0.66745(8) 0.2730(3) 0.0180(6) Uani 1 1 d . . . . .
C36 C 0.4421(3) 0.65995(9) 0.1452(3) 0.0250(7) Uani 1 1 d . . . . .
H36 H 0.4023 0.6380 0.1196 0.030 Uiso 1 1 calc R U . . .
C37 C 0.4533(4) 0.68412(11) 0.0546(3) 0.0328(8) Uani 1 1 d . . . . .
H37 H 0.4204 0.6786 -0.0315 0.039 Uiso 1 1 calc R U . . .
C38 C 0.5122(4) 0.71587(10) 0.0908(3) 0.0339(8) Uani 1 1 d . . . . .
H38 H 0.5196 0.7324 0.0297 0.041 Uiso 1 1 calc R U . . .
C39 C 0.5604(4) 0.72363(9) 0.2155(3) 0.0319(8) Uani 1 1 d . . . . .
H39 H 0.6019 0.7454 0.2407 0.038 Uiso 1 1 calc R U . . .
C40 C 0.5483(3) 0.69954(9) 0.3045(3) 0.0233(6) Uani 1 1 d . . . . .
H40 H 0.5825 0.7053 0.3903 0.028 Uiso 1 1 calc R U . . .
C3A C 0.3531(3) 0.40701(7) 0.1185(3) 0.0143(6) Uani 1 1 d . . . . .
C41 C 0.5136(3) 0.59073(8) 0.3411(3) 0.0191(6) Uani 1 1 d . . . . .
C42 C 0.4605(3) 0.55862(9) 0.3583(3) 0.0280(7) Uani 1 1 d . . . . .
H42 H 0.3831 0.5582 0.3818 0.034 Uiso 1 1 calc R U . . .
C43 C 0.5183(3) 0.52715(9) 0.3419(4) 0.0367(9) Uani 1 1 d . . . . .
H43 H 0.4799 0.5056 0.3538 0.044 Uiso 1 1 calc R U . . .
C44 C 0.6310(4) 0.52719(10) 0.3085(3) 0.0373(9) Uani 1 1 d . . . . .
H44 H 0.6721 0.5057 0.3003 0.045 Uiso 1 1 calc R U . . .
C45 C 0.6837(4) 0.55862(10) 0.2871(3) 0.0360(9) Uani 1 1 d . . . . .
H45 H 0.7597 0.5588 0.2611 0.043 Uiso 1 1 calc R U . . .
C46 C 0.6256(3) 0.58990(9) 0.3033(3) 0.0284(7) Uani 1 1 d . . . . .
H46 H 0.6630 0.6114 0.2885 0.034 Uiso 1 1 calc R U . . .
C47 C 0.5834(3) 0.64264(8) 0.5456(3) 0.0175(6) Uani 1 1 d . . . . .
C48 C 0.6707(3) 0.61711(8) 0.6045(3) 0.0222(6) Uani 1 1 d . . . . .
H48 H 0.6706 0.5952 0.5642 0.027 Uiso 1 1 calc R U . . .
C49 C 0.7582(3) 0.62259(9) 0.7206(3) 0.0289(7) Uani 1 1 d . . . . .
H49 H 0.8176 0.6047 0.7577 0.035 Uiso 1 1 calc R U . . .
C50 C 0.7589(3) 0.65391(10) 0.7818(3) 0.0318(8) Uani 1 1 d . . . . .
H50 H 0.8187 0.6577 0.8612 0.038 Uiso 1 1 calc R U . . .
C4A C 0.2792(3) 0.43511(8) 0.1357(3) 0.0182(6) Uani 1 1 d . . . . .
H4A H 0.2211 0.4456 0.0649 0.022 Uiso 1 1 calc R U . . .
C51 C 0.6719(3) 0.67990(9) 0.7273(3) 0.0282(7) Uani 1 1 d . . . . .
H51 H 0.6717 0.7015 0.7694 0.034 Uiso 1 1 calc R U . . .
C52 C 0.5848(3) 0.67434(8) 0.6106(3) 0.0214(6) Uani 1 1 d . . . . .
H52 H 0.5253 0.6923 0.5741 0.026 Uiso 1 1 calc R U . . .
C5A C 0.2875(3) 0.44843(8) 0.2540(3) 0.0196(6) Uani 1 1 d . . . . .
C56 C -0.0187(3) 0.65630(9) 0.4664(3) 0.0239(7) Uani 1 1 d . . . . .
H56A H 0.0262 0.6494 0.5532 0.029 Uiso 1 1 calc R U . . .
H56B H -0.0277 0.6354 0.4119 0.029 Uiso 1 1 calc R U . . .
C55 C -0.1480(3) 0.67211(10) 0.4581(4) 0.0332(8) Uani 1 1 d . . . . .
H55A H -0.1888 0.6604 0.5161 0.040 Uiso 1 1 calc R U . . .
H55B H -0.2061 0.6707 0.3722 0.040 Uiso 1 1 calc R U . . .
C54 C -0.1138(3) 0.70979(10) 0.4962(4) 0.0345(8) Uani 1 1 d . . . . .
H54A H -0.0840 0.7122 0.5881 0.041 Uiso 1 1 calc R U . . .
H54B H -0.1882 0.7255 0.4629 0.041 Uiso 1 1 calc R U . . .
C53 C -0.0067(3) 0.71799(9) 0.4384(3) 0.0309(8) Uani 1 1 d . . . . .
H53A H -0.0412 0.7296 0.3565 0.037 Uiso 1 1 calc R U . . .
H53B H 0.0577 0.7336 0.4935 0.037 Uiso 1 1 calc R U . . .
C6A C 0.2058(3) 0.47891(9) 0.2720(3) 0.0288(7) Uani 1 1 d . . . . .
H6AA H 0.2047 0.4969 0.2093 0.043 Uiso 1 1 calc R U . . .
H6AB H 0.2417 0.4888 0.3556 0.043 Uiso 1 1 calc R U . . .
H6AC H 0.1180 0.4708 0.2628 0.043 Uiso 1 1 calc R U . . .
C7A C 0.3746(3) 0.43281(8) 0.3551(3) 0.0181(6) Uani 1 1 d . . . . .
H7A H 0.3816 0.4415 0.4364 0.022 Uiso 1 1 calc R U . . .
C8A C 0.4527(3) 0.40480(7) 0.3422(3) 0.0157(6) Uani 1 1 d . . . . .
C9A C 0.5441(3) 0.38807(8) 0.4580(2) 0.0160(6) Uani 1 1 d . . . . .
H9A H 0.6049 0.3733 0.4271 0.019 Uiso 1 1 calc R U . . .
C10A C 0.6272(3) 0.41378(8) 0.5507(3) 0.0218(6) Uani 1 1 d . . . . .
C11A C 0.6676(3) 0.44526(9) 0.5117(3) 0.0279(7) Uani 1 1 d . . . . .
