#==============================================================================
data_global
#==============================================================================

_audit_creation_method           SHELXL-97

# 1. Submission Details

_publ_contact_author_name        'Haiyan Ma'
_publ_contact_author_address     
;
Shanghai Key Laboratory of Functional Materials
Chemistry and Laboratory of Organometallic Chemistry
East China University of Science and Technology
130 Meilong Road, P.O.Box 310#
200237,Shanghai
P. R. China
;
_publ_contact_author_phone       '0086 21 64253519'
_publ_contact_author_fax         '0086 21 64253519'
_publ_contact_author_email       haiyanma@ecust.edu.cn
_publ_requested_category         ?

_publ_requested_coeditor_name    ?

_publ_contact_letter             
;
This crystal structure is part of a manuscript that is submitted for
publication in the Journal 'Macromolecules'
;
#============================================================================
# 2. TITLE AND AUTHOR LIST

_publ_section_title              
;
Highly Active Chiral Oxazolinyl Aminophenolate Magnesium Initiators for Isoselective Ring-Opening Polymerization of rac-Lactide: Dinuclearity Induced Enantiomorphic Site Control.

;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
_publ_author_name
_publ_author_address



J.Hu
; Shanghai Key Laboratory of Functional Materials
Chemistry and Laboratory of Organometallic Chemistry
East China University of Science and Technology
130 Meilong Road, P.O.Box 310#
200237 Shanghai
P.R.China
;
C.Kan
; Shanghai Key Laboratory of Functional Materials
Chemistry and Laboratory of Organometallic Chemistry
East China University of Science and Technology
130 Meilong Road, P.O.Box 310#
200237 Shanghai
P.R.China
;
H.Wang
; Shanghai Key Laboratory of Functional Materials
Chemistry and Laboratory of Organometallic Chemistry
East China University of Science and Technology
130 Meilong Road, P.O.Box 310#
200237 Shanghai
P.R.China
;
H.Ma
; Shanghai Key Laboratory of Functional Materials
Chemistry and Laboratory of Organometallic Chemistry
East China University of Science and Technology
130 Meilong Road, P.P.Box 310#
200237 Shanghai
P.R.China
;

#===========================================================================


data_mo_dm15738_0m 

#TrackingRef '- complex 1.cif'
 
  
_audit_creation_method            SHELXL-2013 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C47 H57 Mg N3 O2 Si2' 
_chemical_formula_weight          776.44 
  
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            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                    15.801(2) 
_cell_length_b                    13.9759(18) 
_cell_length_c                    19.829(3) 
_cell_angle_alpha                 90 
_cell_angle_beta                  97.419(3) 
_cell_angle_gamma                 90 
_cell_volume                      4342.3(10) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     133(2) 
_cell_measurement_reflns_used     2687 
_cell_measurement_theta_min       4.575 
_cell_measurement_theta_max       50.117 
  
