# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mo_dm15695_0m
_database_code_depnum_ccdc_archive 'CCDC 1450912'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;
_audit_creation_date             2015-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H53 Mg N3 O Si2'
_chemical_formula_sum            'C31 H53 Mg N3 O Si2'
_chemical_formula_weight         564.25
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.6459(18)
_cell_length_b                   13.6541(18)
_cell_length_c                   18.104(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.227(2)
_cell_angle_gamma                90
_cell_volume                     3374.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2464
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      19.334
_cell_measurement_theta_min      2.413
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0643 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.9044.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.1124
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24894
_diffrn_reflns_point_group_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         1.207
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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         0.713
_reflns_Friedel_fraction_full    0.780
_reflns_Friedel_fraction_max     0.780
_reflns_number_gt                7214
_reflns_number_total             11868
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 2102 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.15(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11868
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0840P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1796
_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. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C44 \\sim C45 \\sim C46 \\sim C47: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C9(H9), C40(H40)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C38(H38A,H38B),
  C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,
 H44B), C45(H45A,H45B), C46(H46A,H46B), C48(H48A,H48B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C34(H34),
 C36(H36), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C47(H47A,H47B,H47C), C55(H55A,H55B,H55C),
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C)
;
_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 0.83767(16) -0.6724(2) 0.89124(13) 0.0374(6) Uani 1 1 d . . . . .
Si2 Si 0.76103(16) -0.79739(18) 0.99134(14) 0.0337(6) Uani 1 1 d . . . . .
Mg1 Mg 0.72044(17) -0.5593(2) 0.97204(14) 0.0272(6) Uani 1 1 d . . . . .
O1 O 0.7465(4) -0.4489(4) 0.9211(3) 0.0319(13) Uani 1 1 d . . . . .
N1 N 0.5651(4) -0.5272(5) 0.9353(3) 0.0245(14) Uani 1 1 d . . . . .
N2 N 0.7284(4) -0.4990(5) 1.0853(4) 0.0296(15) Uani 1 1 d . . . . .
N3 N 0.7738(4) -0.6872(5) 0.9527(4) 0.0295(16) Uani 1 1 d . . . . .
C1 C 0.6934(5) -0.3690(7) 0.8961(4) 0.0280(19) Uani 1 1 d . . . . .
C2 C 0.7381(5) -0.2779(6) 0.8979(4) 0.0298(19) Uani 1 1 d . . . . .
C3 C 0.6822(6) -0.1959(7) 0.8663(4) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.7139 -0.1349 0.8676 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5810(6) -0.2008(6) 0.8326(4) 0.030(2) Uani 1 1 d . . . . .
C5 C 0.5358(5) -0.2893(6) 0.8364(4) 0.0278(18) Uani 1 1 d . . . . .
H5 H 0.4664 -0.2923 0.8182 0.033 Uiso 1 1 calc R . . . .
C6 C 0.5903(5) -0.3737(6) 0.8662(4) 0.0277(19) Uani 1 1 d . . . . .
C7 C 0.5373(5) -0.4686(6) 0.8607(4) 0.0260(18) Uani 1 1 d . . . . .
H7A H 0.4662 -0.4546 0.8426 0.031 Uiso 1 1 calc R . . . .
H7B H 0.5485 -0.5093 0.8196 0.031 Uiso 1 1 calc R . . . .
C8 C 0.5538(5) -0.4688(6) 1.0016(4) 0.0300(19) Uani 1 1 d . . . . .
H8A H 0.4856 -0.4749 0.9998 0.036 Uiso 1 1 calc R . . . .
H8B H 0.5665 -0.3989 0.9947 0.036 Uiso 1 1 calc R . . . .
C9 C 0.6248(5) -0.5046(5) 1.0823(4) 0.0304(16) Uani 1 1 d . . . . .
H9 H 0.6081 -0.5726 1.0936 0.037 Uiso 1 1 calc R . . . .
C10 C 0.6207(5) -0.4325(6) 1.1465(4) 0.0361(18) Uani 1 1 d . . . . .
H10A H 0.5547 -0.4030 1.1316 0.043 Uiso 1 1 calc R . . . .
H10B H 0.6369 -0.4661 1.1981 0.043 Uiso 1 1 calc R . . . .
C11 C 0.6964(5) -0.3552(6) 1.1508(4) 0.0407(18) Uani 1 1 d . . . . .
H11A H 0.7429 -0.3473 1.2059 0.049 Uiso 1 1 calc R . . . .
H11B H 0.6644 -0.2913 1.1318 0.049 Uiso 1 1 calc R . . . .
C12 C 0.7502(5) -0.3920(5) 1.0966(4) 0.0334(17) Uani 1 1 d . . . . .
H12A H 0.7260 -0.3574 1.0451 0.040 Uiso 1 1 calc R . . . .
H12B H 0.8216 -0.3809 1.1220 0.040 Uiso 1 1 calc R . . . .
C13 C 0.7965(6) -0.5523(7) 1.1547(5) 0.053(2) Uani 1 1 d . U . . .
H13A H 0.7696 -0.6177 1.1587 0.064 Uiso 1 1 calc R . . . .
H13B H 0.8050 -0.5156 1.2040 0.064 Uiso 1 1 calc R . . . .
C14 C 0.8988(7) -0.5633(8) 1.1439(5) 0.071(2) Uani 1 1 d . U . . .
H14A H 0.8883 -0.6018 1.0952 0.085 Uiso 1 1 calc R . . . .
H14B H 0.9210 -0.4972 1.1353 0.085 Uiso 1 1 calc R . . . .
C15 C 0.9772(8) -0.6091(10) 1.2082(7) 0.091(3) Uani 1 1 d . U . . .
H15A H 0.9596 -0.6774 1.2155 0.109 Uiso 1 1 calc R . . . .
H15B H 0.9891 -0.5728 1.2582 0.109 Uiso 1 1 calc R . . . .
C16 C 1.0690(8) -0.6073(11) 1.1867(7) 0.101(4) Uani 1 1 d . U . . .
H16A H 1.0639 -0.6581 1.1472 0.152 Uiso 1 1 calc GR . . . .
H16B H 1.1268 -0.6198 1.2343 0.152 Uiso 1 1 calc GR . . . .
H16C H 1.0751 -0.5430 1.1649 0.152 Uiso 1 1 calc GR . . . .
C17 C 0.5058(5) -0.6189(6) 0.9199(4) 0.0291(18) Uani 1 1 d . . . . .
H17A H 0.5297 -0.6594 0.9686 0.035 Uiso 1 1 calc R . . . .
H17B H 0.5188 -0.6558 0.8777 0.035 Uiso 1 1 calc R . . . .
C18 C 0.3956(5) -0.6077(6) 0.8957(4) 0.0292(18) Uani 1 1 d . . . . .
C19 C 0.3520(5) -0.6184(7) 0.9515(4) 0.0332(19) Uani 1 1 d . . . . .
H19 H 0.3913 -0.6312 1.0053 0.040 Uiso 1 1 calc R . . . .
C20 C 0.2513(6) -0.6103(7) 0.9293(5) 0.036(2) Uani 1 1 d . . . . .
H20 H 0.2222 -0.6159 0.9683 0.043 Uiso 1 1 calc R . . . .
C21 C 0.1926(6) -0.5944(8) 0.8511(5) 0.045(2) Uani 1 1 d . . . . .
H21 H 0.1234 -0.5902 0.8358 0.054 Uiso 1 1 calc R . . . .
C22 C 0.2362(6) -0.5847(7) 0.7962(5) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.1968 -0.5721 0.7424 0.048 Uiso 1 1 calc R . . . .
C23 C 0.3369(6) -0.5931(7) 0.8176(5) 0.035(2) Uani 1 1 d . . . . .
H23 H 0.3656 -0.5887 0.7782 0.042 Uiso 1 1 calc R . . . .
C24 C 0.5208(6) -0.1105(7) 0.7967(5) 0.041(2) Uani 1 1 d . . . . .
H24A H 0.5217 -0.0995 0.7435 0.061 Uiso 1 1 calc GR . . . .
H24B H 0.5488 -0.0535 0.8301 0.061 Uiso 1 1 calc GR . . . .
H24C H 0.4531 -0.1202 0.7934 0.061 Uiso 1 1 calc GR . . . .
C25 C 0.8476(5) -0.2724(7) 0.9373(5) 0.042(2) Uani 1 1 d . . . . .
H25A H 0.8692 -0.2046 0.9363 0.063 Uiso 1 1 calc GR . . . .
H25B H 0.8782 -0.3145 0.9089 0.063 Uiso 1 1 calc GR . . . .
H25C H 0.8670 -0.2946 0.9923 0.063 Uiso 1 1 calc GR . . . .
C26 C 0.9390(6) -0.5818(8) 0.9316(5) 0.049(3) Uani 1 1 d . . . . .
H26A H 0.9127 -0.5204 0.9437 0.074 Uiso 1 1 calc GR . . . .
H26B H 0.9692 -0.5695 0.8923 0.074 Uiso 1 1 calc GR . . . .
H26C H 0.9883 -0.6079 0.9801 0.074 Uiso 1 1 calc GR . . . .
C27 C 0.7554(7) -0.6277(9) 0.7917(5) 0.060(3) Uani 1 1 d . . . . .
H27A H 0.7090 -0.6796 0.7647 0.090 Uiso 1 1 calc GR . . . .
H27B H 0.7948 -0.6102 0.7600 0.090 Uiso 1 1 calc GR . . . .
H27C H 0.7192 -0.5701 0.7982 0.090 Uiso 1 1 calc GR . . . .
C28 C 0.9000(7) -0.7877(8) 0.8740(6) 0.060(3) Uani 1 1 d . . . . .
H28A H 0.9375 -0.8180 0.9250 0.090 Uiso 1 1 calc GR . . . .
H28B H 0.9443 -0.7707 0.8463 0.090 Uiso 1 1 calc GR . . . .
H28C H 0.8503 -0.8338 0.8416 0.090 Uiso 1 1 calc GR . . . .
C29 C 0.6988(7) -0.8930(8) 0.9153(6) 0.065(3) Uani 1 1 d . . . . .
H29A H 0.7421 -0.9122 0.8872 0.097 Uiso 1 1 calc GR . . . .
H29B H 0.6378 -0.8663 0.8773 0.097 Uiso 1 1 calc GR . . . .
H29C H 0.6842 -0.9504 0.9415 0.097 Uiso 1 1 calc GR . . . .
C30 C 0.8792(6) -0.8519(9) 1.0600(6) 0.062(3) Uani 1 1 d . . . . .
H30A H 0.9167 -0.8020 1.0976 0.093 Uiso 1 1 calc GR . . . .
H30B H 0.9176 -0.8755 1.0290 0.093 Uiso 1 1 calc GR . . . .
H30C H 0.8650 -0.9068 1.0890 0.093 Uiso 1 1 calc GR . . . .
C31 C 0.6835(7) -0.7940(8) 1.0524(5) 0.047(2) Uani 1 1 d . . . . .
H31A H 0.6982 -0.8508 1.0878 0.071 Uiso 1 1 calc GR . . . .
H31B H 0.6143 -0.7955 1.0177 0.071 Uiso 1 1 calc GR . . . .
H31C H 0.6969 -0.7337 1.0839 0.071 Uiso 1 1 calc GR . . . .
Si3 Si 0.83174(17) 0.2658(2) 0.39531(14) 0.0428(7) Uani 1 1 d . . . . .
Si4 Si 0.76095(17) 0.38206(19) 0.50400(15) 0.0390(6) Uani 1 1 d . . . . .
Mg2 Mg 0.70900(18) 0.1512(2) 0.47390(15) 0.0302(6) Uani 1 1 d . . . . .
O2 O 0.7418(4) 0.0432(4) 0.4232(3) 0.0350(14) Uani 1 1 d . . . . .
N4 N 0.5534(4) 0.1151(5) 0.4311(3) 0.0280(15) Uani 1 1 d . . . . .
N5 N 0.7122(4) 0.0781(5) 0.5814(4) 0.0303(16) Uani 1 1 d . . . . .
N6 N 0.7684(4) 0.2766(6) 0.4577(4) 0.0367(18) Uani 1 1 d . . . . .
C32 C 0.6932(5) -0.0376(6) 0.3958(4) 0.0274(18) Uani 1 1 d . . . . .
C33 C 0.7431(6) -0.1264(7) 0.3981(4) 0.032(2) Uani 1 1 d . . . . .
C34 C 0.6917(6) -0.2096(7) 0.3689(5) 0.035(2) Uani 1 1 d . . . . .
H34 H 0.7269 -0.2682 0.3692 0.042 Uiso 1 1 calc R . . . .
C35 C 0.5898(6) -0.2127(6) 0.3387(4) 0.0283(18) Uani 1 1 d . . . . .
C36 C 0.5408(5) -0.1261(6) 0.3386(4) 0.0267(18) Uani 1 1 d . . . . .
H36 H 0.4713 -0.1261 0.3187 0.032 Uiso 1 1 calc R . . . .
C37 C 0.5903(5) -0.0393(6) 0.3667(4) 0.0245(17) Uani 1 1 d . . . . .
C38 C 0.5326(5) 0.0547(6) 0.3577(4) 0.0297(19) Uani 1 1 d . . . . .
H38A H 0.5452 0.0956 0.3173 0.036 Uiso 1 1 calc R . . . .
H38B H 0.4620 0.0380 0.3370 0.036 Uiso 1 1 calc R . . . .
C39 C 0.5379(5) 0.0601(6) 0.4958(4) 0.0285(18) Uani 1 1 d . . . . .
H39A H 0.4853 0.0113 0.4722 0.034 Uiso 1 1 calc R . . . .
H39B H 0.5148 0.1061 0.5275 0.034 Uiso 1 1 calc R . . . .
C40 C 0.6289(5) 0.0069(5) 0.5512(4) 0.0278(15) Uani 1 1 d . . . . .
H40 H 0.6469 -0.0472 0.5218 0.033 Uiso 1 1 calc R . . . .
C41 C 0.6115(6) -0.0350(6) 0.6235(4) 0.0390(18) Uani 1 1 d . . . . .
H41A H 0.6401 -0.1014 0.6364 0.047 Uiso 1 1 calc R . . . .
H41B H 0.5405 -0.0387 0.6137 0.047 Uiso 1 1 calc R . . . .
C42 C 0.6629(6) 0.0370(6) 0.6912(4) 0.0391(19) Uani 1 1 d . . . . .
H42A H 0.6173 0.0600 0.7167 0.047 Uiso 1 1 calc R . . . .
H42B H 0.7201 0.0058 0.7319 0.047 Uiso 1 1 calc R . . . .
C43 C 0.6948(5) 0.1211(6) 0.6518(4) 0.0391(19) Uani 1 1 d . . . . .
H43A H 0.6432 0.1719 0.6346 0.047 Uiso 1 1 calc R . . . .
H43B H 0.7556 0.1511 0.6889 0.047 Uiso 1 1 calc R . . . .
C44 C 0.8066(6) 0.0227(8) 0.6087(5) 0.059(2) Uani 1 1 d . U . . .
H44A H 0.7998 -0.0318 0.5710 0.071 Uiso 1 1 calc R . . . .
H44B H 0.8147 -0.0072 0.6605 0.071 Uiso 1 1 calc R . . . .
C45 C 0.9001(8) 0.0764(10) 0.6181(7) 0.091(3) Uani 1 1 d . U . . .
H45A H 0.9523 0.0271 0.6260 0.109 Uiso 1 1 calc R . . . .
H45B H 0.8907 0.1104 0.5675 0.109 Uiso 1 1 calc R . . . .
C46 C 0.9307(9) 0.1384(11) 0.6731(8) 0.101(3) Uani 1 1 d . U . . .
H46A H 0.9307 0.1097 0.7233 0.121 Uiso 1 1 calc R . . . .
H46B H 0.8873 0.1965 0.6606 0.121 Uiso 1 1 calc R . . . .
C47 C 1.0453(7) 0.1716(10) 0.6829(7) 0.096(4) Uani 1 1 d . U . . .
H47A H 1.0430 0.2120 0.6375 0.145 Uiso 1 1 calc GR . . . .
H47B H 1.0845 0.1128 0.6848 0.145 Uiso 1 1 calc GR . . . .
H47C H 1.0749 0.2091 0.7319 0.145 Uiso 1 1 calc GR . . . .
C48 C 0.4927(5) 0.2069(6) 0.4100(5) 0.0304(18) Uani 1 1 d . . . . .
H48A H 0.5157 0.2519 0.4560 0.036 Uiso 1 1 calc R . . . .
H48B H 0.5051 0.2393 0.3656 0.036 Uiso 1 1 calc R . . . .
C49 C 0.3840(5) 0.1939(7) 0.3868(5) 0.0311(19) Uani 1 1 d . . . . .
C50 C 0.3244(5) 0.1703(6) 0.3096(4) 0.033(2) Uani 1 1 d . . . . .
H50 H 0.3531 0.1603 0.2708 0.040 Uiso 1 1 calc R . . . .
C51 C 0.2252(6) 0.1610(8) 0.2887(5) 0.044(2) Uani 1 1 d . . . . .
H51 H 0.1854 0.1434 0.2361 0.053 Uiso 1 1 calc R . . . .
C52 C 0.1833(6) 0.1776(8) 0.3447(5) 0.052(3) Uani 1 1 d . . . . .
H52 H 0.1145 0.1702 0.3302 0.063 Uiso 1 1 calc R . . . .
C53 C 0.2385(7) 0.2044(9) 0.4206(6) 0.057(3) Uani 1 1 d . . . . .
H53 H 0.2085 0.2178 0.4580 0.068 Uiso 1 1 calc R . . . .
C54 C 0.3384(6) 0.2115(7) 0.4415(5) 0.041(2) Uani 1 1 d . . . . .
H54 H 0.3774 0.2287 0.4944 0.049 Uiso 1 1 calc R . . . .
C55 C 0.8548(5) -0.1243(8) 0.4321(5) 0.043(2) Uani 1 1 d . . . . .
H55A H 0.8802 -0.1884 0.4244 0.065 Uiso 1 1 calc GR . . . .
H55B H 0.8774 -0.1093 0.4888 0.065 Uiso 1 1 calc GR . . . .
H55C H 0.8784 -0.0739 0.4048 0.065 Uiso 1 1 calc GR . . . .
C56 C 0.5347(6) -0.3043(8) 0.3044(5) 0.049(2) Uani 1 1 d . . . . .
H56A H 0.5371 -0.3491 0.3473 0.074 Uiso 1 1 calc GR . . . .
H56B H 0.5645 -0.3358 0.2700 0.074 Uiso 1 1 calc GR . . . .
H56C H 0.4663 -0.2879 0.2734 0.074 Uiso 1 1 calc GR . . . .
C57 C 0.7513(7) 0.2223(9) 0.2941(5) 0.060(3) Uani 1 1 d . . . . .
H57A H 0.7287 0.1556 0.2979 0.090 Uiso 1 1 calc GR . . . .
H57B H 0.7886 0.2227 0.2588 0.090 Uiso 1 1 calc GR . . . .
H57C H 0.6947 0.2660 0.2728 0.090 Uiso 1 1 calc GR . . . .
C58 C 0.9339(6) 0.1773(9) 0.4313(5) 0.057(3) Uani 1 1 d . . . . .
H58A H 0.9780 0.1965 0.4843 0.086 Uiso 1 1 calc GR . . . .
H58B H 0.9699 0.1768 0.3950 0.086 Uiso 1 1 calc GR . . . .
H58C H 0.9077 0.1118 0.4335 0.086 Uiso 1 1 calc GR . . . .
C59 C 0.8858(8) 0.3843(10) 0.3772(6) 0.081(4) Uani 1 1 d . . . . .
H59A H 0.8329 0.4289 0.3473 0.122 Uiso 1 1 calc GR . . . .
H59B H 0.9278 0.3714 0.3467 0.122 Uiso 1 1 calc GR . . . .
H59C H 0.9247 0.4142 0.4280 0.122 Uiso 1 1 calc GR . . . .
C60 C 0.8806(6) 0.4276(8) 0.5760(6) 0.065(3) Uani 1 1 d . . . . .
H60A H 0.9096 0.3776 0.6166 0.097 Uiso 1 1 calc GR . . . .
H60B H 0.8697 0.4877 0.6012 0.097 Uiso 1 1 calc GR . . . .
H60C H 0.9251 0.4414 0.5479 0.097 Uiso 1 1 calc GR . . . .
C61 C 0.6996(7) 0.4837(8) 0.4329(6) 0.066(3) Uani 1 1 d . . . . .
H61A H 0.7469 0.5135 0.4128 0.100 Uiso 1 1 calc GR . . . .
H61B H 0.6755 0.5334 0.4603 0.100 Uiso 1 1 calc GR . . . .
H61C H 0.6446 0.4569 0.3885 0.100 Uiso 1 1 calc GR . . . .
C62 C 0.6851(7) 0.3661(7) 0.5678(6) 0.052(3) Uani 1 1 d . . . . .
H62A H 0.6202 0.3409 0.5354 0.078 Uiso 1 1 calc GR . . . .
H62B H 0.6780 0.4293 0.5907 0.078 Uiso 1 1 calc GR . . . .
H62C H 0.7175 0.3195 0.6105 0.078 Uiso 1 1 calc GR . . . .