H11A H 0.6380 0.4517 0.4262 0.033 Uiso 1 1 calc R U . . .
C12A C 0.7501(4) 0.46739(10) 0.5955(4) 0.0398(9) Uani 1 1 d . . . . .
H12A H 0.7760 0.4889 0.5671 0.048 Uiso 1 1 calc R U . . .
C13A C 0.7947(4) 0.45855(11) 0.7192(4) 0.0440(10) Uani 1 1 d . . . . .
H13A H 0.8515 0.4737 0.7766 0.053 Uiso 1 1 calc R U . . .
C14A C 0.7564(4) 0.42756(12) 0.7590(4) 0.0501(11) Uani 1 1 d . . . . .
H14A H 0.7869 0.4212 0.8445 0.060 Uiso 1 1 calc R U . . .
C15A C 0.6737(4) 0.40542(10) 0.6760(3) 0.0365(9) Uani 1 1 d . . . . .
H15A H 0.6482 0.3840 0.7054 0.044 Uiso 1 1 calc R U . . .
C16A C 0.4712(3) 0.36272(8) 0.5191(2) 0.0171(6) Uani 1 1 d . . . . .
C17A C 0.3859(3) 0.37454(8) 0.5829(3) 0.0218(6) Uani 1 1 d . . . . .
H17A H 0.3748 0.3990 0.5914 0.026 Uiso 1 1 calc R U . . .
C18A C 0.3173(3) 0.35130(9) 0.6338(3) 0.0259(7) Uani 1 1 d . . . . .
H18A H 0.2600 0.3598 0.6774 0.031 Uiso 1 1 calc R U . . .
C19A C 0.3321(3) 0.31544(9) 0.6212(3) 0.0262(7) Uani 1 1 d . . . . .
H19A H 0.2833 0.2994 0.6542 0.031 Uiso 1 1 calc R U . . .
C20A C 0.4183(3) 0.30312(9) 0.5602(3) 0.0244(7) Uani 1 1 d . . . . .
H20A H 0.4297 0.2786 0.5524 0.029 Uiso 1 1 calc R U . . .
C21A C 0.4879(3) 0.32674(8) 0.5105(3) 0.0199(6) Uani 1 1 d . . . . .
H21A H 0.5478 0.3182 0.4701 0.024 Uiso 1 1 calc R U . . .
C22A C 0.3398(3) 0.39169(8) -0.0108(3) 0.0157(5) Uani 1 1 d . . . . .
H22A H 0.4265 0.3822 -0.0075 0.019 Uiso 1 1 calc R U . . .
C23A C 0.2500(3) 0.36019(8) -0.0358(3) 0.0189(6) Uani 1 1 d . . . . .
C24A C 0.2933(3) 0.32820(8) -0.0681(3) 0.0218(6) Uani 1 1 d . . . . .
H24A H 0.3790 0.3262 -0.0724 0.026 Uiso 1 1 calc R U . . .
C25A C 0.2127(4) 0.29916(9) -0.0941(3) 0.0299(8) Uani 1 1 d . . . . .
H25A H 0.2440 0.2775 -0.1154 0.036 Uiso 1 1 calc R U . . .
C26A C 0.0873(4) 0.30166(9) -0.0893(3) 0.0317(8) Uani 1 1 d . . . . .
H26A H 0.0320 0.2819 -0.1081 0.038 Uiso 1 1 calc R U . . .
C27A C 0.0428(3) 0.33321(9) -0.0567(3) 0.0285(8) Uani 1 1 d . . . . .
H27A H -0.0434 0.3352 -0.0538 0.034 Uiso 1 1 calc R U . . .
C28A C 0.1241(3) 0.36192(8) -0.0284(3) 0.0211(6) Uani 1 1 d . . . . .
H28A H 0.0935 0.3832 -0.0034 0.025 Uiso 1 1 calc R U . . .
C29A C 0.3090(3) 0.41876(8) -0.1164(3) 0.0187(6) Uani 1 1 d . . . . .
C30A C 0.4112(3) 0.43460(9) -0.1463(3) 0.0275(7) Uani 1 1 d . . . . .
H30A H 0.4962 0.4282 -0.1012 0.033 Uiso 1 1 calc R U . . .
C31A C 0.3929(4) 0.45939(10) -0.2399(3) 0.0355(8) Uani 1 1 d . . . . .
H31A H 0.4646 0.4702 -0.2575 0.043 Uiso 1 1 calc R U . . .
C32A C 0.2690(4) 0.46846(9) -0.3080(3) 0.0332(8) Uani 1 1 d . . . . .
H32A H 0.2554 0.4854 -0.3726 0.040 Uiso 1 1 calc R U . . .
C33A C 0.1665(3) 0.45273(9) -0.2810(3) 0.0281(7) Uani 1 1 d . . . . .
H33A H 0.0816 0.4589 -0.3273 0.034 Uiso 1 1 calc R U . . .
C34A C 0.1855(3) 0.42778(8) -0.1866(3) 0.0235(6) Uani 1 1 d . . . . .
H34A H 0.1136 0.4169 -0.1699 0.028 Uiso 1 1 calc R U . . .
C35A C 0.6994(3) 0.33165(8) 0.0869(3) 0.0168(6) Uani 1 1 d . . . . .
C36A C 0.7612(3) 0.29954(8) 0.1193(3) 0.0208(6) Uani 1 1 d . . . . .
H36A H 0.7960 0.2938 0.2049 0.025 Uiso 1 1 calc R U . . .
C37A C 0.7730(3) 0.27560(9) 0.0287(3) 0.0292(7) Uani 1 1 d . . . . .
H37A H 0.8147 0.2538 0.0533 0.035 Uiso 1 1 calc R U . . .
C38A C 0.7245(3) 0.28345(9) -0.0958(3) 0.0307(8) Uani 1 1 d . . . . .
H38A H 0.7322 0.2670 -0.1571 0.037 Uiso 1 1 calc R U . . .
C39A C 0.6649(3) 0.31519(10) -0.1316(3) 0.0291(7) Uani 1 1 d . . . . .
H39A H 0.6320 0.3208 -0.2175 0.035 Uiso 1 1 calc R U . . .
C40A C 0.6531(3) 0.33889(9) -0.0411(3) 0.0243(7) Uani 1 1 d . . . . .
H40A H 0.6123 0.3607 -0.0668 0.029 Uiso 1 1 calc R U . . .
C41A C 0.7270(3) 0.40789(8) 0.1476(3) 0.0174(6) Uani 1 1 d . . . . .
C42A C 0.8474(3) 0.40804(9) 0.1236(3) 0.0228(6) Uani 1 1 d . . . . .
H42A H 0.8940 0.3867 0.1302 0.027 Uiso 1 1 calc R U . . .
C43A C 0.8997(3) 0.43834(9) 0.0906(3) 0.0267(7) Uani 1 1 d . . . . .
H43A H 0.9821 0.4377 0.0770 0.032 Uiso 1 1 calc R U . . .