_exptl_crystal_description        prismatic 
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.188 
_exptl_crystal_F_000              1664 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.210 
_exptl_crystal_size_mid           0.170 
_exptl_crystal_size_min           0.130 
_exptl_absorpt_coefficient_mu     0.137 
_shelx_estimated_absorpt_T_min    0.972 
_shelx_estimated_absorpt_T_max    0.982 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6365 
_exptl_absorpt_correction_T_max   0.7456 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       133(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             31254 
_diffrn_reflns_av_unetI/netI      0.0917 
_diffrn_reflns_av_R_equivalents   0.0952 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          1.788 
_diffrn_reflns_theta_max          26.000 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   1.000 
_diffrn_measured_fraction_theta_full  1.000 
_diffrn_reflns_Laue_measured_fraction_max    1.000 
_diffrn_reflns_Laue_measured_fraction_full   1.000 
_diffrn_reflns_point_group_measured_fraction_max   1.000 
_diffrn_reflns_point_group_measured_fraction_full  1.000 
_reflns_number_total              8546 
_reflns_number_gt                 5012 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 ? 
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0458P)²+1.1818P] 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          8546 
_refine_ls_number_parameters      557 
_refine_ls_number_restraints      72 
_refine_ls_R_factor_all           0.1123 
_refine_ls_R_factor_gt            0.0520 
_refine_ls_wR_factor_ref          0.1285 
_refine_ls_wR_factor_gt           0.1023 
_refine_ls_goodness_of_fit_ref    1.003 
_refine_ls_restrained_S_all       1.002 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Mg1 Mg 0.25067(6) 0.92560(6) 0.27866(5) 0.0283(2) Uani 1 1 d . . . . . 
Si1 Si 0.29264(6) 0.73069(6) 0.34370(4) 0.0306(2) Uani 1 1 d . . . . . 
Si2 Si 0.44522(6) 0.85449(6) 0.33390(5) 0.0358(2) Uani 1 1 d . . . . . 
O1 O 0.13231(11) 0.91003(12) 0.28293(9) 0.0234(4) Uani 1 1 d . . . . . 
O2 O 0.24626(13) 1.21106(13) 0.22704(10) 0.0327(5) Uani 1 1 d . . . . . 
N1 N 0.21904(15) 0.96502(15) 0.16931(12) 0.0296(6) Uani 1 1 d . . . . . 
N2 N 0.27717(15) 1.07444(16) 0.28338(12) 0.0293(6) Uani 1 1 d . . . . . 
N3 N 0.33917(15) 0.83231(16) 0.31703(12) 0.0319(6) Uani 1 1 d . . . . . 
C1 C -0.01786(17) 0.93943(17) 0.26232(12) 0.0197(6) Uani 1 1 d . . . . . 
C2 C -0.08897(18) 0.95131(17) 0.21467(13) 0.0222(6) Uani 1 1 d . . . . . 
H2 H -0.1423 0.9641 0.2302 0.027 Uiso 1 1 calc R U . . . 
C3 C -0.08610(18) 0.94541(17) 0.14473(13) 0.0236(6) Uani 1 1 d . . . . . 
C4 C -0.00783(19) 0.92790(18) 0.12358(13) 0.0255(6) Uani 1 1 d . . . . . 
H4 H -0.0042 0.9239 0.0762 0.031 Uiso 1 1 calc R U . . . 
C5 C 0.06549(18) 0.91595(17) 0.16888(13) 0.0226(6) Uani 1 1 d . . . . . 
C6 C 0.06243(18) 0.92094(17) 0.23944(13) 0.0215(6) Uani 1 1 d . . . . . 
C7 C 0.14898(18) 0.89779(19) 0.14224(13) 0.0275(7) Uani 1 1 d . . . . . 
H7A H 0.1675 0.8315 0.1540 0.033 Uiso 1 1 calc R U . . . 
H7B H 0.1399 0.9028 0.0920 0.033 Uiso 1 1 calc R U . . . 
C8 C 0.1892(2) 1.06498(18) 0.17179(14) 0.0333(7) Uani 1 1 d . . . . . 
H8A H 0.1960 1.0979 0.1286 0.040 Uiso 1 1 calc R U . . . 
H8B H 0.1280 1.0661 0.1777 0.040 Uiso 1 1 calc R U . . . 
C9 C 0.23967(19) 1.11475(19) 0.22919(15) 0.0291(7) Uani 1 1 d . . . . . 
C10 C 0.29348(19) 1.2344(2) 0.28910(15) 0.0296(7) Uani 1 1 d . . . . . 
C11 C 0.31341(18) 1.1509(2) 0.32412(15) 0.0306(7) Uani 1 1 d . . . . . 
C12 C 0.35976(19) 1.1534(2) 0.38774(16) 0.0364(8) Uani 1 1 d . . . . . 
H12 H 0.3749 1.0965 0.4126 0.044 Uiso 1 1 calc R U . . . 
C13 C 0.3833(2) 1.2425(2) 0.41378(17) 0.0396(8) Uani 1 1 d . . . . . 
H13 H 0.4145 1.2471 0.4579 0.047 Uiso 1 1 calc R U . . . 
C14 C 0.36228(19) 1.3260(2) 0.37671(17) 0.0380(8) Uani 1 1 d . . . . . 
H14 H 0.3804 1.3859 0.3961 0.046 Uiso 1 1 calc R U . . . 
C15 C 0.31621(19) 1.3242(2) 0.31299(16) 0.0338(7) Uani 1 1 d . . . . . 
H15 H 0.3013 1.3806 0.2875 0.041 Uiso 1 1 calc R U . . . 
C16 C -0.16425(19) 0.9627(2) 0.09413(14) 0.0324(7) Uani 1 1 d . . . . . 
H16A H -0.1728 1.0317 0.0876 0.049 Uiso 1 1 calc R U . . . 
H16B H -0.2142 0.9349 0.1113 0.049 Uiso 1 1 calc R U . . . 
H16C H -0.1565 0.9329 0.0506 0.049 Uiso 1 1 calc R U . . . 
C17 C 0.3006(3) 0.9563(4) 0.1372(2) 0.0307(11) Uani 0.7 1 d . U P A 1 
H17 H 0.3444 0.9973 0.1643 0.037 Uiso 0.7 1 calc R U P A 1 
C18 C 0.3348(4) 0.8541(4) 0.1409(2) 0.0326(11) Uani 0.7 1 d . U P A 1 
H18A H 0.2943 0.8117 0.1128 0.039 Uiso 0.7 1 calc R U P A 1 
H18B H 0.3400 0.8312 0.1885 0.039 Uiso 0.7 1 calc R U P A 1 
C19 C 0.4218(3) 0.8493(3) 0.1155(2) 0.0386(10) Uani 0.7 1 d . U P A 1 
H19A H 0.4636 0.8872 0.1461 0.046 Uiso 0.7 1 calc R U P A 1 
H19B H 0.4417 0.7821 0.1166 0.046 Uiso 0.7 1 calc R U P A 1 
C20 C 0.4172(3) 0.8874(4) 0.0442(2) 0.0377(10) Uani 0.7 1 d . U P A 1 
H20A H 0.3813 0.8444 0.0128 0.045 Uiso 0.7 1 calc R U P A 1 
H20B H 0.4752 0.8883 0.0304 0.045 Uiso 0.7 1 calc R U P A 1 
C21 C 0.3805(3) 0.9869(4) 0.0389(2) 0.0387(10) Uani 0.7 1 d . U P A 1 
H21A H 0.3748 1.0082 -0.0091 0.046 Uiso 0.7 1 calc R U P A 1 
H21B H 0.4200 1.0313 0.0662 0.046 Uiso 0.7 1 calc R U P A 1 
C22 C 0.2928(3) 0.9909(3) 0.0642(2) 0.0357(9) Uani 0.7 1 d . U P A 1 
H22A H 0.2710 1.0574 0.0614 0.043 Uiso 0.7 1 calc R U P A 1 
H22B H 0.2519 0.9501 0.0352 0.043 Uiso 0.7 1 calc R U P A 1 
C17' C 0.2742(7) 0.9614(9) 0.1103(6) 0.0277(18) Uani 0.3 1 d . U P A 2 
H17' H 0.2369 0.9670 0.0657 0.033 Uiso 0.3 1 calc R U P A 2 
C18' C 0.3182(8) 0.8659(10) 0.1150(5) 0.0298(19) Uani 0.3 1 d . U P A 2 
H18C H 0.2750 0.8147 0.1059 0.036 Uiso 0.3 1 calc R U P A 2 
H18D H 0.3475 0.8569 0.1617 0.036 Uiso 0.3 1 calc R U P A 2 
C19' C 0.3832(7) 0.8569(8) 0.0648(6) 0.0319(17) Uani 0.3 1 d . U P A 2 
H19C H 0.3528 0.8517 0.0180 0.038 Uiso 0.3 1 calc R U P A 2 
H19D H 0.4172 0.7980 0.0747 0.038 Uiso 0.3 1 calc R U P A 2 
C20' C 0.4437(7) 0.9448(8) 0.0693(5) 0.0334(16) Uani 0.3 1 d . U P A 2 
H20C H 0.4821 0.9422 0.1129 0.040 Uiso 0.3 1 calc R U P A 2 
H20D H 0.4796 0.9411 0.0320 0.040 Uiso 0.3 1 calc R U P A 2 
C21' C 0.3977(7) 1.0378(8) 0.0648(5) 0.0316(16) Uani 0.3 1 d . U P A 2 
H21C H 0.3647 1.0445 0.0191 0.038 Uiso 0.3 1 calc R U P A 2 
H21D H 0.4396 1.0908 0.0711 0.038 Uiso 0.3 1 calc R U P A 2 
C22' C 0.3374(6) 1.0447(7) 0.1187(5) 0.0287(16) Uani 0.3 1 d . U P A 2 
H22C H 0.3061 1.1061 0.1140 0.034 Uiso 0.3 1 calc R U P A 2 
H22D H 0.3706 1.0425 0.1646 0.034 Uiso 0.3 1 calc R U P A 2 
C23 C -0.01939(17) 0.94897(18) 0.33977(12) 0.0203(6) Uani 1 1 d . . . . . 
C24 C -0.10847(18) 0.97891(18) 0.35762(13) 0.0229(6) Uani 1 1 d . . . . . 
C25 C -0.17612(19) 0.9144(2) 0.34544(13) 0.0286(7) Uani 1 1 d . . . . . 
H25 H -0.1669 0.8547 0.3247 0.034 Uiso 1 1 calc R U . . . 
C26 C -0.25579(19) 0.9348(2) 0.36271(15) 0.0349(7) Uani 1 1 d . . . . . 
H26 H -0.3008 0.8899 0.3529 0.042 Uiso 1 1 calc R U . . . 
C27 C -0.2707(2) 1.0203(2) 0.39432(14) 0.0358(8) Uani 1 1 d . . . . . 
H27 H -0.3256 1.0348 0.4061 0.043 Uiso 1 1 calc R U . . . 
C28 C -0.2044(2) 1.0834(2) 0.40822(14) 0.0332(7) Uani 1 1 d . . . . . 
H28 H -0.2133 1.1419 0.4308 0.040 Uiso 1 1 calc R U . . . 
C29 C -0.12451(18) 1.06316(19) 0.38973(13) 0.0259(7) Uani 1 1 d . . . . . 
H29 H -0.0798 1.1085 0.3995 0.031 Uiso 1 1 calc R U . . . 
C30 C -0.00117(16) 0.85181(17) 0.37542(13) 0.0200(6) Uani 1 1 d . . . . . 
C31 C 0.01122(17) 0.76850(18) 0.33987(13) 0.0233(6) Uani 1 1 d . . . . . 
H31 H 0.0139 0.7719 0.2923 0.028 Uiso 1 1 calc R U . . . 
C32 C 0.01977(18) 0.68081(19) 0.37215(14) 0.0270(7) Uani 1 1 d . . . . . 
H32 H 0.0282 0.6248 0.3467 0.032 Uiso 1 1 calc R U . . . 
C33 C 0.01617(19) 0.67394(19) 0.44102(14) 0.0289(7) Uani 1 1 d . . . . . 
H33 H 0.0223 0.6136 0.4632 0.035 Uiso 1 1 calc R U . . . 
C34 C 0.00347(19) 0.75606(19) 0.47741(14) 0.0297(7) Uani 1 1 d . . . . . 
H34 H 0.0012 0.7522 0.5250 0.036 Uiso 1 1 calc R U . . . 
C35 C -0.00593(17) 0.84346(19) 0.44504(13) 0.0256(6) Uani 1 1 d . . . . . 
H35 H -0.0158 0.8990 0.4705 0.031 Uiso 1 1 calc R U . . . 
C36 C 0.04564(17) 1.02847(18) 0.36422(12) 0.0208(6) Uani 1 1 d . . . . . 
C37 C 0.04047(18) 1.11446(18) 0.32833(13) 0.0258(7) Uani 1 1 d . . . . . 
H37 H -0.0002 1.1205 0.2889 0.031 Uiso 1 1 calc R U . . . 
C38 C 0.09268(19) 1.19076(19) 0.34846(14) 0.0282(7) Uani 1 1 d . . . . . 
H38 H 0.0879 1.2488 0.3233 0.034 Uiso 1 1 calc R U . . . 
C39 C 0.15217(18) 1.18221(19) 0.40573(14) 0.0281(7) Uani 1 1 d . . . . . 
H39 H 0.1878 1.2348 0.4207 0.034 Uiso 1 1 calc R U . . . 
C40 C 0.15960(19) 1.0974(2) 0.44087(14) 0.0297(7) Uani 1 1 d . . . . . 
H40 H 0.2011 1.0912 0.4798 0.036 Uiso 1 1 calc R U . . . 
C41 C 0.10716(17) 1.02126(19) 0.42002(13) 0.0239(6) Uani 1 1 d . . . . . 
H41 H 0.1135 0.9628 0.4445 0.029 Uiso 1 1 calc R U . . . 
C42 C 0.2089(2) 0.6852(2) 0.27630(15) 0.0370(8) Uani 1 1 d . . . . . 
H42A H 0.1674 0.7361 0.2630 0.056 Uiso 1 1 calc R U . . . 
H42B H 0.1797 0.6305 0.2939 0.056 Uiso 1 1 calc R U . . . 
H42C H 0.2356 0.6652 0.2366 0.056 Uiso 1 1 calc R U . . . 
C43 C 0.2420(2) 0.7570(2) 0.42170(15) 0.0349(7) Uani 1 1 d . . . . . 
H43A H 0.2846 0.7845 0.4566 0.052 Uiso 1 1 calc R U . . . 
H43B H 0.2194 0.6977 0.4388 0.052 Uiso 1 1 calc R U . . . 
H43C H 0.1952 0.8028 0.4106 0.052 Uiso 1 1 calc R U . . . 
C44 C 0.3671(2) 0.6255(2) 0.36259(18) 0.0457(9) Uani 1 1 d . . . . . 
H44A H 0.3884 0.6050 0.3206 0.069 Uiso 1 1 calc R U . . . 
H44B H 0.3362 0.5726 0.3808 0.069 Uiso 1 1 calc R U . . . 
H44C H 0.4152 0.6444 0.3961 0.069 Uiso 1 1 calc R U . . . 
C45 C 0.4829(2) 0.8630(3) 0.42692(17) 0.0582(10) Uani 1 1 d . . . . . 
H45A H 0.4537 0.9161 0.4465 0.087 Uiso 1 1 calc R U . . . 
H45B H 0.5446 0.8742 0.4339 0.087 Uiso 1 1 calc R U . . . 
H45C H 0.4701 0.8030 0.4492 0.087 Uiso 1 1 calc R U . . . 
C46 C 0.5143(2) 0.7628(2) 0.29911(19) 0.0522(10) Uani 1 1 d . . . . . 
H46A H 0.5121 0.7029 0.3245 0.078 Uiso 1 1 calc R U . . . 
H46B H 0.5733 0.7860 0.3036 0.078 Uiso 1 1 calc R U . . . 
H46C H 0.4938 0.7514 0.2510 0.078 Uiso 1 1 calc R U . . . 
C47 C 0.4769(2) 0.9697(2) 0.29639(16) 0.0398(8) Uani 1 1 d . . . . . 
H47A H 0.4592 0.9692 0.2472 0.060 Uiso 1 1 calc R U . . . 
H47B H 0.5390 0.9772 0.3054 0.060 Uiso 1 1 calc R U . . . 
H47C H 0.4492 1.0231 0.3169 0.060 Uiso 1 1 calc R U . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Mg1 O1 1.896(2) . ? 
Mg1 N3 1.990(2) . ? 
Mg1 N2 2.122(2) . ? 
Mg1 N1 2.230(3) . ? 
Mg1 C9 2.817(3) . ? 
Si1 N3 1.714(2) . ? 
Si1 C42 1.866(3) . ? 
Si1 C43 1.868(3) . ? 
Si1 C44 1.889(3) . ? 
Si2 N3 1.695(2) . ? 
Si2 C45 1.867(3) . ? 
Si2 C47 1.869(3) . ? 
Si2 C46 1.873(3) . ? 
O1 C6 1.319(3) . ? 
O2 C9 1.351(3) . ? 
O2 C10 1.393(3) . ? 
N1 C8 1.477(3) . ? 
N1 C7 1.498(3) . ? 
N1 C17 1.515(5) . ? 
N1 C17' 1.548(12) . ? 
N2 C9 1.288(3) . ? 
N2 C11 1.415(3) . ? 
C1 C2 1.382(4) . ? 
C1 C6 1.425(4) . ? 
C1 C23 1.545(3) . ? 
C2 C3 1.396(3) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.378(4) . ? 
C3 C16 1.507(4) . ? 
C4 C5 1.382(4) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.408(3) . ? 
C5 C7 1.505(4) . ? 
C7 H7A 0.9900 . ? 
C7 H7B 0.9900 . ? 
C8 C9 1.477(4) . ? 
C8 H8A 0.9900 . ? 
C8 H8B 0.9900 . ? 
C10 C15 1.373(4) . ? 
C10 C11 1.374(4) . ? 
C11 C12 1.375(4) . ? 
C12 C13 1.381(4) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.396(4) . ? 
C13 H13 0.9500 . ? 
C14 C15 1.375(4) . ? 
C14 H14 0.9500 . ? 
C15 H15 0.9500 . ? 
C16 H16A 0.9800 . ? 
C16 H16B 0.9800 . ? 
C16 H16C 0.9800 . ? 
C17 C22 1.516(6) . ? 
C17 C18 1.525(7) . ? 
C17 H17 1.0000 . ? 
C18 C19 1.524(7) . ? 
C18 H18A 0.9900 . ? 
C18 H18B 0.9900 . ? 
C19 C20 1.504(6) . ? 
C19 H19A 0.9900 . ? 
C19 H19B 0.9900 . ? 
C20 C21 1.506(7) . ? 
C20 H20A 0.9900 . ? 
C20 H20B 0.9900 . ? 
C21 C22 1.534(6) . ? 
C21 H21A 0.9900 . ? 
C21 H21B 0.9900 . ? 
C22 H22A 0.9900 . ? 
C22 H22B 0.9900 . ? 
C17' C18' 1.502(17) . ? 
C17' C22' 1.528(14) . ? 
C17' H17' 1.0000 . ? 
C18' C19' 1.524(16) . ? 
C18' H18C 0.9900 . ? 
C18' H18D 0.9900 . ? 
C19' C20' 1.552(14) . ? 
C19' H19C 0.9900 . ? 
C19' H19D 0.9900 . ? 
C20' C21' 1.486(14) . ? 
C20' H20C 0.9900 . ? 
C20' H20D 0.9900 . ? 
C21' C22' 1.524(13) . ? 
C21' H21C 0.9900 . ? 
C21' H21D 0.9900 . ? 
C22' H22C 0.9900 . ? 
C22' H22D 0.9900 . ? 
C23 C30 1.541(3) . ? 
C23 C36 1.548(4) . ? 
C23 C24 1.552(4) . ? 
C24 C29 1.378(3) . ? 
C24 C25 1.396(4) . ? 
C25 C26 1.376(4) . ? 
C25 H25 0.9500 . ? 
C26 C27 1.384(4) . ? 
C26 H26 0.9500 . ? 
C27 C28 1.370(4) . ? 
C27 H27 0.9500 . ? 
C28 C29 1.389(4) . ? 
C28 H28 0.9500 . ? 
C29 H29 0.9500 . ? 
C30 C31 1.388(3) . ? 
C30 C35 1.397(3) . ? 
C31 C32 1.381(3) . ? 
C31 H31 0.9500 . ? 
C32 C33 1.377(4) . ? 
C32 H32 0.9500 . ? 
C33 C34 1.384(4) . ? 
C33 H33 0.9500 . ? 
C34 C35 1.379(4) . ? 
C34 H34 0.9500 . ? 
C35 H35 0.9500 . ? 
C36 C41 1.379(4) . ? 
C36 C37 1.394(3) . ? 
C37 C38 1.376(4) . ? 
C37 H37 0.9500 . ? 
C38 C39 1.383(4) . ? 
C38 H38 0.9500 . ? 
C39 C40 1.372(4) . ? 
C39 H39 0.9500 . ? 
C40 C41 1.379(4) . ? 