_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 3.048(3) . ?
Si1 N3 1.706(6) . ?
Si1 C26 1.866(9) . ?
Si1 C27 1.871(9) . ?
Si1 C28 1.902(10) . ?
Si2 N3 1.698(7) . ?
Si2 C29 1.876(10) . ?
Si2 C30 1.881(9) . ?
Si2 C31 1.850(8) . ?
Mg1 O1 1.877(6) . ?
Mg1 N1 2.171(6) . ?
Mg1 N2 2.173(7) . ?
Mg1 N3 1.995(7) . ?
O1 C1 1.321(10) . ?
N1 C7 1.493(9) . ?
N1 C8 1.499(9) . ?
N1 C17 1.492(10) . ?
N2 C9 1.501(8) . ?
N2 C12 1.493(9) . ?
N2 C13 1.482(10) . ?
C1 C2 1.400(11) . ?
C1 C6 1.409(9) . ?
C2 C3 1.383(11) . ?
C2 C25 1.503(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(10) . ?
C4 C5 1.391(11) . ?
C4 C24 1.518(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(11) . ?
C6 C7 1.495(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.534(10) . ?
C9 H9 1.0000 . ?
C9 C10 1.542(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.512(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.547(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.588(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.447(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.528(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.519(10) . ?
C18 C19 1.385(9) . ?
C18 C23 1.378(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(10) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Si3 Mg2 3.091(3) . ?
Si3 N6 1.708(6) . ?
Si3 C57 1.880(9) . ?
Si3 C58 1.848(11) . ?
Si3 C59 1.881(11) . ?
Si4 Mg2 3.243(4) . ?
Si4 N6 1.690(8) . ?
Si4 C60 1.871(9) . ?
Si4 C61 1.885(10) . ?
Si4 C62 1.883(8) . ?
Mg2 O2 1.888(6) . ?
Mg2 N4 2.181(6) . ?
Mg2 N5 2.172(7) . ?
Mg2 N6 1.990(7) . ?
O2 C32 1.309(10) . ?
N4 C38 1.499(9) . ?
N4 C39 1.476(9) . ?
N4 C48 1.503(10) . ?
N5 C40 1.499(9) . ?
N5 C43 1.507(9) . ?
N5 C44 1.494(10) . ?
C32 C33 1.409(11) . ?
C32 C37 1.405(9) . ?
C33 C34 1.359(12) . ?
C33 C55 1.525(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(10) . ?
C35 C36 1.382(11) . ?
C35 C56 1.497(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(11) . ?
C37 C38 1.513(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.531(10) . ?
C40 H40 1.0000 . ?
C40 C41 1.533(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.539(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.512(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.509(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.260(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.684(14) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.503(10) . ?
C49 C50 1.392(11) . ?
C49 C54 1.401(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.368(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.367(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(11) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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 37.8(2) . . ?
N3 Si1 C26 111.7(4) . . ?
N3 Si1 C27 110.7(4) . . ?
N3 Si1 C28 114.8(4) . . ?
C26 Si1 Mg1 89.0(3) . . ?
C26 Si1 C27 107.7(5) . . ?
C26 Si1 C28 104.6(4) . . ?
C27 Si1 Mg1 91.1(3) . . ?
C27 Si1 C28 106.9(5) . . ?
C28 Si1 Mg1 152.3(3) . . ?
N3 Si2 C29 114.2(4) . . ?
N3 Si2 C30 114.2(4) . . ?
N3 Si2 C31 114.0(4) . . ?
C29 Si2 C30 107.2(5) . . ?
C31 Si2 C29 102.5(5) . . ?
C31 Si2 C30 103.5(4) . . ?
O1 Mg1 Si1 85.49(18) . . ?
O1 Mg1 N1 93.7(3) . . ?
O1 Mg1 N2 102.0(3) . . ?
O1 Mg1 N3 117.1(2) . . ?
N1 Mg1 Si1 131.69(19) . . ?
N1 Mg1 N2 84.5(2) . . ?
N2 Mg1 Si1 142.9(2) . . ?
N3 Mg1 Si1 31.57(18) . . ?
N3 Mg1 N1 123.8(3) . . ?
N3 Mg1 N2 127.3(3) . . ?
C1 O1 Mg1 129.3(5) . . ?
C7 N1 Mg1 107.3(4) . . ?
C7 N1 C8 111.5(6) . . ?
C8 N1 Mg1 105.6(4) . . ?
C17 N1 Mg1 111.2(5) . . ?
C17 N1 C7 109.4(6) . . ?
C17 N1 C8 111.7(5) . . ?
C9 N2 Mg1 103.8(4) . . ?
C12 N2 Mg1 115.9(4) . . ?
C12 N2 C9 102.6(6) . . ?
C13 N2 Mg1 113.8(5) . . ?
C13 N2 C9 111.5(6) . . ?
C13 N2 C12 108.6(6) . . ?
Si1 N3 Mg1 110.7(4) . . ?
Si2 N3 Si1 122.8(4) . . ?
Si2 N3 Mg1 126.5(3) . . ?
O1 C1 C2 120.9(7) . . ?
O1 C1 C6 120.6(8) . . ?
C2 C1 C6 118.5(8) . . ?
C1 C2 C25 117.7(8) . . ?
C3 C2 C1 120.5(7) . . ?
C3 C2 C25 121.8(8) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(8) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.2(7) . . ?
C3 C4 C24 120.8(8) . . ?
C5 C4 C24 121.0(7) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(7) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 121.6(7) . . ?
C5 C6 C1 119.6(7) . . ?
C5 C6 C7 118.7(6) . . ?
N1 C7 C6 116.0(6) . . ?
N1 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
C6 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N1 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
N1 C8 C9 111.1(6) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
N2 C9 C8 110.3(5) . . ?
N2 C9 H9 111.0 . . ?
N2 C9 C10 104.8(5) . . ?
C8 C9 H9 111.0 . . ?
C8 C9 C10 108.5(6) . . ?
C10 C9 H9 111.0 . . ?
C9 C10 H10A 110.8 . . ?
C9 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
C11 C10 C9 104.9(5) . . ?
C11 C10 H10A 110.8 . . ?
C11 C10 H10B 110.8 . . ?
C10 C11 H11A 110.6 . . ?
C10 C11 H11B 110.6 . . ?
C10 C11 C12 105.8(6) . . ?
H11A C11 H11B 108.7 . . ?
C12 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
N2 C12 C11 105.8(6) . . ?
N2 C12 H12A 110.6 . . ?
N2 C12 H12B 110.6 . . ?
C11 C12 H12A 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
N2 C13 H13A 110.0 . . ?
N2 C13 H13B 110.0 . . ?
N2 C13 C14 108.5(7) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
C13 C14 H14A 108.1 . . ?
C13 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C15 C14 C13 116.8(9) . . ?
C15 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C14 C15 H15A 110.2 . . ?
C14 C15 H15B 110.2 . . ?
C14 C15 C16 107.7(10) . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 108.0 . . ?
N1 C17 H17B 108.0 . . ?
N1 C17 C18 117.2(7) . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
C19 C18 C17 120.0(7) . . ?
C23 C18 C17 120.9(6) . . ?
C23 C18 C19 119.0(7) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(7) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(7) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.6(7) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(8) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 120.2(7) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C4 C24 H24A 109.5 . . ?
C4 C24 H24B 109.5 . . ?
C4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C25 H25A 109.5 . . ?
C2 C25 H25B 109.5 . . ?
C2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 Si3 Mg2 36.3(3) . . ?
N6 Si3 C57 111.9(4) . . ?
N6 Si3 C58 112.8(4) . . ?
N6 Si3 C59 113.9(5) . . ?
C57 Si3 Mg2 91.4(3) . . ?
C57 Si3 C59 104.8(5) . . ?
C58 Si3 Mg2 92.2(3) . . ?
C58 Si3 C57 106.2(5) . . ?
C58 Si3 C59 106.6(5) . . ?
C59 Si3 Mg2 150.1(4) . . ?
N6 Si4 Mg2 30.8(2) . . ?
N6 Si4 C60 114.6(4) . . ?
N6 Si4 C61 112.9(4) . . ?
N6 Si4 C62 111.3(4) . . ?
C60 Si4 Mg2 122.9(4) . . ?
C60 Si4 C61 109.0(5) . . ?
C60 Si4 C62 102.9(5) . . ?
C61 Si4 Mg2 125.2(4) . . ?
C62 Si4 Mg2 80.5(3) . . ?
C62 Si4 C61 105.3(4) . . ?
Si3 Mg2 Si4 56.29(8) . . ?
O2 Mg2 Si3 83.05(19) . . ?
O2 Mg2 Si4 139.1(2) . . ?
O2 Mg2 N4 93.9(3) . . ?
O2 Mg2 N5 98.6(3) . . ?
O2 Mg2 N6 113.5(3) . . ?
N4 Mg2 Si3 131.1(2) . . ?
N4 Mg2 Si4 115.5(2) . . ?
N5 Mg2 Si3 144.83(19) . . ?
N5 Mg2 Si4 111.6(2) . . ?
N5 Mg2 N4 84.0(2) . . ?
N6 Mg2 Si3 30.5(2) . . ?
N6 Mg2 Si4 25.8(2) . . ?
N6 Mg2 N4 126.8(3) . . ?
N6 Mg2 N5 131.2(3) . . ?
C32 O2 Mg2 130.1(5) . . ?
C38 N4 Mg2 106.9(4) . . ?
C38 N4 C48 108.8(6) . . ?
C39 N4 Mg2 105.9(4) . . ?
C39 N4 C38 112.5(7) . . ?
C39 N4 C48 112.3(5) . . ?
C48 N4 Mg2 110.4(5) . . ?
C40 N5 Mg2 102.8(4) . . ?
C40 N5 C43 101.3(5) . . ?
C43 N5 Mg2 128.6(5) . . ?
C44 N5 Mg2 104.3(4) . . ?
C44 N5 C40 109.0(6) . . ?
C44 N5 C43 109.6(6) . . ?
Si3 N6 Mg2 113.2(4) . . ?
Si4 N6 Si3 123.3(4) . . ?
Si4 N6 Mg2 123.4(3) . . ?
O2 C32 C33 120.7(7) . . ?
O2 C32 C37 121.2(7) . . ?
C37 C32 C33 118.1(8) . . ?
C32 C33 C55 117.7(8) . . ?
C34 C33 C32 120.0(7) . . ?
C34 C33 C55 122.3(8) . . ?
C33 C34 H34 118.6 . . ?
C33 C34 C35 122.8(8) . . ?
C35 C34 H34 118.6 . . ?
C34 C35 C56 121.9(8) . . ?
C36 C35 C34 117.2(7) . . ?
C36 C35 C56 120.8(7) . . ?
C35 C36 H36 119.0 . . ?
C35 C36 C37 121.9(7) . . ?
C37 C36 H36 119.0 . . ?
C32 C37 C38 120.5(7) . . ?
C36 C37 C32 119.9(7) . . ?
C36 C37 C38 119.2(6) . . ?
N4 C38 C37 116.4(6) . . ?
N4 C38 H38A 108.2 . . ?
N4 C38 H38B 108.2 . . ?
C37 C38 H38A 108.2 . . ?
C37 C38 H38B 108.2 . . ?
H38A C38 H38B 107.3 . . ?
N4 C39 H39A 108.6 . . ?
N4 C39 H39B 108.6 . . ?
N4 C39 C40 114.4(5) . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
N5 C40 C39 109.4(6) . . ?
N5 C40 H40 109.7 . . ?
N5 C40 C41 107.2(5) . . ?
C39 C40 H40 109.7 . . ?
C39 C40 C41 111.2(5) . . ?
C41 C40 H40 109.7 . . ?
C40 C41 H41A 110.8 . . ?
C40 C41 H41B 110.8 . . ?
C40 C41 C42 104.9(6) . . ?
H41A C41 H41B 108.8 . . ?
C42 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
C41 C42 H42A 110.8 . . ?
C41 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
C43 C42 C41 104.8(6) . . ?
C43 C42 H42A 110.8 . . ?
C43 C42 H42B 110.8 . . ?
N5 C43 C42 106.2(6) . . ?
N5 C43 H43A 110.5 . . ?
N5 C43 H43B 110.5 . . ?
C42 C43 H43A 110.5 . . ?
C42 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
N5 C44 H44A 107.6 . . ?
N5 C44 H44B 107.6 . . ?
N5 C44 C45 119.0(9) . . ?
H44A C44 H44B 107.0 . . ?
C45 C44 H44A 107.6 . . ?
C45 C44 H44B 107.6 . . ?
C44 C45 H45A 107.9 . . ?
C44 C45 H45B 107.9 . . ?
H45A C45 H45B 107.2 . . ?
C46 C45 C44 117.6(11) . . ?
C46 C45 H45A 107.9 . . ?
C46 C45 H45B 107.9 . . ?
C45 C46 H46A 110.0 . . ?
C45 C46 H46B 110.0 . . ?
C45 C46 C47 108.6(12) . . ?
H46A C46 H46B 108.4 . . ?
C47 C46 H46A 110.0 . . ?
C47 C46 H46B 110.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C48 H48A 108.2 . . ?
N4 C48 H48B 108.2 . . ?
H48A C48 H48B 107.4 . . ?
C49 C48 N4 116.3(7) . . ?
C49 C48 H48A 108.2 . . ?
C49 C48 H48B 108.2 . . ?
C50 C49 C48 121.6(6) . . ?
C50 C49 C54 117.6(7) . . ?
C54 C49 C48 120.7(7) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.1(7) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.4(8) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.6(8) . . ?
C53 C52 H52 119.2 . . ?
C52 C53 H53 120.7 . . ?
C52 C53 C54 118.6(8) . . ?
C54 C53 H53 120.7 . . ?
C49 C54 H54 119.2 . . ?
C53 C54 C49 121.7(8) . . ?
C53 C54 H54 119.2 . . ?
C33 C55 H55A 109.5 . . ?
C33 C55 H55B 109.5 . . ?
C33 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C35 C56 H56A 109.5 . . ?
C35 C56 H56B 109.5 . . ?
C35 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si3 C57 H57A 109.5 . . ?
Si3 C57 H57B 109.5 . . ?
Si3 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si3 C58 H58A 109.5 . . ?
Si3 C58 H58B 109.5 . . ?
Si3 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si3 C59 H59A 109.5 . . ?
Si3 C59 H59B 109.5 . . ?
Si3 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si4 C60 H60A 109.5 . . ?
Si4 C60 H60B 109.5 . . ?
Si4 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si4 C61 H61A 109.5 . . ?
Si4 C61 H61B 109.5 . . ?
Si4 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si4 C62 H62A 109.5 . . ?
Si4 C62 H62B 109.5 . . ?
Si4 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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
Si1 Mg1 O1 C1 149.9(6) . . . . ?
Mg1 Si1 N3 Si2 -179.3(7) . . . . ?
Mg1 O1 C1 C2 146.4(6) . . . . ?
Mg1 O1 C1 C6 -34.2(10) . . . . ?
Mg1 N1 C7 C6 -59.3(7) . . . . ?
Mg1 N1 C8 C9 -36.0(7) . . . . ?
Mg1 N1 C17 C18 178.5(5) . . . . ?
Mg1 N2 C9 C8 -44.8(6) . . . . ?
Mg1 N2 C9 C10 -161.3(5) . . . . ?
Mg1 N2 C12 C11 148.2(5) . . . . ?
Mg1 N2 C13 C14 50.7(8) . . . . ?
O1 C1 C2 C3 175.2(7) . . . . ?
O1 C1 C2 C25 -6.5(11) . . . . ?
O1 C1 C6 C5 -176.7(6) . . . . ?
O1 C1 C6 C7 -0.7(10) . . . . ?
N1 Mg1 O1 C1 18.3(7) . . . . ?
N1 C8 C9 N2 57.4(8) . . . . ?
N1 C8 C9 C10 171.6(6) . . . . ?
N1 C17 C18 C19 -98.6(9) . . . . ?
N1 C17 C18 C23 85.4(10) . . . . ?
N2 Mg1 O1 C1 -66.9(7) . . . . ?
N2 C9 C10 C11 29.2(8) . . . . ?
N2 C13 C14 C15 176.7(9) . . . . ?
N3 Mg1 O1 C1 149.5(6) . . . . ?
C1 C2 C3 C4 0.6(11) . . . . ?
C1 C6 C7 N1 53.4(9) . . . . ?
C2 C1 C6 C5 2.7(10) . . . . ?
C2 C1 C6 C7 178.6(6) . . . . ?
C2 C3 C4 C5 4.5(11) . . . . ?
C2 C3 C4 C24 -178.8(7) . . . . ?
C3 C4 C5 C6 -6.0(11) . . . . ?
C4 C5 C6 C1 2.5(11) . . . . ?
C4 C5 C6 C7 -173.6(7) . . . . ?
C5 C6 C7 N1 -130.6(7) . . . . ?
C6 C1 C2 C3 -4.2(11) . . . . ?
C6 C1 C2 C25 174.1(6) . . . . ?
C7 N1 C8 C9 -152.3(6) . . . . ?
C7 N1 C17 C18 -63.1(8) . . . . ?
C8 N1 C7 C6 55.9(8) . . . . ?
C8 N1 C17 C18 60.8(8) . . . . ?
C8 C9 C10 C11 -88.5(7) . . . . ?
C9 N2 C12 C11 36.0(7) . . . . ?
C9 N2 C13 C14 167.7(7) . . . . ?
C9 C10 C11 C12 -6.8(8) . . . . ?
C10 C11 C12 N2 -18.0(8) . . . . ?
C12 N2 C9 C8 76.2(7) . . . . ?
C12 N2 C9 C10 -40.3(7) . . . . ?
C12 N2 C13 C14 -80.0(8) . . . . ?
C13 N2 C9 C8 -167.7(6) . . . . ?
C13 N2 C9 C10 75.7(7) . . . . ?
C13 N2 C12 C11 -82.1(7) . . . . ?
C13 C14 C15 C16 -177.3(9) . . . . ?
C17 N1 C7 C6 179.9(6) . . . . ?
C17 N1 C8 C9 85.1(7) . . . . ?
C17 C18 C19 C20 -178.6(8) . . . . ?
C17 C18 C23 C22 178.9(8) . . . . ?
C18 C19 C20 C21 1.8(14) . . . . ?
C19 C18 C23 C22 2.9(13) . . . . ?
C19 C20 C21 C22 -1.3(15) . . . . ?
C20 C21 C22 C23 1.6(14) . . . . ?
C21 C22 C23 C18 -2.4(14) . . . . ?
C23 C18 C19 C20 -2.6(13) . . . . ?
C24 C4 C5 C6 177.3(7) . . . . ?
C25 C2 C3 C4 -177.6(7) . . . . ?
C26 Si1 N3 Si2 -122.2(5) . . . . ?
C26 Si1 N3 Mg1 57.0(5) . . . . ?
C27 Si1 N3 Si2 117.7(5) . . . . ?
C27 Si1 N3 Mg1 -63.0(5) . . . . ?
C28 Si1 N3 Si2 -3.4(6) . . . . ?
C28 Si1 N3 Mg1 175.9(4) . . . . ?
C29 Si2 N3 Si1 -59.9(6) . . . . ?
C29 Si2 N3 Mg1 120.9(5) . . . . ?
C30 Si2 N3 Si1 64.0(6) . . . . ?
C30 Si2 N3 Mg1 -115.2(5) . . . . ?
C31 Si2 N3 Si1 -177.3(4) . . . . ?
C31 Si2 N3 Mg1 3.5(6) . . . . ?
Si3 Mg2 O2 C32 -149.8(7) . . . . ?
Si4 Mg2 O2 C32 -156.3(6) . . . . ?
Mg2 Si3 N6 Si4 177.7(7) . . . . ?
Mg2 Si4 N6 Si3 -177.4(8) . . . . ?
Mg2 O2 C32 C33 -146.7(6) . . . . ?
Mg2 O2 C32 C37 30.4(10) . . . . ?
Mg2 N4 C38 C37 58.5(7) . . . . ?
Mg2 N4 C39 C40 -25.6(7) . . . . ?
Mg2 N4 C48 C49 -174.5(5) . . . . ?
Mg2 N5 C40 C39 -48.5(6) . . . . ?
Mg2 N5 C40 C41 -169.2(5) . . . . ?
Mg2 N5 C43 C42 156.3(5) . . . . ?
Mg2 N5 C44 C45 52.3(9) . . . . ?
O2 C32 C33 C34 -179.5(7) . . . . ?
O2 C32 C33 C55 -1.1(10) . . . . ?
O2 C32 C37 C36 -179.5(7) . . . . ?
O2 C32 C37 C38 6.9(10) . . . . ?
N4 Mg2 O2 C32 -18.8(7) . . . . ?
N4 C39 C40 N5 53.0(8) . . . . ?
N4 C39 C40 C41 171.2(6) . . . . ?
N4 C48 C49 C50 -84.6(10) . . . . ?
N4 C48 C49 C54 99.5(9) . . . . ?
N5 Mg2 O2 C32 65.6(7) . . . . ?
N5 C40 C41 C42 17.7(8) . . . . ?
N5 C44 C45 C46 68.8(15) . . . . ?
N6 Mg2 O2 C32 -152.0(6) . . . . ?
C32 C33 C34 C35 -2.4(12) . . . . ?
C32 C37 C38 N4 -57.5(9) . . . . ?
C33 C32 C37 C36 -2.4(10) . . . . ?
C33 C32 C37 C38 -175.9(6) . . . . ?
C33 C34 C35 C36 0.4(11) . . . . ?
C33 C34 C35 C56 177.9(8) . . . . ?
C34 C35 C36 C37 0.5(11) . . . . ?
C35 C36 C37 C32 0.5(11) . . . . ?
C35 C36 C37 C38 174.1(7) . . . . ?
C36 C37 C38 N4 128.9(7) . . . . ?
C37 C32 C33 C34 3.3(11) . . . . ?
C37 C32 C33 C55 -178.2(6) . . . . ?
C38 N4 C39 C40 90.8(7) . . . . ?
C38 N4 C48 C49 68.6(8) . . . . ?
C39 N4 C38 C37 -57.3(8) . . . . ?
C39 N4 C48 C49 -56.5(8) . . . . ?
C39 C40 C41 C42 -101.8(7) . . . . ?
C40 N5 C43 C42 39.7(7) . . . . ?
C40 N5 C44 C45 161.5(8) . . . . ?
C40 C41 C42 C43 7.0(8) . . . . ?
C41 C42 C43 N5 -29.2(8) . . . . ?
C43 N5 C40 C39 85.7(6) . . . . ?
C43 N5 C40 C41 -35.0(7) . . . . ?
C43 N5 C44 C45 -88.4(9) . . . . ?
C44 N5 C40 C39 -158.7(6) . . . . ?
C44 N5 C40 C41 80.6(7) . . . . ?
C44 N5 C43 C42 -75.4(7) . . . . ?
C44 C45 C46 C47 169.0(9) . . . . ?
C48 N4 C38 C37 177.7(6) . . . . ?
C48 N4 C39 C40 -146.2(6) . . . . ?
C48 C49 C50 C51 -178.3(8) . . . . ?
C48 C49 C54 C53 177.0(9) . . . . ?
C49 C50 C51 C52 1.4(14) . . . . ?
C50 C49 C54 C53 0.9(14) . . . . ?
C50 C51 C52 C53 0.9(16) . . . . ?
C51 C52 C53 C54 -2.3(17) . . . . ?
C52 C53 C54 C49 1.3(16) . . . . ?
C54 C49 C50 C51 -2.3(13) . . . . ?
C55 C33 C34 C35 179.2(6) . . . . ?
C56 C35 C36 C37 -177.0(7) . . . . ?
C57 Si3 N6 Si4 -122.5(6) . . . . ?
C57 Si3 N6 Mg2 59.8(6) . . . . ?
C58 Si3 N6 Si4 117.8(6) . . . . ?
C58 Si3 N6 Mg2 -59.9(5) . . . . ?
C59 Si3 N6 Si4 -3.8(7) . . . . ?
C59 Si3 N6 Mg2 178.5(4) . . . . ?
C60 Si4 N6 Si3 -63.8(6) . . . . ?
C60 Si4 N6 Mg2 113.6(5) . . . . ?
C61 Si4 N6 Si3 61.8(6) . . . . ?
C61 Si4 N6 Mg2 -120.8(5) . . . . ?
C62 Si4 N6 Si3 179.9(5) . . . . ?
C62 Si4 N6 Mg2 -2.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dm13235_0m
_database_code_depnum_ccdc_archive 'CCDC 1450913'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H136 Mg2 N6 O2 Si4'
_chemical_formula_weight         1374.93