C44A C 0.8324(3) 0.46952(9) 0.0775(3) 0.0284(8) Uani 1 1 d . . . . .
H44A H 0.8680 0.4904 0.0550 0.034 Uiso 1 1 calc R U . . .
C45A C 0.7131(3) 0.46997(9) 0.0976(3) 0.0311(7) Uani 1 1 d . . . . .
H45A H 0.6650 0.4911 0.0859 0.037 Uiso 1 1 calc R U . . .
C46A C 0.6622(3) 0.43976(9) 0.1348(3) 0.0245(7) Uani 1 1 d . . . . .
H46A H 0.5815 0.4409 0.1519 0.029 Uiso 1 1 calc R U . . .
C47A C 0.7930(3) 0.35716(8) 0.3588(3) 0.0159(6) Uani 1 1 d . . . . .
C48A C 0.8779(3) 0.38367(9) 0.4198(3) 0.0233(6) Uani 1 1 d . . . . .
H48A H 0.8769 0.4057 0.3799 0.028 Uiso 1 1 calc R U . . .
C49A C 0.9630(3) 0.37830(10) 0.5370(3) 0.0295(7) Uani 1 1 d . . . . .
H49A H 1.0195 0.3966 0.5763 0.035 Uiso 1 1 calc R U . . .
C50A C 0.9661(3) 0.34669(10) 0.5966(3) 0.0329(8) Uani 1 1 d . . . . .
H50A H 1.0255 0.3430 0.6762 0.039 Uiso 1 1 calc R U . . .
C51A C 0.8828(3) 0.32038(9) 0.5406(3) 0.0283(7) Uani 1 1 d . . . . .
H51A H 0.8836 0.2986 0.5822 0.034 Uiso 1 1 calc R U . . .
C52A C 0.7975(3) 0.32566(8) 0.4230(3) 0.0214(6) Uani 1 1 d . . . . .
H52A H 0.7406 0.3073 0.3855 0.026 Uiso 1 1 calc R U . . .
C53A C 0.1933(3) 0.34272(8) 0.2802(3) 0.0212(6) Uani 1 1 d . . . . .
H53C H 0.1827 0.3636 0.2258 0.025 Uiso 1 1 calc R U . . .
H53D H 0.2398 0.3496 0.3666 0.025 Uiso 1 1 calc R U . . .
C54A C 0.0654(3) 0.32700(9) 0.2750(3) 0.0288(7) Uani 1 1 d . . . . .
H54C H 0.0054 0.3286 0.1900 0.035 Uiso 1 1 calc R U . . .
H54D H 0.0265 0.3386 0.3346 0.035 Uiso 1 1 calc R U . . .
C55A C 0.1008(3) 0.28902(9) 0.3120(3) 0.0296(7) Uani 1 1 d . . . . .
H55C H 0.1326 0.2865 0.4038 0.036 Uiso 1 1 calc R U . . .
H55D H 0.0262 0.2733 0.2798 0.036 Uiso 1 1 calc R U . . .
C56A C 0.2059(3) 0.28119(9) 0.2512(3) 0.0290(7) Uani 1 1 d . . . . .
H56C H 0.2715 0.2655 0.3047 0.035 Uiso 1 1 calc R U . . .
H56D H 0.1698 0.2697 0.1692 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1473(3) 0.59198(8) 0.3094(3) 0.0167(6) Uani 1 1 d . . . . .


_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
C1 Mg1 2.114(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Si1 N1 1.704(2) . ?
Si1 C35 1.884(3) . ?
Si1 C41 1.885(3) . ?
Si1 C47 1.893(3) . ?
Si1 Mg1 3.2367(13) . ?
O1 C53 1.458(4) . ?
O1 C56 1.465(4) . ?
O1 Mg1 2.010(2) . ?
N1 C2 1.421(4) . ?
N1 Mg1 1.997(3) . ?
C6 C5 1.510(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 C7 1.386(4) . ?
C5 C4 1.390(4) . ?
C4 C3 1.388(4) . ?
C4 H4 0.9500 . ?
C7 C8 1.395(4) . ?
C7 H7 0.9500 . ?
C9 C8 1.523(4) . ?
C9 C10 1.525(4) . ?
C9 C16 1.526(4) . ?
C9 H9 1.0000 . ?
C8 C2 1.419(4) . ?
C10 C11 1.394(5) . ?
C10 C15 1.398(4) . ?
C11 C12 1.387(5) . ?
C11 H11 0.9500 . ?
C13 C14 1.378(5) . ?
C13 C12 1.385(5) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.391(5) . ?
C14 H14 0.9500 . ?
C16 C17 1.384(5) . ?
C16 C21 1.389(5) . ?
C15 H15 0.9500 . ?
C17 C18 1.385(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.355(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(7) . ?
C19 H19 0.9500 . ?
Mg1A N1A 2.001(3) . ?
Mg1A O1A 2.013(2) . ?
Mg1A C1A 2.102(3) . ?
Mg1A Si1A 3.2307(13) . ?
N1A C2A 1.424(4) . ?
N1A Si1A 1.703(2) . ?
Si1A C41A 1.885(3) . ?
Si1A C35A 1.885(3) . ?
Si1A C47A 1.889(3) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
O1A C53A 1.458(4) . ?
O1A C56A 1.463(4) . ?
C22 C29 1.524(4) . ?
C22 C3 1.529(4) . ?
C22 C23 1.530(4) . ?
C22 H22 1.0000 . ?
C21 C20 1.396(5) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?
C23 C28 1.386(4) . ?
C23 C24 1.396(4) . ?
C24 C25 1.391(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.395(4) . ?
C29 C30 1.404(4) . ?
C2A C8A 1.409(4) . ?
C2A C3A 1.425(4) . ?
C2 C3 1.415(4) . ?
C30 C31 1.386(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(5) . ?
C32 H32 0.9500 . ?
C34 C33 1.392(5) . ?
C34 H34 0.9500 . ?
C33 H33 0.9500 . ?
C35 C40 1.386(4) . ?
C35 C36 1.402(4) . ?
C36 C37 1.402(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C3A C4A 1.385(4) . ?
C3A C22A 1.529(4) . ?
C41 C42 1.391(4) . ?
C41 C46 1.398(4) . ?
C42 C43 1.391(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.388(4) . ?
C47 C52 1.409(4) . ?
C48 C49 1.390(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.377(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(5) . ?
C50 H50 0.9500 . ?
C4A C5A 1.396(4) . ?
C4A H4A 0.9500 . ?
C51 C52 1.393(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C5A C7A 1.386(4) . ?
C5A C6A 1.511(4) . ?
C56 C55 1.508(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C55 C54 1.515(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C54 C53 1.516(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A C8A 1.397(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.530(4) . ?
C9A C10A 1.523(4) . ?
C9A C16A 1.530(4) . ?
C9A H9A 1.0000 . ?