C40 H40 0.9500 . ? 
C41 H41 0.9500 . ? 
C42 H42A 0.9800 . ? 
C42 H42B 0.9800 . ? 
C42 H42C 0.9800 . ? 
C43 H43A 0.9800 . ? 
C43 H43B 0.9800 . ? 
C43 H43C 0.9800 . ? 
C44 H44A 0.9800 . ? 
C44 H44B 0.9800 . ? 
C44 H44C 0.9800 . ? 
C45 H45A 0.9800 . ? 
C45 H45B 0.9800 . ? 
C45 H45C 0.9800 . ? 
C46 H46A 0.9800 . ? 
C46 H46B 0.9800 . ? 
C46 H46C 0.9800 . ? 
C47 H47A 0.9800 . ? 
C47 H47B 0.9800 . ? 
C47 H47C 0.9800 . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O1 Mg1 N3 123.81(10) . . ? 
O1 Mg1 N2 107.51(9) . . ? 
N3 Mg1 N2 120.04(10) . . ? 
O1 Mg1 N1 88.47(9) . . ? 
N3 Mg1 N1 126.28(10) . . ? 
N2 Mg1 N1 79.57(9) . . ? 
O1 Mg1 C9 96.11(9) . . ? 
N3 Mg1 C9 139.18(10) . . ? 
N2 Mg1 C9 25.61(9) . . ? 
N1 Mg1 C9 55.51(8) . . ? 
N3 Si1 C42 110.72(13) . . ? 
N3 Si1 C43 109.81(13) . . ? 
C42 Si1 C43 108.66(14) . . ? 
N3 Si1 C44 115.16(13) . . ? 
C42 Si1 C44 104.04(14) . . ? 
C43 Si1 C44 108.16(14) . . ? 
N3 Si2 C45 112.80(15) . . ? 
N3 Si2 C47 112.85(13) . . ? 
C45 Si2 C47 105.71(16) . . ? 
N3 Si2 C46 114.26(14) . . ? 
C45 Si2 C46 106.30(17) . . ? 
C47 Si2 C46 104.12(15) . . ? 
C6 O1 Mg1 134.81(17) . . ? 
C9 O2 C10 103.9(2) . . ? 
C8 N1 C7 112.4(2) . . ? 
C8 N1 C17 112.5(3) . . ? 
C7 N1 C17 115.4(3) . . ? 
C8 N1 C17' 105.6(5) . . ? 
C7 N1 C17' 99.9(5) . . ? 
C8 N1 Mg1 103.51(16) . . ? 
C7 N1 Mg1 104.83(15) . . ? 
C17 N1 Mg1 107.0(2) . . ? 
C17' N1 Mg1 130.5(5) . . ? 
C9 N2 C11 104.7(2) . . ? 
C9 N2 Mg1 108.98(19) . . ? 
C11 N2 Mg1 145.95(19) . . ? 
Si2 N3 Si1 122.91(14) . . ? 
Si2 N3 Mg1 125.72(13) . . ? 
Si1 N3 Mg1 110.65(13) . . ? 
C2 C1 C6 118.9(2) . . ? 
C2 C1 C23 123.6(2) . . ? 
C6 C1 C23 117.5(2) . . ? 
C1 C2 C3 123.0(3) . . ? 
C1 C2 H2 118.5 . . ? 
C3 C2 H2 118.5 . . ? 
C4 C3 C2 117.3(2) . . ? 
C4 C3 C16 121.1(2) . . ? 
C2 C3 C16 121.5(3) . . ? 
C3 C4 C5 122.3(3) . . ? 
C3 C4 H4 118.9 . . ? 
C5 C4 H4 118.9 . . ? 
C4 C5 C6 120.4(3) . . ? 
C4 C5 C7 119.5(2) . . ? 
C6 C5 C7 120.1(2) . . ? 
O1 C6 C5 120.7(2) . . ? 
O1 C6 C1 121.1(2) . . ? 
C5 C6 C1 118.1(2) . . ? 
N1 C7 C5 114.2(2) . . ? 
N1 C7 H7A 108.7 . . ? 
C5 C7 H7A 108.7 . . ? 
N1 C7 H7B 108.7 . . ? 
C5 C7 H7B 108.7 . . ? 
H7A C7 H7B 107.6 . . ? 
C9 C8 N1 109.2(2) . . ? 
C9 C8 H8A 109.8 . . ? 
N1 C8 H8A 109.8 . . ? 
C9 C8 H8B 109.8 . . ? 
N1 C8 H8B 109.8 . . ? 
H8A C8 H8B 108.3 . . ? 
N2 C9 O2 115.7(3) . . ? 
N2 C9 C8 125.5(2) . . ? 
O2 C9 C8 118.8(2) . . ? 
N2 C9 Mg1 45.41(14) . . ? 
O2 C9 Mg1 160.8(2) . . ? 
C8 C9 Mg1 80.16(15) . . ? 
C15 C10 C11 124.7(3) . . ? 
C15 C10 O2 127.3(3) . . ? 
C11 C10 O2 108.0(2) . . ? 
C10 C11 C12 120.1(3) . . ? 
C10 C11 N2 107.7(3) . . ? 
C12 C11 N2 132.2(3) . . ? 
C11 C12 C13 116.9(3) . . ? 
C11 C12 H12 121.6 . . ? 
C13 C12 H12 121.6 . . ? 
C12 C13 C14 121.5(3) . . ? 
C12 C13 H13 119.2 . . ? 
C14 C13 H13 119.2 . . ? 
C15 C14 C13 122.0(3) . . ? 
C15 C14 H14 119.0 . . ? 
C13 C14 H14 119.0 . . ? 
C10 C15 C14 114.7(3) . . ? 
C10 C15 H15 122.6 . . ? 
C14 C15 H15 122.6 . . ? 
C3 C16 H16A 109.5 . . ? 
C3 C16 H16B 109.5 . . ? 
H16A C16 H16B 109.5 . . ? 
C3 C16 H16C 109.5 . . ? 
H16A C16 H16C 109.5 . . ? 
H16B C16 H16C 109.5 . . ? 
N1 C17 C22 114.0(4) . . ? 
N1 C17 C18 111.8(4) . . ? 
C22 C17 C18 109.2(4) . . ? 
N1 C17 H17 107.2 . . ? 
C22 C17 H17 107.2 . . ? 
C18 C17 H17 107.2 . . ? 
C17 C18 C19 110.8(4) . . ? 
C17 C18 H18A 109.5 . . ? 
C19 C18 H18A 109.5 . . ? 
C17 C18 H18B 109.5 . . ? 
C19 C18 H18B 109.5 . . ? 
H18A C18 H18B 108.1 . . ? 
C20 C19 C18 111.0(4) . . ? 
C20 C19 H19A 109.4 . . ? 
C18 C19 H19A 109.4 . . ? 
C20 C19 H19B 109.4 . . ? 
C18 C19 H19B 109.4 . . ? 
H19A C19 H19B 108.0 . . ? 
C19 C20 C21 111.4(4) . . ? 
C19 C20 H20A 109.4 . . ? 
C21 C20 H20A 109.4 . . ? 
C19 C20 H20B 109.4 . . ? 
C21 C20 H20B 109.4 . . ? 
H20A C20 H20B 108.0 . . ? 
C20 C21 C22 111.5(4) . . ? 
C20 C21 H21A 109.3 . . ? 
C22 C21 H21A 109.3 . . ? 
C20 C21 H21B 109.3 . . ? 
C22 C21 H21B 109.3 . . ? 
H21A C21 H21B 108.0 . . ? 
C17 C22 C21 109.6(4) . . ? 
C17 C22 H22A 109.8 . . ? 
C21 C22 H22A 109.8 . . ? 
C17 C22 H22B 109.8 . . ? 
C21 C22 H22B 109.8 . . ? 
H22A C22 H22B 108.2 . . ? 
C18' C17' C22' 112.3(10) . . ? 
C18' C17' N1 106.5(8) . . ? 
C22' C17' N1 108.4(8) . . ? 
C18' C17' H17' 109.9 . . ? 
C22' C17' H17' 109.9 . . ? 
N1 C17' H17' 109.9 . . ? 
C17' C18' C19' 112.2(10) . . ? 
C17' C18' H18C 109.2 . . ? 
C19' C18' H18C 109.2 . . ? 
C17' C18' H18D 109.2 . . ? 
C19' C18' H18D 109.2 . . ? 
H18C C18' H18D 107.9 . . ? 
C18' C19' C20' 111.0(9) . . ? 
C18' C19' H19C 109.4 . . ? 
C20' C19' H19C 109.4 . . ? 
C18' C19' H19D 109.4 . . ? 
C20' C19' H19D 109.4 . . ? 
H19C C19' H19D 108.0 . . ? 
C21' C20' C19' 113.3(9) . . ? 
C21' C20' H20C 108.9 . . ? 
C19' C20' H20C 108.9 . . ? 
C21' C20' H20D 108.9 . . ? 
C19' C20' H20D 108.9 . . ? 
H20C C20' H20D 107.7 . . ? 
C20' C21' C22' 111.0(8) . . ? 
C20' C21' H21C 109.4 . . ? 
C22' C21' H21C 109.4 . . ? 
C20' C21' H21D 109.4 . . ? 
C22' C21' H21D 109.4 . . ? 
H21C C21' H21D 108.0 . . ? 
C21' C22' C17' 109.5(8) . . ? 
C21' C22' H22C 109.8 . . ? 
C17' C22' H22C 109.8 . . ? 
C21' C22' H22D 109.8 . . ? 
C17' C22' H22D 109.8 . . ? 
H22C C22' H22D 108.2 . . ? 
C30 C23 C1 110.7(2) . . ? 
C30 C23 C36 114.3(2) . . ? 
C1 C23 C36 106.2(2) . . ? 
C30 C23 C24 104.7(2) . . ? 
C1 C23 C24 112.4(2) . . ? 
C36 C23 C24 108.7(2) . . ? 
C29 C24 C25 116.7(3) . . ? 
C29 C24 C23 124.2(2) . . ? 
C25 C24 C23 118.9(2) . . ? 
C26 C25 C24 121.9(3) . . ? 
C26 C25 H25 119.1 . . ? 
C24 C25 H25 119.1 . . ? 
C25 C26 C27 120.4(3) . . ? 
C25 C26 H26 119.8 . . ? 
C27 C26 H26 119.8 . . ? 
C28 C27 C26 118.5(3) . . ? 
C28 C27 H27 120.7 . . ? 
C26 C27 H27 120.7 . . ? 
C27 C28 C29 120.8(3) . . ? 
C27 C28 H28 119.6 . . ? 
C29 C28 H28 119.6 . . ? 
C24 C29 C28 121.6(3) . . ? 
C24 C29 H29 119.2 . . ? 
C28 C29 H29 119.2 . . ? 
C31 C30 C35 117.4(2) . . ? 
C31 C30 C23 122.4(2) . . ? 
C35 C30 C23 119.8(2) . . ? 
C32 C31 C30 121.4(2) . . ? 
C32 C31 H31 119.3 . . ? 
C30 C31 H31 119.3 . . ? 
C33 C32 C31 120.5(2) . . ? 
C33 C32 H32 119.8 . . ? 
C31 C32 H32 119.8 . . ? 
C32 C33 C34 119.1(2) . . ? 
C32 C33 H33 120.5 . . ? 
C34 C33 H33 120.5 . . ? 
C35 C34 C33 120.4(3) . . ? 
C35 C34 H34 119.8 . . ? 
C33 C34 H34 119.8 . . ? 
C34 C35 C30 121.2(2) . . ? 
C34 C35 H35 119.4 . . ? 
C30 C35 H35 119.4 . . ? 
C41 C36 C37 117.5(2) . . ? 
C41 C36 C23 124.7(2) . . ? 
C37 C36 C23 117.8(2) . . ? 
C38 C37 C36 121.8(3) . . ? 
C38 C37 H37 119.1 . . ? 
C36 C37 H37 119.1 . . ? 
C37 C38 C39 119.3(3) . . ? 
C37 C38 H38 120.3 . . ? 
C39 C38 H38 120.3 . . ? 
C40 C39 C38 119.8(3) . . ? 
C40 C39 H39 120.1 . . ? 
C38 C39 H39 120.1 . . ? 
C39 C40 C41 120.4(3) . . ? 
C39 C40 H40 119.8 . . ? 
C41 C40 H40 119.8 . . ? 
C36 C41 C40 121.2(3) . . ? 
C36 C41 H41 119.4 . . ? 
C40 C41 H41 119.4 . . ? 
Si1 C42 H42A 109.5 . . ? 
Si1 C42 H42B 109.5 . . ? 
H42A C42 H42B 109.5 . . ? 
Si1 C42 H42C 109.5 . . ? 
H42A C42 H42C 109.5 . . ? 
H42B C42 H42C 109.5 . . ? 
Si1 C43 H43A 109.5 . . ? 
Si1 C43 H43B 109.5 . . ? 
H43A C43 H43B 109.5 . . ? 
Si1 C43 H43C 109.5 . . ? 
H43A C43 H43C 109.5 . . ? 
H43B C43 H43C 109.5 . . ? 
Si1 C44 H44A 109.5 . . ? 
Si1 C44 H44B 109.5 . . ? 
H44A C44 H44B 109.5 . . ? 
Si1 C44 H44C 109.5 . . ? 
H44A C44 H44C 109.5 . . ? 
H44B C44 H44C 109.5 . . ? 
Si2 C45 H45A 109.5 . . ? 
Si2 C45 H45B 109.5 . . ? 
H45A C45 H45B 109.5 . . ? 
Si2 C45 H45C 109.5 . . ? 
H45A C45 H45C 109.5 . . ? 
H45B C45 H45C 109.5 . . ? 
Si2 C46 H46A 109.5 . . ? 
Si2 C46 H46B 109.5 . . ? 
H46A C46 H46B 109.5 . . ? 
Si2 C46 H46C 109.5 . . ? 
H46A C46 H46C 109.5 . . ? 
H46B C46 H46C 109.5 . . ? 
Si2 C47 H47A 109.5 . . ? 
Si2 C47 H47B 109.5 . . ? 
H47A C47 H47B 109.5 . . ? 
Si2 C47 H47C 109.5 . . ? 
H47A C47 H47C 109.5 . . ? 
H47B C47 H47C 109.5 . . ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
N3 Mg1 O1 C6 -135.6(2) . . . . ? 
N2 Mg1 O1 C6 76.9(2) . . . . ? 
N1 Mg1 O1 C6 -1.6(2) . . . . ? 
C9 Mg1 O1 C6 53.5(2) . . . . ? 
C45 Si2 N3 Si1 -61.6(2) . . . . ? 
C47 Si2 N3 Si1 178.67(17) . . . . ? 
C46 Si2 N3 Si1 60.0(2) . . . . ? 
C45 Si2 N3 Mg1 107.8(2) . . . . ? 
C47 Si2 N3 Mg1 -12.0(2) . . . . ? 
C46 Si2 N3 Mg1 -130.66(18) . . . . ? 
C42 Si1 N3 Si2 -140.16(17) . . . . ? 
C43 Si1 N3 Si2 99.85(18) . . . . ? 
C44 Si1 N3 Si2 -22.5(2) . . . . ? 
C42 Si1 N3 Mg1 49.04(17) . . . . ? 
C43 Si1 N3 Mg1 -70.94(16) . . . . ? 
C44 Si1 N3 Mg1 166.70(14) . . . . ? 
C6 C1 C2 C3 0.5(4) . . . . ? 
C23 C1 C2 C3 177.9(2) . . . . ? 
C1 C2 C3 C4 -0.7(4) . . . . ? 
C1 C2 C3 C16 -177.5(2) . . . . ? 
C2 C3 C4 C5 0.3(4) . . . . ? 
C16 C3 C4 C5 177.1(2) . . . . ? 
C3 C4 C5 C6 0.3(4) . . . . ? 
C3 C4 C5 C7 -179.5(2) . . . . ? 
Mg1 O1 C6 C5 23.5(4) . . . . ? 
Mg1 O1 C6 C1 -155.61(19) . . . . ? 
C4 C5 C6 O1 -179.7(2) . . . . ? 
C7 C5 C6 O1 0.1(4) . . . . ? 
C4 C5 C6 C1 -0.6(4) . . . . ? 
C7 C5 C6 C1 179.3(2) . . . . ? 
C2 C1 C6 O1 179.3(2) . . . . ? 
C23 C1 C6 O1 1.7(3) . . . . ? 
C2 C1 C6 C5 0.2(4) . . . . ? 
C23 C1 C6 C5 -177.4(2) . . . . ? 
C8 N1 C7 C5 -42.2(3) . . . . ? 
C17 N1 C7 C5 -173.0(3) . . . . ? 
C17' N1 C7 C5 -153.7(5) . . . . ? 
Mg1 N1 C7 C5 69.6(2) . . . . ? 
C4 C5 C7 N1 126.7(3) . . . . ? 
C6 C5 C7 N1 -53.1(3) . . . . ? 
C7 N1 C8 C9 148.8(2) . . . . ? 
C17 N1 C8 C9 -78.9(3) . . . . ? 
C17' N1 C8 C9 -103.3(5) . . . . ? 
Mg1 N1 C8 C9 36.3(3) . . . . ? 
C11 N2 C9 O2 0.6(3) . . . . ? 
Mg1 N2 C9 O2 175.84(19) . . . . ? 
C11 N2 C9 C8 -177.4(3) . . . . ? 
Mg1 N2 C9 C8 -2.2(4) . . . . ? 
C11 N2 C9 Mg1 -175.2(3) . . . . ? 
C10 O2 C9 N2 -1.0(3) . . . . ? 
C10 O2 C9 C8 177.2(3) . . . . ? 
C10 O2 C9 Mg1 8.0(7) . . . . ? 
N1 C8 C9 N2 -25.9(4) . . . . ? 
N1 C8 C9 O2 156.1(2) . . . . ? 
N1 C8 C9 Mg1 -27.52(19) . . . . ? 
C9 O2 C10 C15 -178.3(3) . . . . ? 
C9 O2 C10 C11 0.9(3) . . . . ? 
C15 C10 C11 C12 -0.4(5) . . . . ? 
O2 C10 C11 C12 -179.6(3) . . . . ? 
C15 C10 C11 N2 178.6(3) . . . . ? 
O2 C10 C11 N2 -0.6(3) . . . . ? 
C9 N2 C11 C10 0.0(3) . . . . ? 
Mg1 N2 C11 C10 -171.9(3) . . . . ? 
C9 N2 C11 C12 178.8(3) . . . . ? 
Mg1 N2 C11 C12 7.0(6) . . . . ? 
C10 C11 C12 C13 0.8(4) . . . . ? 
N2 C11 C12 C13 -177.9(3) . . . . ? 
C11 C12 C13 C14 -1.1(5) . . . . ? 
C12 C13 C14 C15 0.9(5) . . . . ? 
C11 C10 C15 C14 0.1(4) . . . . ? 
O2 C10 C15 C14 179.2(3) . . . . ? 
C13 C14 C15 C10 -0.4(4) . . . . ? 
C8 N1 C17 C22 -60.7(5) . . . . ? 
C7 N1 C17 C22 70.1(4) . . . . ? 
C17' N1 C17 C22 16.9(12) . . . . ? 
Mg1 N1 C17 C22 -173.7(3) . . . . ? 
C8 N1 C17 C18 174.8(3) . . . . ? 
C7 N1 C17 C18 -54.4(4) . . . . ? 
C17' N1 C17 C18 -107.6(15) . . . . ? 
Mg1 N1 C17 C18 61.8(4) . . . . ? 
N1 C17 C18 C19 -173.7(4) . . . . ? 
C22 C17 C18 C19 59.2(5) . . . . ? 
C17 C18 C19 C20 -56.8(5) . . . . ? 
C18 C19 C20 C21 54.5(6) . . . . ? 
C19 C20 C21 C22 -55.3(6) . . . . ? 
N1 C17 C22 C21 175.2(4) . . . . ? 
C18 C17 C22 C21 -59.0(5) . . . . ? 
C20 C21 C22 C17 57.7(5) . . . . ? 
C8 N1 C17' C18' 169.8(7) . . . . ? 
C7 N1 C17' C18' -73.5(8) . . . . ? 
C17 N1 C17' C18' 59.3(13) . . . . ? 
Mg1 N1 C17' C18' 45.9(10) . . . . ? 
C8 N1 C17' C22' 48.8(9) . . . . ? 
C7 N1 C17' C22' 165.5(7) . . . . ? 
C17 N1 C17' C22' -61.7(12) . . . . ? 
Mg1 N1 C17' C22' -75.1(10) . . . . ? 
C22' C17' C18' C19' -54.7(13) . . . . ? 
N1 C17' C18' C19' -173.3(8) . . . . ? 
C17' C18' C19' C20' 49.8(13) . . . . ? 
C18' C19' C20' C21' -50.9(12) . . . . ? 
C19' C20' C21' C22' 55.3(12) . . . . ? 
C20' C21' C22' C17' -57.6(11) . . . . ? 
C18' C17' C22' C21' 57.7(12) . . . . ? 
N1 C17' C22' C21' 175.1(8) . . . . ? 
C2 C1 C23 C30 113.5(3) . . . . ? 
C6 C1 C23 C30 -68.9(3) . . . . ? 
C2 C1 C23 C36 -121.9(3) . . . . ? 
C6 C1 C23 C36 55.7(3) . . . . ? 
C2 C1 C23 C24 -3.2(3) . . . . ? 
C6 C1 C23 C24 174.3(2) . . . . ? 
C30 C23 C24 C29 122.8(3) . . . . ? 
C1 C23 C24 C29 -116.9(3) . . . . ? 
C36 C23 C24 C29 0.2(3) . . . . ? 
C30 C23 C24 C25 -52.2(3) . . . . ? 
C1 C23 C24 C25 68.1(3) . . . . ? 
C36 C23 C24 C25 -174.7(2) . . . . ? 
C29 C24 C25 C26 1.9(4) . . . . ? 
C23 C24 C25 C26 177.2(2) . . . . ? 
C24 C25 C26 C27 -1.3(4) . . . . ? 
C25 C26 C27 C28 -0.3(4) . . . . ? 
C26 C27 C28 C29 1.4(4) . . . . ? 
C25 C24 C29 C28 -0.9(4) . . . . ? 
C23 C24 C29 C28 -175.9(2) . . . . ? 
C27 C28 C29 C24 -0.8(4) . . . . ? 
C1 C23 C30 C31 -2.3(3) . . . . ? 
C36 C23 C30 C31 -122.1(3) . . . . ? 
C24 C23 C30 C31 119.1(3) . . . . ? 
C1 C23 C30 C35 -175.3(2) . . . . ? 
C36 C23 C30 C35 64.9(3) . . . . ? 
C24 C23 C30 C35 -53.9(3) . . . . ? 
C35 C30 C31 C32 -0.9(4) . . . . ? 
C23 C30 C31 C32 -174.1(2) . . . . ? 
C30 C31 C32 C33 0.0(4) . . . . ? 
C31 C32 C33 C34 0.3(4) . . . . ? 
C32 C33 C34 C35 0.4(4) . . . . ? 
C33 C34 C35 C30 -1.3(4) . . . . ? 
C31 C30 C35 C34 1.6(4) . . . . ? 
C23 C30 C35 C34 174.9(3) . . . . ? 
C30 C23 C36 C41 -10.1(4) . . . . ? 
C1 C23 C36 C41 -132.5(3) . . . . ? 
C24 C23 C36 C41 106.5(3) . . . . ? 
C30 C23 C36 C37 171.6(2) . . . . ? 
C1 C23 C36 C37 49.2(3) . . . . ? 
C24 C23 C36 C37 -71.9(3) . . . . ? 
C41 C36 C37 C38 -1.9(4) . . . . ? 
C23 C36 C37 C38 176.6(2) . . . . ? 
C36 C37 C38 C39 0.2(4) . . . . ? 
C37 C38 C39 C40 1.3(4) . . . . ? 
C38 C39 C40 C41 -1.0(4) . . . . ? 
C37 C36 C41 C40 2.2(4) . . . . ? 
C23 C36 C41 C40 -176.2(2) . . . . ? 
C39 C40 C41 C36 -0.8(4) . . . . ? 
  