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   10.578(3)
_cell_length_b                   17.438(5)
_cell_length_c                   23.315(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.208(5)
_cell_angle_gamma                90.00
_cell_volume                     4233(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    4531
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      30.28

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9620
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29633
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_sigmaI/netI    0.1612
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.89
_diffrn_reflns_theta_max         26.00
_reflns_number_total             16449
_reflns_number_gt                9812
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(13)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         16449
_refine_ls_number_parameters     873
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.1670
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   0.992
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.91916(15) 1.00927(10) 0.04085(7) 0.0251(4) Uani 1 1 d . . .
Mg2 Mg 0.01485(15) 0.40568(9) 0.44950(7) 0.0193(4) Uani 1 1 d . . .
N1 N 0.7570(4) 0.9421(2) 0.05712(16) 0.0245(9) Uani 1 1 d . . .
N2 N 0.8103(4) 1.1050(2) 0.06906(17) 0.0269(10) Uani 1 1 d . . .
N3 N 1.0933(4) 0.9672(2) 0.07401(17) 0.0275(10) Uani 1 1 d . . .
N4 N -0.0191(3) 0.3801(2) 0.53778(16) 0.0193(9) Uani 1 1 d . . .
N5 N -0.1970(4) 0.3992(2) 0.42904(15) 0.0192(9) Uani 1 1 d . . .
N6 N 0.0869(4) 0.3330(2) 0.39607(17) 0.0247(9) Uani 1 1 d . . .
O1 O 0.8711(3) 1.01005(19) -0.04104(12) 0.0248(8) Uani 1 1 d . . .
O2 O 0.1043(3) 0.49619(18) 0.47658(13) 0.0226(8) Uani 1 1 d . . .
Si1 Si 1.17498(14) 0.93889(9) 0.02047(7) 0.0339(4) Uani 1 1 d . . .
Si2 Si 1.15698(14) 0.95883(9) 0.14564(6) 0.0307(4) Uani 1 1 d . . .
Si3 Si 0.09989(13) 0.37427(8) 0.33163(6) 0.0260(3) Uani 1 1 d . . .
Si4 Si 0.15349(14) 0.24723(8) 0.41959(6) 0.0287(3) Uani 1 1 d . . .
C1 C 0.7582(5) 0.9889(3) -0.0740(2) 0.0246(11) Uani 1 1 d . . .
C2 C 0.7186(5) 1.0187(3) -0.13100(19) 0.0242(11) Uani 1 1 d . . .
C3 C 0.6031(5) 0.9944(3) -0.1625(2) 0.0268(12) Uani 1 1 d . . .
H3 H 0.5762 1.0147 -0.2005 0.032 Uiso 1 1 calc R . .
C4 C 0.5224(5) 0.9408(3) -0.1412(2) 0.0249(11) Uani 1 1 d . . .
C5 C 0.5631(5) 0.9132(3) -0.0861(2) 0.0261(12) Uani 1 1 d . . .
H5 H 0.5103 0.8777 -0.0703 0.031 Uiso 1 1 calc R . .
C6 C 0.6797(5) 0.9356(3) -0.05235(19) 0.0226(11) Uani 1 1 d . . .
C7 C 0.7238(5) 0.8938(3) 0.0042(2) 0.0282(12) Uani 1 1 d . . .
H7A H 0.6552 0.8577 0.0103 0.034 Uiso 1 1 calc R . .
H7B H 0.8002 0.8628 0.0002 0.034 Uiso 1 1 calc R . .
C8 C 0.6540(5) 0.9973(3) 0.0647(2) 0.0284(12) Uani 1 1 d . . .
H8A H 0.5931 0.9719 0.0863 0.034 Uiso 1 1 calc R . .
H8B H 0.6059 1.0120 0.0258 0.034 Uiso 1 1 calc R . .
C9 C 0.7071(5) 1.0694(3) 0.0975(2) 0.0283(12) Uani 1 1 d . . .
H9 H 0.7425 1.0566 0.1390 0.034 Uiso 1 1 calc R . .
C10 C 0.6038(5) 1.1304(3) 0.0946(2) 0.0360(14) Uani 1 1 d . . .
H10A H 0.6197 1.1632 0.1298 0.043 Uiso 1 1 calc R . .
H10B H 0.5179 1.1066 0.0914 0.043 Uiso 1 1 calc R . .
C11 C 0.6132(6) 1.1776(4) 0.0396(2) 0.0409(15) Uani 1 1 d . . .
H11A H 0.6206 1.2329 0.0489 0.049 Uiso 1 1 calc R . .
H11B H 0.5364 1.1693 0.0092 0.049 Uiso 1 1 calc R . .
C12 C 0.7351(5) 1.1482(3) 0.0189(2) 0.0312(13) Uani 1 1 d . . .
H12A H 0.7120 1.1142 -0.0153 0.037 Uiso 1 1 calc R . .
H12B H 0.7860 1.1918 0.0080 0.037 Uiso 1 1 calc R . .
C13 C 0.8895(5) 1.1606(3) 0.1093(2) 0.0317(13) Uani 1 1 d . . .
H13A H 0.9041 1.1398 0.1494 0.038 Uiso 1 1 calc R . .
H13B H 0.8419 1.2095 0.1093 0.038 Uiso 1 1 calc R . .
C14 C 1.0177(5) 1.1757(3) 0.0911(2) 0.0327(13) Uani 1 1 d . . .
H14A H 1.0030 1.1983 0.0515 0.039 Uiso 1 1 calc R . .
H14B H 1.0637 1.1265 0.0895 0.039 Uiso 1 1 calc R . .
C15 C 1.1011(6) 1.2300(3) 0.1331(3) 0.0455(16) Uani 1 1 d . . .
H15A H 1.1148 1.2079 0.1728 0.055 Uiso 1 1 calc R . .
H15B H 1.0558 1.2796 0.1342 0.055 Uiso 1 1 calc R . .
C16 C 1.2329(7) 1.2444(5) 0.1150(4) 0.076(2) Uani 1 1 d . . .
H16A H 1.2803 1.1959 0.1162 0.115 Uiso 1 1 calc R . .
H16B H 1.2822 1.2811 0.1419 0.115 Uiso 1 1 calc R . .
H16C H 1.2197 1.2652 0.0753 0.115 Uiso 1 1 calc R . .
C17 C 0.7965(5) 0.8922(3) 0.1090(2) 0.0268(12) Uani 1 1 d . . .
H17A H 0.8092 0.9257 0.1439 0.032 Uiso 1 1 calc R . .
H17B H 0.8814 0.8701 0.1062 0.032 Uiso 1 1 calc R . .
C18 C 0.7106(5) 0.8272(3) 0.1201(2) 0.0258(12) Uani 1 1 d . . .
C19 C 0.7283(6) 0.7547(3) 0.0993(2) 0.0392(14) Uani 1 1 d . . .
H19 H 0.7932 0.7465 0.0765 0.047 Uiso 1 1 calc R . .
C20 C 0.6532(7) 0.6932(4) 0.1110(3) 0.0562(19) Uani 1 1 d . . .
H20 H 0.6667 0.6438 0.0961 0.067 Uiso 1 1 calc R . .
C21 C 0.5589(7) 0.7039(4) 0.1444(3) 0.058(2) Uani 1 1 d . . .
H21 H 0.5077 0.6619 0.1526 0.069 Uiso 1 1 calc R . .
C22 C 0.5396(6) 0.7760(4) 0.1657(3) 0.0514(18) Uani 1 1 d . . .
H22 H 0.4748 0.7836 0.1886 0.062 Uiso 1 1 calc R . .
C23 C 0.6149(5) 0.8375(3) 0.1537(2) 0.0369(14) Uani 1 1 d . . .
H23 H 0.6010 0.8869 0.1686 0.044 Uiso 1 1 calc R . .
C24 C 0.3951(5) 0.9166(3) -0.1800(2) 0.0331(13) Uani 1 1 d . . .
C25 C 0.4271(6) 0.8815(4) -0.2370(2) 0.0460(16) Uani 1 1 d . . .
H25A H 0.3472 0.8697 -0.2638 0.069 Uiso 1 1 calc R . .
H25B H 0.4769 0.8344 -0.2278 0.069 Uiso 1 1 calc R . .
H25C H 0.4775 0.9184 -0.2553 0.069 Uiso 1 1 calc R . .
C26 C 0.3270(6) 0.8544(4) -0.1503(2) 0.0484(17) Uani 1 1 d . . .
H26A H 0.3036 0.8751 -0.1146 0.073 Uiso 1 1 calc R . .
H26B H 0.3847 0.8105 -0.1407 0.073 Uiso 1 1 calc R . .
H26C H 0.2492 0.8379 -0.1768 0.073 Uiso 1 1 calc R . .
C27 C 0.3059(6) 0.9827(4) -0.1941(3) 0.0501(17) Uani 1 1 d . . .
H27A H 0.2289 0.9660 -0.2210 0.075 Uiso 1 1 calc R . .
H27B H 0.3487 1.0235 -0.2123 0.075 Uiso 1 1 calc R . .
H27C H 0.2813 1.0021 -0.1582 0.075 Uiso 1 1 calc R . .
C28 C 0.8069(5) 1.0733(3) -0.1580(2) 0.0298(12) Uani 1 1 d . . .
C29 C 0.7462(6) 1.1001(3) -0.2191(2) 0.0386(15) Uani 1 1 d . . .
H29A H 0.6627 1.1237 -0.2179 0.058 Uiso 1 1 calc R . .
H29B H 0.7343 1.0560 -0.2456 0.058 Uiso 1 1 calc R . .
H29C H 0.8026 1.1377 -0.2331 0.058 Uiso 1 1 calc R . .
C30 C 0.9307(5) 1.0307(3) -0.1634(2) 0.0356(14) Uani 1 1 d . . .
H30A H 0.9847 1.0637 -0.1831 0.053 Uiso 1 1 calc R . .
H30B H 0.9095 0.9838 -0.1862 0.053 Uiso 1 1 calc R . .
H30C H 0.9770 1.0175 -0.1245 0.053 Uiso 1 1 calc R . .
C31 C 0.8399(6) 1.1458(3) -0.1206(2) 0.0391(14) Uani 1 1 d . . .
H31A H 0.7610 1.1743 -0.1186 0.059 Uiso 1 1 calc R . .
H31B H 0.8985 1.1782 -0.1381 0.059 Uiso 1 1 calc R . .
H31C H 0.8813 1.1309 -0.0812 0.059 Uiso 1 1 calc R . .
C32 C 1.3271(6) 0.8810(5) 0.0455(3) 0.069(2) Uani 1 1 d . . .
H32A H 1.3748 0.9031 0.0816 0.104 Uiso 1 1 calc R . .
H32B H 1.3806 0.8822 0.0153 0.104 Uiso 1 1 calc R . .
H32C H 1.3042 0.8278 0.0526 0.104 Uiso 1 1 calc R . .
C33 C 1.0767(5) 0.8725(3) -0.0329(2) 0.0402(14) Uani 1 1 d . . .
H33A H 1.0522 0.8274 -0.0123 0.060 Uiso 1 1 calc R . .
H33B H 1.1273 0.8563 -0.0622 0.060 Uiso 1 1 calc R . .
H33C H 0.9991 0.8992 -0.0522 0.060 Uiso 1 1 calc R . .
C34 C 1.2232(7) 1.0256(4) -0.0186(3) 0.066(2) Uani 1 1 d . . .
H34A H 1.1466 1.0558 -0.0342 0.099 Uiso 1 1 calc R . .
H34B H 1.2654 1.0091 -0.0507 0.099 Uiso 1 1 calc R . .
H34C H 1.2827 1.0571 0.0087 0.099 Uiso 1 1 calc R . .
C35 C 1.3193(6) 1.0057(4) 0.1670(3) 0.0528(17) Uani 1 1 d . . .
H35A H 1.3801 0.9823 0.1450 0.079 Uiso 1 1 calc R . .
H35B H 1.3501 0.9985 0.2088 0.079 Uiso 1 1 calc R . .
H35C H 1.3118 1.0607 0.1582 0.079 Uiso 1 1 calc R . .
C36 C 1.1739(6) 0.8559(4) 0.1689(3) 0.0517(17) Uani 1 1 d . . .
H36A H 1.0888 0.8321 0.1642 0.078 Uiso 1 1 calc R . .
H36B H 1.2153 0.8532 0.2100 0.078 Uiso 1 1 calc R . .
H36C H 1.2265 0.8287 0.1449 0.078 Uiso 1 1 calc R . .
C37 C 1.0588(5) 1.0061(4) 0.1940(2) 0.0403(14) Uani 1 1 d . . .
H37A H 1.0781 1.0611 0.1962 0.060 Uiso 1 1 calc R . .
H37B H 1.0791 0.9836 0.2331 0.060 Uiso 1 1 calc R . .
H37C H 0.9675 0.9986 0.1783 0.060 Uiso 1 1 calc R . .
C38 C 0.1593(4) 0.5165(3) 0.53013(19) 0.0184(10) Uani 1 1 d . . .
C39 C 0.2785(4) 0.5568(3) 0.54088(19) 0.0178(10) Uani 1 1 d . . .
C40 C 0.3254(5) 0.5800(3) 0.5979(2) 0.0208(11) Uani 1 1 d . . .
H40 H 0.4047 0.6069 0.6048 0.025 Uiso 1 1 calc R . .
C41 C 0.2648(5) 0.5670(3) 0.6461(2) 0.0241(11) Uani 1 1 d . . .
C42 C 0.1507(4) 0.5242(3) 0.63333(19) 0.0211(11) Uani 1 1 d . . .
H42 H 0.1065 0.5121 0.6643 0.025 Uiso 1 1 calc R . .
C43 C 0.1004(4) 0.4991(3) 0.57843(19) 0.0189(10) Uani 1 1 d . . .
C44 C -0.0252(4) 0.4552(3) 0.56785(19) 0.0214(11) Uani 1 1 d . . .
H44A H -0.0523 0.4460 0.6058 0.026 Uiso 1 1 calc R . .
H44B H -0.0918 0.4874 0.5441 0.026 Uiso 1 1 calc R . .
C45 C -0.1488(4) 0.3433(3) 0.5290(2) 0.0212(11) Uani 1 1 d . . .
H45A H -0.1798 0.3418 0.5666 0.025 Uiso 1 1 calc R . .
H45B H -0.1418 0.2898 0.5157 0.025 Uiso 1 1 calc R . .
C46 C -0.2456(4) 0.3862(3) 0.48451(19) 0.0204(11) Uani 1 1 d . . .
H46 H -0.2668 0.4365 0.5011 0.025 Uiso 1 1 calc R . .
C47 C -0.3696(4) 0.3369(3) 0.4688(2) 0.0246(11) Uani 1 1 d . . .
H47A H -0.3729 0.2970 0.4987 0.030 Uiso 1 1 calc R . .
H47B H -0.4473 0.3694 0.4656 0.030 Uiso 1 1 calc R . .
C48 C -0.3598(5) 0.3006(3) 0.4101(2) 0.0342(13) Uani 1 1 d . . .
H48A H -0.4300 0.3191 0.3794 0.041 Uiso 1 1 calc R . .
H48B H -0.3650 0.2440 0.4123 0.041 Uiso 1 1 calc R . .
C49 C -0.2290(5) 0.3253(3) 0.3970(2) 0.0263(12) Uani 1 1 d . . .
H49A H -0.1630 0.2860 0.4107 0.032 Uiso 1 1 calc R . .
H49B H -0.2335 0.3329 0.3546 0.032 Uiso 1 1 calc R . .
C50 C -0.2675(5) 0.4625(3) 0.3942(2) 0.0263(11) Uani 1 1 d U . .
H50A H -0.3608 0.4554 0.3930 0.032 Uiso 1 1 calc R . .
H50B H -0.2516 0.4591 0.3537 0.032 Uiso 1 1 calc R . .
C51 C -0.2295(5) 0.5426(3) 0.4180(2) 0.0345(11) Uani 1 1 d U . .
H51A H -0.2616 0.5503 0.4549 0.041 Uiso 1 1 calc R . .
H51B H -0.1347 0.5467 0.4265 0.041 Uiso 1 1 calc R . .
C52 C -0.2833(6) 0.6043(4) 0.3752(3) 0.0654(16) Uani 1 1 d DU . .
H52A H -0.2798 0.6524 0.3979 0.078 Uiso 1 1 calc R . .
H52B H -0.2210 0.6103 0.3484 0.078 Uiso 1 1 calc R . .
C53 C -0.4137(7) 0.6025(5) 0.3373(4) 0.100(3) Uani 1 1 d DU . .
H53A H -0.4362 0.5495 0.3259 0.150 Uiso 1 1 calc R . .
H53B H -0.4126 0.6335 0.3023 0.150 Uiso 1 1 calc R . .
H53C H -0.4774 0.6234 0.3589 0.150 Uiso 1 1 calc R . .
C54 C 0.0817(5) 0.3276(3) 0.5704(2) 0.0228(11) Uani 1 1 d . . .
H54A H 0.1647 0.3552 0.5763 0.027 Uiso 1 1 calc R . .
H54B H 0.0899 0.2830 0.5451 0.027 Uiso 1 1 calc R . .
C55 C 0.0616(5) 0.2977(3) 0.6287(2) 0.0236(11) Uani 1 1 d . . .
C56 C 0.1125(5) 0.3327(3) 0.6806(2) 0.0358(14) Uani 1 1 d . . .
H56 H 0.1584 0.3794 0.6799 0.043 Uiso 1 1 calc R . .
C57 C 0.0985(6) 0.3019(3) 0.7327(2) 0.0432(15) Uani 1 1 d . . .
H57 H 0.1336 0.3278 0.7678 0.052 Uiso 1 1 calc R . .
C58 C 0.0338(5) 0.2331(3) 0.7353(2) 0.0341(14) Uani 1 1 d . . .
H58 H 0.0236 0.2119 0.7717 0.041 Uiso 1 1 calc R . .
C59 C -0.0148(5) 0.1970(3) 0.6845(2) 0.0316(13) Uani 1 1 d . . .
H59 H -0.0581 0.1495 0.6858 0.038 Uiso 1 1 calc R . .
C60 C -0.0028(5) 0.2274(3) 0.6315(2) 0.0278(12) Uani 1 1 d . . .
H60 H -0.0379 0.2010 0.5966 0.033 Uiso 1 1 calc R . .
C61 C 0.3166(5) 0.5942(3) 0.7070(2) 0.0273(12) Uani 1 1 d . . .
C62 C 0.3380(5) 0.5250(3) 0.7477(2) 0.0306(12) Uani 1 1 d . . .
H62A H 0.2548 0.5024 0.7512 0.046 Uiso 1 1 calc R . .
H62B H 0.3824 0.5414 0.7862 0.046 Uiso 1 1 calc R . .
H62C H 0.3903 0.4868 0.7318 0.046 Uiso 1 1 calc R . .
C63 C 0.4458(5) 0.6362(3) 0.7123(2) 0.0369(14) Uani 1 1 d . . .
H63A H 0.5100 0.6015 0.7009 0.055 Uiso 1 1 calc R . .
H63B H 0.4741 0.6528 0.7527 0.055 Uiso 1 1 calc R . .
H63C H 0.4358 0.6811 0.6866 0.055 Uiso 1 1 calc R . .
C64 C 0.2193(6) 0.6486(3) 0.7279(2) 0.0426(15) Uani 1 1 d . . .
H64A H 0.2027 0.6923 0.7013 0.064 Uiso 1 1 calc R . .
H64B H 0.2545 0.6670 0.7672 0.064 Uiso 1 1 calc R . .
H64C H 0.1389 0.6210 0.7286 0.064 Uiso 1 1 calc R . .
C65 C 0.3515(5) 0.5704(3) 0.4912(2) 0.0226(11) Uani 1 1 d . . .
C66 C 0.3814(5) 0.4935(3) 0.4644(2) 0.0321(13) Uani 1 1 d . . .
H66A H 0.3009 0.4664 0.4497 0.048 Uiso 1 1 calc R . .
H66B H 0.4347 0.4621 0.4942 0.048 Uiso 1 1 calc R . .
H66C H 0.4276 0.5028 0.4322 0.048 Uiso 1 1 calc R . .
C67 C 0.2736(5) 0.6215(3) 0.4445(2) 0.0336(13) Uani 1 1 d . . .
H67A H 0.3215 0.6292 0.4126 0.050 Uiso 1 1 calc R . .
H67B H 0.2582 0.6713 0.4616 0.050 Uiso 1 1 calc R . .
H67C H 0.1912 0.5969 0.4294 0.050 Uiso 1 1 calc R . .
C68 C 0.4815(5) 0.6099(3) 0.5124(2) 0.0364(14) Uani 1 1 d . . .
H68A H 0.5246 0.6191 0.4791 0.055 Uiso 1 1 calc R . .
H68B H 0.5354 0.5768 0.5407 0.055 Uiso 1 1 calc R . .
H68C H 0.4674 0.6589 0.5308 0.055 Uiso 1 1 calc R . .
C69 C 0.0408(6) 0.4753(3) 0.3306(2) 0.0347(13) Uani 1 1 d . . .
H69A H -0.0502 0.4755 0.3341 0.052 Uiso 1 1 calc R . .
H69B H 0.0510 0.4998 0.2939 0.052 Uiso 1 1 calc R . .
H69C H 0.0905 0.5037 0.3633 0.052 Uiso 1 1 calc R . .
C70 C 0.2673(5) 0.3815(4) 0.3158(2) 0.0430(15) Uani 1 1 d . . .
H70A H 0.3208 0.4112 0.3467 0.064 Uiso 1 1 calc R . .
H70B H 0.2652 0.4073 0.2783 0.064 Uiso 1 1 calc R . .
H70C H 0.3034 0.3300 0.3143 0.064 Uiso 1 1 calc R . .
C71 C -0.0008(6) 0.3256(3) 0.2673(2) 0.0386(14) Uani 1 1 d . . .
H71A H 0.0318 0.2736 0.2634 0.058 Uiso 1 1 calc R . .
H71B H 0.0036 0.3549 0.2318 0.058 Uiso 1 1 calc R . .
H71C H -0.0901 0.3230 0.2732 0.058 Uiso 1 1 calc R . .
C72 C 0.2083(7) 0.1860(4) 0.3617(3) 0.0562(19) Uani 1 1 d . . .
H72A H 0.1365 0.1784 0.3293 0.084 Uiso 1 1 calc R . .
H72B H 0.2377 0.1362 0.3784 0.084 Uiso 1 1 calc R . .
H72C H 0.2790 0.2118 0.3474 0.084 Uiso 1 1 calc R . .
C73 C 0.0389(5) 0.1821(3) 0.4483(2) 0.0346(13) Uani 1 1 d . . .
H73A H -0.0027 0.2100 0.4763 0.052 Uiso 1 1 calc R . .
H73B H 0.0858 0.1380 0.4676 0.052 Uiso 1 1 calc R . .
H73C H -0.0265 0.1641 0.4159 0.052 Uiso 1 1 calc R . .
C74 C 0.2973(5) 0.2642(4) 0.4772(2) 0.0411(15) Uani 1 1 d . . .
H74A H 0.3703 0.2789 0.4590 0.062 Uiso 1 1 calc R . .
H74B H 0.3182 0.2172 0.4999 0.062 Uiso 1 1 calc R . .
H74C H 0.2788 0.3055 0.5031 0.062 Uiso 1 1 calc R . .
C75 C 0.4740(7) 0.3920(4) 0.6258(3) 0.066(2) Uani 1 1 d . . .
H75 H 0.3919 0.4121 0.6097 0.079 Uiso 1 1 calc R . .
C76 C 0.4870(11) 0.3139(5) 0.6361(4) 0.100(3) Uani 1 1 d . . .
H76 H 0.4155 0.2801 0.6288 0.120 Uiso 1 1 calc R . .
C77 C 0.6139(16) 0.2871(6) 0.6585(4) 0.114(5) Uani 1 1 d . . .
H77 H 0.6289 0.2338 0.6649 0.137 Uiso 1 1 calc R . .
C78 C 0.7077(10) 0.3346(9) 0.6699(4) 0.104(4) Uani 1 1 d . . .
H78 H 0.7906 0.3154 0.6855 0.125 Uiso 1 1 calc R . .
C79 C 0.6932(8) 0.4118(7) 0.6605(3) 0.081(3) Uani 1 1 d . . .
H79 H 0.7647 0.4454 0.6694 0.097 Uiso 1 1 calc R . .
C80 C 0.5738(6) 0.4399(4) 0.6380(3) 0.0583(18) Uani 1 1 d . . .
H80 H 0.5620 0.4933 0.6310 0.070 Uiso 1 1 calc R . .