C10A C15A 1.385(4) . ?
C10A C11A 1.391(5) . ?
C11A C12A 1.385(5) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.372(5) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.369(6) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.381(5) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C16A C21A 1.392(4) . ?
C16A C17A 1.395(4) . ?
C17A C18A 1.382(4) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.390(5) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.388(5) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.390(4) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.523(4) . ?
C22A C29A 1.533(4) . ?
C22A H22A 1.0000 . ?
C23A C24A 1.392(4) . ?
C23A C28A 1.396(4) . ?
C24A C25A 1.391(5) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.382(5) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.384(5) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.386(5) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.387(4) . ?
C29A C34A 1.391(4) . ?
C30A C31A 1.383(5) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.388(5) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.373(5) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.393(4) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.395(4) . ?
C35A C40A 1.402(4) . ?
C36A C37A 1.396(4) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.375(5) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.378(5) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.390(4) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C41A C46A 1.392(4) . ?
C41A C42A 1.409(4) . ?
C42A C43A 1.384(5) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.383(5) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.377(5) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.393(5) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C47A C52A 1.394(4) . ?
C47A C48A 1.408(4) . ?
C48A C49A 1.388(4) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.374(5) . ?
C49A H49A 0.9500 . ?
C50A C51A 1.378(5) . ?
C50A H50A 0.9500 . ?
C51A C52A 1.391(4) . ?
C51A H51A 0.9500 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.499(4) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A C55A 1.526(5) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55A C56A 1.517(5) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A H56C 0.9900 . ?
C56A H56D 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
Mg1 C1 H1A 109.5 . . ?
Mg1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Mg1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 Si1 C35 108.03(12) . . ?
N1 Si1 C41 116.30(13) . . ?
C35 Si1 C41 106.38(13) . . ?
N1 Si1 C47 113.57(12) . . ?
C35 Si1 C47 109.11(13) . . ?
C41 Si1 C47 103.04(13) . . ?
N1 Si1 Mg1 31.63(9) . . ?
C35 Si1 Mg1 82.52(9) . . ?
C41 Si1 Mg1 144.20(10) . . ?
C47 Si1 Mg1 106.53(10) . . ?
C53 O1 C56 109.2(2) . . ?
C53 O1 Mg1 118.82(19) . . ?
C56 O1 Mg1 131.10(19) . . ?
C2 N1 Si1 123.0(2) . . ?
C2 N1 Mg1 115.07(18) . . ?
Si1 N1 Mg1 121.77(14) . . ?
N1 Mg1 O1 116.45(10) . . ?
N1 Mg1 C1 132.34(13) . . ?
O1 Mg1 C1 106.09(12) . . ?
N1 Mg1 Si1 26.60(7) . . ?
O1 Mg1 Si1 141.97(8) . . ?
C1 Mg1 Si1 106.47(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C5 C4 117.9(3) . . ?
C7 C5 C6 121.2(3) . . ?
C4 C5 C6 121.0(3) . . ?
C3 C4 C5 121.7(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C5 C7 C8 122.6(3) . . ?
C5 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C8 C9 C10 110.8(2) . . ?
C8 C9 C16 115.5(3) . . ?
C10 C9 C16 113.4(2) . . ?
C8 C9 H9 105.4 . . ?
C10 C9 H9 105.4 . . ?
C16 C9 H9 105.4 . . ?
C7 C8 C2 119.3(3) . . ?
C7 C8 C9 121.0(3) . . ?
C2 C8 C9 119.7(3) . . ?
C11 C10 C15 118.4(3) . . ?
C11 C10 C9 119.6(3) . . ?
C15 C10 C9 122.1(3) . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C17 C16 C21 117.9(3) . . ?
C17 C16 C9 120.7(3) . . ?
C21 C16 C9 120.6(3) . . ?
C14 C15 C10 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
C16 C17 C18 121.1(5) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
N1A Mg1A O1A 116.86(10) . . ?
N1A Mg1A C1A 132.13(12) . . ?
O1A Mg1A C1A 106.13(12) . . ?
N1A Mg1A Si1A 26.81(7) . . ?
O1A Mg1A Si1A 142.42(8) . . ?
C1A Mg1A Si1A 105.91(10) . . ?
C2A N1A Si1A 124.23(19) . . ?
C2A N1A Mg1A 114.34(17) . . ?
Si1A N1A Mg1A 121.19(13) . . ?
N1A Si1A C41A 116.89(13) . . ?
N1A Si1A C35A 107.58(12) . . ?
C41A Si1A C35A 104.62(13) . . ?
N1A Si1A C47A 113.72(12) . . ?
C41A Si1A C47A 104.28(13) . . ?
C35A Si1A C47A 109.23(13) . . ?
N1A Si1A Mg1A 32.00(8) . . ?
C41A Si1A Mg1A 144.58(10) . . ?
C35A Si1A Mg1A 82.05(9) . . ?
C47A Si1A Mg1A 106.11(10) . . ?
Mg1A C1A H1A1 109.5 . . ?
Mg1A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
Mg1A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C53A O1A C56A 109.2(2) . . ?
C53A O1A Mg1A 131.11(19) . . ?
C56A O1A Mg1A 118.66(19) . . ?
C29 C22 C3 110.7(2) . . ?
C29 C22 C23 114.3(2) . . ?
C3 C22 C23 114.3(2) . . ?
C29 C22 H22 105.5 . . ?
C3 C22 H22 105.5 . . ?
C23 C22 H22 105.5 . . ?
C16 C21 C20 120.8(4) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C28 C23 C24 118.0(3) . . ?
C28 C23 C22 124.7(3) . . ?
C24 C23 C22 117.3(3) . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 120.7(3) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C34 C29 C30 117.8(3) . . ?
C34 C29 C22 119.9(3) . . ?
C30 C29 C22 122.3(3) . . ?
C8A C2A N1A 122.8(2) . . ?
C8A C2A C3A 117.9(3) . . ?
N1A C2A C3A 119.2(2) . . ?
C3 C2 C8 118.2(3) . . ?
C3 C2 N1 119.4(2) . . ?
C8 C2 N1 122.5(3) . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C33 C34 C29 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C40 C35 C36 116.5(3) . . ?
C40 C35 Si1 124.5(2) . . ?
C36 C35 Si1 119.0(2) . . ?
C37 C36 C35 121.6(3) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 122.4(3) . . ?
C35 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C4A C3A C2A 120.2(3) . . ?
C4A C3A C22A 121.7(3) . . ?
C2A C3A C22A 118.1(2) . . ?
C42 C41 C46 117.0(3) . . ?
C42 C41 Si1 125.0(2) . . ?
C46 C41 Si1 117.3(2) . . ?
C41 C42 C43 121.4(3) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.5(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 119.9(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 121.8(3) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
C48 C47 C52 116.9(3) . . ?
C48 C47 Si1 121.6(2) . . ?
C52 C47 Si1 121.4(2) . . ?