_refine_diff_density_max    0.324 
_refine_diff_density_min   -0.291 
_refine_diff_density_rms    0.054 
  
_shelxl_version_number 2013-4 
  
  
_olex2_submission_special_instructions 'No special instructions were received'    

#===========================================================================end  
 
data_mo_dm15804_0m 

#TrackingRef '- complex 3.cif'  
  
_audit_creation_method            SHELXL-2013 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C51 H57 Mg N3 O2 Si2' 
_chemical_formula_weight          824.48 
  
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       orthorhombic 
_space_group_IT_number            19 
_space_group_name_H-M_alt         'P 21 21 21' 
_space_group_name_Hall            'P 2ac 2ab' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
  
_cell_length_a                    11.371(4) 
_cell_length_b                    19.871(7) 
_cell_length_c                    20.675(7) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      4671(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     2336 
_cell_measurement_theta_min       4.442 
_cell_measurement_theta_max       36.491 
  
_exptl_crystal_description        prismatic 
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.172 
_exptl_crystal_F_000              1760 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.220 
_exptl_crystal_size_mid           0.170 
_exptl_crystal_size_min           0.130 
_exptl_absorpt_coefficient_mu     0.131 
_shelx_estimated_absorpt_T_min    0.972 
_shelx_estimated_absorpt_T_max    0.983 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6298 
_exptl_absorpt_correction_T_max   0.7456 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       296(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             32852 
_diffrn_reflns_av_unetI/netI      0.1035 
_diffrn_reflns_av_R_equivalents   0.1041 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -24 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          1.421 
_diffrn_reflns_theta_max          25.499 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   1.000 
_diffrn_measured_fraction_theta_full  1.000 
_diffrn_reflns_Laue_measured_fraction_max    1.000 
_diffrn_reflns_Laue_measured_fraction_full   1.000 
_diffrn_reflns_point_group_measured_fraction_max   1.000 
_diffrn_reflns_point_group_measured_fraction_full  1.000 
_reflns_number_total              8688 
_reflns_number_gt                 4547 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.799 
_reflns_Friedel_fraction_max      1.000 
_reflns_Friedel_fraction_full     1.000 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 ? 
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0465P)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      SHELXL 
_refine_ls_extinction_coef        0.0023(4) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1466 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
; 
_refine_ls_abs_structure_Flack    0.00(11) 
_chemical_absolute_configuration  ad 
_refine_ls_number_reflns          8688 
_refine_ls_number_parameters      550 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.1367 
_refine_ls_R_factor_gt            0.0538 
_refine_ls_wR_factor_ref          0.1251 
_refine_ls_wR_factor_gt           0.0969 
_refine_ls_goodness_of_fit_ref    0.985 
_refine_ls_restrained_S_all       0.986 
_refine_ls_shift/su_max           0.032 
_refine_ls_shift/su_mean          0.001 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Mg1 Mg 0.59572(14) 0.76711(8) 0.71960(9) 0.0475(5) Uani 1 1 d . . . . . 
Si1 Si 0.76797(15) 0.87782(8) 0.78111(10) 0.0681(5) Uani 1 1 d . . . . . 
Si2 Si 0.8315(2) 0.73321(12) 0.78779(11) 0.1031(9) Uani 1 1 d . . . . . 
N1 N 0.4282(3) 0.77123(19) 0.7747(2) 0.0445(11) Uani 1 1 d . . . . . 
N2 N 0.4908(4) 0.82474(19) 0.6565(2) 0.0470(12) Uani 1 1 d . . . . . 
N3 N 0.7380(4) 0.7962(2) 0.7664(2) 0.0582(13) Uani 1 1 d . . . . . 
O1 O 0.5731(3) 0.67753(16) 0.69010(16) 0.0454(9) Uani 1 1 d . . . . . 
O2 O 0.3115(3) 0.8690(2) 0.64133(19) 0.0622(11) Uani 1 1 d . . . . . 
C1 C 0.4705(5) 0.6543(2) 0.6720(3) 0.0400(13) Uani 1 1 d . . . . . 
C2 C 0.4587(4) 0.6103(2) 0.6189(2) 0.0382(13) Uani 1 1 d . . . . . 
C3 C 0.3470(5) 0.5922(2) 0.5992(3) 0.0435(14) Uani 1 1 d . . . . . 
H3 H 0.3394 0.5658 0.5623 0.052 Uiso 1 1 calc R U . . . 
C4 C 0.2467(5) 0.6112(3) 0.6313(3) 0.0468(14) Uani 1 1 d . . . . . 
C5 C 0.2593(5) 0.6488(2) 0.6869(3) 0.0491(15) Uani 1 1 d . . . . . 
H5 H 0.1930 0.6602 0.7109 0.059 Uiso 1 1 calc R U . . . 
C6 C 0.3692(5) 0.6701(2) 0.7075(2) 0.0412(13) Uani 1 1 d . . . . . 
C7 C 0.3835(5) 0.7001(2) 0.7731(3) 0.0494(14) Uani 1 1 d . . . . . 
H7A H 0.4373 0.6721 0.7976 0.059 Uiso 1 1 calc R U . . . 
H7B H 0.3080 0.6988 0.7949 0.059 Uiso 1 1 calc R U . . . 
C8 C 0.1267(5) 0.5902(3) 0.6080(3) 0.0639(18) Uani 1 1 d . . . . . 
H8A H 0.0811 0.5742 0.6439 0.096 Uiso 1 1 calc R U . . . 
H8B H 0.1346 0.5549 0.5765 0.096 Uiso 1 1 calc R U . . . 
H8C H 0.0878 0.6280 0.5887 0.096 Uiso 1 1 calc R U . . . 
C9 C 0.3461(5) 0.8172(3) 0.7430(3) 0.0541(15) Uani 1 1 d . . . . . 
H9A H 0.3373 0.8576 0.7690 0.065 Uiso 1 1 calc R U . . . 
H9B H 0.2696 0.7959 0.7394 0.065 Uiso 1 1 calc R U . . . 
C10 C 0.3888(5) 0.8357(3) 0.6779(3) 0.0478(14) Uani 1 1 d . . . . . 
C11 C 0.3726(5) 0.8855(3) 0.5810(3) 0.0626(16) Uani 1 1 d . . . . . 
H11 H 0.3320 0.8665 0.5434 0.075 Uiso 1 1 calc R U . . . 
C12 C 0.4943(5) 0.8536(3) 0.5905(3) 0.0527(15) Uani 1 1 d . . . . . 
H12 H 0.5094 0.8187 0.5580 0.063 Uiso 1 1 calc R U . . . 
C13 C 0.3887(6) 0.9614(3) 0.5744(3) 0.074(2) Uani 1 1 d . . . . . 
H13A H 0.3553 0.9776 0.5341 0.089 Uiso 1 1 calc R U . . . 
H13B H 0.3519 0.9849 0.6102 0.089 Uiso 1 1 calc R U . . . 
C14 C 0.5191(6) 0.9709(3) 0.5753(3) 0.0645(17) Uani 1 1 d . . . . . 
C15 C 0.5782(6) 0.9113(3) 0.5833(3) 0.0531(15) Uani 1 1 d . . . . . 
C16 C 0.6994(6) 0.9102(3) 0.5834(3) 0.0689(19) Uani 1 1 d . . . . . 
H16 H 0.7394 0.8697 0.5882 0.083 Uiso 1 1 calc R U . . . 
C17 C 0.7604(7) 0.9690(4) 0.5765(3) 0.089(2) Uani 1 1 d . . . . . 
H17 H 0.8422 0.9692 0.5771 0.106 Uiso 1 1 calc R U . . . 
C18 C 0.6988(9) 1.0281(4) 0.5686(4) 0.107(3) Uani 1 1 d . . . . . 
H18 H 0.7401 1.0681 0.5637 0.129 Uiso 1 1 calc R U . . . 
C19 C 0.5790(8) 1.0296(3) 0.5677(4) 0.094(2) Uani 1 1 d . . . . . 
H19 H 0.5389 1.0700 0.5620 0.113 Uiso 1 1 calc R U . . . 
C20 C 0.4543(5) 0.7917(3) 0.8427(3) 0.0580(16) Uani 1 1 d . . . . . 
H20A H 0.4840 0.8374 0.8419 0.070 Uiso 1 1 calc R U . . . 
H20B H 0.5171 0.7632 0.8587 0.070 Uiso 1 1 calc R U . . . 
C21 C 0.3546(5) 0.7888(3) 0.8905(3) 0.0551(16) Uani 1 1 d . . . . . 
C22 C 0.3371(7) 0.7323(3) 0.9270(3) 0.083(2) Uani 1 1 d . . . . . 
H22 H 0.3870 0.6956 0.9218 0.100 Uiso 1 1 calc R U . . . 
C23 C 0.2478(10) 0.7291(5) 0.9707(4) 0.117(3) Uani 1 1 d . . . . . 
H23 H 0.2373 0.6902 0.9950 0.140 Uiso 1 1 calc R U . . . 
C24 C 0.1739(9) 0.7821(6) 0.9794(4) 0.120(4) Uani 1 1 d . . . . . 
H24 H 0.1125 0.7796 1.0090 0.144 Uiso 1 1 calc R U . . . 
C25 C 0.1912(7) 0.8387(5) 0.9440(4) 0.107(3) Uani 1 1 d . . . . . 
H25 H 0.1414 0.8754 0.9495 0.128 Uiso 1 1 calc R U . . . 
C26 C 0.2819(6) 0.8420(4) 0.9002(3) 0.075(2) Uani 1 1 d . . . . . 
H26 H 0.2937 0.8814 0.8768 0.090 Uiso 1 1 calc R U . . . 
C27 C 0.5710(4) 0.5860(2) 0.5849(3) 0.0401(13) Uani 1 1 d . . . . . 
C28 C 0.6245(5) 0.6479(2) 0.5515(3) 0.0446(14) Uani 1 1 d . . . . . 
C29 C 0.7273(5) 0.6781(3) 0.5710(3) 0.0562(16) Uani 1 1 d . . . . . 
H29 H 0.7670 0.6616 0.6070 0.067 Uiso 1 1 calc R U . . . 
C30 C 0.7723(6) 0.7326(3) 0.5379(3) 0.0664(17) Uani 1 1 d . . . . . 
H30 H 0.8418 0.7524 0.5520 0.080 Uiso 1 1 calc R U . . . 
C31 C 0.7170(7) 0.7576(3) 0.4854(4) 0.075(2) Uani 1 1 d . . . . . 
H31 H 0.7495 0.7934 0.4627 0.090 Uiso 1 1 calc R U . . . 
C32 C 0.6139(6) 0.7302(3) 0.4663(3) 0.0716(19) Uani 1 1 d . . . . . 
H32 H 0.5748 0.7475 0.4305 0.086 Uiso 1 1 calc R U . . . 
C33 C 0.5666(5) 0.6765(3) 0.4996(3) 0.0612(16) Uani 1 1 d . . . . . 
H33 H 0.4942 0.6593 0.4868 0.073 Uiso 1 1 calc R U . . . 
C34 C 0.5476(5) 0.5286(3) 0.5362(3) 0.0483(14) Uani 1 1 d . . . . . 
C35 C 0.5886(5) 0.5284(3) 0.4741(3) 0.0635(17) Uani 1 1 d . . . . . 
H35 H 0.6261 0.5665 0.4581 0.076 Uiso 1 1 calc R U . . . 
C36 C 0.5756(6) 0.4729(4) 0.4346(4) 0.090(2) Uani 1 1 d . . . . . 
H36 H 0.6044 0.4741 0.3925 0.108 Uiso 1 1 calc R U . . . 
C37 C 0.5209(7) 0.4164(4) 0.4566(5) 0.092(3) Uani 1 1 d . . . . . 
H37 H 0.5120 0.3790 0.4300 0.110 Uiso 1 1 calc R U . . . 
C38 C 0.4797(6) 0.4158(3) 0.5184(4) 0.077(2) Uani 1 1 d . . . . . 
H38 H 0.4425 0.3775 0.5342 0.093 Uiso 1 1 calc R U . . . 
C39 C 0.4922(5) 0.4703(3) 0.5572(3) 0.0575(16) Uani 1 1 d . . . . . 
H39 H 0.4628 0.4686 0.5992 0.069 Uiso 1 1 calc R U . . . 
C40 C 0.6561(5) 0.5523(2) 0.6336(3) 0.0430(14) Uani 1 1 d . . . . . 
C41 C 0.7679(5) 0.5343(3) 0.6150(3) 0.0598(17) Uani 1 1 d . . . . . 
H41 H 0.7938 0.5453 0.5736 0.072 Uiso 1 1 calc R U . . . 
C42 C 0.8427(6) 0.5002(3) 0.6565(4) 0.076(2) Uani 1 1 d . . . . . 
H42 H 0.9184 0.4891 0.6432 0.091 Uiso 1 1 calc R U . . . 
C43 C 0.8052(7) 0.4831(3) 0.7168(4) 0.081(2) Uani 1 1 d . . . . . 
H43 H 0.8554 0.4610 0.7452 0.097 Uiso 1 1 calc R U . . . 
C44 C 0.6938(6) 0.4985(3) 0.7351(3) 0.0688(19) Uani 1 1 d . . . . . 
H44 H 0.6670 0.4855 0.7757 0.083 Uiso 1 1 calc R U . . . 
C45 C 0.6204(5) 0.5329(2) 0.6944(3) 0.0530(15) Uani 1 1 d . . . . . 
H45 H 0.5447 0.5434 0.7081 0.064 Uiso 1 1 calc R U . . . 
C46 C 0.6448(5) 0.9341(3) 0.7574(3) 0.0731(19) Uani 1 1 d . . . . . 
H46A H 0.6380 0.9350 0.7111 0.110 Uiso 1 1 calc R U . . . 
H46B H 0.6599 0.9788 0.7730 0.110 Uiso 1 1 calc R U . . . 
H46C H 0.5728 0.9177 0.7759 0.110 Uiso 1 1 calc R U . . . 
C47 C 0.9012(6) 0.9090(4) 0.7371(5) 0.141(4) Uani 1 1 d . . . . . 
H47A H 0.9706 0.8968 0.7608 0.211 Uiso 1 1 calc R U . . . 
H47B H 0.8973 0.9571 0.7332 0.211 Uiso 1 1 calc R U . . . 
H47C H 0.9041 0.8892 0.6948 0.211 Uiso 1 1 calc R U . . . 
C48 C 0.7901(8) 0.8968(3) 0.8689(3) 0.113(3) Uani 1 1 d . . . . . 
H48A H 0.7385 0.8691 0.8943 0.170 Uiso 1 1 calc R U . . . 
H48B H 0.7728 0.9433 0.8769 0.170 Uiso 1 1 calc R U . . . 
H48C H 0.8702 0.8876 0.8806 0.170 Uiso 1 1 calc R U . . . 
C49 C 0.9497(7) 0.7559(4) 0.8459(4) 0.136(4) Uani 1 1 d . . . . . 
H49A H 0.9929 0.7938 0.8296 0.204 Uiso 1 1 calc R U . . . 
H49B H 1.0020 0.7183 0.8512 0.204 Uiso 1 1 calc R U . . . 
H49C H 0.9154 0.7672 0.8869 0.204 Uiso 1 1 calc R U . . . 
C50 C 0.8860(13) 0.6793(7) 0.7271(8) 0.125(6) Uani 0.6 1 d . U P A 1 
H50A H 0.8274 0.6464 0.7165 0.188 Uiso 0.6 1 calc R U P A 1 
H50B H 0.9555 0.6570 0.7425 0.188 Uiso 0.6 1 calc R U P A 1 
H50C H 0.9049 0.7052 0.6893 0.188 Uiso 0.6 1 calc R U P A 1 
C50' C 0.941(2) 0.7327(11) 0.7059(12) 0.134(7) Uani 0.4 1 d . U P A 2 
H50D H 0.8942 0.7272 0.6677 0.201 Uiso 0.4 1 calc R U P A 2 
H50E H 0.9961 0.6961 0.7091 0.201 Uiso 0.4 1 calc R U P A 2 
H50F H 0.9833 0.7745 0.7035 0.201 Uiso 0.4 1 calc R U P A 2 
C51 C 0.7446(11) 0.6620(4) 0.8274(7) 0.226(8) Uani 1 1 d . . . . . 
H51A H 0.6919 0.6803 0.8591 0.338 Uiso 1 1 calc R U . . . 
H51B H 0.7980 0.6313 0.8480 0.338 Uiso 1 1 calc R U . . . 
H51C H 0.7002 0.6384 0.7950 0.338 Uiso 1 1 calc R U . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Mg1 O1 1.899(4) . ? 
Mg1 N3 1.972(4) . ? 
Mg1 N2 2.107(5) . ? 
Mg1 N1 2.221(4) . ? 
Mg1 C1 2.832(5) . ? 
Mg1 C10 2.853(6) . ? 
Mg1 Si2 3.103(3) . ? 
Mg1 Si1 3.208(2) . ? 
Si1 N3 1.685(4) . ? 
Si1 C46 1.859(6) . ? 
Si1 C48 1.871(7) . ? 
Si1 C47 1.873(7) . ? 
Si2 N3 1.701(5) . ? 
Si2 C50 1.762(14) . ? 
Si2 C49 1.858(7) . ? 
Si2 C51 1.911(10) . ? 
Si2 C50' 2.10(3) . ? 
N1 C9 1.462(6) . ? 
N1 C20 1.492(6) . ? 
N1 C7 1.502(6) . ? 
N2 C10 1.260(6) . ? 
N2 C12 1.481(6) . ? 
O1 C1 1.310(6) . ? 
O2 C10 1.334(6) . ? 
O2 C11 1.465(7) . ? 
C1 C6 1.401(7) . ? 
C1 C2 1.410(6) . ? 
C2 C3 1.381(7) . ? 
C2 C27 1.535(7) . ? 
C3 C4 1.372(7) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.379(7) . ? 
C4 C8 1.506(7) . ? 
C5 C6 1.386(7) . ? 
C5 H5 0.9300 . ? 
C6 C7 1.492(7) . ? 
C7 H7A 0.9700 . ? 
C7 H7B 0.9700 . ? 
C8 H8A 0.9600 . ? 
C8 H8B 0.9600 . ? 
C8 H8C 0.9600 . ? 
C9 C10 1.477(7) . ? 
C9 H9A 0.9700 . ? 
C9 H9B 0.9700 . ? 
C11 C13 1.525(8) . ? 
C11 C12 1.535(8) . ? 
C11 H11 0.9800 . ? 
C12 C15 1.499(7) . ? 
C12 H12 0.9800 . ? 
C13 C14 1.495(9) . ? 
C13 H13A 0.9700 . ? 
C13 H13B 0.9700 . ? 
C14 C19 1.360(9) . ? 
C14 C15 1.371(8) . ? 
C15 C16 1.377(8) . ? 
C16 C17 1.367(8) . ? 
C16 H16 0.9300 . ? 
C17 C18 1.376(9) . ? 
C17 H17 0.9300 . ? 
C18 C19 1.363(10) . ? 
C18 H18 0.9300 . ? 
C19 H19 0.9300 . ? 
C20 C21 1.506(7) . ? 
C20 H20A 0.9700 . ? 
C20 H20B 0.9700 . ? 
C21 C26 1.357(8) . ? 
C21 C22 1.366(8) . ? 
C22 C23 1.362(10) . ? 
C22 H22 0.9300 . ? 
C23 C24 1.359(11) . ? 
C23 H23 0.9300 . ? 
C24 C25 1.355(11) . ? 
C24 H24 0.9300 . ? 
C25 C26 1.375(9) . ? 
C25 H25 0.9300 . ? 
C26 H26 0.9300 . ? 
C27 C28 1.535(7) . ? 
C27 C34 1.545(7) . ? 
C27 C40 1.549(7) . ? 
C28 C29 1.374(7) . ? 
C28 C33 1.382(7) . ? 
C29 C30 1.380(7) . ? 
C29 H29 0.9300 . ? 
C30 C31 1.349(8) . ? 
C30 H30 0.9300 . ? 
C31 C32 1.352(8) . ? 
C31 H31 0.9300 . ? 
C32 C33 1.378(7) . ? 
C32 H32 0.9300 . ? 
C33 H33 0.9300 . ? 
C34 C35 1.365(7) . ? 
C34 C39 1.388(7) . ? 
C35 C36 1.382(8) . ? 
C35 H35 0.9300 . ? 
C36 C37 1.361(9) . ? 
C36 H36 0.9300 . ? 
C37 C38 1.360(10) . ? 
C37 H37 0.9300 . ? 
C38 C39 1.356(8) . ? 
C38 H38 0.9300 . ? 