_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 1.887(3) . ?
Mg1 N3 2.006(4) . ?
Mg1 N1 2.166(4) . ?
Mg1 N2 2.194(5) . ?
Mg1 Si1 3.084(2) . ?
Mg2 O2 1.890(4) . ?
Mg2 N6 2.018(4) . ?
Mg2 N4 2.197(4) . ?
Mg2 N5 2.210(4) . ?
Mg2 Si3 3.088(2) . ?
Mg2 Si4 3.261(2) . ?
N1 C7 1.484(6) . ?
N1 C8 1.487(6) . ?
N1 C17 1.489(6) . ?
N2 C12 1.496(6) . ?
N2 C13 1.497(6) . ?
N2 C9 1.507(6) . ?
N3 Si2 1.693(4) . ?
N3 Si1 1.712(4) . ?
N4 C44 1.493(6) . ?
N4 C45 1.496(6) . ?
N4 C54 1.504(6) . ?
N5 C50 1.491(6) . ?
N5 C46 1.491(5) . ?
N5 C49 1.497(6) . ?
N6 Si3 1.693(4) . ?
N6 Si4 1.703(4) . ?
O1 C1 1.351(6) . ?
O2 C38 1.329(5) . ?
Si1 C33 1.874(6) . ?
Si1 C34 1.882(7) . ?
Si1 C32 1.902(7) . ?
Si2 C37 1.856(6) . ?
Si2 C36 1.874(6) . ?
Si2 C35 1.887(6) . ?
Si3 C69 1.868(5) . ?
Si3 C70 1.876(5) . ?
Si3 C71 1.881(6) . ?
Si4 C74 1.866(6) . ?
Si4 C73 1.869(5) . ?
Si4 C72 1.890(6) . ?
C1 C6 1.399(7) . ?
C1 C2 1.419(6) . ?
C2 C3 1.377(7) . ?
C2 C28 1.544(7) . ?
C3 C4 1.413(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(7) . ?
C4 C24 1.543(7) . ?
C5 C6 1.397(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.506(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.527(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.518(7) . ?
C9 H9 1.0000 . ?
C10 C11 1.541(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.543(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.514(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.527(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.547(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.504(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.380(7) . ?
C18 C23 1.398(7) . ?
C19 C20 1.389(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C27 1.489(8) . ?
C24 C26 1.533(8) . ?
C24 C25 1.553(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.528(7) . ?
C28 C30 1.529(7) . ?
C28 C31 1.541(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.413(6) . ?
C38 C39 1.427(6) . ?
C39 C40 1.394(6) . ?
C39 C65 1.519(6) . ?
C40 C41 1.407(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.405(7) . ?
C41 C61 1.505(7) . ?
C42 C43 1.368(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.515(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.519(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.557(6) . ?
C46 H46 1.0000 . ?
C47 C48 1.529(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.531(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.529(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.509(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.501(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.506(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.375(7) . ?
C55 C60 1.410(7) . ?
C56 C57 1.361(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.388(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.359(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.372(7) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.528(7) . ?
C61 C63 1.536(7) . ?
C61 C64 1.541(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C67 1.530(7) . ?
C65 C66 1.537(7) . ?
C65 C68 1.539(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C80 1.337(9) . ?
C75 C76 1.385(10) . ?
C75 H75 0.9500 . ?
C76 C77 1.431(15) . ?
C76 H76 0.9500 . ?
C77 C78 1.284(15) . ?
C77 H77 0.9500 . ?
C78 C79 1.369(14) . ?
C78 H78 0.9500 . ?
C79 C80 1.369(10) . ?
C79 H79 0.9500 . ?
C80 H80 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
O1 Mg1 N3 117.20(17) . . ?
O1 Mg1 N1 95.81(15) . . ?
N3 Mg1 N1 115.87(17) . . ?
O1 Mg1 N2 103.66(16) . . ?
N3 Mg1 N2 131.13(18) . . ?
N1 Mg1 N2 83.39(16) . . ?
O1 Mg1 Si1 86.19(12) . . ?
N3 Mg1 Si1 31.01(12) . . ?
N1 Mg1 Si1 123.77(13) . . ?
N2 Mg1 Si1 150.50(13) . . ?
O2 Mg2 N6 120.58(17) . . ?
O2 Mg2 N4 90.69(15) . . ?
N6 Mg2 N4 126.38(16) . . ?
O2 Mg2 N5 122.91(16) . . ?
N6 Mg2 N5 108.30(16) . . ?
N4 Mg2 N5 82.17(14) . . ?
O2 Mg2 Si3 103.76(11) . . ?
N6 Mg2 Si3 30.47(12) . . ?
N4 Mg2 Si3 156.84(12) . . ?
N5 Mg2 Si3 104.06(11) . . ?
O2 Mg2 Si4 124.16(12) . . ?
N6 Mg2 Si4 26.23(12) . . ?
N4 Mg2 Si4 100.52(11) . . ?
N5 Mg2 Si4 112.81(11) . . ?
Si3 Mg2 Si4 56.39(5) . . ?
C7 N1 C8 113.3(4) . . ?
C7 N1 C17 109.6(4) . . ?
C8 N1 C17 112.8(4) . . ?
C7 N1 Mg1 103.8(3) . . ?
C8 N1 Mg1 106.9(3) . . ?
C17 N1 Mg1 109.9(3) . . ?
C12 N2 C13 108.9(4) . . ?
C12 N2 C9 103.0(4) . . ?
C13 N2 C9 111.1(4) . . ?
C12 N2 Mg1 112.6(3) . . ?
C13 N2 Mg1 114.6(3) . . ?
C9 N2 Mg1 106.1(3) . . ?
Si2 N3 Si1 122.0(2) . . ?
Si2 N3 Mg1 126.1(2) . . ?
Si1 N3 Mg1 111.9(2) . . ?
C44 N4 C45 109.0(3) . . ?
C44 N4 C54 112.5(3) . . ?
C45 N4 C54 111.0(3) . . ?
C44 N4 Mg2 106.8(3) . . ?
C45 N4 Mg2 104.9(3) . . ?
C54 N4 Mg2 112.2(3) . . ?
C50 N5 C46 111.6(4) . . ?
C50 N5 C49 108.6(3) . . ?
C46 N5 C49 102.7(3) . . ?
C50 N5 Mg2 118.0(3) . . ?
C46 N5 Mg2 108.2(3) . . ?
C49 N5 Mg2 106.4(3) . . ?
Si3 N6 Si4 124.4(2) . . ?
Si3 N6 Mg2 112.3(2) . . ?
Si4 N6 Mg2 122.2(2) . . ?
C1 O1 Mg1 128.7(3) . . ?
C38 O2 Mg2 130.3(3) . . ?
N3 Si1 C33 111.7(2) . . ?
N3 Si1 C34 109.7(3) . . ?
C33 Si1 C34 109.9(3) . . ?
N3 Si1 C32 116.0(3) . . ?
C33 Si1 C32 102.5(3) . . ?
C34 Si1 C32 106.8(4) . . ?
N3 Si1 Mg1 37.14(14) . . ?
C33 Si1 Mg1 87.09(18) . . ?
C34 Si1 Mg1 94.3(2) . . ?
C32 Si1 Mg1 151.9(2) . . ?
N3 Si2 C37 113.2(2) . . ?
N3 Si2 C36 111.7(3) . . ?
C37 Si2 C36 106.5(3) . . ?
N3 Si2 C35 114.0(2) . . ?
C37 Si2 C35 103.2(3) . . ?
C36 Si2 C35 107.6(3) . . ?
N6 Si3 C69 109.4(2) . . ?
N6 Si3 C70 115.5(2) . . ?
C69 Si3 C70 105.0(3) . . ?
N6 Si3 C71 113.1(2) . . ?
C69 Si3 C71 105.9(3) . . ?
C70 Si3 C71 107.1(3) . . ?
N6 Si3 Mg2 37.19(14) . . ?
C69 Si3 Mg2 72.22(17) . . ?
C70 Si3 Mg2 126.63(19) . . ?
C71 Si3 Mg2 125.21(19) . . ?
N6 Si4 C74 109.3(2) . . ?
N6 Si4 C73 113.1(2) . . ?
C74 Si4 C73 109.6(3) . . ?
N6 Si4 C72 115.3(3) . . ?
C74 Si4 C72 106.8(3) . . ?
C73 Si4 C72 102.3(3) . . ?
N6 Si4 Mg2 31.59(14) . . ?
C74 Si4 Mg2 92.96(19) . . ?
C73 Si4 Mg2 95.37(17) . . ?
C72 Si4 Mg2 146.9(2) . . ?
O1 C1 C6 119.8(4) . . ?
O1 C1 C2 121.1(4) . . ?
C6 C1 C2 119.0(4) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 C28 121.0(4) . . ?
C1 C2 C28 120.6(4) . . ?
C2 C3 C4 123.4(4) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 117.0(4) . . ?
C5 C4 C24 123.4(5) . . ?
C3 C4 C24 119.6(4) . . ?
C4 C5 C6 122.0(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C7 117.6(4) . . ?
C1 C6 C7 121.7(4) . . ?
N1 C7 C6 116.4(4) . . ?
N1 C7 H7A 108.2 . . ?
C6 C7 H7A 108.2 . . ?
N1 C7 H7B 108.2 . . ?
C6 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
N1 C8 C9 112.3(4) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
N2 C9 C10 105.3(4) . . ?
N2 C9 C8 110.5(4) . . ?
C10 C9 C8 110.9(4) . . ?
N2 C9 H9 110.0 . . ?
C10 C9 H9 110.0 . . ?
C8 C9 H9 110.0 . . ?
C9 C10 C11 105.0(4) . . ?
C9 C10 H10A 110.8 . . ?
C11 C10 H10A 110.8 . . ?
C9 C10 H10B 110.8 . . ?
C11 C10 H10B 110.8 . . ?
H10A C10 H10B 108.8 . . ?
C10 C11 C12 105.3(4) . . ?
C10 C11 H11A 110.7 . . ?
C12 C11 H11A 110.7 . . ?
C10 C11 H11B 110.7 . . ?
C12 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
N2 C12 C11 106.3(4) . . ?
N2 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
N2 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
N2 C13 C14 111.5(4) . . ?
N2 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N2 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.9(5) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 111.8(6) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 119.2(4) . . ?
N1 C17 H17A 107.5 . . ?
C18 C17 H17A 107.5 . . ?
N1 C17 H17B 107.5 . . ?
C18 C17 H17B 107.5 . . ?
H17A C17 H17B 107.0 . . ?
C19 C18 C23 118.2(5) . . ?
C19 C18 C17 120.5(5) . . ?
C23 C18 C17 121.3(5) . . ?
C18 C19 C20 121.3(6) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.5(6) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.2(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.6(6) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C27 C24 C26 108.5(5) . . ?
C27 C24 C4 111.7(5) . . ?
C26 C24 C4 111.1(4) . . ?
C27 C24 C25 110.1(5) . . ?
C26 C24 C25 107.4(5) . . ?
C4 C24 C25 108.0(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 107.2(4) . . ?
C29 C28 C31 107.0(4) . . ?
C30 C28 C31 109.4(5) . . ?
C29 C28 C2 112.6(4) . . ?
C30 C28 C2 108.9(4) . . ?
C31 C28 C2 111.5(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C38 C43 120.7(4) . . ?
O2 C38 C39 121.5(4) . . ?
C43 C38 C39 117.8(4) . . ?
C40 C39 C38 117.7(4) . . ?
C40 C39 C65 122.6(4) . . ?
C38 C39 C65 119.7(4) . . ?
C39 C40 C41 125.4(4) . . ?
C39 C40 H40 117.3 . . ?
C41 C40 H40 117.3 . . ?
C42 C41 C40 114.3(4) . . ?
C42 C41 C61 121.5(4) . . ?
C40 C41 C61 124.2(4) . . ?
C43 C42 C41 123.0(4) . . ?
C43 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
C42 C43 C38 121.6(4) . . ?
C42 C43 C44 119.9(4) . . ?
C38 C43 C44 118.4(4) . . ?
N4 C44 C43 114.2(4) . . ?
N4 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
N4 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
N4 C45 C46 111.9(4) . . ?
N4 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
N4 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
N5 C46 C45 111.9(4) . . ?
N5 C46 C47 106.6(4) . . ?
C45 C46 C47 109.0(4) . . ?
N5 C46 H46 109.8 . . ?
C45 C46 H46 109.8 . . ?
C47 C46 H46 109.8 . . ?
C48 C47 C46 104.5(4) . . ?
C48 C47 H47A 110.9 . . ?
C46 C47 H47A 110.9 . . ?
C48 C47 H47B 110.9 . . ?
C46 C47 H47B 110.9 . . ?
H47A C47 H47B 108.9 . . ?
C47 C48 C49 105.6(4) . . ?
C47 C48 H48A 110.6 . . ?
C49 C48 H48A 110.6 . . ?
C47 C48 H48B 110.6 . . ?
C49 C48 H48B 110.6 . . ?
H48A C48 H48B 108.7 . . ?
N5 C49 C48 106.0(4) . . ?
N5 C49 H49A 110.5 . . ?
C48 C49 H49A 110.5 . . ?
N5 C49 H49B 110.5 . . ?
C48 C49 H49B 110.5 . . ?
H49A C49 H49B 108.7 . . ?
N5 C50 C51 113.9(4) . . ?
N5 C50 H50A 108.8 . . ?
C51 C50 H50A 108.8 . . ?
N5 C50 H50B 108.8 . . ?
C51 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C52 C51 C50 111.6(5) . . ?
C52 C51 H51A 109.3 . . ?
C50 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C50 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 125.0(6) . . ?
C53 C52 H52A 106.1 . . ?
C51 C52 H52A 106.1 . . ?
C53 C52 H52B 106.1 . . ?
C51 C52 H52B 106.1 . . ?
H52A C52 H52B 106.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N4 C54 C55 117.8(4) . . ?
N4 C54 H54A 107.9 . . ?
C55 C54 H54A 107.9 . . ?
N4 C54 H54B 107.9 . . ?
C55 C54 H54B 107.9 . . ?
H54A C54 H54B 107.2 . . ?
C56 C55 C60 117.5(5) . . ?
C56 C55 C54 123.0(5) . . ?
C60 C55 C54 119.3(4) . . ?
C57 C56 C55 121.5(5) . . ?
C57 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C56 C57 C58 120.8(5) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 118.4(5) . . ?
C59 C58 H58 120.8 . . ?
C57 C58 H58 120.8 . . ?
C58 C59 C60 121.7(5) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
C59 C60 C55 119.9(5) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C41 C61 C62 109.1(4) . . ?
C41 C61 C63 113.3(4) . . ?
C62 C61 C63 107.2(4) . . ?
C41 C61 C64 109.9(4) . . ?
C62 C61 C64 108.8(4) . . ?
C63 C61 C64 108.4(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C39 C65 C67 110.6(4) . . ?
C39 C65 C66 110.0(4) . . ?
C67 C65 C66 110.0(4) . . ?
C39 C65 C68 111.8(4) . . ?
C67 C65 C68 107.8(4) . . ?
C66 C65 C68 106.5(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si3 C69 H69A 109.5 . . ?
Si3 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
Si3 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si3 C70 H70A 109.5 . . ?
Si3 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
Si3 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si3 C71 H71A 109.5 . . ?
Si3 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si3 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si4 C72 H72A 109.5 . . ?
Si4 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si4 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si4 C73 H73A 109.5 . . ?
Si4 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
Si4 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si4 C74 H74A 109.5 . . ?
Si4 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si4 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C80 C75 C76 121.8(8) . . ?
C80 C75 H75 119.1 . . ?
C76 C75 H75 119.1 . . ?
C75 C76 C77 116.3(9) . . ?
C75 C76 H76 121.9 . . ?
C77 C76 H76 121.9 . . ?
C78 C77 C76 120.3(10) . . ?
C78 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C77 C78 C79 122.8(10) . . ?
C77 C78 H78 118.6 . . ?
C79 C78 H78 118.6 . . ?
C80 C79 C78 118.9(9) . . ?
C80 C79 H79 120.6 . . ?
C78 C79 H79 120.6 . . ?
C75 C80 C79 119.9(8) . . ?
C75 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?