C47 C48 C49 122.1(3) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 H48 119.0 . . ?
C50 C49 C48 120.1(3) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 119.7(3) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C3A C4A C5A 122.0(3) . . ?
C3A C4A H4A 119.0 . . ?
C5A C4A H4A 119.0 . . ?
C50 C51 C52 120.0(3) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 121.2(3) . . ?
C51 C52 H52 119.4 . . ?
C47 C52 H52 119.4 . . ?
C7A C5A C4A 117.5(3) . . ?
C7A C5A C6A 120.9(3) . . ?
C4A C5A C6A 121.6(3) . . ?
O1 C56 C55 104.2(3) . . ?
O1 C56 H56A 110.9 . . ?
C55 C56 H56A 110.9 . . ?
O1 C56 H56B 110.9 . . ?
C55 C56 H56B 110.9 . . ?
H56A C56 H56B 108.9 . . ?
C56 C55 C54 102.3(3) . . ?
C56 C55 H55A 111.3 . . ?
C54 C55 H55A 111.3 . . ?
C56 C55 H55B 111.3 . . ?
C54 C55 H55B 111.3 . . ?
H55A C55 H55B 109.2 . . ?
C55 C54 C53 103.5(3) . . ?
C55 C54 H54A 111.1 . . ?
C53 C54 H54A 111.1 . . ?
C55 C54 H54B 111.1 . . ?
C53 C54 H54B 111.1 . . ?
H54A C54 H54B 109.0 . . ?
O1 C53 C54 105.7(3) . . ?
O1 C53 H53A 110.6 . . ?
C54 C53 H53A 110.6 . . ?
O1 C53 H53B 110.6 . . ?
C54 C53 H53B 110.6 . . ?
H53A C53 H53B 108.7 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C7A C8A 122.6(3) . . ?
C5A C7A H7A 118.7 . . ?
C8A C7A H7A 118.7 . . ?
C7A C8A C2A 119.7(3) . . ?
C7A C8A C9A 119.9(2) . . ?
C2A C8A C9A 120.3(2) . . ?
C10A C9A C16A 112.6(2) . . ?
C10A C9A C8A 115.1(2) . . ?
C16A C9A C8A 110.4(2) . . ?
C10A C9A H9A 106.0 . . ?
C16A C9A H9A 106.0 . . ?
C8A C9A H9A 106.0 . . ?
C15A C10A C11A 117.4(3) . . ?
C15A C10A C9A 121.0(3) . . ?
C11A C10A C9A 121.4(3) . . ?
C12A C11A C10A 121.0(3) . . ?
C12A C11A H11A 119.5 . . ?
C10A C11A H11A 119.5 . . ?
C13A C12A C11A 120.5(4) . . ?
C13A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
C14A C13A C12A 119.1(3) . . ?
C14A C13A H13A 120.4 . . ?
C12A C13A H13A 120.4 . . ?
C13A C14A C15A 120.7(4) . . ?
C13A C14A H14A 119.7 . . ?
C15A C14A H14A 119.7 . . ?
C14A C15A C10A 121.3(4) . . ?
C14A C15A H15A 119.4 . . ?
C10A C15A H15A 119.4 . . ?
C21A C16A C17A 118.2(3) . . ?
C21A C16A C9A 119.9(3) . . ?
C17A C16A C9A 121.9(3) . . ?
C18A C17A C16A 121.2(3) . . ?
C18A C17A H17A 119.4 . . ?
C16A C17A H17A 119.4 . . ?
C17A C18A C19A 119.9(3) . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C20A C19A C18A 119.8(3) . . ?
C20A C19A H19A 120.1 . . ?
C18A C19A H19A 120.1 . . ?
C19A C20A C21A 119.8(3) . . ?
C19A C20A H20A 120.1 . . ?
C21A C20A H20A 120.1 . . ?
C20A C21A C16A 121.0(3) . . ?
C20A C21A H21A 119.5 . . ?
C16A C21A H21A 119.5 . . ?
C23A C22A C3A 111.0(2) . . ?
C23A C22A C29A 113.7(2) . . ?
C3A C22A C29A 114.4(2) . . ?
C23A C22A H22A 105.6 . . ?
C3A C22A H22A 105.6 . . ?
C29A C22A H22A 105.6 . . ?
C24A C23A C28A 117.8(3) . . ?
C24A C23A C22A 119.6(3) . . ?
C28A C23A C22A 122.6(3) . . ?
C25A C24A C23A 120.9(3) . . ?
C25A C24A H24A 119.5 . . ?
C23A C24A H24A 119.5 . . ?
C26A C25A C24A 120.4(3) . . ?
C26A C25A H25A 119.8 . . ?
C24A C25A H25A 119.8 . . ?
C25A C26A C27A 119.5(3) . . ?
C25A C26A H26A 120.3 . . ?
C27A C26A H26A 120.3 . . ?
C26A C27A C28A 120.0(3) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A C23A 121.4(3) . . ?
C27A C28A H28A 119.3 . . ?
C23A C28A H28A 119.3 . . ?
C30A C29A C34A 117.8(3) . . ?
C30A C29A C22A 117.7(3) . . ?
C34A C29A C22A 124.5(3) . . ?
C31A C30A C29A 121.9(3) . . ?
C31A C30A H30A 119.0 . . ?
C29A C30A H30A 119.0 . . ?
C30A C31A C32A 119.6(3) . . ?
C30A C31A H31A 120.2 . . ?
C32A C31A H31A 120.2 . . ?
C33A C32A C31A 119.4(3) . . ?
C33A C32A H32A 120.3 . . ?
C31A C32A H32A 120.3 . . ?
C32A C33A C34A 120.7(3) . . ?
C32A C33A H33A 119.6 . . ?
C34A C33A H33A 119.6 . . ?
C29A C34A C33A 120.5(3) . . ?
C29A C34A H34A 119.7 . . ?
C33A C34A H34A 119.7 . . ?
C36A C35A C40A 116.4(3) . . ?
C36A C35A Si1A 124.9(2) . . ?
C40A C35A Si1A 118.7(2) . . ?
C35A C36A C37A 121.6(3) . . ?
C35A C36A H36A 119.2 . . ?
C37A C36A H36A 119.2 . . ?
C38A C37A C36A 120.3(3) . . ?
C38A C37A H37A 119.9 . . ?
C36A C37A H37A 119.9 . . ?
C37A C38A C39A 119.9(3) . . ?
C37A C38A H38A 120.1 . . ?
C39A C38A H38A 120.1 . . ?
C38A C39A C40A 119.6(3) . . ?
C38A C39A H39A 120.2 . . ?
C40A C39A H39A 120.2 . . ?
C39A C40A C35A 122.3(3) . . ?
C39A C40A H40A 118.9 . . ?
C35A C40A H40A 118.9 . . ?
C46A C41A C42A 116.6(3) . . ?
C46A C41A Si1A 126.6(2) . . ?