C39 H39 0.9300 . ? 
C40 C41 1.376(7) . ? 
C40 C45 1.376(7) . ? 
C41 C42 1.386(8) . ? 
C41 H41 0.9300 . ? 
C42 C43 1.361(9) . ? 
C42 H42 0.9300 . ? 
C43 C44 1.356(9) . ? 
C43 H43 0.9300 . ? 
C44 C45 1.367(7) . ? 
C44 H44 0.9300 . ? 
C45 H45 0.9300 . ? 
C46 H46A 0.9600 . ? 
C46 H46B 0.9600 . ? 
C46 H46C 0.9600 . ? 
C47 H47A 0.9600 . ? 
C47 H47B 0.9600 . ? 
C47 H47C 0.9600 . ? 
C48 H48A 0.9600 . ? 
C48 H48B 0.9600 . ? 
C48 H48C 0.9600 . ? 
C49 H49A 0.9600 . ? 
C49 H49B 0.9600 . ? 
C49 H49C 0.9600 . ? 
C50 H50A 0.9600 . ? 
C50 H50B 0.9600 . ? 
C50 H50C 0.9600 . ? 
C50' H50D 0.9600 . ? 
C50' H50E 0.9600 . ? 
C50' H50F 0.9600 . ? 
C51 H51A 0.9600 . ? 
C51 H51B 0.9600 . ? 
C51 H51C 0.9600 . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O1 Mg1 N3 122.93(18) . . ? 
O1 Mg1 N2 103.52(17) . . ? 
N3 Mg1 N2 127.55(19) . . ? 
O1 Mg1 N1 94.77(16) . . ? 
N3 Mg1 N1 116.17(19) . . ? 
N2 Mg1 N1 79.17(18) . . ? 
O1 Mg1 C1 22.85(14) . . ? 
N3 Mg1 C1 144.61(17) . . ? 
N2 Mg1 C1 85.99(15) . . ? 
N1 Mg1 C1 77.07(16) . . ? 
O1 Mg1 C10 103.82(16) . . ? 
N3 Mg1 C10 133.25(17) . . ? 
N2 Mg1 C10 23.91(16) . . ? 
N1 Mg1 C10 55.26(16) . . ? 
C1 Mg1 C10 81.84(15) . . ? 
O1 Mg1 Si2 93.41(12) . . ? 
N3 Mg1 Si2 29.75(13) . . ? 
N2 Mg1 Si2 152.72(15) . . ? 
N1 Mg1 Si2 121.06(14) . . ? 
C1 Mg1 Si2 114.87(12) . . ? 
C10 Mg1 Si2 162.51(12) . . ? 
O1 Mg1 Si1 148.50(13) . . ? 
N3 Mg1 Si1 26.30(13) . . ? 
N2 Mg1 Si1 102.63(13) . . ? 
N1 Mg1 Si1 107.15(12) . . ? 
C1 Mg1 Si1 170.91(12) . . ? 
C10 Mg1 Si1 107.22(12) . . ? 
Si2 Mg1 Si1 56.04(6) . . ? 
N3 Si1 C46 112.3(3) . . ? 
N3 Si1 C48 113.3(3) . . ? 
C46 Si1 C48 103.6(3) . . ? 
N3 Si1 C47 113.3(3) . . ? 
C46 Si1 C47 106.4(3) . . ? 
C48 Si1 C47 107.2(4) . . ? 
N3 Si1 Mg1 31.23(15) . . ? 
C46 Si1 Mg1 81.28(19) . . ? 
C48 Si1 Mg1 127.2(3) . . ? 
C47 Si1 Mg1 121.9(3) . . ? 
N3 Si2 C50 118.8(5) . . ? 
N3 Si2 C49 116.2(3) . . ? 
C50 Si2 C49 110.7(6) . . ? 
N3 Si2 C51 109.5(4) . . ? 
C50 Si2 C51 92.1(7) . . ? 
C49 Si2 C51 106.1(5) . . ? 
N3 Si2 C50' 99.5(6) . . ? 
C49 Si2 C50' 95.3(7) . . ? 
C51 Si2 C50' 130.4(7) . . ? 
N3 Si2 Mg1 35.12(15) . . ? 
C50 Si2 Mg1 96.5(5) . . ? 
C49 Si2 Mg1 150.0(3) . . ? 
C51 Si2 Mg1 84.8(3) . . ? 
C50' Si2 Mg1 98.5(6) . . ? 
C9 N1 C20 112.3(4) . . ? 
C9 N1 C7 111.2(4) . . ? 
C20 N1 C7 110.1(4) . . ? 
C9 N1 Mg1 109.9(3) . . ? 
C20 N1 Mg1 108.8(3) . . ? 
C7 N1 Mg1 104.1(3) . . ? 
C10 N2 C12 106.3(5) . . ? 
C10 N2 Mg1 113.4(4) . . ? 
C12 N2 Mg1 140.0(4) . . ? 
Si1 N3 Si2 122.3(3) . . ? 
Si1 N3 Mg1 122.5(2) . . ? 
Si2 N3 Mg1 115.1(2) . . ? 
C1 O1 Mg1 122.9(3) . . ? 
C10 O2 C11 106.3(4) . . ? 
O1 C1 C6 120.3(4) . . ? 
O1 C1 C2 121.7(5) . . ? 
C6 C1 C2 117.9(5) . . ? 
O1 C1 Mg1 34.3(2) . . ? 
C6 C1 Mg1 93.1(3) . . ? 
C2 C1 Mg1 144.0(4) . . ? 
C3 C2 C1 118.5(5) . . ? 
C3 C2 C27 123.3(5) . . ? 
C1 C2 C27 118.2(5) . . ? 
C4 C3 C2 123.4(5) . . ? 
C4 C3 H3 118.3 . . ? 
C2 C3 H3 118.3 . . ? 
C3 C4 C5 117.7(5) . . ? 
C3 C4 C8 121.5(5) . . ? 
C5 C4 C8 120.7(5) . . ? 
C4 C5 C6 121.0(5) . . ? 
C4 C5 H5 119.5 . . ? 
C6 C5 H5 119.5 . . ? 
C5 C6 C1 120.8(5) . . ? 
C5 C6 C7 120.0(5) . . ? 
C1 C6 C7 118.4(5) . . ? 
C6 C7 N1 115.7(4) . . ? 
C6 C7 H7A 108.4 . . ? 
N1 C7 H7A 108.4 . . ? 
C6 C7 H7B 108.4 . . ? 
N1 C7 H7B 108.4 . . ? 
H7A C7 H7B 107.4 . . ? 
C4 C8 H8A 109.5 . . ? 
C4 C8 H8B 109.5 . . ? 
H8A C8 H8B 109.5 . . ? 
C4 C8 H8C 109.5 . . ? 
H8A C8 H8C 109.5 . . ? 
H8B C8 H8C 109.5 . . ? 
N1 C9 C10 110.7(5) . . ? 
N1 C9 H9A 109.5 . . ? 
C10 C9 H9A 109.5 . . ? 
N1 C9 H9B 109.5 . . ? 
C10 C9 H9B 109.5 . . ? 
H9A C9 H9B 108.1 . . ? 
N2 C10 O2 119.5(5) . . ? 
N2 C10 C9 125.4(6) . . ? 
O2 C10 C9 115.0(5) . . ? 
N2 C10 Mg1 42.7(3) . . ? 
O2 C10 Mg1 162.0(4) . . ? 
C9 C10 Mg1 82.9(3) . . ? 
O2 C11 C13 110.8(5) . . ? 
O2 C11 C12 103.1(4) . . ? 
C13 C11 C12 108.1(5) . . ? 
O2 C11 H11 111.5 . . ? 
C13 C11 H11 111.5 . . ? 
C12 C11 H11 111.5 . . ? 
N2 C12 C15 113.8(5) . . ? 
N2 C12 C11 104.7(5) . . ? 
C15 C12 C11 104.2(5) . . ? 
N2 C12 H12 111.2 . . ? 
C15 C12 H12 111.2 . . ? 
C11 C12 H12 111.2 . . ? 
C14 C13 C11 104.0(5) . . ? 
C14 C13 H13A 110.9 . . ? 
C11 C13 H13A 110.9 . . ? 
C14 C13 H13B 110.9 . . ? 
C11 C13 H13B 110.9 . . ? 
H13A C13 H13B 109.0 . . ? 
C19 C14 C15 120.6(6) . . ? 
C19 C14 C13 127.1(7) . . ? 
C15 C14 C13 112.3(6) . . ? 
C14 C15 C16 120.3(6) . . ? 
C14 C15 C12 111.1(6) . . ? 
C16 C15 C12 128.6(6) . . ? 
C17 C16 C15 119.6(7) . . ? 
C17 C16 H16 120.2 . . ? 
C15 C16 H16 120.2 . . ? 
C16 C17 C18 118.9(7) . . ? 
C16 C17 H17 120.6 . . ? 
C18 C17 H17 120.6 . . ? 
C19 C18 C17 122.0(8) . . ? 
C19 C18 H18 119.0 . . ? 
C17 C18 H18 119.0 . . ? 
C14 C19 C18 118.7(7) . . ? 
C14 C19 H19 120.7 . . ? 
C18 C19 H19 120.7 . . ? 
N1 C20 C21 117.3(5) . . ? 
N1 C20 H20A 108.0 . . ? 
C21 C20 H20A 108.0 . . ? 
N1 C20 H20B 108.0 . . ? 
C21 C20 H20B 108.0 . . ? 
H20A C20 H20B 107.2 . . ? 
C26 C21 C22 118.1(6) . . ? 
C26 C21 C20 121.7(6) . . ? 
C22 C21 C20 120.2(6) . . ? 
C23 C22 C21 120.9(8) . . ? 
C23 C22 H22 119.5 . . ? 
C21 C22 H22 119.5 . . ? 
C24 C23 C22 120.8(8) . . ? 
C24 C23 H23 119.6 . . ? 
C22 C23 H23 119.6 . . ? 
C25 C24 C23 118.9(9) . . ? 
C25 C24 H24 120.6 . . ? 
C23 C24 H24 120.6 . . ? 
C24 C25 C26 120.3(9) . . ? 
C24 C25 H25 119.8 . . ? 
C26 C25 H25 119.8 . . ? 
C21 C26 C25 121.0(7) . . ? 
C21 C26 H26 119.5 . . ? 
C25 C26 H26 119.5 . . ? 
C2 C27 C28 106.5(4) . . ? 
C2 C27 C34 112.8(4) . . ? 
C28 C27 C34 111.5(4) . . ? 
C2 C27 C40 111.0(4) . . ? 
C28 C27 C40 113.0(4) . . ? 
C34 C27 C40 102.2(4) . . ? 
C29 C28 C33 117.0(5) . . ? 
C29 C28 C27 123.6(5) . . ? 
C33 C28 C27 119.4(5) . . ? 
C28 C29 C30 120.8(6) . . ? 
C28 C29 H29 119.6 . . ? 
C30 C29 H29 119.6 . . ? 
C31 C30 C29 121.1(6) . . ? 
C31 C30 H30 119.5 . . ? 
C29 C30 H30 119.5 . . ? 
C30 C31 C32 119.4(6) . . ? 
C30 C31 H31 120.3 . . ? 
C32 C31 H31 120.3 . . ? 
C31 C32 C33 120.3(6) . . ? 
C31 C32 H32 119.9 . . ? 
C33 C32 H32 119.9 . . ? 
C32 C33 C28 121.4(6) . . ? 
C32 C33 H33 119.3 . . ? 
C28 C33 H33 119.3 . . ? 
C35 C34 C39 116.5(5) . . ? 
C35 C34 C27 123.8(5) . . ? 
C39 C34 C27 119.4(5) . . ? 
C34 C35 C36 121.5(6) . . ? 
C34 C35 H35 119.3 . . ? 
C36 C35 H35 119.3 . . ? 
C37 C36 C35 120.6(7) . . ? 
C37 C36 H36 119.7 . . ? 
C35 C36 H36 119.7 . . ? 
C38 C37 C36 118.6(7) . . ? 
C38 C37 H37 120.7 . . ? 
C36 C37 H37 120.7 . . ? 
C39 C38 C37 120.8(7) . . ? 
C39 C38 H38 119.6 . . ? 
C37 C38 H38 119.6 . . ? 
C38 C39 C34 122.0(6) . . ? 
C38 C39 H39 119.0 . . ? 
C34 C39 H39 119.0 . . ? 
C41 C40 C45 117.1(5) . . ? 
C41 C40 C27 120.5(5) . . ? 
C45 C40 C27 122.1(5) . . ? 
C40 C41 C42 121.4(6) . . ? 
C40 C41 H41 119.3 . . ? 
C42 C41 H41 119.3 . . ? 
C43 C42 C41 119.8(6) . . ? 
C43 C42 H42 120.1 . . ? 
C41 C42 H42 120.1 . . ? 
C44 C43 C42 119.4(7) . . ? 
C44 C43 H43 120.3 . . ? 
C42 C43 H43 120.3 . . ? 
C43 C44 C45 120.8(7) . . ? 
C43 C44 H44 119.6 . . ? 
C45 C44 H44 119.6 . . ? 
C44 C45 C40 121.5(6) . . ? 
C44 C45 H45 119.3 . . ? 
C40 C45 H45 119.3 . . ? 
Si1 C46 H46A 109.5 . . ? 
Si1 C46 H46B 109.5 . . ? 
H46A C46 H46B 109.5 . . ? 
Si1 C46 H46C 109.5 . . ? 
H46A C46 H46C 109.5 . . ? 
H46B C46 H46C 109.5 . . ? 
Si1 C47 H47A 109.5 . . ? 
Si1 C47 H47B 109.5 . . ? 
H47A C47 H47B 109.5 . . ? 
Si1 C47 H47C 109.5 . . ? 
H47A C47 H47C 109.5 . . ? 
H47B C47 H47C 109.5 . . ? 
Si1 C48 H48A 109.5 . . ? 
Si1 C48 H48B 109.5 . . ? 
H48A C48 H48B 109.5 . . ? 
Si1 C48 H48C 109.5 . . ? 
H48A C48 H48C 109.5 . . ? 
H48B C48 H48C 109.5 . . ? 
Si2 C49 H49A 109.5 . . ? 
Si2 C49 H49B 109.5 . . ? 
H49A C49 H49B 109.5 . . ? 
Si2 C49 H49C 109.5 . . ? 
H49A C49 H49C 109.5 . . ? 
H49B C49 H49C 109.5 . . ? 
Si2 C50 H50A 109.5 . . ? 
Si2 C50 H50B 109.5 . . ? 
H50A C50 H50B 109.5 . . ? 
Si2 C50 H50C 109.5 . . ? 
H50A C50 H50C 109.5 . . ? 
H50B C50 H50C 109.5 . . ? 
Si2 C50' H50D 109.5 . . ? 
Si2 C50' H50E 109.5 . . ? 
H50D C50' H50E 109.5 . . ? 
Si2 C50' H50F 109.5 . . ? 
H50D C50' H50F 109.5 . . ? 
H50E C50' H50F 109.5 . . ? 
Si2 C51 H51A 109.5 . . ? 
Si2 C51 H51B 109.5 . . ? 
H51A C51 H51B 109.5 . . ? 
Si2 C51 H51C 109.5 . . ? 
H51A C51 H51C 109.5 . . ? 
H51B C51 H51C 109.5 . . ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
C46 Si1 N3 Si2 -176.0(3) . . . . ? 
C48 Si1 N3 Si2 -59.0(5) . . . . ? 
C47 Si1 N3 Si2 63.4(5) . . . . ? 
Mg1 Si1 N3 Si2 177.1(6) . . . . ? 
C46 Si1 N3 Mg1 6.9(4) . . . . ? 
C48 Si1 N3 Mg1 124.0(4) . . . . ? 
C47 Si1 N3 Mg1 -113.6(4) . . . . ? 
C50 Si2 N3 Si1 -121.3(7) . . . . ? 
C49 Si2 N3 Si1 14.8(6) . . . . ? 
C51 Si2 N3 Si1 134.9(5) . . . . ? 
C50' Si2 N3 Si1 -86.0(7) . . . . ? 
Mg1 Si2 N3 Si1 -177.3(5) . . . . ? 
C50 Si2 N3 Mg1 56.0(7) . . . . ? 
C49 Si2 N3 Mg1 -168.0(4) . . . . ? 
C51 Si2 N3 Mg1 -47.9(5) . . . . ? 
C50' Si2 N3 Mg1 91.3(7) . . . . ? 
N3 Mg1 O1 C1 164.6(4) . . . . ? 
N2 Mg1 O1 C1 -40.9(4) . . . . ? 
N1 Mg1 O1 C1 39.1(4) . . . . ? 
C10 Mg1 O1 C1 -16.3(4) . . . . ? 
Si2 Mg1 O1 C1 160.7(4) . . . . ? 
Si1 Mg1 O1 C1 173.7(3) . . . . ? 
Mg1 O1 C1 C6 -41.9(6) . . . . ? 
Mg1 O1 C1 C2 141.5(4) . . . . ? 
O1 C1 C2 C3 -174.8(5) . . . . ? 
C6 C1 C2 C3 8.5(7) . . . . ? 
Mg1 C1 C2 C3 -138.1(5) . . . . ? 
O1 C1 C2 C27 4.0(7) . . . . ? 
C6 C1 C2 C27 -172.7(4) . . . . ? 
Mg1 C1 C2 C27 40.7(8) . . . . ? 
C1 C2 C3 C4 -4.5(7) . . . . ? 
C27 C2 C3 C4 176.8(5) . . . . ? 
C2 C3 C4 C5 -1.7(8) . . . . ? 
C2 C3 C4 C8 180.0(5) . . . . ? 
C3 C4 C5 C6 3.7(7) . . . . ? 
C8 C4 C5 C6 -178.0(5) . . . . ? 
C4 C5 C6 C1 0.6(8) . . . . ? 
C4 C5 C6 C7 -169.3(5) . . . . ? 
O1 C1 C6 C5 176.5(5) . . . . ? 
C2 C1 C6 C5 -6.7(7) . . . . ? 
Mg1 C1 C6 C5 154.4(4) . . . . ? 
O1 C1 C6 C7 -13.5(7) . . . . ? 
C2 C1 C6 C7 163.3(4) . . . . ? 
Mg1 C1 C6 C7 -35.6(4) . . . . ? 
C5 C6 C7 N1 -119.2(5) . . . . ? 
C1 C6 C7 N1 70.6(6) . . . . ? 
C9 N1 C7 C6 62.7(6) . . . . ? 
C20 N1 C7 C6 -172.2(4) . . . . ? 
Mg1 N1 C7 C6 -55.6(5) . . . . ? 
C20 N1 C9 C10 133.1(4) . . . . ? 
C7 N1 C9 C10 -103.0(5) . . . . ? 
Mg1 N1 C9 C10 11.8(5) . . . . ? 
C12 N2 C10 O2 -1.2(6) . . . . ? 
Mg1 N2 C10 O2 -176.9(4) . . . . ? 
C12 N2 C10 C9 -178.2(5) . . . . ? 
Mg1 N2 C10 C9 6.0(7) . . . . ? 
C12 N2 C10 Mg1 175.8(5) . . . . ? 
C11 O2 C10 N2 -0.4(6) . . . . ? 
C11 O2 C10 C9 177.0(4) . . . . ? 
C11 O2 C10 Mg1 -7.1(13) . . . . ? 
N1 C9 C10 N2 -12.8(7) . . . . ? 
N1 C9 C10 O2 170.1(4) . . . . ? 
N1 C9 C10 Mg1 -8.7(4) . . . . ? 
C10 O2 C11 C13 -113.8(5) . . . . ? 
C10 O2 C11 C12 1.6(5) . . . . ? 
C10 N2 C12 C15 115.3(5) . . . . ? 
Mg1 N2 C12 C15 -70.7(7) . . . . ? 
C10 N2 C12 C11 2.1(6) . . . . ? 
Mg1 N2 C12 C11 176.1(4) . . . . ? 
O2 C11 C12 N2 -2.2(5) . . . . ? 
C13 C11 C12 N2 115.1(5) . . . . ? 
O2 C11 C12 C15 -122.1(5) . . . . ? 
C13 C11 C12 C15 -4.8(6) . . . . ? 
O2 C11 C13 C14 116.3(5) . . . . ? 
C12 C11 C13 C14 4.0(7) . . . . ? 
C11 C13 C14 C19 176.6(7) . . . . ? 
C11 C13 C14 C15 -1.8(7) . . . . ? 
C19 C14 C15 C16 -0.4(10) . . . . ? 
C13 C14 C15 C16 178.1(6) . . . . ? 
C19 C14 C15 C12 -179.8(6) . . . . ? 
C13 C14 C15 C12 -1.3(7) . . . . ? 
N2 C12 C15 C14 -109.7(6) . . . . ? 
C11 C12 C15 C14 3.8(6) . . . . ? 
N2 C12 C15 C16 71.0(8) . . . . ? 
C11 C12 C15 C16 -175.6(6) . . . . ? 
C14 C15 C16 C17 1.0(10) . . . . ? 
C12 C15 C16 C17 -179.7(6) . . . . ? 
C15 C16 C17 C18 -0.9(10) . . . . ? 
C16 C17 C18 C19 0.2(13) . . . . ? 
C15 C14 C19 C18 -0.4(12) . . . . ? 
C13 C14 C19 C18 -178.6(7) . . . . ? 
C17 C18 C19 C14 0.5(14) . . . . ? 
C9 N1 C20 C21 65.9(6) . . . . ? 
C7 N1 C20 C21 -58.7(6) . . . . ? 
Mg1 N1 C20 C21 -172.2(4) . . . . ? 
N1 C20 C21 C26 -89.2(7) . . . . ? 
N1 C20 C21 C22 92.7(7) . . . . ? 
C26 C21 C22 C23 1.4(10) . . . . ? 
C20 C21 C22 C23 179.6(6) . . . . ? 
C21 C22 C23 C24 -0.2(12) . . . . ? 
C22 C23 C24 C25 -0.6(14) . . . . ? 
C23 C24 C25 C26 0.2(13) . . . . ? 
C22 C21 C26 C25 -1.9(10) . . . . ? 
C20 C21 C26 C25 180.0(6) . . . . ? 
C24 C25 C26 C21 1.1(12) . . . . ? 
C3 C2 C27 C28 110.8(5) . . . . ? 
C1 C2 C27 C28 -67.9(5) . . . . ? 
C3 C2 C27 C34 -11.8(7) . . . . ? 
C1 C2 C27 C34 169.5(4) . . . . ? 
C3 C2 C27 C40 -125.8(5) . . . . ? 
C1 C2 C27 C40 55.5(5) . . . . ? 
C2 C27 C28 C29 110.4(5) . . . . ? 
C34 C27 C28 C29 -126.2(5) . . . . ? 
C40 C27 C28 C29 -11.7(7) . . . . ? 
C2 C27 C28 C33 -68.2(6) . . . . ? 
C34 C27 C28 C33 55.2(6) . . . . ? 
C40 C27 C28 C33 169.7(5) . . . . ? 
C33 C28 C29 C30 -2.9(8) . . . . ? 
C27 C28 C29 C30 178.4(5) . . . . ? 
C28 C29 C30 C31 -0.2(9) . . . . ? 
C29 C30 C31 C32 2.1(10) . . . . ? 
C30 C31 C32 C33 -0.8(9) . . . . ? 
C31 C32 C33 C28 -2.5(9) . . . . ? 
C29 C28 C33 C32 4.3(8) . . . . ? 
C27 C28 C33 C32 -177.0(5) . . . . ? 
C2 C27 C34 C35 130.7(6) . . . . ? 
C28 C27 C34 C35 10.9(7) . . . . ? 
C40 C27 C34 C35 -110.1(6) . . . . ? 
C2 C27 C34 C39 -56.1(6) . . . . ? 
C28 C27 C34 C39 -175.8(5) . . . . ? 
C40 C27 C34 C39 63.1(6) . . . . ? 
C39 C34 C35 C36 -0.2(9) . . . . ? 
C27 C34 C35 C36 173.2(6) . . . . ? 
C34 C35 C36 C37 0.1(10) . . . . ? 
C35 C36 C37 C38 -0.1(11) . . . . ? 
C36 C37 C38 C39 0.3(11) . . . . ? 
C37 C38 C39 C34 -0.4(10) . . . . ? 
C35 C34 C39 C38 0.3(8) . . . . ? 
C27 C34 C39 C38 -173.4(5) . . . . ? 
C2 C27 C40 C41 -172.1(4) . . . . ? 
C28 C27 C40 C41 -52.5(6) . . . . ? 
C34 C27 C40 C41 67.4(6) . . . . ? 
C2 C27 C40 C45 14.8(6) . . . . ? 
C28 C27 C40 C45 134.3(5) . . . . ? 
C34 C27 C40 C45 -105.7(5) . . . . ? 
C45 C40 C41 C42 -2.3(8) . . . . ? 
C27 C40 C41 C42 -175.7(5) . . . . ? 
C40 C41 C42 C43 1.0(9) . . . . ? 
C41 C42 C43 C44 1.3(10) . . . . ? 
C42 C43 C44 C45 -2.1(9) . . . . ? 
C43 C44 C45 C40 0.7(9) . . . . ? 
C41 C40 C45 C44 1.4(8) . . . . ? 
C27 C40 C45 C44 174.8(5) . . . . ? 
  