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
O1 Mg1 N1 C7 29.2(3) . . . . ?
N3 Mg1 N1 C7 -94.9(3) . . . . ?
N2 Mg1 N1 C7 132.3(3) . . . . ?
Si1 Mg1 N1 C7 -60.1(3) . . . . ?
O1 Mg1 N1 C8 -90.8(3) . . . . ?
N3 Mg1 N1 C8 145.1(3) . . . . ?
N2 Mg1 N1 C8 12.3(3) . . . . ?
Si1 Mg1 N1 C8 179.9(2) . . . . ?
O1 Mg1 N1 C17 146.4(3) . . . . ?
N3 Mg1 N1 C17 22.3(4) . . . . ?
N2 Mg1 N1 C17 -110.5(3) . . . . ?
Si1 Mg1 N1 C17 57.1(3) . . . . ?
O1 Mg1 N2 C12 -3.5(4) . . . . ?
N3 Mg1 N2 C12 143.3(3) . . . . ?
N1 Mg1 N2 C12 -97.9(3) . . . . ?
Si1 Mg1 N2 C12 103.4(4) . . . . ?
O1 Mg1 N2 C13 -128.6(3) . . . . ?
N3 Mg1 N2 C13 18.2(4) . . . . ?
N1 Mg1 N2 C13 137.0(3) . . . . ?
Si1 Mg1 N2 C13 -21.7(5) . . . . ?
O1 Mg1 N2 C9 108.5(3) . . . . ?
N3 Mg1 N2 C9 -104.8(3) . . . . ?
N1 Mg1 N2 C9 14.1(3) . . . . ?
Si1 Mg1 N2 C9 -144.6(3) . . . . ?
O1 Mg1 N3 Si2 -178.8(2) . . . . ?
N1 Mg1 N3 Si2 -66.7(3) . . . . ?
N2 Mg1 N3 Si2 38.0(4) . . . . ?
Si1 Mg1 N3 Si2 -179.8(5) . . . . ?
O1 Mg1 N3 Si1 1.0(3) . . . . ?
N1 Mg1 N3 Si1 113.1(2) . . . . ?
N2 Mg1 N3 Si1 -142.2(2) . . . . ?
O2 Mg2 N4 C44 29.6(3) . . . . ?
N6 Mg2 N4 C44 159.4(3) . . . . ?
N5 Mg2 N4 C44 -93.6(3) . . . . ?
Si3 Mg2 N4 C44 158.8(3) . . . . ?
Si4 Mg2 N4 C44 154.5(2) . . . . ?
O2 Mg2 N4 C45 145.2(3) . . . . ?
N6 Mg2 N4 C45 -84.9(3) . . . . ?
N5 Mg2 N4 C45 22.1(3) . . . . ?
Si3 Mg2 N4 C45 -85.5(4) . . . . ?
Si4 Mg2 N4 C45 -89.8(3) . . . . ?
O2 Mg2 N4 C54 -94.1(3) . . . . ?
N6 Mg2 N4 C54 35.7(4) . . . . ?
N5 Mg2 N4 C54 142.7(3) . . . . ?
Si3 Mg2 N4 C54 35.1(5) . . . . ?
Si4 Mg2 N4 C54 30.9(3) . . . . ?
O2 Mg2 N5 C50 45.5(4) . . . . ?
N6 Mg2 N5 C50 -103.0(3) . . . . ?
N4 Mg2 N5 C50 131.2(3) . . . . ?
Si3 Mg2 N5 C50 -71.5(3) . . . . ?
Si4 Mg2 N5 C50 -130.6(3) . . . . ?
O2 Mg2 N5 C46 -82.5(3) . . . . ?
N6 Mg2 N5 C46 129.0(3) . . . . ?
N4 Mg2 N5 C46 3.2(3) . . . . ?
Si3 Mg2 N5 C46 160.5(3) . . . . ?
Si4 Mg2 N5 C46 101.4(3) . . . . ?
O2 Mg2 N5 C49 167.7(3) . . . . ?
N6 Mg2 N5 C49 19.2(3) . . . . ?
N4 Mg2 N5 C49 -106.6(3) . . . . ?
Si3 Mg2 N5 C49 50.7(3) . . . . ?
Si4 Mg2 N5 C49 -8.4(3) . . . . ?
O2 Mg2 N6 Si3 -62.6(3) . . . . ?
N4 Mg2 N6 Si3 -179.54(18) . . . . ?
N5 Mg2 N6 Si3 86.7(2) . . . . ?
Si4 Mg2 N6 Si3 -168.7(4) . . . . ?
O2 Mg2 N6 Si4 106.0(3) . . . . ?
N4 Mg2 N6 Si4 -10.9(4) . . . . ?
N5 Mg2 N6 Si4 -104.6(3) . . . . ?
Si3 Mg2 N6 Si4 168.7(4) . . . . ?
N3 Mg1 O1 C1 135.1(4) . . . . ?
N1 Mg1 O1 C1 12.1(4) . . . . ?
N2 Mg1 O1 C1 -72.5(4) . . . . ?
Si1 Mg1 O1 C1 135.6(4) . . . . ?
N6 Mg2 O2 C38 -114.0(4) . . . . ?
N4 Mg2 O2 C38 20.1(4) . . . . ?
N5 Mg2 O2 C38 101.2(4) . . . . ?
Si3 Mg2 O2 C38 -141.6(3) . . . . ?
Si4 Mg2 O2 C38 -83.2(4) . . . . ?
Si2 N3 Si1 C33 127.9(3) . . . . ?
Mg1 N3 Si1 C33 -52.0(3) . . . . ?
Si2 N3 Si1 C34 -110.0(4) . . . . ?
Mg1 N3 Si1 C34 70.1(3) . . . . ?
Si2 N3 Si1 C32 11.0(4) . . . . ?
Mg1 N3 Si1 C32 -168.9(3) . . . . ?
Si2 N3 Si1 Mg1 179.8(4) . . . . ?
O1 Mg1 Si1 N3 -179.1(3) . . . . ?
N1 Mg1 Si1 N3 -84.6(3) . . . . ?
N2 Mg1 Si1 N3 69.6(3) . . . . ?
O1 Mg1 Si1 C33 -46.2(2) . . . . ?
N3 Mg1 Si1 C33 132.9(3) . . . . ?
N1 Mg1 Si1 C33 48.2(2) . . . . ?
N2 Mg1 Si1 C33 -157.5(3) . . . . ?
O1 Mg1 Si1 C34 63.5(2) . . . . ?
N3 Mg1 Si1 C34 -117.4(3) . . . . ?
N1 Mg1 Si1 C34 158.0(3) . . . . ?
N2 Mg1 Si1 C34 -47.7(3) . . . . ?
O1 Mg1 Si1 C32 -157.5(5) . . . . ?
N3 Mg1 Si1 C32 21.6(6) . . . . ?
N1 Mg1 Si1 C32 -63.1(6) . . . . ?
N2 Mg1 Si1 C32 91.2(6) . . . . ?
Si1 N3 Si2 C37 171.8(3) . . . . ?
Mg1 N3 Si2 C37 -8.4(4) . . . . ?
Si1 N3 Si2 C36 -68.0(4) . . . . ?
Mg1 N3 Si2 C36 111.8(3) . . . . ?
Si1 N3 Si2 C35 54.2(4) . . . . ?
Mg1 N3 Si2 C35 -125.9(3) . . . . ?
Si4 N6 Si3 C69 -168.9(3) . . . . ?
Mg2 N6 Si3 C69 -0.5(3) . . . . ?
Si4 N6 Si3 C70 -50.7(4) . . . . ?
Mg2 N6 Si3 C70 117.7(3) . . . . ?
Si4 N6 Si3 C71 73.3(4) . . . . ?
Mg2 N6 Si3 C71 -118.3(3) . . . . ?
Si4 N6 Si3 Mg2 -168.4(4) . . . . ?
O2 Mg2 Si3 N6 128.1(3) . . . . ?
N4 Mg2 Si3 N6 0.9(4) . . . . ?
N5 Mg2 Si3 N6 -102.3(3) . . . . ?
Si4 Mg2 Si3 N6 6.0(2) . . . . ?
O2 Mg2 Si3 C69 -52.4(2) . . . . ?
N6 Mg2 Si3 C69 179.5(3) . . . . ?
N4 Mg2 Si3 C69 -179.6(4) . . . . ?
N5 Mg2 Si3 C69 77.2(2) . . . . ?
Si4 Mg2 Si3 C69 -174.5(2) . . . . ?
O2 Mg2 Si3 C70 43.4(3) . . . . ?
N6 Mg2 Si3 C70 -84.7(3) . . . . ?
N4 Mg2 Si3 C70 -83.8(4) . . . . ?
N5 Mg2 Si3 C70 173.0(3) . . . . ?
Si4 Mg2 Si3 C70 -78.7(3) . . . . ?
O2 Mg2 Si3 C71 -149.7(2) . . . . ?
N6 Mg2 Si3 C71 82.2(3) . . . . ?
N4 Mg2 Si3 C71 83.2(4) . . . . ?
N5 Mg2 Si3 C71 -20.0(3) . . . . ?
Si4 Mg2 Si3 C71 88.2(2) . . . . ?
Si3 N6 Si4 C74 105.0(3) . . . . ?
Mg2 N6 Si4 C74 -62.3(3) . . . . ?
Si3 N6 Si4 C73 -132.6(3) . . . . ?
Mg2 N6 Si4 C73 60.1(3) . . . . ?
Si3 N6 Si4 C72 -15.4(4) . . . . ?
Mg2 N6 Si4 C72 177.3(3) . . . . ?
Si3 N6 Si4 Mg2 167.3(5) . . . . ?
O2 Mg2 Si4 N6 -90.8(3) . . . . ?
N4 Mg2 Si4 N6 171.1(3) . . . . ?
N5 Mg2 Si4 N6 85.2(3) . . . . ?
Si3 Mg2 Si4 N6 -6.9(3) . . . . ?
O2 Mg2 Si4 C74 32.4(2) . . . . ?
N6 Mg2 Si4 C74 123.2(3) . . . . ?
N4 Mg2 Si4 C74 -65.7(2) . . . . ?
N5 Mg2 Si4 C74 -151.6(2) . . . . ?
Si3 Mg2 Si4 C74 116.3(2) . . . . ?
O2 Mg2 Si4 C73 142.5(2) . . . . ?
N6 Mg2 Si4 C73 -126.7(3) . . . . ?
N4 Mg2 Si4 C73 44.4(2) . . . . ?
N5 Mg2 Si4 C73 -41.5(2) . . . . ?
Si3 Mg2 Si4 C73 -133.62(19) . . . . ?
O2 Mg2 Si4 C72 -95.2(5) . . . . ?
N6 Mg2 Si4 C72 -4.4(5) . . . . ?
N4 Mg2 Si4 C72 166.7(4) . . . . ?
N5 Mg2 Si4 C72 80.8(5) . . . . ?
Si3 Mg2 Si4 C72 -11.3(4) . . . . ?
Mg1 O1 C1 C6 -25.6(6) . . . . ?
Mg1 O1 C1 C2 155.7(4) . . . . ?
O1 C1 C2 C3 179.5(4) . . . . ?
C6 C1 C2 C3 0.8(7) . . . . ?
O1 C1 C2 C28 3.0(7) . . . . ?
C6 C1 C2 C28 -175.7(4) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C28 C2 C3 C4 175.9(5) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C2 C3 C4 C24 -179.5(5) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C24 C4 C5 C6 179.2(5) . . . . ?
C4 C5 C6 C1 1.2(8) . . . . ?
C4 C5 C6 C7 -171.8(4) . . . . ?
O1 C1 C6 C5 -179.8(4) . . . . ?
C2 C1 C6 C5 -1.1(7) . . . . ?
O1 C1 C6 C7 -7.1(7) . . . . ?
C2 C1 C6 C7 171.6(4) . . . . ?
C8 N1 C7 C6 52.1(5) . . . . ?
C17 N1 C7 C6 179.2(4) . . . . ?
Mg1 N1 C7 C6 -63.4(4) . . . . ?
C5 C6 C7 N1 -126.9(5) . . . . ?
C1 C6 C7 N1 60.2(6) . . . . ?
C7 N1 C8 C9 -151.4(4) . . . . ?
C17 N1 C8 C9 83.3(5) . . . . ?
Mg1 N1 C8 C9 -37.6(4) . . . . ?
C12 N2 C9 C10 -39.5(5) . . . . ?
C13 N2 C9 C10 76.9(5) . . . . ?
Mg1 N2 C9 C10 -157.9(3) . . . . ?
C12 N2 C9 C8 80.4(5) . . . . ?
C13 N2 C9 C8 -163.2(4) . . . . ?
Mg1 N2 C9 C8 -38.1(5) . . . . ?
N1 C8 C9 N2 53.0(5) . . . . ?
N1 C8 C9 C10 169.4(4) . . . . ?
N2 C9 C10 C11 29.4(6) . . . . ?
C8 C9 C10 C11 -90.2(5) . . . . ?
C9 C10 C11 C12 -8.1(6) . . . . ?
C13 N2 C12 C11 -84.0(5) . . . . ?
C9 N2 C12 C11 34.0(5) . . . . ?
Mg1 N2 C12 C11 147.9(4) . . . . ?
C10 C11 C12 N2 -16.1(6) . . . . ?
C12 N2 C13 C14 -87.0(5) . . . . ?
C9 N2 C13 C14 160.3(4) . . . . ?
Mg1 N2 C13 C14 40.1(5) . . . . ?
N2 C13 C14 C15 -177.9(4) . . . . ?
C13 C14 C15 C16 179.1(5) . . . . ?
C7 N1 C17 C18 -51.7(6) . . . . ?
C8 N1 C17 C18 75.6(5) . . . . ?
Mg1 N1 C17 C18 -165.2(4) . . . . ?
N1 C17 C18 C19 92.9(6) . . . . ?
N1 C17 C18 C23 -90.0(6) . . . . ?
C23 C18 C19 C20 0.3(8) . . . . ?
C17 C18 C19 C20 177.4(5) . . . . ?
C18 C19 C20 C21 -0.4(9) . . . . ?
C19 C20 C21 C22 0.3(10) . . . . ?
C20 C21 C22 C23 -0.1(10) . . . . ?
C21 C22 C23 C18 0.0(9) . . . . ?
C19 C18 C23 C22 -0.1(8) . . . . ?
C17 C18 C23 C22 -177.2(5) . . . . ?
C5 C4 C24 C27 117.4(6) . . . . ?
C3 C4 C24 C27 -62.5(6) . . . . ?
C5 C4 C24 C26 -3.9(7) . . . . ?
C3 C4 C24 C26 176.2(5) . . . . ?
C5 C4 C24 C25 -121.4(5) . . . . ?
C3 C4 C24 C25 58.7(6) . . . . ?
C3 C2 C28 C29 4.6(7) . . . . ?
C1 C2 C28 C29 -179.0(5) . . . . ?
C3 C2 C28 C30 -114.2(5) . . . . ?
C1 C2 C28 C30 62.2(6) . . . . ?
C3 C2 C28 C31 124.9(5) . . . . ?
C1 C2 C28 C31 -58.6(6) . . . . ?
Mg2 O2 C38 C43 -39.4(6) . . . . ?
Mg2 O2 C38 C39 141.2(4) . . . . ?
O2 C38 C39 C40 176.0(4) . . . . ?
C43 C38 C39 C40 -3.4(6) . . . . ?
O2 C38 C39 C65 -6.0(6) . . . . ?
C43 C38 C39 C65 174.5(4) . . . . ?
C38 C39 C40 C41 0.1(7) . . . . ?
C65 C39 C40 C41 -177.8(4) . . . . ?
C39 C40 C41 C42 2.6(7) . . . . ?
C39 C40 C41 C61 -178.8(4) . . . . ?
C40 C41 C42 C43 -1.8(7) . . . . ?
C61 C41 C42 C43 179.4(5) . . . . ?
C41 C42 C43 C38 -1.5(7) . . . . ?
C41 C42 C43 C44 -178.2(4) . . . . ?
O2 C38 C43 C42 -175.3(4) . . . . ?
C39 C38 C43 C42 4.2(7) . . . . ?
O2 C38 C43 C44 1.5(6) . . . . ?
C39 C38 C43 C44 -179.1(4) . . . . ?
C45 N4 C44 C43 -179.0(4) . . . . ?
C54 N4 C44 C43 57.4(5) . . . . ?
Mg2 N4 C44 C43 -66.1(4) . . . . ?
C42 C43 C44 N4 -126.8(4) . . . . ?
C38 C43 C44 N4 56.4(5) . . . . ?
C44 N4 C45 C46 69.1(5) . . . . ?
C54 N4 C45 C46 -166.5(4) . . . . ?
Mg2 N4 C45 C46 -45.1(4) . . . . ?
C50 N5 C46 C45 -160.2(4) . . . . ?
C49 N5 C46 C45 83.7(4) . . . . ?
Mg2 N5 C46 C45 -28.6(4) . . . . ?
C50 N5 C46 C47 80.7(4) . . . . ?
C49 N5 C46 C47 -35.4(4) . . . . ?
Mg2 N5 C46 C47 -147.7(3) . . . . ?
N4 C45 C46 N5 51.7(5) . . . . ?
N4 C45 C46 C47 169.3(4) . . . . ?
N5 C46 C47 C48 19.5(5) . . . . ?
C45 C46 C47 C48 -101.4(4) . . . . ?
C46 C47 C48 C49 3.9(5) . . . . ?
C50 N5 C49 C48 -80.3(5) . . . . ?
C46 N5 C49 C48 38.0(5) . . . . ?
Mg2 N5 C49 C48 151.6(3) . . . . ?
C47 C48 C49 N5 -26.0(5) . . . . ?
C46 N5 C50 C51 75.3(5) . . . . ?
C49 N5 C50 C51 -172.2(4) . . . . ?
Mg2 N5 C50 C51 -51.1(5) . . . . ?
N5 C50 C51 C52 168.7(5) . . . . ?
C50 C51 C52 C53 38.2(10) . . . . ?
C44 N4 C54 C55 66.8(5) . . . . ?
C45 N4 C54 C55 -55.7(5) . . . . ?
Mg2 N4 C54 C55 -172.8(3) . . . . ?
N4 C54 C55 C56 -94.1(6) . . . . ?
N4 C54 C55 C60 91.4(5) . . . . ?
C60 C55 C56 C57 -1.8(8) . . . . ?
C54 C55 C56 C57 -176.3(5) . . . . ?
C55 C56 C57 C58 1.0(9) . . . . ?
C56 C57 C58 C59 0.4(9) . . . . ?
C57 C58 C59 C60 -1.0(8) . . . . ?
C58 C59 C60 C55 0.3(8) . . . . ?
C56 C55 C60 C59 1.1(7) . . . . ?
C54 C55 C60 C59 175.9(4) . . . . ?
C42 C41 C61 C62 57.6(6) . . . . ?
C40 C41 C61 C62 -121.0(5) . . . . ?
C42 C41 C61 C63 176.9(5) . . . . ?
C40 C41 C61 C63 -1.7(7) . . . . ?
C42 C41 C61 C64 -61.7(6) . . . . ?
C40 C41 C61 C64 119.8(5) . . . . ?
C40 C39 C65 C67 -118.5(5) . . . . ?
C38 C39 C65 C67 63.7(5) . . . . ?
C40 C39 C65 C66 119.8(5) . . . . ?
C38 C39 C65 C66 -58.0(5) . . . . ?
C40 C39 C65 C68 1.7(6) . . . . ?
C38 C39 C65 C68 -176.1(4) . . . . ?
C80 C75 C76 C77 -2.3(14) . . . . ?
C75 C76 C77 C78 2.5(16) . . . . ?
C76 C77 C78 C79 -1.5(17) . . . . ?
C77 C78 C79 C80 0.1(14) . . . . ?
C76 C75 C80 C79 1.0(12) . . . . ?
C78 C79 C80 C75 0.2(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.067
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dm13541_0m
_database_code_depnum_ccdc_archive 'CCDC 1450914'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H65 Mg N3 O Si2'
_chemical_formula_weight         744.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.7667(15)
_cell_length_b                   11.5603(19)
_cell_length_c                   12.315(2)
_cell_angle_alpha                64.610(3)
_cell_angle_beta                 78.219(3)
_cell_angle_gamma                88.125(3)
_cell_volume                     1101.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    3532
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      30.27