C42A C41A Si1A 116.7(2) . . ?
C43A C42A C41A 121.9(3) . . ?
C43A C42A H42A 119.1 . . ?
C41A C42A H42A 119.1 . . ?
C44A C43A C42A 120.2(3) . . ?
C44A C43A H43A 119.9 . . ?
C42A C43A H43A 119.9 . . ?
C45A C44A C43A 119.2(3) . . ?
C45A C44A H44A 120.4 . . ?
C43A C44A H44A 120.4 . . ?
C44A C45A C46A 120.7(3) . . ?
C44A C45A H45A 119.6 . . ?
C46A C45A H45A 119.6 . . ?
C41A C46A C45A 121.4(3) . . ?
C41A C46A H46A 119.3 . . ?
C45A C46A H46A 119.3 . . ?
C52A C47A C48A 116.6(3) . . ?
C52A C47A Si1A 122.3(2) . . ?
C48A C47A Si1A 121.1(2) . . ?
C49A C48A C47A 121.4(3) . . ?
C49A C48A H48A 119.3 . . ?
C47A C48A H48A 119.3 . . ?
C50A C49A C48A 120.4(3) . . ?
C50A C49A H49A 119.8 . . ?
C48A C49A H49A 119.8 . . ?
C49A C50A C51A 119.8(3) . . ?
C49A C50A H50A 120.1 . . ?
C51A C50A H50A 120.1 . . ?
C50A C51A C52A 120.0(3) . . ?
C50A C51A H51A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C51A C52A C47A 121.9(3) . . ?
C51A C52A H52A 119.1 . . ?
C47A C52A H52A 119.1 . . ?
O1A C53A C54A 104.9(3) . . ?
O1A C53A H53C 110.8 . . ?
C54A C53A H53C 110.8 . . ?
O1A C53A H53D 110.8 . . ?
C54A C53A H53D 110.8 . . ?
H53C C53A H53D 108.8 . . ?
C53A C54A C55A 102.2(3) . . ?
C53A C54A H54C 111.3 . . ?
C55A C54A H54C 111.3 . . ?
C53A C54A H54D 111.3 . . ?
C55A C54A H54D 111.3 . . ?
H54C C54A H54D 109.2 . . ?
C56A C55A C54A 103.2(3) . . ?
C56A C55A H55C 111.1 . . ?
C54A C55A H55C 111.1 . . ?
C56A C55A H55D 111.1 . . ?
C54A C55A H55D 111.1 . . ?
H55C C55A H55D 109.1 . . ?
O1A C56A C55A 105.7(3) . . ?
O1A C56A H56C 110.6 . . ?
C55A C56A H56C 110.6 . . ?
O1A C56A H56D 110.6 . . ?
C55A C56A H56D 110.6 . . ?
H56C C56A H56D 108.7 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 C22 121.5(3) . . ?
C2 C3 C22 118.1(3) . . ?

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
C35 Si1 N1 C2 146.3(2) . . . . ?
C41 Si1 N1 C2 26.9(3) . . . . ?
C47 Si1 N1 C2 -92.5(2) . . . . ?
Mg1 Si1 N1 C2 -175.8(3) . . . . ?
C35 Si1 N1 Mg1 -37.86(19) . . . . ?
C41 Si1 N1 Mg1 -157.32(14) . . . . ?
C47 Si1 N1 Mg1 83.32(17) . . . . ?
C7 C5 C4 C3 -0.7(4) . . . . ?
C6 C5 C4 C3 178.8(3) . . . . ?
C4 C5 C7 C8 0.5(5) . . . . ?
C6 C5 C7 C8 -179.0(3) . . . . ?
C5 C7 C8 C2 0.1(4) . . . . ?
C5 C7 C8 C9 177.6(3) . . . . ?
C10 C9 C8 C7 -77.7(3) . . . . ?
C16 C9 C8 C7 52.9(4) . . . . ?
C10 C9 C8 C2 99.8(3) . . . . ?
C16 C9 C8 C2 -129.6(3) . . . . ?
C8 C9 C10 C11 -108.3(3) . . . . ?
C16 C9 C10 C11 119.9(3) . . . . ?
C8 C9 C10 C15 70.9(3) . . . . ?
C16 C9 C10 C15 -60.8(4) . . . . ?
C15 C10 C11 C12 -2.9(4) . . . . ?
C9 C10 C11 C12 176.4(3) . . . . ?
C14 C13 C12 C11 1.1(5) . . . . ?
C10 C11 C12 C13 1.2(5) . . . . ?
C12 C13 C14 C15 -1.7(5) . . . . ?
C8 C9 C16 C17 -156.0(3) . . . . ?
C10 C9 C16 C17 -26.6(5) . . . . ?
C8 C9 C16 C21 34.3(4) . . . . ?
C10 C9 C16 C21 163.7(3) . . . . ?
C13 C14 C15 C10 0.0(5) . . . . ?
C11 C10 C15 C14 2.2(5) . . . . ?
C9 C10 C15 C14 -177.0(3) . . . . ?
C21 C16 C17 C18 -1.0(7) . . . . ?
C9 C16 C17 C18 -171.0(4) . . . . ?
C16 C17 C18 C19 1.4(8) . . . . ?
C17 C18 C19 C20 -0.9(8) . . . . ?
C2A N1A Si1A C41A -30.1(3) . . . . ?
Mg1A N1A Si1A C41A 155.89(14) . . . . ?
C2A N1A Si1A C35A -147.3(2) . . . . ?
Mg1A N1A Si1A C35A 38.66(18) . . . . ?
C2A N1A Si1A C47A 91.6(2) . . . . ?
Mg1A N1A Si1A C47A -82.45(17) . . . . ?
C2A N1A Si1A Mg1A 174.1(3) . . . . ?
C17 C16 C21 C20 0.1(6) . . . . ?
C9 C16 C21 C20 170.1(3) . . . . ?
C18 C19 C20 C21 -0.1(7) . . . . ?
C16 C21 C20 C19 0.4(6) . . . . ?
C29 C22 C23 C28 -31.2(4) . . . . ?
C3 C22 C23 C28 97.9(3) . . . . ?
C29 C22 C23 C24 147.5(3) . . . . ?
C3 C22 C23 C24 -83.4(3) . . . . ?
C28 C23 C24 C25 -0.6(5) . . . . ?
C22 C23 C24 C25 -179.4(3) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
C25 C26 C27 C28 0.1(6) . . . . ?
C24 C23 C28 C27 0.6(5) . . . . ?
C22 C23 C28 C27 179.4(3) . . . . ?
C26 C27 C28 C23 -0.4(5) . . . . ?
C3 C22 C29 C34 122.3(3) . . . . ?
C23 C22 C29 C34 -106.9(3) . . . . ?
C3 C22 C29 C30 -56.8(4) . . . . ?
C23 C22 C29 C30 74.1(3) . . . . ?