_refine_diff_density_max    0.272 
_refine_diff_density_min   -0.328 
_refine_diff_density_rms    0.038 
  
_shelxl_version_number 2013-4 
  
  
_olex2_submission_special_instructions 'No special instructions were received'
 
#===========================================================================end

data_mo_dm15237_0m

#TrackingRef '- complex 5.cif'  

_audit_creation_date              2015-03-31
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number            2014-3
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety          'C50 H57 Mg N3 O2 Si2, C3.5 H4'
_chemical_formula_sum             'C53.50 H61 Mg N3 O2 Si2'
_chemical_formula_weight          858.54
_chemical_absolute_configuration  rmad
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            5
_space_group_name_H-M_alt         'C 1 2 1'
_space_group_name_Hall            'C 2y'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'

_cell_length_a                    22.132(5)
_cell_length_b                    11.214(3)
_cell_length_c                    19.876(5)
_cell_angle_alpha                 90
_cell_angle_beta                  98.636(4)
_cell_angle_gamma                 90
_cell_volume                      4877(2)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     1053
_cell_measurement_temperature     130
_cell_measurement_theta_max       16.693
_cell_measurement_theta_min       2.224
_shelx_estimated_absorpt_T_max    0.994
_shelx_estimated_absorpt_T_min    0.969
_exptl_absorpt_coefficient_mu     0.128
_exptl_absorpt_correction_T_max   0.7460
_exptl_absorpt_correction_T_min   0.5972
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0691 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.8005.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour             'colourless'
_exptl_crystal_density_diffrn     1.169
_exptl_crystal_density_meas       .
_exptl_crystal_density_method     ?
_exptl_crystal_description        'block'
_exptl_crystal_F_000              1836
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.05
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.1640
_diffrn_reflns_av_unetI/netI      0.3094
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max        23
_diffrn_reflns_limit_h_min        -31
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_number             24079
_diffrn_reflns_point_group_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full         26.000
_diffrn_reflns_theta_max          30.412
_diffrn_reflns_theta_min          1.036
_diffrn_ambient_temperature       130
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_radiation_monochromator   'graphite'
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    ?
_diffrn_standards_number          0
_reflns_Friedel_coverage          0.664
_reflns_Friedel_fraction_full     0.760
_reflns_Friedel_fraction_max      0.722
_reflns_number_gt                 4605
_reflns_number_total              12718
_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.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection        ?
_computing_data_reduction         'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'XL (Sheldrick, 2008)'
_computing_structure_solution     'XS (Sheldrick, 2008)'
_refine_diff_density_max          0.333
_refine_diff_density_min          -0.363
_refine_diff_density_rms          0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 1182 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.03(18)
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    0.907
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      564
_refine_ls_number_reflns          12718
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.2477
_refine_ls_R_factor_gt            0.0751
_refine_ls_restrained_S_all       0.906
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0539P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1181
_refine_ls_wR_factor_ref          0.1824
_refine_special_details
;
 ?
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H55A(0.5) H55B(0.5) H55C(0.5)
3.a Ternary CH refined with riding coordinates:
 C11(H11)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C51(H51), C52(H52), C53(H53)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C55(H55A,
 H55B,H55C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
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 0.31377(8) 0.2266(2) 0.34976(11) 0.0305(5) Uani 1 1 d . . . . .
 Si2 Si 0.18962(9) 0.2530(2) 0.39572(11) 0.0333(6) Uani 1 1 d . . . . .
 Mg1 Mg 0.21562(9) 0.3795(2) 0.26110(12) 0.0259(6) Uani 1 1 d . . . . .
 O1 O 0.27749(18) 0.4410(5) 0.2121(2) 0.0259(12) Uani 1 1 d . . . . .
 O2 O 0.0766(2) 0.5595(5) 0.1419(2) 0.0318(13) Uani 1 1 d . . . . .
 N1 N 0.1622(2) 0.2875(5) 0.1739(3) 0.0244(14) Uani 1 1 d . . . . .
 N2 N 0.1442(2) 0.5040(5) 0.2329(3) 0.0256(15) Uani 1 1 d . . . . .
 N3 N 0.2391(2) 0.2709(6) 0.3388(3) 0.0277(15) Uani 1 1 d . . . . .
 C1 C 0.2620(3) 0.4836(7) 0.1504(4) 0.0250(17) Uani 1 1 d . . . . .
 C2 C 0.2886(3) 0.5883(7) 0.1279(4) 0.0239(17) Uani 1 1 d . . . . .
 C3 C 0.2616(3) 0.6387(7) 0.0663(3) 0.0234(17) Uani 1 1 d . . . . .
 H3 H 0.2766 0.7133 0.0532 0.028 Uiso 1 1 calc R . . . .
 C4 C 0.2140(3) 0.5848(7) 0.0232(4) 0.0268(18) Uani 1 1 d . . . . .
 C5 C 0.1955(3) 0.4724(7) 0.0411(4) 0.0307(19) Uani 1 1 d . . . . .
 H5 H 0.1660 0.4300 0.0105 0.037 Uiso 1 1 calc R . . . .
 C6 C 0.2193(3) 0.4210(6) 0.1028(4) 0.0233(17) Uani 1 1 d . . . . .
 C7 C 0.2018(3) 0.2957(6) 0.1191(4) 0.0253(17) Uani 1 1 d . . . . .
 H7A H 0.1800 0.2585 0.0772 0.030 Uiso 1 1 calc R . . . .
 H7B H 0.2396 0.2492 0.1333 0.030 Uiso 1 1 calc R . . . .
 C8 C 0.1039(3) 0.3502(7) 0.1517(4) 0.0282(18) Uani 1 1 d . . . . .
 H8A H 0.0701 0.3094 0.1700 0.034 Uiso 1 1 calc R . . . .
 H8B H 0.0945 0.3504 0.1014 0.034 Uiso 1 1 calc R . . . .
 C9 C 0.1103(3) 0.4747(7) 0.1777(4) 0.0260(18) Uani 1 1 d . . . . .
 C10 C 0.0993(3) 0.6703(7) 0.1752(4) 0.0339(19) Uani 1 1 d . . . . .
 H10A H 0.0652 0.7253 0.1797 0.041 Uiso 1 1 calc R . . . .
 H10B H 0.1281 0.7107 0.1491 0.041 Uiso 1 1 calc R . . . .
 C11 C 0.1317(3) 0.6308(7) 0.2451(4) 0.0274(18) Uani 1 1 d . . . . .
 H11 H 0.1709 0.6755 0.2572 0.033 Uiso 1 1 calc R . . . .
 C12 C 0.0926(3) 0.6437(7) 0.3014(4) 0.0304(18) Uani 1 1 d . . . . .
 C13 C 0.1126(4) 0.7093(9) 0.3591(4) 0.048(2) Uani 1 1 d . . . . .
 H13 H 0.1515 0.7466 0.3641 0.057 Uiso 1 1 calc R . . . .
 C14 C 0.0766(4) 0.7212(9) 0.4100(4) 0.055(3) Uani 1 1 d . . . . .
 H14 H 0.0906 0.7678 0.4492 0.066 Uiso 1 1 calc R . . . .
 C15 C 0.0213(4) 0.6669(9) 0.4042(4) 0.053(3) Uani 1 1 d . . . . .
 H15 H -0.0036 0.6763 0.4388 0.064 Uiso 1 1 calc R . . . .
 C16 C 0.0012(4) 0.5980(9) 0.3480(5) 0.050(3) Uani 1 1 d . . . . .
 H16 H -0.0371 0.5587 0.3444 0.059 Uiso 1 1 calc R . . . .
 C17 C 0.0367(3) 0.5855(8) 0.2963(4) 0.037(2) Uani 1 1 d . . . . .
 H17 H 0.0227 0.5374 0.2577 0.044 Uiso 1 1 calc R . . . .
 C18 C 0.1545(3) 0.1605(7) 0.1939(4) 0.0302(18) Uani 1 1 d . . . . .
 H18A H 0.1262 0.1588 0.2280 0.036 Uiso 1 1 calc R . . . .
 H18B H 0.1946 0.1310 0.2167 0.036 Uiso 1 1 calc R . . . .
 C19 C 0.1311(3) 0.0745(7) 0.1380(4) 0.0311(19) Uani 1 1 d . . . . .
 C20 C 0.0702(3) 0.0423(8) 0.1257(4) 0.039(2) Uani 1 1 d . . . . .
 H20 H 0.0422 0.0784 0.1514 0.047 Uiso 1 1 calc R . . . .
 C21 C 0.0495(4) -0.0406(9) 0.0774(4) 0.048(2) Uani 1 1 d . . . . .
 H21 H 0.0074 -0.0608 0.0698 0.058 Uiso 1 1 calc R . . . .
 C22 C 0.0888(4) -0.0956(8) 0.0393(4) 0.048(2) Uani 1 1 d . . . . .
 H22 H 0.0741 -0.1524 0.0052 0.057 Uiso 1 1 calc R . . . .
 C23 C 0.1505(4) -0.0659(8) 0.0520(4) 0.040(2) Uani 1 1 d . . . . .
 H23 H 0.1786 -0.1040 0.0273 0.048 Uiso 1 1 calc R . . . .
 C24 C 0.1707(3) 0.0180(7) 0.1000(4) 0.039(2) Uani 1 1 d . . . . .
 H24 H 0.2129 0.0384 0.1075 0.047 Uiso 1 1 calc R . . . .
 C25 C 0.1831(3) 0.6462(7) -0.0408(4) 0.0305(19) Uani 1 1 d . . . . .
 H25A H 0.1395 0.6561 -0.0383 0.046 Uiso 1 1 calc GR . . . .
 H25B H 0.1880 0.5976 -0.0806 0.046 Uiso 1 1 calc GR . . . .
 H25C H 0.2018 0.7246 -0.0448 0.046 Uiso 1 1 calc GR . . . .
 C26 C 0.3407(3) 0.6505(7) 0.1756(4) 0.0265(18) Uani 1 1 d . . . . .
 C27 C 0.3098(3) 0.7102(7) 0.2308(4) 0.0246(17) Uani 1 1 d . . . . .
 C28 C 0.2710(3) 0.8083(7) 0.2142(4) 0.0323(19) Uani 1 1 d . . . . .
 H28 H 0.2626 0.8353 0.1684 0.039 Uiso 1 1 calc R . . . .
 C29 C 0.2449(3) 0.8659(8) 0.2644(4) 0.037(2) Uani 1 1 d . . . . .
 H29 H 0.2188 0.9321 0.2521 0.045 Uiso 1 1 calc R . . . .
 C30 C 0.2553(3) 0.8313(7) 0.3304(4) 0.037(2) Uani 1 1 d . . . . .
 H30 H 0.2390 0.8753 0.3644 0.044 Uiso 1 1 calc R . . . .
 C31 C 0.2901(3) 0.7306(8) 0.3472(4) 0.036(2) Uani 1 1 d . . . . .
 H31 H 0.2959 0.7013 0.3925 0.043 Uiso 1 1 calc R . . . .
 C32 C 0.3168(3) 0.6722(7) 0.2974(4) 0.0328(19) Uani 1 1 d . . . . .
 H32 H 0.3407 0.6031 0.3099 0.039 Uiso 1 1 calc R . . . .
 C33 C 0.3752(3) 0.7421(7) 0.1369(3) 0.0284(18) Uani 1 1 d . . . . .
 C34 C 0.3976(3) 0.7041(7) 0.0791(4) 0.0303(19) Uani 1 1 d . . . . .
 H34 H 0.3871 0.6270 0.0613 0.036 Uiso 1 1 calc R . . . .
 C35 C 0.4354(3) 0.7772(8) 0.0463(4) 0.038(2) Uani 1 1 d . . . . .
 H35 H 0.4504 0.7499 0.0067 0.046 Uiso 1 1 calc R . . . .
 C36 C 0.4507(3) 0.8897(9) 0.0722(4) 0.042(2) Uani 1 1 d . . . . .
 H36 H 0.4757 0.9407 0.0499 0.051 Uiso 1 1 calc R . . . .
 C37 C 0.4295(3) 0.9270(8) 0.1301(4) 0.042(2) Uani 1 1 d . . . . .
 H37 H 0.4407 1.0033 0.1486 0.050 Uiso 1 1 calc R . . . .
 C38 C 0.3917(3) 0.8540(7) 0.1621(4) 0.0324(19) Uani 1 1 d . . . . .
 H38 H 0.3771 0.8816 0.2019 0.039 Uiso 1 1 calc R . . . .
 C39 C 0.3931(3) 0.5649(7) 0.2050(3) 0.0246(17) Uani 1 1 d . . . . .
 C40 C 0.3999(3) 0.4513(7) 0.1803(4) 0.0287(18) Uani 1 1 d . . . . .
 H40 H 0.3705 0.4215 0.1444 0.034 Uiso 1 1 calc R . . . .
 C41 C 0.4487(3) 0.3805(8) 0.2070(4) 0.040(2) Uani 1 1 d . . . . .
 H41 H 0.4524 0.3027 0.1891 0.048 Uiso 1 1 calc R . . . .
 C42 C 0.4921(3) 0.4202(8) 0.2589(4) 0.039(2) Uani 1 1 d . . . . .
 H42 H 0.5252 0.3702 0.2773 0.047 Uiso 1 1 calc R . . . .
 C43 C 0.4869(3) 0.5334(8) 0.2835(4) 0.039(2) Uani 1 1 d . . . . .
 H43 H 0.5165 0.5618 0.3195 0.047 Uiso 1 1 calc R . . . .
 C44 C 0.4386(3) 0.6072(8) 0.2562(4) 0.033(2) Uani 1 1 d . . . . .
 H44 H 0.4365 0.6866 0.2724 0.040 Uiso 1 1 calc R . . . .
 C45 C 0.3666(3) 0.3536(8) 0.3731(4) 0.045(2) Uani 1 1 d . . . . .
 H45A H 0.3610 0.4132 0.3367 0.067 Uiso 1 1 calc GR . . . .
 H45B H 0.4088 0.3249 0.3797 0.067 Uiso 1 1 calc GR . . . .
 H45C H 0.3577 0.3898 0.4155 0.067 Uiso 1 1 calc GR . . . .
 C46 C 0.3340(3) 0.1646(7) 0.2686(4) 0.036(2) Uani 1 1 d . . . . .
 H46A H 0.3118 0.0898 0.2576 0.054 Uiso 1 1 calc GR . . . .
 H46B H 0.3781 0.1494 0.2740 0.054 Uiso 1 1 calc GR . . . .
 H46C H 0.3227 0.2220 0.2317 0.054 Uiso 1 1 calc GR . . . .
 C47 C 0.3338(3) 0.1091(7) 0.4169(4) 0.039(2) Uani 1 1 d . . . . .
 H47A H 0.3183 0.1328 0.4585 0.059 Uiso 1 1 calc GR . . . .
 H47B H 0.3784 0.1002 0.4265 0.059 Uiso 1 1 calc GR . . . .
 H47C H 0.3154 0.0330 0.4006 0.059 Uiso 1 1 calc GR . . . .
 C48 C 0.1729(3) 0.0942(8) 0.4154(5) 0.051(3) Uani 1 1 d . . . . .
 H48A H 0.1614 0.0501 0.3728 0.077 Uiso 1 1 calc GR . . . .
 H48B H 0.1392 0.0915 0.4422 0.077 Uiso 1 1 calc GR . . . .
 H48C H 0.2094 0.0578 0.4414 0.077 Uiso 1 1 calc GR . . . .
 C49 C 0.2158(4) 0.3300(10) 0.4782(4) 0.065(3) Uani 1 1 d . . . . .
 H49A H 0.2539 0.2936 0.5003 0.098 Uiso 1 1 calc GR . . . .
 H49B H 0.1844 0.3221 0.5079 0.098 Uiso 1 1 calc GR . . . .
 H49C H 0.2227 0.4146 0.4697 0.098 Uiso 1 1 calc GR . . . .
 C50 C 0.1138(3) 0.3196(9) 0.3627(4) 0.048(3) Uani 1 1 d . . . . .
 H50A H 0.1174 0.4067 0.3622 0.072 Uiso 1 1 calc GR . . . .
 H50B H 0.0840 0.2963 0.3921 0.072 Uiso 1 1 calc GR . . . .
 H50C H 0.1002 0.2908 0.3163 0.072 Uiso 1 1 calc GR . . . .
 C51 C 0.0000 0.3720(16) 0.5000 0.093(6) Uani 1 2 d S T P . .
 H51 H 0.0000 0.4567 0.5000 0.111 Uiso 1 2 calc RS T P . .
 C52 C -0.0430(5) 0.3098(12) 0.4558(6) 0.074(4) Uani 1 1 d . . . . .
 H52 H -0.0727 0.3517 0.4252 0.089 Uiso 1 1 calc R . . . .
 C53 C -0.0427(4) 0.1885(10) 0.4563(5) 0.054(3) Uani 1 1 d . . . . .
 H53 H -0.0726 0.1467 0.4258 0.065 Uiso 1 1 calc R . . . .
 C54 C 0.0000 0.1245(12) 0.5000 0.046(3) Uani 1 2 d S T P . .
 C55 C 0.0000 -0.0096(14) 0.5000 0.086(5) Uani 1 2 d S T P . .
 H55A H -0.0292 -0.0387 0.5287 0.129 Uiso 0.5 1 calc GR . . A -1
 H55B H 0.0410 -0.0387 0.5179 0.129 Uiso 0.5 1 calc GR . . A -1
 H55C H -0.0119 -0.0387 0.4534 0.129 Uiso 0.5 1 calc GR . . A -1