_exptl_crystal_description       ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.130
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(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            10913
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.954
_diffrn_reflns_theta_max         30.688
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.663
_diffrn_reflns_point_group_measured_fraction_full 0.712
_reflns_number_total             9075
_reflns_number_gt                7817
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.359
_reflns_Friedel_fraction_max     0.351
_reflns_Friedel_fraction_full    0.437

_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)+(0.1000P)²+0.4905P] 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_abs_structure_details 
; 
 Flack x determined using 1899 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.02(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9075
_refine_ls_number_parameters     468
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1728
_refine_ls_wR_factor_gt          0.1528
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.009
_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 0.50957(13) 0.68348(10) 0.31566(10) 0.0158(2) Uani 1 1 d . . . . .
N1 N 0.5873(3) 0.8404(3) 0.3533(2) 0.0162(5) Uani 1 1 d . . . . .
N2 N 0.2795(3) 0.7316(3) 0.3919(3) 0.0183(5) Uani 1 1 d . . . . .
N3 N 0.5238(4) 0.4935(3) 0.4061(3) 0.0209(6) Uani 1 1 d . . . . .
O1 O 0.6253(3) 0.7672(2) 0.1522(2) 0.0225(5) Uani 1 1 d . . . . .
Si1 Si 0.46186(12) 0.41666(9) 0.33014(9) 0.0233(2) Uani 1 1 d . . . . .
Si2 Si 0.62343(12) 0.42183(9) 0.52032(9) 0.0226(2) Uani 1 1 d . . . . .
C1 C 0.7241(4) 0.8688(3) 0.0923(3) 0.0187(6) Uani 1 1 d . . . . .
C2 C 0.8393(4) 0.8811(3) -0.0119(3) 0.0212(7) Uani 1 1 d . . . . .
C3 C 0.9295(4) 0.9967(4) -0.0812(3) 0.0251(8) Uani 1 1 d . . . . .
H3 H 1.0035 1.0057 -0.1529 0.030 Uiso 1 1 calc R U . . .
C4 C 0.9155(4) 1.0994(4) -0.0496(3) 0.0257(8) Uani 1 1 d . . . . .
C5 C 0.8096(4) 1.0825(3) 0.0575(3) 0.0225(7) Uani 1 1 d . . . . .
H5 H 0.8002 1.1498 0.0828 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7166(4) 0.9688(3) 0.1289(3) 0.0179(6) Uani 1 1 d . . . . .
C7 C 0.5929(4) 0.9603(3) 0.2377(3) 0.0186(6) Uani 1 1 d . . . . .
H7A H 0.6107 1.0347 0.2545 0.022 Uiso 1 1 calc R U . . .
H7B H 0.4897 0.9674 0.2152 0.022 Uiso 1 1 calc R U . . .
C8 C 0.4622(4) 0.8450(3) 0.4508(3) 0.0182(6) Uani 1 1 d . . . . .
H8A H 0.4781 0.9252 0.4587 0.022 Uiso 1 1 calc R U . . .
H8B H 0.4692 0.7721 0.5298 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2987(4) 0.8393(3) 0.4266(3) 0.0174(6) Uani 1 1 d . . . . .
H9 H 0.2817 0.9225 0.3586 0.021 Uiso 1 1 calc R U . . .
C10 C 0.1725(5) 0.8134(4) 0.5433(3) 0.0236(7) Uani 1 1 d . . . . .
H10A H 0.2185 0.8246 0.6055 0.028 Uiso 1 1 calc R U . . .
H10B H 0.0882 0.8732 0.5232 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1083(6) 0.6745(4) 0.5921(4) 0.0354(10) Uani 1 1 d . . . . .
H11A H 0.0002 0.6716 0.5805 0.042 Uiso 1 1 calc R U . . .
H11B H 0.1091 0.6260 0.6806 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2204(5) 0.6198(4) 0.5146(3) 0.0244(7) Uani 1 1 d . . . . .
H12A H 0.3082 0.5811 0.5547 0.029 Uiso 1 1 calc R U . . .
H12B H 0.1648 0.5532 0.5042 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1559(4) 0.7586(4) 0.3181(4) 0.0255(7) Uani 1 1 d . . . . .
H13A H 0.0648 0.7898 0.3578 0.031 Uiso 1 1 calc R U . . .
H13B H 0.1215 0.6776 0.3186 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2101(5) 0.8576(5) 0.1852(4) 0.0319(9) Uani 1 1 d . . . . .
H14A H 0.2314 0.9411 0.1835 0.048 Uiso 1 1 calc R U . . .
H14B H 0.1282 0.8644 0.1396 0.048 Uiso 1 1 calc R U . . .
H14C H 0.3054 0.8309 0.1472 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7418(4) 0.8199(3) 0.3895(3) 0.0175(6) Uani 1 1 d . . . . .
H15A H 0.8192 0.8135 0.3218 0.021 Uiso 1 1 calc R U . . .
H15B H 0.7338 0.7361 0.4623 0.021 Uiso 1 1 calc R U . . .
C16 C 0.8047(4) 0.9204(3) 0.4194(3) 0.0191(6) Uani 1 1 d . . . . .
C17 C 0.9102(4) 1.0196(4) 0.3312(4) 0.0239(7) Uani 1 1 d . . . . .
H17 H 0.9426 1.0247 0.2507 0.029 Uiso 1 1 calc R U . . .
C18 C 0.9687(5) 1.1114(4) 0.3598(4) 0.0294(8) Uani 1 1 d . . . . .
H18 H 1.0402 1.1788 0.2988 0.035 Uiso 1 1 calc R U . . .
C19 C 0.9230(5) 1.1045(4) 0.4767(4) 0.0307(9) Uani 1 1 d . . . . .
H19 H 0.9629 1.1673 0.4959 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8188(5) 1.0059(4) 0.5663(4) 0.0267(8) Uani 1 1 d . . . . .
H20 H 0.7873 1.0012 0.6467 0.032 Uiso 1 1 calc R U . . .
C21 C 0.7610(4) 0.9143(4) 0.5380(3) 0.0222(7) Uani 1 1 d . . . . .
H21 H 0.6907 0.8464 0.5998 0.027 Uiso 1 1 calc R U . . .
C22 C 1.0102(5) 1.2289(4) -0.1296(4) 0.0334(9) Uani 1 1 d . U . . .
C23 C 1.0779(7) 1.2438(5) -0.2605(4) 0.0461(14) Uani 1 1 d . U . . .
H23A H 0.9928 1.2377 -0.2988 0.069 Uiso 1 1 calc R U . . .
H23B H 1.1490 1.1757 -0.2571 0.069 Uiso 1 1 calc R U . . .
H23C H 1.1352 1.3276 -0.3092 0.069 Uiso 1 1 calc R U . . .
C24 C 0.8988(9) 1.3376(6) -0.1424(9) 0.087(3) Uani 1 1 d . U . . .
H24A H 0.9547 1.4203 -0.1994 0.130 Uiso 1 1 calc R U . . .
H24B H 0.8605 1.3374 -0.0618 0.130 Uiso 1 1 calc R U . . .
H24C H 0.8103 1.3245 -0.1741 0.130 Uiso 1 1 calc R U . . .
C25 C 1.1513(4) 1.2346(4) -0.0696(3) 0.0430(10) Uani 1 1 d G U . . .
C26 C 1.2741(5) 1.1591(4) -0.0823(4) 0.0539(12) Uani 1 1 d G U . . .
H26 H 1.2691 1.1068 -0.1237 0.065 Uiso 1 1 calc R U . . .
C27 C 1.4043(4) 1.1600(5) -0.0344(5) 0.0704(15) Uani 1 1 d G U . . .
H27 H 1.4882 1.1084 -0.0430 0.085 Uiso 1 1 calc R U . . .
C28 C 1.4117(6) 1.2365(6) 0.0262(5) 0.0860(17) Uani 1 1 d G U . . .
H28 H 1.5007 1.2372 0.0589 0.103 Uiso 1 1 calc R U . . .
C29 C 1.2889(7) 1.3121(5) 0.0389(5) 0.0874(17) Uani 1 1 d G U . . .
H29 H 1.2940 1.3643 0.0803 0.105 Uiso 1 1 calc R U . . .
C30 C 1.1587(5) 1.3111(4) -0.0091(5) 0.0798(15) Uani 1 1 d G U . . .
H30 H 1.0748 1.3627 -0.0004 0.096 Uiso 1 1 calc R U . . .
C31 C 0.8601(5) 0.7690(4) -0.0465(3) 0.0270(8) Uani 1 1 d . . . . .
C32 C 0.9032(6) 0.6516(4) 0.0616(4) 0.0371(10) Uani 1 1 d . . . . .
H32A H 0.9975 0.6739 0.0815 0.056 Uiso 1 1 calc R U . . .
H32B H 0.9225 0.5804 0.0385 0.056 Uiso 1 1 calc R U . . .
H32C H 0.8170 0.6261 0.1336 0.056 Uiso 1 1 calc R U . . .
C33 C 0.9965(6) 0.7962(6) -0.1586(4) 0.0404(11) Uani 1 1 d . . . . .
H33A H 0.9748 0.8702 -0.2305 0.061 Uiso 1 1 calc R U . . .
H33B H 1.0071 0.7209 -0.1760 0.061 Uiso 1 1 calc R U . . .
H33C H 1.0938 0.8149 -0.1399 0.061 Uiso 1 1 calc R U . . .
C34 C 0.7124(5) 0.7404(4) -0.0837(3) 0.0280(8) Uani 1 1 d . . . . .
C35 C 0.6013(5) 0.8305(4) -0.1165(4) 0.0322(9) Uani 1 1 d . . . . .
H35 H 0.6134 0.9095 -0.1118 0.039 Uiso 1 1 calc R U . . .
C36 C 0.4728(6) 0.8074(6) -0.1560(5) 0.0465(12) Uani 1 1 d . . . . .
H36 H 0.3989 0.8708 -0.1790 0.056 Uiso 1 1 calc R U . . .
C37 C 0.4527(7) 0.6922(7) -0.1617(5) 0.0529(15) Uani 1 1 d . . . . .
H37 H 0.3652 0.6756 -0.1885 0.064 Uiso 1 1 calc R U . . .
C38 C 0.5625(8) 0.6008(6) -0.1276(5) 0.0507(15) Uani 1 1 d . . . . .
H38 H 0.5489 0.5209 -0.1301 0.061 Uiso 1 1 calc R U . . .
C39 C 0.6905(7) 0.6252(5) -0.0903(5) 0.0430(11) Uani 1 1 d . . . . .
H39 H 0.7651 0.5623 -0.0686 0.052 Uiso 1 1 calc R U . . .
C40 C 0.3760(6) 0.5357(4) 0.2011(4) 0.0314(9) Uani 1 1 d . . . . .
H40A H 0.2833 0.5689 0.2350 0.047 Uiso 1 1 calc R U . . .
H40B H 0.3465 0.4935 0.1536 0.047 Uiso 1 1 calc R U . . .
H40C H 0.4534 0.6067 0.1472 0.047 Uiso 1 1 calc R U . . .
C41 C 0.6191(7) 0.3367(5) 0.2628(5) 0.0397(10) Uani 1 1 d . . . . .
H41A H 0.7057 0.3997 0.2095 0.060 Uiso 1 1 calc R U . . .
H41B H 0.5764 0.3019 0.2147 0.060 Uiso 1 1 calc R U . . .
H41C H 0.6571 0.2669 0.3294 0.060 Uiso 1 1 calc R U . . .
C42 C 0.2999(6) 0.2894(5) 0.4260(5) 0.0416(11) Uani 1 1 d . . . . .
H42A H 0.3298 0.2302 0.5024 0.062 Uiso 1 1 calc R U . . .
H42B H 0.2807 0.2419 0.3801 0.062 Uiso 1 1 calc R U . . .
H42C H 0.2047 0.3298 0.4454 0.062 Uiso 1 1 calc R U . . .
C43 C 0.8398(5) 0.4548(5) 0.4582(5) 0.0376(10) Uani 1 1 d . . . . .
H43A H 0.8733 0.4161 0.4010 0.056 Uiso 1 1 calc R U . . .
H43B H 0.8947 0.4180 0.5262 0.056 Uiso 1 1 calc R U . . .
H43C H 0.8643 0.5477 0.4149 0.056 Uiso 1 1 calc R U . . .
C44 C 0.5700(6) 0.4790(4) 0.6448(4) 0.0358(10) Uani 1 1 d . . . . .
H44A H 0.5738 0.5730 0.6073 0.054 Uiso 1 1 calc R U . . .
H44B H 0.6441 0.4488 0.6995 0.054 Uiso 1 1 calc R U . . .
H44C H 0.4643 0.4450 0.6922 0.054 Uiso 1 1 calc R U . . .
C45 C 0.5841(6) 0.2434(4) 0.6070(4) 0.0328(9) Uani 1 1 d . . . . .
H45A H 0.4768 0.2240 0.6554 0.049 Uiso 1 1 calc R U . . .
H45B H 0.6571 0.2081 0.6622 0.049 Uiso 1 1 calc R U . . .
H45C H 0.5979 0.2050 0.5488 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.891(3) . ?
Mg1 N3 2.005(3) . ?
Mg1 N2 2.204(3) . ?
Mg1 N1 2.214(3) . ?
Mg1 Si1 3.0502(15) . ?
N1 C8 1.470(4) . ?
N1 C15 1.492(4) . ?
N1 C7 1.494(4) . ?
N2 C13 1.494(4) . ?
N2 C9 1.505(5) . ?
N2 C12 1.507(4) . ?
N3 Si2 1.698(3) . ?
N3 Si1 1.706(3) . ?
O1 C1 1.318(4) . ?
Si1 C40 1.880(4) . ?
Si1 C42 1.881(5) . ?
Si1 C41 1.884(5) . ?
Si2 C45 1.876(4) . ?
Si2 C43 1.880(5) . ?
Si2 C44 1.887(5) . ?
C1 C6 1.405(5) . ?
C1 C2 1.418(5) . ?
C2 C3 1.399(5) . ?
C2 C31 1.524(6) . ?
C3 C4 1.393(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(6) . ?
C4 C22 1.544(5) . ?
C5 C6 1.397(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.511(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.531(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.543(5) . ?
C9 H9 1.0000 . ?
C10 C11 1.533(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.541(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.511(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.392(5) . ?
C16 C21 1.404(5) . ?
C17 C18 1.395(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.536(7) . ?
C22 C24 1.539(8) . ?
C22 C25 1.582(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.543(6) . ?
C31 C34 1.547(6) . ?
C31 C33 1.553(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.389(6) . ?
C34 C39 1.391(7) . ?
C35 C36 1.390(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(8) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 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 . ?