Si1A N1A C2A C8A -80.0(3) . . . . ?
Mg1A N1A C2A C8A 94.4(3) . . . . ?
Si1A N1A C2A C3A 102.1(3) . . . . ?
Mg1A N1A C2A C3A -83.5(3) . . . . ?
C7 C8 C2 C3 -0.5(4) . . . . ?
C9 C8 C2 C3 -178.1(3) . . . . ?
C7 C8 C2 N1 178.4(3) . . . . ?
C9 C8 C2 N1 0.8(4) . . . . ?
Si1 N1 C2 C3 -99.6(3) . . . . ?
Mg1 N1 C2 C3 84.3(3) . . . . ?
Si1 N1 C2 C8 81.5(3) . . . . ?
Mg1 N1 C2 C8 -94.5(3) . . . . ?
C34 C29 C30 C31 2.0(4) . . . . ?
C22 C29 C30 C31 -178.9(3) . . . . ?
C29 C30 C31 C32 -1.5(5) . . . . ?
C30 C31 C32 C33 -0.4(5) . . . . ?
C30 C29 C34 C33 -0.7(4) . . . . ?
C22 C29 C34 C33 -179.8(3) . . . . ?
C31 C32 C33 C34 1.7(5) . . . . ?
C29 C34 C33 C32 -1.1(5) . . . . ?
N1 Si1 C35 C40 101.4(3) . . . . ?
C41 Si1 C35 C40 -133.0(3) . . . . ?
C47 Si1 C35 C40 -22.5(3) . . . . ?
Mg1 Si1 C35 C40 82.5(3) . . . . ?
N1 Si1 C35 C36 -77.3(3) . . . . ?
C41 Si1 C35 C36 48.2(3) . . . . ?
C47 Si1 C35 C36 158.8(2) . . . . ?
Mg1 Si1 C35 C36 -96.3(2) . . . . ?
C40 C35 C36 C37 -1.7(5) . . . . ?
Si1 C35 C36 C37 177.1(3) . . . . ?
C35 C36 C37 C38 0.8(5) . . . . ?
C36 C37 C38 C39 0.4(6) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C36 C35 C40 C39 1.5(5) . . . . ?
Si1 C35 C40 C39 -177.3(3) . . . . ?
C38 C39 C40 C35 -0.3(5) . . . . ?
C8A C2A C3A C4A 1.5(4) . . . . ?
N1A C2A C3A C4A 179.6(2) . . . . ?
C8A C2A C3A C22A -177.9(2) . . . . ?
N1A C2A C3A C22A 0.1(4) . . . . ?
N1 Si1 C41 C42 -28.2(3) . . . . ?
C35 Si1 C41 C42 -148.6(3) . . . . ?
C47 Si1 C41 C42 96.7(3) . . . . ?
Mg1 Si1 C41 C42 -48.4(3) . . . . ?
N1 Si1 C41 C46 162.3(2) . . . . ?
C35 Si1 C41 C46 41.9(3) . . . . ?
C47 Si1 C41 C46 -72.8(3) . . . . ?
Mg1 Si1 C41 C46 142.0(2) . . . . ?
C46 C41 C42 C43 1.6(5) . . . . ?
Si1 C41 C42 C43 -167.9(3) . . . . ?
C41 C42 C43 C44 0.4(5) . . . . ?
C42 C43 C44 C45 -2.3(6) . . . . ?
C43 C44 C45 C46 2.2(6) . . . . ?
C44 C45 C46 C41 -0.2(5) . . . . ?
C42 C41 C46 C45 -1.7(5) . . . . ?
Si1 C41 C46 C45 168.6(3) . . . . ?
N1 Si1 C47 C48 118.9(2) . . . . ?
C35 Si1 C47 C48 -120.5(2) . . . . ?
C41 Si1 C47 C48 -7.7(3) . . . . ?
Mg1 Si1 C47 C48 151.8(2) . . . . ?
N1 Si1 C47 C52 -58.0(3) . . . . ?
C35 Si1 C47 C52 62.6(3) . . . . ?
C41 Si1 C47 C52 175.3(2) . . . . ?
Mg1 Si1 C47 C52 -25.1(2) . . . . ?
C52 C47 C48 C49 -1.7(5) . . . . ?
Si1 C47 C48 C49 -178.7(2) . . . . ?
C47 C48 C49 C50 1.0(5) . . . . ?
C48 C49 C50 C51 0.1(5) . . . . ?
C2A C3A C4A C5A -1.8(4) . . . . ?
C22A C3A C4A C5A 177.6(3) . . . . ?
C49 C50 C51 C52 -0.4(5) . . . . ?
C50 C51 C52 C47 -0.3(5) . . . . ?
C48 C47 C52 C51 1.3(4) . . . . ?
Si1 C47 C52 C51 178.4(2) . . . . ?
C3A C4A C5A C7A 1.0(4) . . . . ?
C3A C4A C5A C6A -179.5(3) . . . . ?
C53 O1 C56 C55 22.0(3) . . . . ?
Mg1 O1 C56 C55 -168.8(2) . . . . ?
O1 C56 C55 C54 -36.5(3) . . . . ?
C56 C55 C54 C53 37.3(4) . . . . ?
C56 O1 C53 C54 1.6(3) . . . . ?
Mg1 O1 C53 C54 -169.1(2) . . . . ?
C55 C54 C53 O1 -24.4(4) . . . . ?
C4A C5A C7A C8A 0.1(4) . . . . ?
C6A C5A C7A C8A -179.4(3) . . . . ?
C5A C7A C8A C2A -0.3(4) . . . . ?
C5A C7A C8A C9A -178.3(3) . . . . ?
N1A C2A C8A C7A -178.5(3) . . . . ?
C3A C2A C8A C7A -0.5(4) . . . . ?
N1A C2A C8A C9A -0.5(4) . . . . ?
C3A C2A C8A C9A 177.4(2) . . . . ?
C7A C8A C9A C10A -49.0(4) . . . . ?
C2A C8A C9A C10A 133.1(3) . . . . ?
C7A C8A C9A C16A 79.9(3) . . . . ?
C2A C8A C9A C16A -98.1(3) . . . . ?
C16A C9A C10A C15A 26.1(4) . . . . ?
C8A C9A C10A C15A 153.8(3) . . . . ?
C16A C9A C10A C11A -159.0(3) . . . . ?
C8A C9A C10A C11A -31.3(4) . . . . ?
C15A C10A C11A C12A -0.6(5) . . . . ?
C9A C10A C11A C12A -175.6(3) . . . . ?
C10A C11A C12A C13A 0.5(6) . . . . ?
C11A C12A C13A C14A -0.2(6) . . . . ?
C12A C13A C14A C15A -0.1(7) . . . . ?
C13A C14A C15A C10A 0.0(7) . . . . ?
C11A C10A C15A C14A 0.3(6) . . . . ?
C9A C10A C15A C14A 175.4(4) . . . . ?