_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 Mg1 3.101(3) . ?
 Si1 N3 1.708(5) . ?
 Si1 C45 1.856(8) . ?
 Si1 C46 1.871(8) . ?
 Si1 C47 1.880(8) . ?
 Si2 Mg1 3.157(3) . ?
 Si2 N3 1.700(6) . ?
 Si2 C48 1.872(9) . ?
 Si2 C49 1.867(9) . ?
 Si2 C50 1.864(8) . ?
 Mg1 O1 1.923(5) . ?
 Mg1 N1 2.202(6) . ?
 Mg1 N2 2.120(6) . ?
 Mg1 N3 1.974(6) . ?
 Mg1 C1 2.817(7) . ?
 Mg1 C9 2.856(8) . ?
 O1 C1 1.313(8) . ?
 O2 C9 1.345(8) . ?
 O2 C10 1.461(9) . ?
 N1 C7 1.499(8) . ?
 N1 C8 1.479(8) . ?
 N1 C18 1.495(9) . ?
 N2 C9 1.275(9) . ?
 N2 C11 1.476(9) . ?
 C1 C2 1.415(10) . ?
 C1 C6 1.419(9) . ?
 C2 C3 1.399(9) . ?
 C2 C26 1.546(9) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.393(9) . ?
 C4 C5 1.389(10) . ?
 C4 C25 1.515(9) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.386(10) . ?
 C6 C7 1.506(10) . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C8 C9 1.488(10) . ?
 C10 H10A 0.9900 . ?
 C10 H10B 0.9900 . ?
 C10 C11 1.531(10) . ?
 C11 H11 1.0000 . ?
 C11 C12 1.521(9) . ?
 C12 C13 1.379(10) . ?
 C12 C17 1.389(9) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.386(10) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.357(11) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.376(12) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.389(10) . ?
 C17 H17 0.9500 . ?
 C18 H18A 0.9900 . ?
 C18 H18B 0.9900 . ?
 C18 C19 1.504(10) . ?
 C19 C20 1.382(9) . ?
 C19 C24 1.394(10) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.365(11) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.382(11) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.391(10) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.366(11) . ?
 C24 H24 0.9500 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 C27 1.532(9) . ?
 C26 C33 1.551(10) . ?
 C26 C39 1.551(10) . ?
 C27 C28 1.404(10) . ?
 C27 C32 1.379(9) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.386(10) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.354(11) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.380(11) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.388(10) . ?
 C32 H32 0.9500 . ?
 C33 C34 1.386(9) . ?
 C33 C38 1.379(10) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.399(10) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.384(12) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.373(11) . ?
 C37 H37 0.9500 . ?
 C37 C38 1.389(10) . ?
 C38 H38 0.9500 . ?
 C39 C40 1.381(10) . ?
 C39 C44 1.402(9) . ?
 C40 H40 0.9500 . ?
 C40 C41 1.382(10) . ?
 C41 H41 0.9500 . ?
 C41 C42 1.374(11) . ?
 C42 H42 0.9500 . ?
 C42 C43 1.371(11) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.397(10) . ?
 C44 H44 0.9500 . ?
 C45 H45A 0.9800 . ?
 C45 H45B 0.9800 . ?
 C45 H45C 0.9800 . ?
 C46 H46A 0.9800 . ?
 C46 H46B 0.9800 . ?
 C46 H46C 0.9800 . ?
 C47 H47A 0.9800 . ?
 C47 H47B 0.9800 . ?
 C47 H47C 0.9800 . ?
 C48 H48A 0.9800 . ?
 C48 H48B 0.9800 . ?
 C48 H48C 0.9800 . ?
 C49 H49A 0.9800 . ?
 C49 H49B 0.9800 . ?
 C49 H49C 0.9800 . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 0.9800 . ?
 C51 H51 0.9500 . ?
 C51 C52 1.383(14) 2_556 ?
 C51 C52 1.383(14) . ?
 C52 H52 0.9500 . ?
 C52 C53 1.360(14) . ?
 C53 H53 0.9500 . ?
 C53 C54 1.384(11) . ?
 C54 C53 1.384(11) 2_556 ?
 C54 C55 1.504(19) . ?
 C55 H55A 0.9800 . ?
 C55 H55B 0.9800 . ?
 C55 H55C 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 N3 Si1 Mg1 35.4(2) . . ?
 N3 Si1 C45 111.7(3) . . ?
 N3 Si1 C46 110.5(3) . . ?
 N3 Si1 C47 114.5(3) . . ?
 C45 Si1 Mg1 94.5(3) . . ?
 C45 Si1 C46 106.1(4) . . ?
 C45 Si1 C47 106.7(4) . . ?
 C46 Si1 Mg1 87.3(2) . . ?
 C46 Si1 C47 106.8(4) . . ?
 C47 Si1 Mg1 149.5(2) . . ?
 N3 Si2 Mg1 33.42(19) . . ?
 N3 Si2 C48 114.7(3) . . ?
 N3 Si2 C49 112.6(4) . . ?
 N3 Si2 C50 110.7(3) . . ?
 C48 Si2 Mg1 132.2(3) . . ?
 C49 Si2 Mg1 117.7(3) . . ?
 C49 Si2 C48 107.6(5) . . ?
 C50 Si2 Mg1 77.9(2) . . ?
 C50 Si2 C48 105.0(4) . . ?
 C50 Si2 C49 105.5(4) . . ?
 Si1 Mg1 Si2 58.06(7) . . ?
 O1 Mg1 Si1 89.69(16) . . ?
 O1 Mg1 Si2 145.53(17) . . ?
 O1 Mg1 N1 96.2(2) . . ?
 O1 Mg1 N2 100.9(2) . . ?
 O1 Mg1 N3 119.6(2) . . ?
 O1 Mg1 C1 23.84(18) . . ?
 O1 Mg1 C9 98.8(2) . . ?
 N1 Mg1 Si1 115.81(18) . . ?
 N1 Mg1 Si2 108.17(18) . . ?
 N1 Mg1 C1 78.2(2) . . ?
 N1 Mg1 C9 54.8(2) . . ?
 N2 Mg1 Si1 160.9(2) . . ?
 N2 Mg1 Si2 107.25(17) . . ?
 N2 Mg1 N1 79.1(2) . . ?
 N2 Mg1 C1 82.3(2) . . ?
 N2 Mg1 C9 24.4(2) . . ?
 N3 Mg1 Si1 30.10(15) . . ?
 N3 Mg1 Si2 28.30(15) . . ?
 N3 Mg1 N1 111.9(3) . . ?
 N3 Mg1 N2 135.3(2) . . ?
 N3 Mg1 C1 141.5(2) . . ?
 N3 Mg1 C9 141.3(2) . . ?
 C1 Mg1 Si1 111.50(15) . . ?
 C1 Mg1 Si2 169.22(16) . . ?
 C1 Mg1 C9 75.74(19) . . ?
 C9 Mg1 Si1 167.80(18) . . ?
 C9 Mg1 Si2 115.02(15) . . ?
 C1 O1 Mg1 119.9(4) . . ?
 C9 O2 C10 103.7(5) . . ?
 C7 N1 Mg1 103.9(4) . . ?
 C8 N1 Mg1 110.7(4) . . ?
 C8 N1 C7 109.5(5) . . ?
 C8 N1 C18 113.8(5) . . ?
 C18 N1 Mg1 107.8(4) . . ?
 C18 N1 C7 110.8(5) . . ?
 C9 N2 Mg1 112.1(5) . . ?
 C9 N2 C11 106.8(6) . . ?
 C11 N2 Mg1 137.9(5) . . ?
 Si1 N3 Mg1 114.5(3) . . ?
 Si2 N3 Si1 126.0(3) . . ?
 Si2 N3 Mg1 118.3(3) . . ?
 O1 C1 Mg1 36.3(3) . . ?
 O1 C1 C2 122.3(6) . . ?
 O1 C1 C6 119.8(7) . . ?
 C2 C1 Mg1 143.9(5) . . ?
 C2 C1 C6 117.8(7) . . ?
 C6 C1 Mg1 91.8(4) . . ?
 C1 C2 C26 119.3(6) . . ?
 C3 C2 C1 118.0(6) . . ?
 C3 C2 C26 122.3(6) . . ?
 C2 C3 H3 118.4 . . ?
 C4 C3 C2 123.2(7) . . ?
 C4 C3 H3 118.4 . . ?
 C3 C4 C25 121.6(7) . . ?
 C5 C4 C3 117.5(7) . . ?
 C5 C4 C25 120.9(6) . . ?
 C4 C5 H5 119.5 . . ?
 C6 C5 C4 121.1(7) . . ?
 C6 C5 H5 119.5 . . ?
 C1 C6 C7 119.0(7) . . ?
 C5 C6 C1 120.8(7) . . ?
 C5 C6 C7 120.2(7) . . ?
 N1 C7 C6 114.2(6) . . ?
 N1 C7 H7A 108.7 . . ?
 N1 C7 H7B 108.7 . . ?
 C6 C7 H7A 108.7 . . ?
 C6 C7 H7B 108.7 . . ?
 H7A C7 H7B 107.6 . . ?
 N1 C8 H8A 110.1 . . ?
 N1 C8 H8B 110.1 . . ?
 N1 C8 C9 108.0(5) . . ?
 H8A C8 H8B 108.4 . . ?
 C9 C8 H8A 110.1 . . ?
 C9 C8 H8B 110.1 . . ?
 O2 C9 Mg1 155.6(5) . . ?
 O2 C9 C8 117.6(6) . . ?
 N2 C9 Mg1 43.4(4) . . ?
 N2 C9 O2 118.8(7) . . ?
 N2 C9 C8 123.6(7) . . ?
 C8 C9 Mg1 83.0(4) . . ?
 O2 C10 H10A 110.9 . . ?
 O2 C10 H10B 110.9 . . ?
 O2 C10 C11 104.3(6) . . ?
 H10A C10 H10B 108.9 . . ?
 C11 C10 H10A 110.9 . . ?
 C11 C10 H10B 110.9 . . ?
 N2 C11 C10 101.7(6) . . ?
 N2 C11 H11 110.2 . . ?
 N2 C11 C12 110.7(6) . . ?
 C10 C11 H11 110.2 . . ?
 C12 C11 C10 113.6(6) . . ?
 C12 C11 H11 110.2 . . ?
 C13 C12 C11 121.0(7) . . ?
 C13 C12 C17 118.9(7) . . ?
 C17 C12 C11 120.1(7) . . ?
 C12 C13 H13 119.6 . . ?
 C12 C13 C14 120.7(8) . . ?
 C14 C13 H13 119.6 . . ?
 C13 C14 H14 119.8 . . ?
 C15 C14 C13 120.3(9) . . ?
 C15 C14 H14 119.8 . . ?
 C14 C15 H15 120.1 . . ?
 C14 C15 C16 119.9(8) . . ?
 C16 C15 H15 120.1 . . ?
 C15 C16 H16 119.7 . . ?
 C15 C16 C17 120.5(8) . . ?
 C17 C16 H16 119.7 . . ?
 C12 C17 H17 120.2 . . ?
 C16 C17 C12 119.6(8) . . ?
 C16 C17 H17 120.2 . . ?
 N1 C18 H18A 108.0 . . ?
 N1 C18 H18B 108.0 . . ?
 N1 C18 C19 117.0(6) . . ?
 H18A C18 H18B 107.3 . . ?
 C19 C18 H18A 108.0 . . ?
 C19 C18 H18B 108.0 . . ?
 C20 C19 C18 121.2(7) . . ?
 C20 C19 C24 117.5(8) . . ?
 C24 C19 C18 121.1(7) . . ?
 C19 C20 H20 119.4 . . ?
 C21 C20 C19 121.1(8) . . ?
 C21 C20 H20 119.4 . . ?
 C20 C21 H21 119.4 . . ?
 C20 C21 C22 121.2(8) . . ?
 C22 C21 H21 119.4 . . ?
 C21 C22 H22 120.8 . . ?
 C21 C22 C23 118.3(8) . . ?
 C23 C22 H22 120.8 . . ?
 C22 C23 H23 119.9 . . ?
 C24 C23 C22 120.1(8) . . ?
 C24 C23 H23 119.9 . . ?
 C19 C24 H24 119.2 . . ?
 C23 C24 C19 121.6(7) . . ?
 C23 C24 H24 119.2 . . ?
 C4 C25 H25A 109.5 . . ?
 C4 C25 H25B 109.5 . . ?
 C4 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C2 C26 C33 111.9(6) . . ?
 C2 C26 C39 113.5(6) . . ?
 C27 C26 C2 105.3(5) . . ?
 C27 C26 C33 111.8(6) . . ?
 C27 C26 C39 112.9(6) . . ?
 C33 C26 C39 101.6(5) . . ?
 C28 C27 C26 119.8(6) . . ?
 C32 C27 C26 123.8(7) . . ?
 C32 C27 C28 116.4(7) . . ?
 C27 C28 H28 119.9 . . ?
 C29 C28 C27 120.1(7) . . ?
 C29 C28 H28 119.9 . . ?
 C28 C29 H29 118.8 . . ?
 C30 C29 C28 122.4(8) . . ?
 C30 C29 H29 118.8 . . ?
 C29 C30 H30 120.8 . . ?
 C29 C30 C31 118.4(7) . . ?
 C31 C30 H30 120.8 . . ?
 C30 C31 H31 120.1 . . ?
 C30 C31 C32 119.7(7) . . ?
 C32 C31 H31 120.1 . . ?
 C27 C32 C31 122.7(7) . . ?
 C27 C32 H32 118.7 . . ?
 C31 C32 H32 118.7 . . ?
 C34 C33 C26 118.1(7) . . ?
 C38 C33 C26 123.1(7) . . ?
 C38 C33 C34 118.2(7) . . ?
 C33 C34 H34 119.4 . . ?
 C33 C34 C35 121.3(8) . . ?
 C35 C34 H34 119.4 . . ?
 C34 C35 H35 120.3 . . ?
 C36 C35 C34 119.4(8) . . ?
 C36 C35 H35 120.3 . . ?
 C35 C36 H36 120.2 . . ?
 C37 C36 C35 119.6(7) . . ?
 C37 C36 H36 120.2 . . ?
 C36 C37 H37 119.7 . . ?
 C36 C37 C38 120.6(9) . . ?
 C38 C37 H37 119.7 . . ?
 C33 C38 C37 120.9(8) . . ?
 C33 C38 H38 119.5 . . ?
 C37 C38 H38 119.5 . . ?
 C40 C39 C26 123.4(6) . . ?
 C40 C39 C44 117.9(7) . . ?
 C44 C39 C26 118.6(7) . . ?
 C39 C40 H40 119.6 . . ?
 C39 C40 C41 120.9(7) . . ?
 C41 C40 H40 119.6 . . ?
 C40 C41 H41 119.3 . . ?
 C42 C41 C40 121.4(8) . . ?
 C42 C41 H41 119.3 . . ?
 C41 C42 H42 120.6 . . ?
 C43 C42 C41 118.8(7) . . ?
 C43 C42 H42 120.6 . . ?
 C42 C43 H43 119.6 . . ?
 C42 C43 C44 120.7(8) . . ?
 C44 C43 H43 119.6 . . ?
 C39 C44 H44 119.8 . . ?
 C43 C44 C39 120.3(8) . . ?
 C43 C44 H44 119.8 . . ?
 Si1 C45 H45A 109.5 . . ?
 Si1 C45 H45B 109.5 . . ?
 Si1 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 Si1 C46 H46A 109.5 . . ?
 Si1 C46 H46B 109.5 . . ?
 Si1 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 Si1 C47 H47A 109.5 . . ?
 Si1 C47 H47B 109.5 . . ?
 Si1 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 Si2 C48 H48A 109.5 . . ?
 Si2 C48 H48B 109.5 . . ?
 Si2 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 109.5 . . ?
 Si2 C49 H49A 109.5 . . ?
 Si2 C49 H49B 109.5 . . ?
 Si2 C49 H49C 109.5 . . ?
 H49A C49 H49B 109.5 . . ?
 H49A C49 H49C 109.5 . . ?
 H49B C49 H49C 109.5 . . ?
 Si2 C50 H50A 109.5 . . ?
 Si2 C50 H50B 109.5 . . ?
 Si2 C50 H50C 109.5 . . ?
 H50A C50 H50B 109.5 . . ?
 H50A C50 H50C 109.5 . . ?
 H50B C50 H50C 109.5 . . ?
 C52 C51 H51 120.3 2_556 . ?
 C52 C51 H51 120.3 . . ?
 C52 C51 C52 119.4(17) 2_556 . ?
 C51 C52 H52 120.1 . . ?
 C53 C52 C51 119.9(14) . . ?
 C53 C52 H52 120.1 . . ?
 C52 C53 H53 119.2 . . ?
 C52 C53 C54 121.6(12) . . ?
 C54 C53 H53 119.2 . . ?
 C53 C54 C53 117.6(13) 2_556 . ?
 C53 C54 C55 121.2(7) 2_556 . ?
 C53 C54 C55 121.2(7) . . ?
 C54 C55 H55A 109.5 . . ?
 C54 C55 H55B 109.5 . . ?
 C54 C55 H55C 109.5 . . ?
 H55A C55 H55B 109.5 . . ?
 H55A C55 H55C 109.5 . . ?
 H55B C55 H55C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Mg1 Si1 N3 Si2 -167.2(7) . . . . ?
 Mg1 Si2 N3 Si1 166.8(7) . . . . ?
 Mg1 O1 C1 C2 138.9(5) . . . . ?
 Mg1 O1 C1 C6 -44.0(8) . . . . ?
 Mg1 N1 C7 C6 -56.3(6) . . . . ?
 Mg1 N1 C8 C9 20.3(6) . . . . ?
 Mg1 N1 C18 C19 -167.5(5) . . . . ?
 Mg1 N2 C9 O2 -158.6(4) . . . . ?
 Mg1 N2 C9 C8 23.7(8) . . . . ?
 Mg1 N2 C11 C10 140.8(6) . . . . ?
 Mg1 N2 C11 C12 -98.2(7) . . . . ?
 Mg1 C1 C2 C3 -127.2(7) . . . . ?
 Mg1 C1 C2 C26 45.6(10) . . . . ?
 Mg1 C1 C6 C5 146.1(6) . . . . ?
 Mg1 C1 C6 C7 -36.2(6) . . . . ?
 O1 C1 C2 C3 -168.5(6) . . . . ?
 O1 C1 C2 C26 4.3(10) . . . . ?
 O1 C1 C6 C5 170.4(6) . . . . ?
 O1 C1 C6 C7 -11.9(9) . . . . ?
 O2 C10 C11 N2 21.2(6) . . . . ?
 O2 C10 C11 C12 -97.8(7) . . . . ?
 N1 C8 C9 Mg1 -14.6(5) . . . . ?
 N1 C8 C9 O2 151.6(5) . . . . ?
 N1 C8 C9 N2 -30.8(9) . . . . ?
 N1 C18 C19 C20 -98.6(8) . . . . ?
 N1 C18 C19 C24 86.0(9) . . . . ?
 N2 C11 C12 C13 121.9(8) . . . . ?
 N2 C11 C12 C17 -55.8(9) . . . . ?
 C1 C2 C3 C4 -6.4(10) . . . . ?
 C1 C2 C26 C27 -73.2(8) . . . . ?
 C1 C2 C26 C33 165.1(6) . . . . ?
 C1 C2 C26 C39 50.8(8) . . . . ?
 C1 C6 C7 N1 71.8(8) . . . . ?
 C2 C1 C6 C5 -12.3(9) . . . . ?
 C2 C1 C6 C7 165.3(6) . . . . ?
 C2 C3 C4 C5 -4.0(10) . . . . ?
 C2 C3 C4 C25 175.7(6) . . . . ?
 C2 C26 C27 C28 -69.3(8) . . . . ?
 C2 C26 C27 C32 109.5(7) . . . . ?
 C2 C26 C33 C34 -52.6(8) . . . . ?
 C2 C26 C33 C38 136.3(6) . . . . ?
 C2 C26 C39 C40 13.5(9) . . . . ?
 C2 C26 C39 C44 -171.1(6) . . . . ?
 C3 C2 C26 C27 99.3(7) . . . . ?
 C3 C2 C26 C33 -22.4(9) . . . . ?
 C3 C2 C26 C39 -136.6(6) . . . . ?
 C3 C4 C5 C6 6.3(10) . . . . ?
 C4 C5 C6 C1 1.9(10) . . . . ?
 C4 C5 C6 C7 -175.8(6) . . . . ?
 C5 C6 C7 N1 -110.5(7) . . . . ?
 C6 C1 C2 C3 14.3(9) . . . . ?
 C6 C1 C2 C26 -172.9(6) . . . . ?
 C7 N1 C8 C9 -93.6(6) . . . . ?
 C7 N1 C18 C19 -54.5(8) . . . . ?
 C8 N1 C7 C6 61.9(7) . . . . ?
 C8 N1 C18 C19 69.4(8) . . . . ?
 C9 O2 C10 C11 -18.8(6) . . . . ?
 C9 N2 C11 C10 -16.3(7) . . . . ?
 C9 N2 C11 C12 104.8(7) . . . . ?
 C10 O2 C9 Mg1 -27.8(13) . . . . ?
 C10 O2 C9 N2 9.5(8) . . . . ?
 C10 O2 C9 C8 -172.7(6) . . . . ?
 C10 C11 C12 C13 -124.4(8) . . . . ?
 C10 C11 C12 C17 57.9(10) . . . . ?
 C11 N2 C9 Mg1 163.6(7) . . . . ?
 C11 N2 C9 O2 4.9(8) . . . . ?
 C11 N2 C9 C8 -172.7(6) . . . . ?
 C11 C12 C13 C14 179.6(8) . . . . ?
 C11 C12 C17 C16 -179.8(7) . . . . ?
 C12 C13 C14 C15 1.0(14) . . . . ?
 C13 C12 C17 C16 2.4(12) . . . . ?
 C13 C14 C15 C16 1.0(14) . . . . ?
 C14 C15 C16 C17 -1.3(14) . . . . ?
 C15 C16 C17 C12 -0.4(13) . . . . ?
 C17 C12 C13 C14 -2.7(13) . . . . ?
 C18 N1 C7 C6 -171.8(6) . . . . ?
 C18 N1 C8 C9 141.9(6) . . . . ?
 C18 C19 C20 C21 -176.5(8) . . . . ?
 C18 C19 C24 C23 175.8(7) . . . . ?
 C19 C20 C21 C22 0.3(14) . . . . ?
 C20 C19 C24 C23 0.2(12) . . . . ?
 C20 C21 C22 C23 0.9(14) . . . . ?
 C21 C22 C23 C24 -1.6(13) . . . . ?
 C22 C23 C24 C19 1.1(13) . . . . ?
 C24 C19 C20 C21 -0.9(12) . . . . ?
 C25 C4 C5 C6 -173.4(6) . . . . ?
 C26 C2 C3 C4 -179.0(6) . . . . ?
 C26 C27 C28 C29 -177.3(6) . . . . ?
 C26 C27 C32 C31 177.4(7) . . . . ?
 C26 C33 C34 C35 -172.2(6) . . . . ?
 C26 C33 C38 C37 171.4(6) . . . . ?
 C26 C39 C40 C41 177.7(6) . . . . ?
 C26 C39 C44 C43 -179.3(6) . . . . ?
 C27 C26 C33 C34 -170.5(5) . . . . ?
 C27 C26 C33 C38 18.4(9) . . . . ?
 C27 C26 C39 C40 133.3(7) . . . . ?
 C27 C26 C39 C44 -51.3(8) . . . . ?
 C27 C28 C29 C30 0.0(11) . . . . ?
 C28 C27 C32 C31 -3.7(10) . . . . ?
 C28 C29 C30 C31 -4.1(11) . . . . ?
 C29 C30 C31 C32 4.2(11) . . . . ?
 C30 C31 C32 C27 -0.3(11) . . . . ?
 C32 C27 C28 C29 3.8(10) . . . . ?
 C33 C26 C27 C28 52.4(8) . . . . ?
 C33 C26 C27 C32 -128.7(7) . . . . ?
 C33 C26 C39 C40 -106.8(7) . . . . ?
 C33 C26 C39 C44 68.6(8) . . . . ?
 C33 C34 C35 C36 -0.1(10) . . . . ?
 C34 C33 C38 C37 0.4(10) . . . . ?
 C34 C35 C36 C37 1.2(11) . . . . ?
 C35 C36 C37 C38 -1.5(11) . . . . ?
 C36 C37 C38 C33 0.7(11) . . . . ?
 C38 C33 C34 C35 -0.7(10) . . . . ?
 C39 C26 C27 C28 166.3(6) . . . . ?
 C39 C26 C27 C32 -14.8(9) . . . . ?
 C39 C26 C33 C34 68.8(7) . . . . ?
 C39 C26 C33 C38 -102.3(7) . . . . ?
 C39 C40 C41 C42 0.0(11) . . . . ?
 C40 C39 C44 C43 -3.6(10) . . . . ?
 C40 C41 C42 C43 -1.0(12) . . . . ?
 C41 C42 C43 C44 -0.3(12) . . . . ?
 C42 C43 C44 C39 2.7(11) . . . . ?
 C44 C39 C40 C41 2.3(10) . . . . ?
 C45 Si1 N3 Si2 -101.6(5) . . . . ?
 C45 Si1 N3 Mg1 65.6(4) . . . . ?
 C46 Si1 N3 Si2 140.5(5) . . . . ?
 C46 Si1 N3 Mg1 -52.3(5) . . . . ?
 C47 Si1 N3 Si2 19.9(6) . . . . ?
 C47 Si1 N3 Mg1 -173.0(4) . . . . ?
 C48 Si2 N3 Si1 -63.2(6) . . . . ?
 C48 Si2 N3 Mg1 130.1(4) . . . . ?
 C49 Si2 N3 Si1 60.3(6) . . . . ?
 C49 Si2 N3 Mg1 -106.4(5) . . . . ?
 C50 Si2 N3 Si1 178.2(5) . . . . ?
 C50 Si2 N3 Mg1 11.4(5) . . . . ?
 C51 C52 C53 C54 -0.2(14) . . . . ?
 C52 C51 C52 C53 0.1(7) 2_556 . . . ?
 C52 C53 C54 C53 0.1(7) . . . 2_556 ?
 C52 C53 C54 C55 -179.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#===========================================================================end

data_dm16274

#TrackingRef '- complex 6.cif'  