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 117.87(14) . . ?
O1 Mg1 N2 127.01(12) . . ?
N3 Mg1 N2 107.56(13) . . ?
O1 Mg1 N1 89.47(12) . . ?
N3 Mg1 N1 129.57(12) . . ?
N2 Mg1 N1 81.25(11) . . ?
O1 Mg1 Si1 99.37(9) . . ?
N3 Mg1 Si1 31.65(9) . . ?
N2 Mg1 Si1 106.06(9) . . ?
N1 Mg1 Si1 160.91(9) . . ?
C8 N1 C15 112.3(3) . . ?
C8 N1 C7 109.3(3) . . ?
C15 N1 C7 111.5(3) . . ?
C8 N1 Mg1 105.1(2) . . ?
C15 N1 Mg1 112.5(2) . . ?
C7 N1 Mg1 105.7(2) . . ?
C13 N2 C9 110.3(3) . . ?
C13 N2 C12 108.3(3) . . ?
C9 N2 C12 102.8(3) . . ?
C13 N2 Mg1 117.9(2) . . ?
C9 N2 Mg1 110.0(2) . . ?
C12 N2 Mg1 106.4(2) . . ?
Si2 N3 Si1 123.30(18) . . ?
Si2 N3 Mg1 124.83(17) . . ?
Si1 N3 Mg1 110.28(16) . . ?
C1 O1 Mg1 134.2(2) . . ?
N3 Si1 C40 109.01(17) . . ?
N3 Si1 C42 114.3(2) . . ?
C40 Si1 C42 104.4(2) . . ?
N3 Si1 C41 114.6(2) . . ?
C40 Si1 C41 107.9(2) . . ?
C42 Si1 C41 105.9(2) . . ?
N3 Si1 Mg1 38.07(10) . . ?
C40 Si1 Mg1 71.28(13) . . ?
C42 Si1 Mg1 129.89(19) . . ?
C41 Si1 Mg1 123.21(17) . . ?
N3 Si2 C45 114.66(18) . . ?
N3 Si2 C43 110.80(19) . . ?
C45 Si2 C43 107.7(2) . . ?
N3 Si2 C44 112.45(18) . . ?
C45 Si2 C44 103.1(2) . . ?
C43 Si2 C44 107.6(2) . . ?
O1 C1 C6 120.9(3) . . ?
O1 C1 C2 120.9(3) . . ?
C6 C1 C2 118.2(3) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 C31 121.7(3) . . ?
C1 C2 C31 119.3(3) . . ?
C4 C3 C2 122.8(4) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C22 120.0(4) . . ?
C3 C4 C22 122.5(4) . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 C7 119.3(3) . . ?
C1 C6 C7 119.6(3) . . ?
N1 C7 C6 115.2(3) . . ?
N1 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 C9 113.2(3) . . ?
N1 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 C8 110.8(3) . . ?
N2 C9 C10 106.9(3) . . ?
C8 C9 C10 110.8(3) . . ?
N2 C9 H9 109.5 . . ?
C8 C9 H9 109.5 . . ?
C10 C9 H9 109.5 . . ?
C11 C10 C9 106.3(3) . . ?
C11 C10 H10A 110.5 . . ?
C9 C10 H10A 110.5 . . ?
C11 C10 H10B 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C10 C11 C12 104.0(3) . . ?
C10 C11 H11A 110.9 . . ?
C12 C11 H11A 110.9 . . ?
C10 C11 H11B 110.9 . . ?
C12 C11 H11B 110.9 . . ?
H11A C11 H11B 109.0 . . ?
N2 C12 C11 106.0(3) . . ?
N2 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
N2 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
N2 C13 C14 113.4(3) . . ?
N2 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N2 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 116.9(3) . . ?
N1 C15 H15A 108.1 . . ?
C16 C15 H15A 108.1 . . ?
N1 C15 H15B 108.1 . . ?
C16 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C17 C16 C21 118.3(3) . . ?
C17 C16 C15 121.0(3) . . ?
C21 C16 C15 120.6(3) . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C16 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C23 C22 C24 106.4(5) . . ?
C23 C22 C4 111.6(4) . . ?
C24 C22 C4 108.4(4) . . ?
C23 C22 C25 107.9(4) . . ?
C24 C22 C25 113.9(6) . . ?
C4 C22 C25 108.7(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C22 116.1(3) . . ?
C30 C25 C22 123.8(3) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C2 C31 C32 108.8(3) . . ?
C2 C31 C34 111.1(3) . . ?
C32 C31 C34 112.4(4) . . ?
C2 C31 C33 112.4(4) . . ?
C32 C31 C33 106.0(4) . . ?
C34 C31 C33 106.0(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 117.9(4) . . ?
C35 C34 C31 121.4(4) . . ?
C39 C34 C31 120.6(4) . . ?
C34 C35 C36 121.4(5) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C37 C36 C35 119.9(6) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 119.1(5) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C34 121.1(6) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si2 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 . . ?

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 C1 -129.1(3) . . . . ?
N2 Mg1 O1 C1 85.3(4) . . . . ?
N1 Mg1 O1 C1 6.7(3) . . . . ?
Si1 Mg1 O1 C1 -156.3(3) . . . . ?
Si2 N3 Si1 C40 -174.2(2) . . . . ?
Mg1 N3 Si1 C40 -7.9(3) . . . . ?
Si2 N3 Si1 C42 69.4(3) . . . . ?
Mg1 N3 Si1 C42 -124.3(2) . . . . ?
Si2 N3 Si1 C41 -53.2(3) . . . . ?
Mg1 N3 Si1 C41 113.1(2) . . . . ?
Si2 N3 Si1 Mg1 -166.2(4) . . . . ?
Si1 N3 Si2 C45 -26.9(3) . . . . ?
Mg1 N3 Si2 C45 168.9(2) . . . . ?
Si1 N3 Si2 C43 95.2(3) . . . . ?
Mg1 N3 Si2 C43 -69.0(3) . . . . ?
Si1 N3 Si2 C44 -144.3(3) . . . . ?
Mg1 N3 Si2 C44 51.5(3) . . . . ?
Mg1 O1 C1 C6 -26.8(5) . . . . ?
Mg1 O1 C1 C2 154.2(3) . . . . ?
O1 C1 C2 C3 172.5(3) . . . . ?
C6 C1 C2 C3 -6.6(5) . . . . ?
O1 C1 C2 C31 -6.6(5) . . . . ?
C6 C1 C2 C31 174.4(3) . . . . ?
C1 C2 C3 C4 2.6(5) . . . . ?
C31 C2 C3 C4 -178.3(3) . . . . ?
C2 C3 C4 C5 1.8(5) . . . . ?
C2 C3 C4 C22 -177.2(3) . . . . ?
C3 C4 C5 C6 -2.2(5) . . . . ?
C22 C4 C5 C6 176.9(3) . . . . ?
C4 C5 C6 C1 -1.9(5) . . . . ?
C4 C5 C6 C7 -174.3(3) . . . . ?
O1 C1 C6 C5 -172.8(3) . . . . ?
C2 C1 C6 C5 6.3(5) . . . . ?
O1 C1 C6 C7 -0.5(5) . . . . ?
C2 C1 C6 C7 178.6(3) . . . . ?
C8 N1 C7 C6 -179.9(3) . . . . ?
C15 N1 C7 C6 55.4(4) . . . . ?
Mg1 N1 C7 C6 -67.2(3) . . . . ?
C5 C6 C7 N1 -134.1(3) . . . . ?
C1 C6 C7 N1 53.4(4) . . . . ?
C15 N1 C8 C9 -168.6(3) . . . . ?
C7 N1 C8 C9 67.1(3) . . . . ?
Mg1 N1 C8 C9 -46.0(3) . . . . ?
C13 N2 C9 C8 -155.5(3) . . . . ?
C12 N2 C9 C8 89.2(3) . . . . ?
Mg1 N2 C9 C8 -23.8(3) . . . . ?
C13 N2 C9 C10 83.7(3) . . . . ?
C12 N2 C9 C10 -31.6(3) . . . . ?
Mg1 N2 C9 C10 -144.6(2) . . . . ?
N1 C8 C9 N2 48.7(4) . . . . ?
N1 C8 C9 C10 167.1(3) . . . . ?
N2 C9 C10 C11 13.5(4) . . . . ?
C8 C9 C10 C11 -107.2(4) . . . . ?
C9 C10 C11 C12 9.7(4) . . . . ?
C13 N2 C12 C11 -78.6(4) . . . . ?
C9 N2 C12 C11 38.1(4) . . . . ?
Mg1 N2 C12 C11 153.7(3) . . . . ?
C10 C11 C12 N2 -29.7(4) . . . . ?
C9 N2 C13 C14 76.3(4) . . . . ?
C12 N2 C13 C14 -171.9(4) . . . . ?
Mg1 N2 C13 C14 -51.1(4) . . . . ?
C8 N1 C15 C16 -60.7(4) . . . . ?
C7 N1 C15 C16 62.4(4) . . . . ?
Mg1 N1 C15 C16 -179.0(2) . . . . ?
N1 C15 C16 C17 -96.1(4) . . . . ?
N1 C15 C16 C21 85.5(4) . . . . ?
C21 C16 C17 C18 -1.0(5) . . . . ?
C15 C16 C17 C18 -179.5(3) . . . . ?
C16 C17 C18 C19 0.3(6) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C19 C20 C21 C16 -0.8(6) . . . . ?
C17 C16 C21 C20 1.2(5) . . . . ?
C15 C16 C21 C20 179.7(3) . . . . ?
C5 C4 C22 C23 -161.5(4) . . . . ?
C3 C4 C22 C23 17.4(5) . . . . ?
C5 C4 C22 C24 -44.6(6) . . . . ?
C3 C4 C22 C24 134.3(6) . . . . ?
C5 C4 C22 C25 79.6(5) . . . . ?
C3 C4 C22 C25 -101.4(4) . . . . ?
C23 C22 C25 C26 -47.3(4) . . . . ?
C24 C22 C25 C26 -165.2(4) . . . . ?
C4 C22 C25 C26 73.8(4) . . . . ?
C23 C22 C25 C30 131.4(4) . . . . ?
C24 C22 C25 C30 13.5(5) . . . . ?
C4 C22 C25 C30 -107.4(4) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C22 C25 C26 C27 178.8(3) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C22 C25 C30 C29 -178.7(4) . . . . ?
C3 C2 C31 C32 121.0(4) . . . . ?
C1 C2 C31 C32 -59.9(5) . . . . ?
C3 C2 C31 C34 -114.7(4) . . . . ?
C1 C2 C31 C34 64.3(4) . . . . ?
C3 C2 C31 C33 3.9(5) . . . . ?
C1 C2 C31 C33 -177.1(3) . . . . ?
C2 C31 C34 C35 18.2(5) . . . . ?
C32 C31 C34 C35 140.4(4) . . . . ?
C33 C31 C34 C35 -104.2(4) . . . . ?
C2 C31 C34 C39 -164.5(4) . . . . ?
C32 C31 C34 C39 -42.3(5) . . . . ?
C33 C31 C34 C39 73.0(5) . . . . ?
C39 C34 C35 C36 -0.7(6) . . . . ?
C31 C34 C35 C36 176.6(4) . . . . ?
C34 C35 C36 C37 0.9(8) . . . . ?
C35 C36 C37 C38 -0.1(8) . . . . ?
C36 C37 C38 C39 -0.9(8) . . . . ?
C37 C38 C39 C34 1.0(8) . . . . ?
C35 C34 C39 C38 -0.2(7) . . . . ?
C31 C34 C39 C38 -177.6(4) . . . . ?

_refine_diff_density_max         1.024
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.078

_shelxl_version_number           2013-4

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

data_cu_dm13700_0m
_database_code_depnum_ccdc_archive 'CCDC 1450915'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H73 Mg N3 O Si3'
_chemical_formula_weight         900.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   10.0092(4)
_cell_length_b                   22.1908(9)
_cell_length_c                   23.6773(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5259.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    1387
_cell_measurement_theta_min      3.73
_cell_measurement_theta_max      56.29

_exptl_crystal_description       ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.242
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4989
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            49130
_diffrn_reflns_av_unetI/netI     0.1388
_diffrn_reflns_av_R_equivalents  0.1762
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.734
_diffrn_reflns_theta_max         70.010
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             9521
_reflns_number_gt                6402
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_max     0.929
_reflns_Friedel_fraction_full    0.968