C10A C9A C16A C21A -122.3(3) . . . . ?
C8A C9A C16A C21A 107.6(3) . . . . ?
C10A C9A C16A C17A 58.6(4) . . . . ?
C8A C9A C16A C17A -71.6(3) . . . . ?
C21A C16A C17A C18A -1.5(4) . . . . ?
C9A C16A C17A C18A 177.7(3) . . . . ?
C16A C17A C18A C19A -0.4(5) . . . . ?
C17A C18A C19A C20A 1.6(5) . . . . ?
C18A C19A C20A C21A -0.9(5) . . . . ?
C19A C20A C21A C16A -1.1(5) . . . . ?
C17A C16A C21A C20A 2.2(4) . . . . ?
C9A C16A C21A C20A -176.9(3) . . . . ?
C4A C3A C22A C23A -95.9(3) . . . . ?
C2A C3A C22A C23A 83.6(3) . . . . ?
C4A C3A C22A C29A 34.4(4) . . . . ?
C2A C3A C22A C29A -146.1(3) . . . . ?
C3A C22A C23A C24A -124.2(3) . . . . ?
C29A C22A C23A C24A 105.2(3) . . . . ?
C3A C22A C23A C28A 56.2(3) . . . . ?
C29A C22A C23A C28A -74.4(3) . . . . ?
C28A C23A C24A C25A 1.1(4) . . . . ?
C22A C23A C24A C25A -178.6(3) . . . . ?
C23A C24A C25A C26A 0.5(5) . . . . ?
C24A C25A C26A C27A -0.8(5) . . . . ?
C25A C26A C27A C28A -0.5(5) . . . . ?
C26A C27A C28A C23A 2.1(5) . . . . ?
C24A C23A C28A C27A -2.4(4) . . . . ?
C22A C23A C28A C27A 177.2(3) . . . . ?
C23A C22A C29A C30A -140.8(3) . . . . ?
C3A C22A C29A C30A 90.2(3) . . . . ?
C23A C22A C29A C34A 37.3(4) . . . . ?
C3A C22A C29A C34A -91.7(3) . . . . ?
C34A C29A C30A C31A 1.9(5) . . . . ?
C22A C29A C30A C31A -179.8(3) . . . . ?
C29A C30A C31A C32A -1.1(6) . . . . ?
C30A C31A C32A C33A 0.2(6) . . . . ?
C31A C32A C33A C34A -0.1(5) . . . . ?
C30A C29A C34A C33A -1.9(5) . . . . ?
C22A C29A C34A C33A -180.0(3) . . . . ?
C32A C33A C34A C29A 1.0(5) . . . . ?
N1A Si1A C35A C36A -103.1(3) . . . . ?
C41A Si1A C35A C36A 132.0(3) . . . . ?
C47A Si1A C35A C36A 20.8(3) . . . . ?
Mg1A Si1A C35A C36A -83.6(3) . . . . ?
N1A Si1A C35A C40A 76.6(3) . . . . ?
C41A Si1A C35A C40A -48.3(3) . . . . ?
C47A Si1A C35A C40A -159.5(2) . . . . ?
Mg1A Si1A C35A C40A 96.1(2) . . . . ?
C40A C35A C36A C37A -1.6(4) . . . . ?
Si1A C35A C36A C37A 178.1(2) . . . . ?
C35A C36A C37A C38A 0.7(5) . . . . ?
C36A C37A C38A C39A 0.5(5) . . . . ?
C37A C38A C39A C40A -0.6(5) . . . . ?
C38A C39A C40A C35A -0.4(5) . . . . ?
C36A C35A C40A C39A 1.5(5) . . . . ?
Si1A C35A C40A C39A -178.2(3) . . . . ?
N1A Si1A C41A C46A 15.3(3) . . . . ?
C35A Si1A C41A C46A 134.1(3) . . . . ?
C47A Si1A C41A C46A -111.2(3) . . . . ?
Mg1A Si1A C41A C46A 37.2(4) . . . . ?
N1A Si1A C41A C42A -168.1(2) . . . . ?
C35A Si1A C41A C42A -49.3(3) . . . . ?
C47A Si1A C41A C42A 65.4(2) . . . . ?
Mg1A Si1A C41A C42A -146.17(18) . . . . ?
C46A C41A C42A C43A 0.8(4) . . . . ?
Si1A C41A C42A C43A -176.2(2) . . . . ?
C41A C42A C43A C44A -1.5(5) . . . . ?
C42A C43A C44A C45A 0.0(5) . . . . ?
C43A C44A C45A C46A 2.2(5) . . . . ?
C42A C41A C46A C45A 1.4(5) . . . . ?
Si1A C41A C46A C45A 178.0(2) . . . . ?
C44A C45A C46A C41A -2.9(5) . . . . ?
N1A Si1A C47A C52A 60.3(3) . . . . ?
C41A Si1A C47A C52A -171.3(2) . . . . ?
C35A Si1A C47A C52A -59.9(3) . . . . ?
Mg1A Si1A C47A C52A 27.1(3) . . . . ?
N1A Si1A C47A C48A -116.5(2) . . . . ?
C41A Si1A C47A C48A 11.9(3) . . . . ?
C35A Si1A C47A C48A 123.3(2) . . . . ?
Mg1A Si1A C47A C48A -149.7(2) . . . . ?
C52A C47A C48A C49A 1.1(4) . . . . ?
Si1A C47A C48A C49A 178.1(2) . . . . ?
C47A C48A C49A C50A -0.1(5) . . . . ?
C48A C49A C50A C51A -1.1(5) . . . . ?
C49A C50A C51A C52A 1.1(5) . . . . ?
C50A C51A C52A C47A -0.1(5) . . . . ?
C48A C47A C52A C51A -1.0(4) . . . . ?
Si1A C47A C52A C51A -178.0(2) . . . . ?
C56A O1A C53A C54A -21.7(3) . . . . ?
Mg1A O1A C53A C54A 170.5(2) . . . . ?
O1A C53A C54A C55A 36.2(3) . . . . ?
C53A C54A C55A C56A -37.0(3) . . . . ?
C53A O1A C56A C55A -2.1(3) . . . . ?
Mg1A O1A C56A C55A 167.4(2) . . . . ?
C54A C55A C56A O1A 24.4(4) . . . . ?
C5 C4 C3 C2 0.3(4) . . . . ?
C5 C4 C3 C22 -178.2(3) . . . . ?
C8 C2 C3 C4 0.3(4) . . . . ?
N1 C2 C3 C4 -178.6(3) . . . . ?
C8 C2 C3 C22 178.9(2) . . . . ?
N1 C2 C3 C22 0.0(4) . . . . ?
C29 C22 C3 C4 95.2(3) . . . . ?
C23 C22 C3 C4 -35.6(4) . . . . ?
C29 C22 C3 C2 -83.3(3) . . . . ?
C23 C22 C3 C2 145.8(3) . . . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.049