_audit_creation_date              2016-05-12
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C50 H57 Mg N3 O2 Si2, C3.5 H4'
_chemical_formula_sum             'C53.50 H61 Mg N3 O2 Si2'
_chemical_formula_weight          858.54
_chemical_absolute_configuration  rmad
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            5
_space_group_name_H-M_alt         'C 1 2 1'
_space_group_name_Hall            'C 2y'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'

_cell_length_a                    22.162(3)
_cell_length_b                    11.2330(13)
_cell_length_c                    19.873(3)
_cell_angle_alpha                 90
_cell_angle_beta                  98.551(5)
_cell_angle_gamma                 90
_cell_volume                      4892.2(12)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     2783
_cell_measurement_temperature     130
_cell_measurement_theta_max       22.89
_cell_measurement_theta_min       2.22
_shelx_estimated_absorpt_T_max    0.994
_shelx_estimated_absorpt_T_min    0.981
_exptl_absorpt_coefficient_mu     0.128
_exptl_absorpt_correction_T_max   0.7461
_exptl_absorpt_correction_T_min   0.6613
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0540 before and 0.0424 after correction.
The Ratio of minimum to maximum transmission is 0.8863.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'colourless'
_exptl_crystal_density_diffrn     1.166
_exptl_crystal_density_meas       .
_exptl_crystal_density_method     ?
_exptl_crystal_description        'block'
_exptl_crystal_F_000              1836
_exptl_crystal_size_max           0.15
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.05
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0764
_diffrn_reflns_av_unetI/netI      0.1230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max        31
_diffrn_reflns_limit_h_min        -31
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_number             24531
_diffrn_reflns_point_group_measured_fraction_full 0.830
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full         26.000
_diffrn_reflns_theta_max          30.386
_diffrn_reflns_theta_min          1.858
_diffrn_ambient_temperature       130
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_radiation_monochromator   'graphite'
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    ?
_diffrn_standards_number          0
_reflns_Friedel_coverage          0.540
_reflns_Friedel_fraction_full     0.641
_reflns_Friedel_fraction_max      0.588
_reflns_number_gt                 6590
_reflns_number_total              11794
_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.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection        ?
_computing_data_reduction         'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max          0.274
_refine_diff_density_min          -0.418
_refine_diff_density_rms          0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 1626 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.10(9)
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    0.941
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      564
_refine_ls_number_reflns          11794
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.1342
_refine_ls_R_factor_gt            0.0497
_refine_ls_restrained_S_all       0.941
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0345P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0805
_refine_ls_wR_factor_ref          0.1039
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H51A(0.5) H51B(0.5) H51C(0.5)
3.a Ternary CH refined with riding coordinates:
 C18(H18)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C17(H17A,H17B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C53(H53), C54(H54), C55(H55)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
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 0.81380(5) 0.68912(9) 0.34965(5) 0.0282(2) Uani 1 1 d . . . . .
 Si2 Si 0.68966(5) 0.66275(10) 0.39555(5) 0.0310(3) Uani 1 1 d . . . . .
 Mg1 Mg 0.71582(5) 0.53608(11) 0.26084(5) 0.0237(3) Uani 1 1 d . . . . .
 O1 O 0.77736(10) 0.4747(2) 0.21203(10) 0.0230(5) Uani 1 1 d . . . . .
 O2 O 0.57673(11) 0.3569(2) 0.14184(11) 0.0305(6) Uani 1 1 d . . . . .
 N1 N 0.64450(13) 0.4117(3) 0.23219(13) 0.0234(7) Uani 1 1 d . . . . .
 N2 N 0.66233(13) 0.6287(3) 0.17361(13) 0.0243(7) Uani 1 1 d . . . . .
 N3 N 0.73895(12) 0.6453(3) 0.33861(13) 0.0261(7) Uani 1 1 d . . . . .
 C1 C 0.76199(15) 0.4327(3) 0.14976(16) 0.0219(8) Uani 1 1 d . . . . .
 C2 C 0.78865(15) 0.3273(3) 0.12783(16) 0.0216(7) Uani 1 1 d . . . . .
 C3 C 0.76164(15) 0.2770(3) 0.06622(15) 0.0234(8) Uani 1 1 d . . . . .
 H3 H 0.7765 0.2024 0.0532 0.028 Uiso 1 1 calc R . . . .
 C4 C 0.71392(15) 0.3307(3) 0.02292(16) 0.0241(8) Uani 1 1 d . . . . .
 C5 C 0.69573(16) 0.4421(3) 0.04108(16) 0.0251(8) Uani 1 1 d . . . . .
 H5 H 0.6662 0.4841 0.0104 0.030 Uiso 1 1 calc R . . . .
 C6 C 0.71889(15) 0.4946(3) 0.10225(16) 0.0227(8) Uani 1 1 d . . . . .
 C7 C 0.70229(16) 0.6194(3) 0.11935(16) 0.0240(8) Uani 1 1 d . . . . .
 H7A H 0.7403 0.6644 0.1342 0.029 Uiso 1 1 calc R . . . .
 H7B H 0.6812 0.6578 0.0775 0.029 Uiso 1 1 calc R . . . .
 C8 C 0.65485(17) 0.7549(3) 0.19326(17) 0.0293(8) Uani 1 1 d . . . . .
 H8A H 0.6950 0.7841 0.2158 0.035 Uiso 1 1 calc R . . . .
 H8B H 0.6268 0.7567 0.2276 0.035 Uiso 1 1 calc R . . . .
 C9 C 0.63134(17) 0.8415(3) 0.13787(16) 0.0275(8) Uani 1 1 d . . . . .
 C10 C 0.56997(18) 0.8733(4) 0.12551(18) 0.0380(10) Uani 1 1 d . . . . .
 H10 H 0.5419 0.8369 0.1510 0.046 Uiso 1 1 calc R . . . .
 C11 C 0.5494(2) 0.9574(4) 0.0765(2) 0.0483(12) Uani 1 1 d . . . . .
 H11 H 0.5074 0.9780 0.0684 0.058 Uiso 1 1 calc R . . . .
 C12 C 0.5893(2) 1.0114(4) 0.0393(2) 0.0461(12) Uani 1 1 d . . . . .
 H12 H 0.5750 1.0693 0.0058 0.055 Uiso 1 1 calc R . . . .
 C13 C 0.6501(2) 0.9808(4) 0.0508(2) 0.0421(11) Uani 1 1 d . . . . .
 H13 H 0.6778 1.0170 0.0249 0.051 Uiso 1 1 calc R . . . .
 C14 C 0.67092(18) 0.8978(3) 0.09993(18) 0.0340(9) Uani 1 1 d . . . . .
 H14 H 0.7131 0.8786 0.1080 0.041 Uiso 1 1 calc R . . . .
 C15 C 0.60410(15) 0.5660(3) 0.15133(17) 0.0275(8) Uani 1 1 d . . . . .
 H15A H 0.5947 0.5663 0.1010 0.033 Uiso 1 1 calc R . . . .
 H15B H 0.5704 0.6065 0.1698 0.033 Uiso 1 1 calc R . . . .
 C16 C 0.61052(16) 0.4409(3) 0.17710(18) 0.0263(8) Uani 1 1 d . . . . .
 C17 C 0.59898(17) 0.2448(3) 0.17467(18) 0.0330(9) Uani 1 1 d . . . . .
 H17A H 0.6275 0.2041 0.1484 0.040 Uiso 1 1 calc R . . . .
 H17B H 0.5647 0.1905 0.1795 0.040 Uiso 1 1 calc R . . . .
 C18 C 0.63184(17) 0.2849(3) 0.24480(17) 0.0296(9) Uani 1 1 d . . . . .
 H18 H 0.6709 0.2401 0.2569 0.036 Uiso 1 1 calc R . . . .
 C19 C 0.59285(17) 0.2732(3) 0.30142(18) 0.0309(9) Uani 1 1 d . . . . .
 C20 C 0.61277(19) 0.2069(4) 0.35859(19) 0.0418(11) Uani 1 1 d . . . . .
 H20 H 0.6517 0.1696 0.3631 0.050 Uiso 1 1 calc R . . . .
 C21 C 0.5768(2) 0.1934(5) 0.4100(2) 0.0554(13) Uani 1 1 d . . . . .
 H21 H 0.5906 0.1462 0.4490 0.067 Uiso 1 1 calc R . . . .
 C22 C 0.5212(2) 0.2490(5) 0.4038(2) 0.0550(14) Uani 1 1 d . . . . .
 H22 H 0.4964 0.2401 0.4386 0.066 Uiso 1 1 calc R . . . .
 C23 C 0.50070(19) 0.3180(5) 0.3473(2) 0.0497(12) Uani 1 1 d . . . . .
 H23 H 0.4624 0.3574 0.3436 0.060 Uiso 1 1 calc R . . . .
 C24 C 0.53652(17) 0.3291(4) 0.29600(19) 0.0369(10) Uani 1 1 d . . . . .
 H24 H 0.5224 0.3754 0.2568 0.044 Uiso 1 1 calc R . . . .
 C25 C 0.68326(16) 0.2687(3) -0.04069(16) 0.0314(9) Uani 1 1 d . . . . .
 H25A H 0.7026 0.1912 -0.0450 0.047 Uiso 1 1 calc GR . . . .
 H25B H 0.6874 0.3177 -0.0806 0.047 Uiso 1 1 calc GR . . . .
 H25C H 0.6399 0.2572 -0.0377 0.047 Uiso 1 1 calc GR . . . .
 C26 C 0.84044(15) 0.2652(3) 0.17540(16) 0.0225(8) Uani 1 1 d . . . . .
 C27 C 0.89300(15) 0.3513(3) 0.20494(16) 0.0242(8) Uani 1 1 d . . . . .
 C28 C 0.89980(16) 0.4651(3) 0.17955(18) 0.0299(9) Uani 1 1 d . . . . .
 H28 H 0.8705 0.4945 0.1436 0.036 Uiso 1 1 calc R . . . .
 C29 C 0.94879(17) 0.5363(4) 0.20593(19) 0.0369(9) Uani 1 1 d . . . . .
 H29 H 0.9527 0.6138 0.1879 0.044 Uiso 1 1 calc R . . . .
 C30 C 0.99187(18) 0.4958(4) 0.2581(2) 0.0411(11) Uani 1 1 d . . . . .
 H30 H 1.0247 0.5458 0.2769 0.049 Uiso 1 1 calc R . . . .
 C31 C 0.98709(17) 0.3829(4) 0.28276(19) 0.0376(10) Uani 1 1 d . . . . .
 H31 H 1.0170 0.3540 0.3182 0.045 Uiso 1 1 calc R . . . .
 C32 C 0.93814(16) 0.3100(4) 0.25574(17) 0.0302(9) Uani 1 1 d . . . . .
 H32 H 0.9357 0.2311 0.2724 0.036 Uiso 1 1 calc R . . . .
 C33 C 0.87536(15) 0.1747(3) 0.13702(16) 0.0265(8) Uani 1 1 d . . . . .
 C34 C 0.89771(15) 0.2126(4) 0.07818(16) 0.0293(9) Uani 1 1 d . . . . .
 H34 H 0.8870 0.2893 0.0600 0.035 Uiso 1 1 calc R . . . .
 C35 C 0.93520(16) 0.1396(4) 0.04628(19) 0.0370(10) Uani 1 1 d . . . . .
 H35 H 0.9502 0.1668 0.0066 0.044 Uiso 1 1 calc R . . . .
 C36 C 0.95090(17) 0.0274(4) 0.0717(2) 0.0426(11) Uani 1 1 d . . . . .
 H36 H 0.9765 -0.0226 0.0497 0.051 Uiso 1 1 calc R . . . .
 C37 C 0.92900(17) -0.0112(4) 0.1296(2) 0.0381(10) Uani 1 1 d . . . . .
 H37 H 0.9394 -0.0883 0.1473 0.046 Uiso 1 1 calc R . . . .
 C38 C 0.89181(16) 0.0625(3) 0.16218(18) 0.0304(9) Uani 1 1 d . . . . .
 H38 H 0.8775 0.0354 0.2022 0.037 Uiso 1 1 calc R . . . .
 C39 C 0.80981(15) 0.2050(3) 0.23095(16) 0.0244(8) Uani 1 1 d . . . . .
 C40 C 0.77101(17) 0.1088(3) 0.21406(19) 0.0302(9) Uani 1 1 d . . . . .
 H40 H 0.7625 0.0838 0.1680 0.036 Uiso 1 1 calc R . . . .
 C41 C 0.74465(17) 0.0488(4) 0.2629(2) 0.0345(9) Uani 1 1 d . . . . .
 H41 H 0.7191 -0.0179 0.2503 0.041 Uiso 1 1 calc R . . . .
 C42 C 0.75510(18) 0.0851(4) 0.3299(2) 0.0362(10) Uani 1 1 d . . . . .
 H42 H 0.7384 0.0418 0.3639 0.043 Uiso 1 1 calc R . . . .
 C43 C 0.79034(17) 0.1858(4) 0.34697(17) 0.0353(9) Uani 1 1 d . . . . .
 H43 H 0.7960 0.2143 0.3925 0.042 Uiso 1 1 calc R . . . .
 C44 C 0.81730(16) 0.2449(3) 0.29797(17) 0.0282(8) Uani 1 1 d . . . . .
 H44 H 0.8413 0.3138 0.3103 0.034 Uiso 1 1 calc R . . . .
 C45 C 0.86671(18) 0.5609(4) 0.3731(2) 0.0428(11) Uani 1 1 d . . . . .
 H45A H 0.8564 0.5224 0.4142 0.064 Uiso 1 1 calc GR . . . .
 H45B H 0.9088 0.5899 0.3818 0.064 Uiso 1 1 calc GR . . . .
 H45C H 0.8625 0.5033 0.3357 0.064 Uiso 1 1 calc GR . . . .
 C46 C 0.83423(17) 0.7510(4) 0.26824(18) 0.0365(10) Uani 1 1 d . . . . .
 H46A H 0.8243 0.6924 0.2317 0.055 Uiso 1 1 calc GR . . . .
 H46B H 0.8780 0.7686 0.2741 0.055 Uiso 1 1 calc GR . . . .
 H46C H 0.8111 0.8242 0.2564 0.055 Uiso 1 1 calc GR . . . .
 C47 C 0.83417(18) 0.8060(4) 0.41651(19) 0.0382(10) Uani 1 1 d . . . . .
 H47A H 0.8134 0.8807 0.4017 0.057 Uiso 1 1 calc GR . . . .
 H47B H 0.8784 0.8187 0.4236 0.057 Uiso 1 1 calc GR . . . .
 H47C H 0.8213 0.7799 0.4592 0.057 Uiso 1 1 calc GR . . . .
 C48 C 0.6730(2) 0.8215(4) 0.4144(2) 0.0526(12) Uani 1 1 d . . . . .
 H48A H 0.7104 0.8601 0.4365 0.079 Uiso 1 1 calc GR . . . .
 H48B H 0.6420 0.8244 0.4448 0.079 Uiso 1 1 calc GR . . . .
 H48C H 0.6579 0.8630 0.3719 0.079 Uiso 1 1 calc GR . . . .
 C49 C 0.7162(2) 0.5862(5) 0.4777(2) 0.0614(15) Uani 1 1 d . . . . .
 H49A H 0.7244 0.5022 0.4690 0.092 Uiso 1 1 calc GR . . . .
 H49B H 0.6846 0.5917 0.5071 0.092 Uiso 1 1 calc GR . . . .
 H49C H 0.7536 0.6242 0.5001 0.092 Uiso 1 1 calc GR . . . .
 C50 C 0.61329(19) 0.5971(4) 0.3621(2) 0.0473(12) Uani 1 1 d . . . . .
 H50A H 0.5988 0.6296 0.3168 0.071 Uiso 1 1 calc GR . . . .
 H50B H 0.5841 0.6170 0.3929 0.071 Uiso 1 1 calc GR . . . .
 H50C H 0.6170 0.5104 0.3591 0.071 Uiso 1 1 calc GR . . . .
 C51 C 0.5000 0.9239(7) 0.5000 0.085(3) Uani 1 2 d S T P . .
 H51A H 0.5081 0.9530 0.5470 0.128 Uiso 0.5 1 calc GR . . A -1
 H51B H 0.4601 0.9530 0.4783 0.128 Uiso 0.5 1 calc GR . . A -1
 H51C H 0.5318 0.9530 0.4747 0.128 Uiso 0.5 1 calc GR . . A -1
 C52 C 0.5000 0.7905(6) 0.5000 0.0471(16) Uani 1 2 d S T P . .
 C53 C 0.5428(2) 0.7264(5) 0.5440(2) 0.0551(13) Uani 1 1 d . . . . .
 H53 H 0.5725 0.7680 0.5746 0.066 Uiso 1 1 calc R . . . .
 C54 C 0.5428(3) 0.6053(6) 0.5440(3) 0.0744(18) Uani 1 1 d . . . . .
 H54 H 0.5724 0.5630 0.5744 0.089 Uiso 1 1 calc R . . . .
 C55 C 0.5000 0.5441(8) 0.5000 0.091(3) Uani 1 2 d S T P . .
 H55 H 0.5000 0.4595 0.5000 0.110 Uiso 1 2 calc RS T P . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Si1 Mg1 3.1057(15) . ?
 Si1 N3 1.713(3) . ?
 Si1 C45 1.872(4) . ?
 Si1 C46 1.877(4) . ?
 Si1 C47 1.875(4) . ?
 Si2 Mg1 3.1604(15) . ?
 Si2 N3 1.697(3) . ?
 Si2 C48 1.870(4) . ?
 Si2 C49 1.862(4) . ?
 Si2 C50 1.875(4) . ?
 Mg1 O1 1.916(2) . ?
 Mg1 N1 2.123(3) . ?
 Mg1 N2 2.209(3) . ?
 Mg1 N3 1.980(3) . ?
 Mg1 C1 2.818(3) . ?
 Mg1 C16 2.864(4) . ?
 O1 C1 1.321(4) . ?
 O2 C16 1.336(4) . ?
 O2 C17 1.469(4) . ?
 N1 C16 1.276(4) . ?
 N1 C18 1.480(5) . ?
 N2 C7 1.497(4) . ?
 N2 C8 1.487(4) . ?
 N2 C15 1.479(4) . ?
 C1 C2 1.420(5) . ?
 C1 C6 1.421(4) . ?
 C2 C3 1.400(4) . ?
 C2 C26 1.541(4) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.397(4) . ?
 C4 C5 1.379(5) . ?
 C4 C25 1.513(5) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.380(4) . ?
 C6 C7 1.501(5) . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C8 C9 1.503(5) . ?
 C9 C10 1.392(5) . ?
 C9 C14 1.391(5) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.385(5) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.375(6) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.377(6) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.379(5) . ?
 C14 H14 0.9500 . ?
 C15 H15A 0.9900 . ?
 C15 H15B 0.9900 . ?
 C15 C16 1.496(5) . ?
 C17 H17A 0.9900 . ?
 C17 H17B 0.9900 . ?
 C17 C18 1.541(5) . ?
 C18 H18 1.0000 . ?
 C18 C19 1.523(5) . ?
 C19 C20 1.375(5) . ?
 C19 C24 1.387(5) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.396(5) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.371(6) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.384(6) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.387(5) . ?
 C24 H24 0.9500 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 C27 1.560(5) . ?
 C26 C33 1.546(5) . ?
 C26 C39 1.536(5) . ?
 C27 C28 1.390(5) . ?
 C27 C32 1.391(5) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.387(5) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.378(5) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.369(6) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.401(5) . ?
 C32 H32 0.9500 . ?
 C33 C34 1.402(5) . ?
 C33 C38 1.384(5) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.387(5) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.383(6) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.383(6) . ?
 C37 H37 0.9500 . ?
 C37 C38 1.393(5) . ?
 C38 H38 0.9500 . ?
 C39 C40 1.390(5) . ?
 C39 C44 1.392(4) . ?
 C40 H40 0.9500 . ?
 C40 C41 1.381(5) . ?
 C41 H41 0.9500 . ?
 C41 C42 1.379(5) . ?
 C42 H42 0.9500 . ?
 C42 C43 1.388(5) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.385(5) . ?
 C44 H44 0.9500 . ?
 C45 H45A 0.9800 . ?
 C45 H45B 0.9800 . ?
 C45 H45C 0.9800 . ?
 C46 H46A 0.9800 . ?
 C46 H46B 0.9800 . ?
 C46 H46C 0.9800 . ?
 C47 H47A 0.9800 . ?
 C47 H47B 0.9800 . ?
 C47 H47C 0.9800 . ?
 C48 H48A 0.9800 . ?
 C48 H48B 0.9800 . ?
 C48 H48C 0.9800 . ?
 C49 H49A 0.9800 . ?
 C49 H49B 0.9800 . ?
 C49 H49C 0.9800 . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 0.9800 . ?
 C51 H51A 0.9800 . ?
 C51 H51B 0.9800 . ?
 C51 H51C 0.9800 . ?
 C51 C52 1.499(10) . ?
 C52 C53 1.390(6) 2_656 ?
 C52 C53 1.390(6) . ?
 C53 H53 0.9500 . ?
 C53 C54 1.361(7) . ?
 C54 H54 0.9500 . ?
 C54 C55 1.376(7) . ?
 C55 C54 1.376(7) 2_656 ?
 C55 H55 0.9500 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 N3 Si1 Mg1 35.52(10) . . ?
 N3 Si1 C45 111.69(17) . . ?
 N3 Si1 C46 110.43(15) . . ?
 N3 Si1 C47 114.75(17) . . ?
 C45 Si1 Mg1 94.30(13) . . ?
 C45 Si1 C46 106.09(19) . . ?
 C45 Si1 C47 106.63(18) . . ?
 C46 Si1 Mg1 87.30(12) . . ?
 C47 Si1 Mg1 149.85(13) . . ?
 C47 Si1 C46 106.75(18) . . ?
 N3 Si2 Mg1 33.47(10) . . ?
 N3 Si2 C48 114.20(18) . . ?
 N3 Si2 C49 112.36(18) . . ?
 N3 Si2 C50 110.78(16) . . ?
 C48 Si2 Mg1 131.75(15) . . ?
 C48 Si2 C50 104.6(2) . . ?
 C49 Si2 Mg1 117.44(16) . . ?
 C49 Si2 C48 108.1(2) . . ?
 C49 Si2 C50 106.3(2) . . ?
 C50 Si2 Mg1 78.01(13) . . ?
 Si1 Mg1 Si2 58.01(3) . . ?
 O1 Mg1 Si1 89.81(8) . . ?
 O1 Mg1 Si2 145.59(8) . . ?
 O1 Mg1 N1 100.67(11) . . ?
 O1 Mg1 N2 96.39(11) . . ?
 O1 Mg1 N3 119.80(12) . . ?
 O1 Mg1 C1 23.97(9) . . ?
 O1 Mg1 C16 98.70(10) . . ?
 N1 Mg1 Si1 161.17(9) . . ?
 N1 Mg1 Si2 107.49(9) . . ?
 N1 Mg1 N2 78.94(11) . . ?
 N1 Mg1 C1 82.02(11) . . ?
 N1 Mg1 C16 24.31(10) . . ?
 N2 Mg1 Si1 115.69(9) . . ?
 N2 Mg1 Si2 107.94(9) . . ?
 N2 Mg1 C1 78.13(10) . . ?
 N2 Mg1 C16 54.84(11) . . ?
 N3 Mg1 Si1 30.17(8) . . ?
 N3 Mg1 Si2 28.21(9) . . ?
 N3 Mg1 N1 135.49(12) . . ?
 N3 Mg1 N2 111.55(12) . . ?
 N3 Mg1 C1 141.70(12) . . ?
 N3 Mg1 C16 141.16(12) . . ?
 C1 Mg1 Si1 111.64(8) . . ?
 C1 Mg1 Si2 169.36(8) . . ?
 C1 Mg1 C16 75.54(10) . . ?
 C16 Mg1 Si1 167.75(9) . . ?
 C16 Mg1 Si2 115.09(8) . . ?
 C1 O1 Mg1 119.9(2) . . ?
 C16 O2 C17 104.3(3) . . ?
 C16 N1 Mg1 112.5(2) . . ?
 C16 N1 C18 106.8(3) . . ?
 C18 N1 Mg1 137.7(2) . . ?
 C7 N2 Mg1 103.1(2) . . ?
 C8 N2 Mg1 108.1(2) . . ?
 C8 N2 C7 110.9(3) . . ?
 C15 N2 Mg1 110.7(2) . . ?
 C15 N2 C7 109.5(3) . . ?
 C15 N2 C8 114.0(3) . . ?
 Si1 N3 Mg1 114.30(15) . . ?
 Si2 N3 Si1 126.05(16) . . ?
 Si2 N3 Mg1 118.32(16) . . ?
 O1 C1 Mg1 36.09(14) . . ?
 O1 C1 C2 121.6(3) . . ?
 O1 C1 C6 120.1(3) . . ?
 C2 C1 Mg1 143.1(2) . . ?
 C2 C1 C6 118.3(3) . . ?
 C6 C1 Mg1 91.8(2) . . ?
 C1 C2 C26 119.7(3) . . ?
 C3 C2 C1 117.5(3) . . ?
 C3 C2 C26 122.4(3) . . ?
 C2 C3 H3 118.3 . . ?
 C4 C3 C2 123.4(3) . . ?
 C4 C3 H3 118.3 . . ?
 C3 C4 C25 121.4(3) . . ?
 C5 C4 C3 117.0(3) . . ?
 C5 C4 C25 121.6(3) . . ?
 C4 C5 H5 118.9 . . ?
 C4 C5 C6 122.3(3) . . ?
 C6 C5 H5 118.9 . . ?
 C1 C6 C7 118.0(3) . . ?
 C5 C6 C1 120.1(3) . . ?
 C5 C6 C7 121.8(3) . . ?
 N2 C7 C6 114.8(3) . . ?
 N2 C7 H7A 108.6 . . ?
 N2 C7 H7B 108.6 . . ?
 C6 C7 H7A 108.6 . . ?
 C6 C7 H7B 108.6 . . ?
 H7A C7 H7B 107.5 . . ?
 N2 C8 H8A 107.9 . . ?
 N2 C8 H8B 107.9 . . ?
 N2 C8 C9 117.7(3) . . ?
 H8A C8 H8B 107.2 . . ?
 C9 C8 H8A 107.9 . . ?
 C9 C8 H8B 107.9 . . ?
 C10 C9 C8 121.2(3) . . ?
 C14 C9 C8 120.9(3) . . ?
 C14 C9 C10 117.8(3) . . ?
 C9 C10 H10 119.7 . . ?
 C11 C10 C9 120.7(4) . . ?
 C11 C10 H10 119.7 . . ?
 C10 C11 H11 119.7 . . ?
 C12 C11 C10 120.5(4) . . ?
 C12 C11 H11 119.7 . . ?
 C11 C12 H12 120.2 . . ?
 C11 C12 C13 119.5(4) . . ?
 C13 C12 H12 120.2 . . ?
 C12 C13 H13 119.9 . . ?
 C12 C13 C14 120.2(4) . . ?
 C14 C13 H13 119.9 . . ?
 C9 C14 H14 119.3 . . ?
 C13 C14 C9 121.3(4) . . ?
 C13 C14 H14 119.3 . . ?
 N2 C15 H15A 110.1 . . ?
 N2 C15 H15B 110.1 . . ?
 N2 C15 C16 108.1(3) . . ?
 H15A C15 H15B 108.4 . . ?
 C16 C15 H15A 110.1 . . ?
 C16 C15 H15B 110.1 . . ?
 O2 C16 Mg1 155.9(3) . . ?
 O2 C16 C15 117.8(3) . . ?
 N1 C16 Mg1 43.22(18) . . ?
 N1 C16 O2 118.8(3) . . ?
 N1 C16 C15 123.3(3) . . ?
 C15 C16 Mg1 82.9(2) . . ?
 O2 C17 H17A 111.1 . . ?
 O2 C17 H17B 111.1 . . ?
 O2 C17 C18 103.5(3) . . ?
 H17A C17 H17B 109.0 . . ?
 C18 C17 H17A 111.1 . . ?
 C18 C17 H17B 111.1 . . ?
 N1 C18 C17 101.8(3) . . ?
 N1 C18 H18 110.2 . . ?
 N1 C18 C19 110.5(3) . . ?
 C17 C18 H18 110.2 . . ?
 C19 C18 C17 113.5(3) . . ?
 C19 C18 H18 110.2 . . ?
 C20 C19 C18 120.6(4) . . ?
 C20 C19 C24 119.0(4) . . ?
 C24 C19 C18 120.4(3) . . ?
 C19 C20 H20 119.5 . . ?
 C19 C20 C21 121.0(4) . . ?
 C21 C20 H20 119.5 . . ?
 C20 C21 H21 120.4 . . ?
 C22 C21 C20 119.2(4) . . ?
 C22 C21 H21 120.4 . . ?
 C21 C22 H22 119.7 . . ?
 C21 C22 C23 120.7(4) . . ?
 C23 C22 H22 119.7 . . ?
 C22 C23 H23 120.3 . . ?
 C22 C23 C24 119.5(4) . . ?
 C24 C23 H23 120.3 . . ?
 C19 C24 H24 119.7 . . ?
 C23 C24 C19 120.6(4) . . ?
 C23 C24 H24 119.7 . . ?
 C4 C25 H25A 109.5 . . ?
 C4 C25 H25B 109.5 . . ?
 C4 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C2 C26 C27 113.3(3) . . ?
 C2 C26 C33 112.1(3) . . ?
 C33 C26 C27 101.1(3) . . ?
 C39 C26 C2 105.8(3) . . ?
 C39 C26 C27 112.8(3) . . ?
 C39 C26 C33 111.9(3) . . ?
 C28 C27 C26 123.3(3) . . ?
 C28 C27 C32 117.7(3) . . ?
 C32 C27 C26 118.8(3) . . ?
 C27 C28 H28 119.5 . . ?
 C29 C28 C27 120.9(4) . . ?
 C29 C28 H28 119.5 . . ?
 C28 C29 H29 119.7 . . ?
 C30 C29 C28 120.6(4) . . ?
 C30 C29 H29 119.7 . . ?
 C29 C30 H30 120.2 . . ?
 C31 C30 C29 119.6(4) . . ?
 C31 C30 H30 120.2 . . ?
 C30 C31 H31 120.0 . . ?
 C30 C31 C32 120.1(4) . . ?
 C32 C31 H31 120.0 . . ?
 C27 C32 C31 121.0(4) . . ?
 C27 C32 H32 119.5 . . ?
 C31 C32 H32 119.5 . . ?
 C34 C33 C26 118.5(3) . . ?
 C38 C33 C26 123.0(3) . . ?
 C38 C33 C34 118.1(3) . . ?
 C33 C34 H34 119.6 . . ?
 C35 C34 C33 120.7(4) . . ?
 C35 C34 H34 119.6 . . ?
 C34 C35 H35 119.8 . . ?
 C36 C35 C34 120.5(4) . . ?
 C36 C35 H35 119.8 . . ?
 C35 C36 H36 120.3 . . ?
 C35 C36 C37 119.3(4) . . ?
 C37 C36 H36 120.3 . . ?
 C36 C37 H37 119.8 . . ?
 C36 C37 C38 120.3(4) . . ?
 C38 C37 H37 119.8 . . ?
 C33 C38 C37 121.0(4) . . ?
 C33 C38 H38 119.5 . . ?
 C37 C38 H38 119.5 . . ?
 C40 C39 C26 119.5(3) . . ?
 C40 C39 C44 117.6(3) . . ?
 C44 C39 C26 122.9(3) . . ?
 C39 C40 H40 119.3 . . ?
 C41 C40 C39 121.4(3) . . ?
 C41 C40 H40 119.3 . . ?
 C40 C41 H41 119.8 . . ?
 C42 C41 C40 120.5(4) . . ?
 C42 C41 H41 119.8 . . ?
 C41 C42 H42 120.5 . . ?
 C41 C42 C43 118.9(4) . . ?
 C43 C42 H42 120.5 . . ?
 C42 C43 H43 119.8 . . ?
 C44 C43 C42 120.4(3) . . ?
 C44 C43 H43 119.8 . . ?
 C39 C44 H44 119.5 . . ?
 C43 C44 C39 121.0(3) . . ?
 C43 C44 H44 119.5 . . ?
 Si1 C45 H45A 109.5 . . ?
 Si1 C45 H45B 109.5 . . ?
 Si1 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 Si1 C46 H46A 109.5 . . ?
 Si1 C46 H46B 109.5 . . ?
 Si1 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 Si1 C47 H47A 109.5 . . ?
 Si1 C47 H47B 109.5 . . ?
 Si1 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 Si2 C48 H48A 109.5 . . ?
 Si2 C48 H48B 109.5 . . ?
 Si2 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 109.5 . . ?
 Si2 C49 H49A 109.5 . . ?
 Si2 C49 H49B 109.5 . . ?
 Si2 C49 H49C 109.5 . . ?
 H49A C49 H49B 109.5 . . ?
 H49A C49 H49C 109.5 . . ?
 H49B C49 H49C 109.5 . . ?
 Si2 C50 H50A 109.5 . . ?
 Si2 C50 H50B 109.5 . . ?
 Si2 C50 H50C 109.5 . . ?
 H50A C50 H50B 109.5 . . ?
 H50A C50 H50C 109.5 . . ?
 H50B C50 H50C 109.5 . . ?
 H51A C51 H51B 109.5 . . ?
 H51A C51 H51C 109.5 . . ?
 H51B C51 H51C 109.5 . . ?
 C52 C51 H51A 109.5 . . ?
 C52 C51 H51B 109.5 . . ?
 C52 C51 H51C 109.5 . . ?
 C53 C52 C51 121.2(3) . . ?
 C53 C52 C51 121.2(3) 2_656 . ?
 C53 C52 C53 117.7(7) 2_656 . ?
 C52 C53 H53 119.4 . . ?
 C54 C53 C52 121.3(6) . . ?
 C54 C53 H53 119.4 . . ?
 C53 C54 H54 120.1 . . ?
 C53 C54 C55 119.9(7) . . ?
 C55 C54 H54 120.1 . . ?
 C54 C55 C54 120.1(9) 2_656 . ?
 C54 C55 H55 120.0 2_656 . ?
 C54 C55 H55 120.0 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Mg1 Si1 N3 Si2 166.5(3) . . . . ?
 Mg1 Si2 N3 Si1 -166.1(3) . . . . ?
 Mg1 O1 C1 C2 -138.6(3) . . . . ?
 Mg1 O1 C1 C6 42.9(4) . . . . ?
 Mg1 N1 C16 O2 159.4(2) . . . . ?
 Mg1 N1 C16 C15 -23.7(4) . . . . ?
 Mg1 N1 C18 C17 -141.7(3) . . . . ?
 Mg1 N1 C18 C19 97.4(4) . . . . ?
 Mg1 N2 C7 C6 57.3(3) . . . . ?
 Mg1 N2 C8 C9 167.7(3) . . . . ?
 Mg1 N2 C15 C16 -20.4(3) . . . . ?
 Mg1 C1 C2 C3 127.6(3) . . . . ?
 Mg1 C1 C2 C26 -45.4(5) . . . . ?
 Mg1 C1 C6 C5 -146.3(3) . . . . ?
 Mg1 C1 C6 C7 36.7(3) . . . . ?
 O1 C1 C2 C3 168.0(3) . . . . ?
 O1 C1 C2 C26 -4.9(5) . . . . ?
 O1 C1 C6 C5 -170.0(3) . . . . ?
 O1 C1 C6 C7 13.0(5) . . . . ?
 O2 C17 C18 N1 -21.1(3) . . . . ?
 O2 C17 C18 C19 97.7(4) . . . . ?
 N1 C18 C19 C20 -122.8(4) . . . . ?
 N1 C18 C19 C24 57.4(4) . . . . ?
 N2 C8 C9 C10 97.7(4) . . . . ?
 N2 C8 C9 C14 -86.1(4) . . . . ?
 N2 C15 C16 Mg1 14.7(2) . . . . ?
 N2 C15 C16 O2 -152.3(3) . . . . ?
 N2 C15 C16 N1 30.8(5) . . . . ?
 C1 C2 C3 C4 6.0(5) . . . . ?
 C1 C2 C26 C27 -50.5(4) . . . . ?
 C1 C2 C26 C33 -164.3(3) . . . . ?
 C1 C2 C26 C39 73.6(4) . . . . ?
 C1 C6 C7 N2 -73.3(4) . . . . ?
 C2 C1 C6 C5 11.5(5) . . . . ?
 C2 C1 C6 C7 -165.5(3) . . . . ?
 C2 C3 C4 C5 3.8(5) . . . . ?
 C2 C3 C4 C25 -175.6(3) . . . . ?
 C2 C26 C27 C28 -13.9(4) . . . . ?
 C2 C26 C27 C32 171.2(3) . . . . ?
 C2 C26 C33 C34 51.6(4) . . . . ?
 C2 C26 C33 C38 -136.2(3) . . . . ?
 C2 C26 C39 C40 68.5(4) . . . . ?
 C2 C26 C39 C44 -109.2(4) . . . . ?
 C3 C2 C26 C27 136.9(3) . . . . ?
 C3 C2 C26 C33 23.1(4) . . . . ?
 C3 C2 C26 C39 -99.1(3) . . . . ?
 C3 C4 C5 C6 -6.2(5) . . . . ?
 C4 C5 C6 C1 -1.5(5) . . . . ?
 C4 C5 C6 C7 175.4(3) . . . . ?
 C5 C6 C7 N2 109.8(4) . . . . ?
 C6 C1 C2 C3 -13.5(5) . . . . ?
 C6 C1 C2 C26 173.5(3) . . . . ?
 C7 N2 C8 C9 55.3(4) . . . . ?
 C7 N2 C15 C16 92.6(3) . . . . ?
 C8 N2 C7 C6 172.8(3) . . . . ?
 C8 N2 C15 C16 -142.5(3) . . . . ?
 C8 C9 C10 C11 177.0(4) . . . . ?
 C8 C9 C14 C13 -177.5(3) . . . . ?
 C9 C10 C11 C12 -0.2(6) . . . . ?
 C10 C9 C14 C13 -1.1(5) . . . . ?
 C10 C11 C12 C13 0.3(7) . . . . ?
 C11 C12 C13 C14 -0.8(6) . . . . ?
 C12 C13 C14 C9 1.2(6) . . . . ?
 C14 C9 C10 C11 0.6(5) . . . . ?
 C15 N2 C7 C6 -60.6(4) . . . . ?
 C15 N2 C8 C9 -68.8(4) . . . . ?
 C16 O2 C17 C18 19.0(3) . . . . ?
 C16 N1 C18 C17 16.2(4) . . . . ?
 C16 N1 C18 C19 -104.7(3) . . . . ?
 C17 O2 C16 Mg1 26.4(6) . . . . ?
 C17 O2 C16 N1 -9.8(4) . . . . ?
 C17 O2 C16 C15 173.1(3) . . . . ?
 C17 C18 C19 C20 123.5(4) . . . . ?
 C17 C18 C19 C24 -56.3(5) . . . . ?
 C18 N1 C16 Mg1 -164.2(3) . . . . ?
 C18 N1 C16 O2 -4.8(4) . . . . ?
 C18 N1 C16 C15 172.2(3) . . . . ?
 C18 C19 C20 C21 -178.5(4) . . . . ?
 C18 C19 C24 C23 179.6(4) . . . . ?
 C19 C20 C21 C22 -1.1(7) . . . . ?
 C20 C19 C24 C23 -0.3(6) . . . . ?
 C20 C21 C22 C23 -0.1(7) . . . . ?
 C21 C22 C23 C24 1.1(7) . . . . ?
 C22 C23 C24 C19 -0.9(6) . . . . ?
 C24 C19 C20 C21 1.3(6) . . . . ?
 C25 C4 C5 C6 173.3(3) . . . . ?
 C26 C2 C3 C4 178.8(3) . . . . ?
 C26 C27 C28 C29 -177.4(3) . . . . ?
 C26 C27 C32 C31 178.4(3) . . . . ?
 C26 C33 C34 C35 172.6(3) . . . . ?
 C26 C33 C38 C37 -172.9(3) . . . . ?
 C26 C39 C40 C41 177.1(3) . . . . ?
 C26 C39 C44 C43 -178.0(3) . . . . ?
 C27 C26 C33 C34 -69.4(3) . . . . ?
 C27 C26 C33 C38 102.8(3) . . . . ?
 C27 C26 C39 C40 -167.1(3) . . . . ?
 C27 C26 C39 C44 15.2(5) . . . . ?
 C27 C28 C29 C30 -0.1(6) . . . . ?
 C28 C27 C32 C31 3.2(5) . . . . ?
 C28 C29 C30 C31 1.8(6) . . . . ?
 C29 C30 C31 C32 -1.0(6) . . . . ?
 C30 C31 C32 C27 -1.6(6) . . . . ?
 C32 C27 C28 C29 -2.4(5) . . . . ?
 C33 C26 C27 C28 106.3(4) . . . . ?
 C33 C26 C27 C32 -68.6(4) . . . . ?
 C33 C26 C39 C40 -53.9(4) . . . . ?
 C33 C26 C39 C44 128.5(3) . . . . ?
 C33 C34 C35 C36 0.4(5) . . . . ?
 C34 C33 C38 C37 -0.7(5) . . . . ?
 C34 C35 C36 C37 -0.2(6) . . . . ?
 C35 C36 C37 C38 -0.4(6) . . . . ?
 C36 C37 C38 C33 0.9(6) . . . . ?
 C38 C33 C34 C35 0.0(5) . . . . ?
 C39 C26 C27 C28 -134.1(3) . . . . ?
 C39 C26 C27 C32 51.0(4) . . . . ?
 C39 C26 C33 C34 170.3(3) . . . . ?
 C39 C26 C33 C38 -17.5(4) . . . . ?
 C39 C40 C41 C42 1.6(6) . . . . ?
 C40 C39 C44 C43 4.3(5) . . . . ?
 C40 C41 C42 C43 2.8(6) . . . . ?
 C41 C42 C43 C44 -3.5(6) . . . . ?
 C42 C43 C44 C39 -0.1(6) . . . . ?
 C44 C39 C40 C41 -5.1(5) . . . . ?
 C45 Si1 N3 Si2 101.3(2) . . . . ?
 C45 Si1 N3 Mg1 -65.3(2) . . . . ?
 C46 Si1 N3 Si2 -140.9(2) . . . . ?
 C46 Si1 N3 Mg1 52.5(2) . . . . ?
 C47 Si1 N3 Si2 -20.2(3) . . . . ?
 C47 Si1 N3 Mg1 173.21(17) . . . . ?
 C48 Si2 N3 Si1 63.9(3) . . . . ?
 C48 Si2 N3 Mg1 -130.1(2) . . . . ?
 C49 Si2 N3 Si1 -59.7(3) . . . . ?
 C49 Si2 N3 Mg1 106.3(2) . . . . ?
 C50 Si2 N3 Si1 -178.4(2) . . . . ?
 C50 Si2 N3 Mg1 -12.3(3) . . . . ?
 C51 C52 C53 C54 -180.0(4) . . . . ?
 C52 C53 C54 C55 0.0(7) . . . . ?
 C53 C52 C53 C54 0.0(4) 2_656 . . . ?
 C53 C54 C55 C54 0.0(4) . . . 2_656 ?

_shelx_SHELXL_version_number      '2014/7'
_olex2_submission_special_instructions 'No special instructions were received'