_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)+(0.0704P)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       0.0052(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2221 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.01(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9521
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1605
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.027
_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 0.92487(15) 0.88826(7) 0.75131(8) 0.0349(4) Uani 1 1 d . . . . .
N1 N 0.9174(4) 0.79847(19) 0.71179(19) 0.0341(10) Uani 1 1 d . . . . .
N2 N 1.1317(4) 0.8551(2) 0.77218(19) 0.0368(11) Uani 1 1 d . . . . .
N3 N 0.8989(4) 0.96753(19) 0.7124(2) 0.0372(11) Uani 1 1 d . . . . .
O1 O 0.7912(3) 0.86770(16) 0.80546(17) 0.0381(9) Uani 1 1 d . . . . .
Si1 Si 0.63436(13) 0.87401(6) 0.91954(7) 0.0354(4) Uani 1 1 d . . . . .
Si2 Si 0.83532(14) 0.97816(7) 0.64641(7) 0.0414(4) Uani 1 1 d . . . . .
Si3 Si 0.93961(15) 1.02631(7) 0.75610(7) 0.0425(4) Uani 1 1 d . . . . .
C1 C 0.7259(5) 0.8172(2) 0.8170(2) 0.0327(13) Uani 1 1 d . . . . .
C2 C 0.6540(5) 0.8106(2) 0.8684(2) 0.0349(13) Uani 1 1 d . . . . .
C3 C 0.5937(5) 0.7548(2) 0.8798(3) 0.0367(13) Uani 1 1 d . . . . .
H3 H 0.5455 0.7502 0.9141 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6015(5) 0.7060(3) 0.8431(3) 0.0414(14) Uani 1 1 d . . . . .
C5 C 0.6663(5) 0.7146(2) 0.7923(3) 0.0385(13) Uani 1 1 d . . . . .
H5 H 0.6698 0.6822 0.7661 0.046 Uiso 1 1 calc R U . . .
C6 C 0.7267(5) 0.7690(2) 0.7782(2) 0.0346(13) Uani 1 1 d . . . . .
C7 C 0.7779(5) 0.7751(3) 0.7184(3) 0.0380(13) Uani 1 1 d . . . . .
H7A H 0.7728 0.7351 0.7001 0.046 Uiso 1 1 calc R U . . .
H7B H 0.7169 0.8024 0.6976 0.046 Uiso 1 1 calc R U . . .
C8 C 1.0127(5) 0.7620(2) 0.7448(3) 0.0367(13) Uani 1 1 d . . . . .
H8A H 1.0233 0.7221 0.7265 0.044 Uiso 1 1 calc R U . . .
H8B H 0.9762 0.7554 0.7831 0.044 Uiso 1 1 calc R U . . .
C9 C 1.1487(5) 0.7923(2) 0.7493(3) 0.0378(13) Uani 1 1 d . . . . .
H9 H 1.1918 0.7940 0.7113 0.045 Uiso 1 1 calc R U . . .
C10 C 1.2402(6) 0.7583(3) 0.7909(3) 0.0438(15) Uani 1 1 d . . . . .
H10A H 1.2022 0.7183 0.8001 0.053 Uiso 1 1 calc R U . . .
H10B H 1.3301 0.7525 0.7744 0.053 Uiso 1 1 calc R U . . .
C11 C 1.2480(6) 0.7976(3) 0.8437(3) 0.0481(15) Uani 1 1 d . . . . .
H11A H 1.3372 0.8166 0.8471 0.058 Uiso 1 1 calc R U . . .
H11B H 1.2302 0.7735 0.8781 0.058 Uiso 1 1 calc R U . . .
C12 C 1.1390(6) 0.8454(3) 0.8347(2) 0.0406(13) Uani 1 1 d . . . . .
H12A H 1.0521 0.8310 0.8495 0.049 Uiso 1 1 calc R U . . .
H12B H 1.1628 0.8833 0.8543 0.049 Uiso 1 1 calc R U . . .
C13 C 0.9533(5) 0.7997(2) 0.6495(2) 0.0370(13) Uani 1 1 d . . . . .
H13A H 0.8940 0.8291 0.6305 0.044 Uiso 1 1 calc R U . . .
H13B H 1.0459 0.8149 0.6459 0.044 Uiso 1 1 calc R U . . .
C14 C 0.9438(5) 0.7407(2) 0.6183(2) 0.0371(13) Uani 1 1 d . . . . .
C15 C 1.0552(6) 0.7045(3) 0.6111(3) 0.0453(15) Uani 1 1 d . . . . .
H15 H 1.1391 0.7170 0.6258 0.054 Uiso 1 1 calc R U . . .
C16 C 1.0451(6) 0.6496(3) 0.5824(3) 0.0513(16) Uani 1 1 d . . . . .
H16 H 1.1223 0.6252 0.5774 0.062 Uiso 1 1 calc R U . . .
C17 C 0.9254(7) 0.6309(3) 0.5615(3) 0.0564(17) Uani 1 1 d . . . . .
H17 H 0.9185 0.5931 0.5429 0.068 Uiso 1 1 calc R U . . .
C18 C 0.8149(6) 0.6668(3) 0.5674(3) 0.0529(17) Uani 1 1 d . . . . .
H18 H 0.7316 0.6540 0.5524 0.064 Uiso 1 1 calc R U . . .
C19 C 0.8237(6) 0.7219(3) 0.5952(3) 0.0455(15) Uani 1 1 d . . . . .
H19 H 0.7469 0.7468 0.5982 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5391(7) 0.6457(3) 0.8583(3) 0.0624(19) Uani 1 1 d . . . . .
H20A H 0.5133 0.6245 0.8236 0.094 Uiso 1 1 calc R U . . .
H20B H 0.4597 0.6524 0.8817 0.094 Uiso 1 1 calc R U . . .
H20C H 0.6039 0.6213 0.8793 0.094 Uiso 1 1 calc R U . . .
C21 C 0.5469(5) 0.8449(2) 0.9846(3) 0.0388(13) Uani 1 1 d . . . . .
C22 C 0.4130(6) 0.8284(3) 0.9844(3) 0.0475(15) Uani 1 1 d . . . . .
H22 H 0.3639 0.8313 0.9501 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3485(6) 0.8078(3) 1.0325(3) 0.0515(16) Uani 1 1 d . . . . .
H23 H 0.2575 0.7958 1.0305 0.062 Uiso 1 1 calc R U . . .
C24 C 0.4149(6) 0.8046(3) 1.0827(3) 0.0488(15) Uani 1 1 d . . . . .
H24 H 0.3702 0.7913 1.1158 0.059 Uiso 1 1 calc R U . . .
C25 C 0.5479(6) 0.8210(3) 1.0848(3) 0.0491(15) Uani 1 1 d . . . . .
H25 H 0.5952 0.8186 1.1195 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6129(6) 0.8409(3) 1.0364(3) 0.0447(15) Uani 1 1 d . . . . .
H26 H 0.7044 0.8519 1.0386 0.054 Uiso 1 1 calc R U . . .
C27 C 0.5286(5) 0.9371(2) 0.8909(3) 0.0402(14) Uani 1 1 d . . . . .
C28 C 0.4287(6) 0.9644(3) 0.9232(3) 0.0595(17) Uani 1 1 d . . . . .
H28 H 0.4132 0.9501 0.9605 0.071 Uiso 1 1 calc R U . . .
C29 C 0.3520(7) 1.0110(3) 0.9032(4) 0.074(2) Uani 1 1 d . . . . .
H29 H 0.2839 1.0277 0.9264 0.089 Uiso 1 1 calc R U . . .
C30 C 0.3729(6) 1.0335(3) 0.8502(4) 0.062(2) Uani 1 1 d . . . . .
H30 H 0.3203 1.0660 0.8364 0.074 Uiso 1 1 calc R U . . .
C31 C 0.4706(6) 1.0087(3) 0.8175(3) 0.0515(17) Uani 1 1 d . . . . .
H31 H 0.4859 1.0243 0.7807 0.062 Uiso 1 1 calc R U . . .
C32 C 0.5478(5) 0.9610(3) 0.8367(3) 0.0449(15) Uani 1 1 d . . . . .
H32 H 0.6147 0.9444 0.8129 0.054 Uiso 1 1 calc R U . . .
C33 C 0.7988(5) 0.9045(3) 0.9439(2) 0.0395(14) Uani 1 1 d . . . . .
C34 C 0.8117(6) 0.9638(3) 0.9637(3) 0.0502(16) Uani 1 1 d . . . . .
H34 H 0.7374 0.9903 0.9613 0.060 Uiso 1 1 calc R U . . .
C35 C 0.9303(7) 0.9845(3) 0.9865(3) 0.0595(18) Uani 1 1 d . . . . .
H35 H 0.9362 1.0245 1.0005 0.071 Uiso 1 1 calc R U . . .
C36 C 1.0385(7) 0.9475(4) 0.9889(3) 0.063(2) Uani 1 1 d . . . . .
H36 H 1.1207 0.9623 1.0033 0.076 Uiso 1 1 calc R U . . .
C37 C 1.0294(6) 0.8893(4) 0.9706(3) 0.062(2) Uani 1 1 d . . . . .
H37 H 1.1049 0.8635 0.9732 0.074 Uiso 1 1 calc R U . . .
C38 C 0.9107(5) 0.8677(3) 0.9481(3) 0.0462(15) Uani 1 1 d . . . . .
H38 H 0.9058 0.8272 0.9353 0.055 Uiso 1 1 calc R U . . .
C39 C 1.2470(5) 0.8934(3) 0.7539(3) 0.0420(14) Uani 1 1 d . . . . .
H39A H 1.3310 0.8708 0.7600 0.050 Uiso 1 1 calc R U . . .
H39B H 1.2501 0.9300 0.7777 0.050 Uiso 1 1 calc R U . . .
C40 C 1.2385(6) 0.9123(3) 0.6915(3) 0.0433(14) Uani 1 1 d . . . . .
H40A H 1.2414 0.8760 0.6672 0.052 Uiso 1 1 calc R U . . .
H40B H 1.1526 0.9331 0.6846 0.052 Uiso 1 1 calc R U . . .
C41 C 1.3535(6) 0.9540(3) 0.6760(3) 0.0491(15) Uani 1 1 d . . . . .
H41A H 1.3486 0.9906 0.6998 0.059 Uiso 1 1 calc R U . . .
H41B H 1.4390 0.9334 0.6845 0.059 Uiso 1 1 calc R U . . .
C42 C 1.3525(6) 0.9723(3) 0.6144(3) 0.0578(17) Uani 1 1 d . . . . .
H42A H 1.3539 0.9362 0.5906 0.087 Uiso 1 1 calc R U . . .
H42B H 1.4314 0.9970 0.6063 0.087 Uiso 1 1 calc R U . . .
H42C H 1.2715 0.9956 0.6064 0.087 Uiso 1 1 calc R U . . .
C43 C 0.7099(6) 0.9186(3) 0.6263(3) 0.0539(17) Uani 1 1 d . . . . .
H43A H 0.7518 0.8895 0.6007 0.081 Uiso 1 1 calc R U . . .
H43B H 0.6336 0.9375 0.6074 0.081 Uiso 1 1 calc R U . . .
H43C H 0.6790 0.8977 0.6604 0.081 Uiso 1 1 calc R U . . .
C44 C 0.9659(6) 0.9787(3) 0.5896(3) 0.0577(17) Uani 1 1 d . . . . .
H44A H 1.0251 1.0134 0.5950 0.087 Uiso 1 1 calc R U . . .
H44B H 0.9225 0.9816 0.5526 0.087 Uiso 1 1 calc R U . . .
H44C H 1.0183 0.9415 0.5915 0.087 Uiso 1 1 calc R U . . .
C45 C 0.7391(7) 1.0492(3) 0.6378(3) 0.0599(18) Uani 1 1 d . . . . .
H45A H 0.6624 1.0489 0.6636 0.090 Uiso 1 1 calc R U . . .
H45B H 0.7073 1.0524 0.5988 0.090 Uiso 1 1 calc R U . . .
H45C H 0.7967 1.0836 0.6466 0.090 Uiso 1 1 calc R U . . .
C46 C 1.0766(6) 1.0755(3) 0.7281(3) 0.0580(18) Uani 1 1 d . . . . .
H46A H 1.1556 1.0508 0.7202 0.087 Uiso 1 1 calc R U . . .
H46B H 1.0991 1.1062 0.7563 0.087 Uiso 1 1 calc R U . . .
H46C H 1.0467 1.0951 0.6933 0.087 Uiso 1 1 calc R U . . .
C47 C 0.8010(6) 1.0792(3) 0.7744(3) 0.0564(17) Uani 1 1 d . . . . .
H47A H 0.7686 1.0989 0.7400 0.085 Uiso 1 1 calc R U . . .
H47B H 0.8340 1.1098 0.8008 0.085 Uiso 1 1 calc R U . . .
H47C H 0.7278 1.0567 0.7920 0.085 Uiso 1 1 calc R U . . .
C48 C 0.9970(6) 0.9957(3) 0.8258(3) 0.0516(16) Uani 1 1 d . . . . .
H48A H 0.9296 0.9679 0.8406 0.077 Uiso 1 1 calc R U . . .
H48B H 1.0096 1.0291 0.8524 0.077 Uiso 1 1 calc R U . . .
H48C H 1.0817 0.9743 0.8207 0.077 Uiso 1 1 calc R U . . .
C49 C 0.4312(7) 0.6877(3) 0.5636(3) 0.0544(17) Uani 1 1 d . . . . .
C50 C 0.4481(7) 0.7490(3) 0.5564(3) 0.065(2) Uani 1 1 d . . . . .
H50 H 0.4523 0.7655 0.5194 0.078 Uiso 1 1 calc R U . . .
C51 C 0.4592(6) 0.7869(3) 0.6031(4) 0.0614(19) Uani 1 1 d . . . . .
H51 H 0.4706 0.8290 0.5977 0.074 Uiso 1 1 calc R U . . .
C52 C 0.4539(6) 0.7641(4) 0.6563(3) 0.062(2) Uani 1 1 d . . . . .
H52 H 0.4615 0.7901 0.6881 0.075 Uiso 1 1 calc R U . . .
C53 C 0.4372(6) 0.7032(4) 0.6639(3) 0.0600(18) Uani 1 1 d . . . . .
H53 H 0.4334 0.6870 0.7010 0.072 Uiso 1 1 calc R U . . .
C54 C 0.4262(6) 0.6656(3) 0.6182(3) 0.0547(17) Uani 1 1 d . . . . .
H54 H 0.4149 0.6236 0.6241 0.066 Uiso 1 1 calc R U . . .
C55 C 0.4180(11) 0.6461(4) 0.5134(4) 0.098(3) Uani 1 1 d . . . . .
H55A H 0.4231 0.6042 0.5262 0.146 Uiso 1 1 calc R U . . .
H55B H 0.4905 0.6541 0.4867 0.146 Uiso 1 1 calc R U . . .
H55C H 0.3318 0.6531 0.4949 0.146 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 1.908(4) . ?
Mg1 N3 2.002(5) . ?
Mg1 N1 2.203(5) . ?
Mg1 N2 2.252(5) . ?
Mg1 Si3 3.069(2) . ?
N1 C8 1.474(7) . ?
N1 C7 1.498(7) . ?
N1 C13 1.518(7) . ?
N2 C39 1.498(7) . ?
N2 C12 1.498(7) . ?
N2 C9 1.505(7) . ?
N3 Si2 1.704(5) . ?
N3 Si3 1.714(5) . ?
O1 C1 1.326(6) . ?
Si1 C2 1.866(6) . ?
Si1 C33 1.871(6) . ?
Si1 C27 1.882(6) . ?
Si1 C21 1.885(6) . ?
Si2 C45 1.858(6) . ?
Si2 C44 1.876(7) . ?
Si2 C43 1.884(6) . ?
Si3 C47 1.868(6) . ?
Si3 C46 1.873(6) . ?
Si3 C48 1.874(7) . ?
C1 C6 1.409(8) . ?
C1 C2 1.421(8) . ?
C2 C3 1.404(7) . ?
C3 C4 1.390(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(8) . ?
C4 C20 1.520(8) . ?
C5 C6 1.391(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.512(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.522(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.541(8) . ?
C9 H9 1.0000 . ?
C10 C11 1.525(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.537(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.507(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.385(8) . ?
C14 C19 1.386(8) . ?
C15 C16 1.398(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.362(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.390(8) . ?
C21 C26 1.396(8) . ?
C22 C23 1.388(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.363(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.396(8) . ?
C27 C32 1.402(8) . ?
C28 C29 1.373(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.368(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.365(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.389(8) . ?
C33 C34 1.404(8) . ?
C34 C35 1.383(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.359(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.365(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.538(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.521(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.514(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
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 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.382(10) . ?
C49 C54 1.383(9) . ?
C49 C55 1.511(10) . ?
C50 C51 1.395(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.358(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.375(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.370(10) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
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
O1 Mg1 N3 115.34(18) . . ?
O1 Mg1 N1 92.60(17) . . ?
N3 Mg1 N1 126.52(19) . . ?
O1 Mg1 N2 114.75(18) . . ?
N3 Mg1 N2 120.50(18) . . ?
N1 Mg1 N2 80.12(16) . . ?
O1 Mg1 Si3 104.33(13) . . ?
N3 Mg1 Si3 31.39(14) . . ?
N1 Mg1 Si3 156.97(14) . . ?
N2 Mg1 Si3 105.91(13) . . ?
C8 N1 C7 111.0(4) . . ?
C8 N1 C13 111.8(4) . . ?
C7 N1 C13 109.2(4) . . ?
C8 N1 Mg1 104.5(3) . . ?
C7 N1 Mg1 107.4(3) . . ?
C13 N1 Mg1 112.8(3) . . ?
C39 N2 C12 109.3(4) . . ?
C39 N2 C9 109.5(4) . . ?
C12 N2 C9 102.5(4) . . ?
C39 N2 Mg1 117.3(3) . . ?
C12 N2 Mg1 108.0(3) . . ?
C9 N2 Mg1 109.2(3) . . ?
Si2 N3 Si3 122.5(3) . . ?
Si2 N3 Mg1 126.3(3) . . ?
Si3 N3 Mg1 111.1(2) . . ?
C1 O1 Mg1 133.3(3) . . ?
C2 Si1 C33 112.3(2) . . ?
C2 Si1 C27 112.8(3) . . ?
C33 Si1 C27 109.7(2) . . ?
C2 Si1 C21 108.7(2) . . ?
C33 Si1 C21 106.3(3) . . ?
C27 Si1 C21 106.7(3) . . ?
N3 Si2 C45 114.3(3) . . ?
N3 Si2 C44 113.5(3) . . ?
C45 Si2 C44 106.1(3) . . ?
N3 Si2 C43 112.5(3) . . ?
C45 Si2 C43 102.8(3) . . ?
C44 Si2 C43 106.8(3) . . ?
N3 Si3 C47 116.2(3) . . ?
N3 Si3 C46 113.8(3) . . ?
C47 Si3 C46 105.0(3) . . ?
N3 Si3 C48 109.2(3) . . ?
C47 Si3 C48 104.5(3) . . ?
C46 Si3 C48 107.3(3) . . ?
N3 Si3 Mg1 37.48(16) . . ?
C47 Si3 Mg1 126.9(2) . . ?
C46 Si3 Mg1 127.1(2) . . ?
C48 Si3 Mg1 71.7(2) . . ?
O1 C1 C6 120.3(5) . . ?
O1 C1 C2 120.8(5) . . ?
C6 C1 C2 118.8(5) . . ?
C3 C2 C1 118.2(5) . . ?
C3 C2 Si1 119.7(4) . . ?
C1 C2 Si1 122.1(4) . . ?
C4 C3 C2 122.9(5) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C5 C4 C3 117.6(5) . . ?
C5 C4 C20 121.4(5) . . ?
C3 C4 C20 121.0(5) . . ?
C4 C5 C6 122.2(5) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 120.0(5) . . ?
C5 C6 C7 116.7(5) . . ?
C1 C6 C7 122.9(5) . . ?
N1 C7 C6 116.5(5) . . ?
N1 C7 H7A 108.2 . . ?
C6 C7 H7A 108.2 . . ?
N1 C7 H7B 108.2 . . ?
C6 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
N1 C8 C9 112.0(4) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N2 C9 C8 109.4(4) . . ?
N2 C9 C10 106.9(4) . . ?
C8 C9 C10 111.2(4) . . ?
N2 C9 H9 109.8 . . ?
C8 C9 H9 109.8 . . ?
C10 C9 H9 109.8 . . ?
C11 C10 C9 105.9(5) . . ?
C11 C10 H10A 110.5 . . ?
C9 C10 H10A 110.5 . . ?
C11 C10 H10B 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C10 C11 C12 104.2(5) . . ?
C10 C11 H11A 110.9 . . ?
C12 C11 H11A 110.9 . . ?
C10 C11 H11B 110.9 . . ?
C12 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
N2 C12 C11 105.7(5) . . ?
N2 C12 H12A 110.6 . . ?
C11 C12 H12A 110.6 . . ?
N2 C12 H12B 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
C14 C13 N1 116.4(4) . . ?
C14 C13 H13A 108.2 . . ?
N1 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
N1 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C15 C14 C19 118.3(5) . . ?
C15 C14 C13 121.0(5) . . ?
C19 C14 C13 120.7(5) . . ?
C14 C15 C16 120.5(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.5(6) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 120.4(5) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 116.3(6) . . ?
C22 C21 Si1 122.3(5) . . ?
C26 C21 Si1 121.4(4) . . ?
C23 C22 C21 122.2(6) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C24 C23 C22 120.4(6) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.2(6) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 120.4(6) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.6(5) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C28 C27 C32 115.9(5) . . ?
C28 C27 Si1 121.8(5) . . ?
C32 C27 Si1 122.3(4) . . ?
C29 C28 C27 122.5(7) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C30 C29 C28 120.5(7) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 118.9(6) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C32 121.4(7) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 120.9(6) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C38 C33 C34 117.0(5) . . ?
C38 C33 Si1 121.3(4) . . ?
C34 C33 Si1 121.5(4) . . ?
C35 C34 C33 121.3(6) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C36 C35 C34 120.0(7) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.3(6) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 120.4(7) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 121.0(6) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
N2 C39 C40 113.0(4) . . ?
N2 C39 H39A 109.0 . . ?
C40 C39 H39A 109.0 . . ?
N2 C39 H39B 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C41 C40 C39 110.8(5) . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C40 113.0(5) . . ?
C42 C41 H41A 109.0 . . ?
C40 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si2 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 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si3 C48 H48A 109.5 . . ?
Si3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 118.0(6) . . ?
C50 C49 C55 121.0(7) . . ?
C54 C49 C55 121.0(7) . . ?
C49 C50 C51 120.3(7) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C52 C51 C50 120.6(7) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 119.4(7) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 120.4(7) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C49 121.2(6) . . ?
C53 C54 H54 119.4 . . ?
C49 C54 H54 119.4 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C49 C55 H55C 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
Si3 N3 Si2 C45 -28.3(4) . . . . ?
Mg1 N3 Si2 C45 147.4(3) . . . . ?
Si3 N3 Si2 C44 93.5(4) . . . . ?
Mg1 N3 Si2 C44 -90.7(4) . . . . ?
Si3 N3 Si2 C43 -145.1(3) . . . . ?
Mg1 N3 Si2 C43 30.6(4) . . . . ?
Si2 N3 Si3 C47 59.1(4) . . . . ?
Mg1 N3 Si3 C47 -117.2(3) . . . . ?
Si2 N3 Si3 C46 -63.2(4) . . . . ?
Mg1 N3 Si3 C46 120.5(3) . . . . ?
Si2 N3 Si3 C48 176.9(3) . . . . ?
Mg1 N3 Si3 C48 0.6(3) . . . . ?
Si2 N3 Si3 Mg1 176.3(4) . . . . ?
Mg1 O1 C1 C6 -15.1(7) . . . . ?
Mg1 O1 C1 C2 164.8(4) . . . . ?
O1 C1 C2 C3 -176.1(5) . . . . ?
C6 C1 C2 C3 3.9(7) . . . . ?
O1 C1 C2 Si1 5.5(7) . . . . ?
C6 C1 C2 Si1 -174.5(4) . . . . ?
C33 Si1 C2 C3 124.0(4) . . . . ?
C27 Si1 C2 C3 -111.4(4) . . . . ?
C21 Si1 C2 C3 6.7(5) . . . . ?
C33 Si1 C2 C1 -57.6(5) . . . . ?
C27 Si1 C2 C1 67.0(5) . . . . ?
C21 Si1 C2 C1 -174.9(4) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
Si1 C2 C3 C4 178.5(4) . . . . ?
C2 C3 C4 C5 -3.2(8) . . . . ?
C2 C3 C4 C20 177.7(6) . . . . ?
C3 C4 C5 C6 2.3(8) . . . . ?
C20 C4 C5 C6 -178.5(6) . . . . ?
C4 C5 C6 C1 1.6(8) . . . . ?
C4 C5 C6 C7 -172.1(5) . . . . ?
O1 C1 C6 C5 175.2(5) . . . . ?
C2 C1 C6 C5 -4.7(7) . . . . ?
O1 C1 C6 C7 -11.5(7) . . . . ?
C2 C1 C6 C7 168.5(5) . . . . ?
C8 N1 C7 C6 54.5(6) . . . . ?
C13 N1 C7 C6 178.2(4) . . . . ?
Mg1 N1 C7 C6 -59.1(5) . . . . ?
C5 C6 C7 N1 -131.5(5) . . . . ?
C1 C6 C7 N1 55.0(7) . . . . ?
C7 N1 C8 C9 -167.4(5) . . . . ?
C13 N1 C8 C9 70.4(6) . . . . ?
Mg1 N1 C8 C9 -52.0(5) . . . . ?
C39 N2 C9 C8 -155.4(5) . . . . ?
C12 N2 C9 C8 88.7(5) . . . . ?
Mg1 N2 C9 C8 -25.6(5) . . . . ?
C39 N2 C9 C10 84.1(5) . . . . ?
C12 N2 C9 C10 -31.8(5) . . . . ?
Mg1 N2 C9 C10 -146.2(3) . . . . ?
N1 C8 C9 N2 53.8(6) . . . . ?
N1 C8 C9 C10 171.7(5) . . . . ?
N2 C9 C10 C11 12.7(6) . . . . ?
C8 C9 C10 C11 -106.7(5) . . . . ?
C9 C10 C11 C12 11.1(6) . . . . ?
C39 N2 C12 C11 -77.0(5) . . . . ?
C9 N2 C12 C11 39.1(5) . . . . ?
Mg1 N2 C12 C11 154.3(4) . . . . ?
C10 C11 C12 N2 -31.4(6) . . . . ?
C8 N1 C13 C14 65.7(6) . . . . ?
C7 N1 C13 C14 -57.5(6) . . . . ?
Mg1 N1 C13 C14 -176.9(4) . . . . ?
N1 C13 C14 C15 -95.3(6) . . . . ?
N1 C13 C14 C19 86.0(7) . . . . ?
C19 C14 C15 C16 -1.7(9) . . . . ?
C13 C14 C15 C16 179.6(5) . . . . ?
C14 C15 C16 C17 -0.4(10) . . . . ?
C15 C16 C17 C18 1.7(10) . . . . ?
C16 C17 C18 C19 -0.8(10) . . . . ?
C15 C14 C19 C18 2.6(9) . . . . ?
C13 C14 C19 C18 -178.7(6) . . . . ?
C17 C18 C19 C14 -1.4(10) . . . . ?
C2 Si1 C21 C22 -70.1(5) . . . . ?
C33 Si1 C21 C22 168.8(5) . . . . ?
C27 Si1 C21 C22 51.7(5) . . . . ?
C2 Si1 C21 C26 112.1(5) . . . . ?
C33 Si1 C21 C26 -9.0(5) . . . . ?
C27 Si1 C21 C26 -126.0(5) . . . . ?
C26 C21 C22 C23 -1.3(9) . . . . ?
Si1 C21 C22 C23 -179.1(5) . . . . ?
C21 C22 C23 C24 1.8(10) . . . . ?
C22 C23 C24 C25 -1.4(10) . . . . ?
C23 C24 C25 C26 0.5(9) . . . . ?
C24 C25 C26 C21 0.0(9) . . . . ?
C22 C21 C26 C25 0.4(8) . . . . ?
Si1 C21 C26 C25 178.3(5) . . . . ?
C2 Si1 C27 C28 134.9(5) . . . . ?
C33 Si1 C27 C28 -99.1(5) . . . . ?
C21 Si1 C27 C28 15.6(6) . . . . ?
C2 Si1 C27 C32 -47.2(5) . . . . ?
C33 Si1 C27 C32 78.8(5) . . . . ?
C21 Si1 C27 C32 -166.5(5) . . . . ?
C32 C27 C28 C29 1.1(9) . . . . ?
Si1 C27 C28 C29 179.1(6) . . . . ?
C27 C28 C29 C30 -1.2(11) . . . . ?
C28 C29 C30 C31 0.5(11) . . . . ?
C29 C30 C31 C32 0.4(10) . . . . ?
C30 C31 C32 C27 -0.5(9) . . . . ?
C28 C27 C32 C31 -0.2(8) . . . . ?
Si1 C27 C32 C31 -178.2(4) . . . . ?
C2 Si1 C33 C38 -30.9(6) . . . . ?
C27 Si1 C33 C38 -157.1(5) . . . . ?
C21 Si1 C33 C38 87.9(5) . . . . ?
C2 Si1 C33 C34 155.1(5) . . . . ?
C27 Si1 C33 C34 28.9(6) . . . . ?
C21 Si1 C33 C34 -86.1(5) . . . . ?
C38 C33 C34 C35 -0.4(9) . . . . ?
Si1 C33 C34 C35 173.9(5) . . . . ?
C33 C34 C35 C36 1.6(10) . . . . ?
C34 C35 C36 C37 -2.2(10) . . . . ?
C35 C36 C37 C38 1.6(10) . . . . ?
C34 C33 C38 C37 -0.3(9) . . . . ?
Si1 C33 C38 C37 -174.6(5) . . . . ?
C36 C37 C38 C33 -0.3(10) . . . . ?
C12 N2 C39 C40 -172.9(5) . . . . ?
C9 N2 C39 C40 75.5(5) . . . . ?
Mg1 N2 C39 C40 -49.6(5) . . . . ?
N2 C39 C40 C41 176.7(5) . . . . ?
C39 C40 C41 C42 178.1(5) . . . . ?
C54 C49 C50 C51 -0.3(10) . . . . ?
C55 C49 C50 C51 179.5(8) . . . . ?
C49 C50 C51 C52 0.2(11) . . . . ?
C50 C51 C52 C53 -0.1(10) . . . . ?
C51 C52 C53 C54 0.0(10) . . . . ?
C52 C53 C54 C49 -0.1(10) . . . . ?
C50 C49 C54 C53 0.2(10) . . . . ?
C55 C49 C54 C53 -179.6(7) . . . . ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.080

_shelxl_version_number           2013-4

