#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:06:14 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301780 $
#$URL: svn://www.crystallography.net/cod/cif/1/55/28/1552829.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1552829
loop_
_publ_author_name
'Hu, Jianwen'
'Kan, Chao'
'Wang, Haobing'
'Ma, Haiyan'
_publ_section_title
;
 Highly Active Chiral Oxazolinyl Aminophenolate Magnesium Initiators for
 Isoselective Ring-Opening Polymerization of rac-Lactide: Dinuclearity
 Induced Enantiomorphic Site Control
;
_journal_issue                   14
_journal_name_full               Macromolecules
_journal_page_first              5304
_journal_paper_doi               10.1021/acs.macromol.8b00924
_journal_volume                  51
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C50 H57 Mg N3 O2 Si2, C3.5 H4'
_chemical_formula_sum            'C53.5 H61 Mg N3 O2 Si2'
_chemical_formula_weight         858.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-03-31
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.636(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.132(5)
_cell_length_b                   11.214(3)
_cell_length_c                   19.876(5)
_cell_measurement_reflns_used    1053
_cell_measurement_temperature    130
_cell_measurement_theta_max      16.693
_cell_measurement_theta_min      2.224
_cell_volume                     4877(2)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      130
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1640
_diffrn_reflns_av_unetI/netI     0.3094
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24079
_diffrn_reflns_point_group_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.412
_diffrn_reflns_theta_min         1.036
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0691 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.8005.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       block
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 1182 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         12718
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.2477
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0539P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1824
_reflns_Friedel_coverage         0.664
_reflns_Friedel_fraction_full    0.760
_reflns_Friedel_fraction_max     0.722
_reflns_number_gt                4605
_reflns_number_total             12718
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma8b00924_si_002.cif
_cod_data_source_block           mo_dm15237_0m
_cod_original_formula_sum        'C53.50 H61 Mg N3 O2 Si2'
_cod_database_code               1552829
_shelxl_version_number           2014-3
_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.
;
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.969
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H55A(0.5) H55B(0.5) H55C(0.5)
3.a Ternary CH refined with riding coordinates:
 C11(H11)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C51(H51), C52(H52), C53(H53)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C55(H55A,
 H55B,H55C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.31377(8) 0.2266(2) 0.34976(11) 0.0305(5) Uani 1 1 d . . . . .
Si2 Si 0.18962(9) 0.2530(2) 0.39572(11) 0.0333(6) Uani 1 1 d . . . . .
Mg1 Mg 0.21562(9) 0.3795(2) 0.26110(12) 0.0259(6) Uani 1 1 d . . . . .
O1 O 0.27749(18) 0.4410(5) 0.2121(2) 0.0259(12) Uani 1 1 d . . . . .
O2 O 0.0766(2) 0.5595(5) 0.1419(2) 0.0318(13) Uani 1 1 d . . . . .
N1 N 0.1622(2) 0.2875(5) 0.1739(3) 0.0244(14) Uani 1 1 d . . . . .
N2 N 0.1442(2) 0.5040(5) 0.2329(3) 0.0256(15) Uani 1 1 d . . . . .
N3 N 0.2391(2) 0.2709(6) 0.3388(3) 0.0277(15) Uani 1 1 d . . . . .
C1 C 0.2620(3) 0.4836(7) 0.1504(4) 0.0250(17) Uani 1 1 d . . . . .
C2 C 0.2886(3) 0.5883(7) 0.1279(4) 0.0239(17) Uani 1 1 d . . . . .
C3 C 0.2616(3) 0.6387(7) 0.0663(3) 0.0234(17) Uani 1 1 d . . . . .
H3 H 0.2766 0.7133 0.0532 0.028 Uiso 1 1 calc R . . . .
C4 C 0.2140(3) 0.5848(7) 0.0232(4) 0.0268(18) Uani 1 1 d . . . . .
C5 C 0.1955(3) 0.4724(7) 0.0411(4) 0.0307(19) Uani 1 1 d . . . . .
H5 H 0.1660 0.4300 0.0105 0.037 Uiso 1 1 calc R . . . .
C6 C 0.2193(3) 0.4210(6) 0.1028(4) 0.0233(17) Uani 1 1 d . . . . .
C7 C 0.2018(3) 0.2957(6) 0.1191(4) 0.0253(17) Uani 1 1 d . . . . .
H7A H 0.1800 0.2585 0.0772 0.030 Uiso 1 1 calc R . . . .
H7B H 0.2396 0.2492 0.1333 0.030 Uiso 1 1 calc R . . . .
C8 C 0.1039(3) 0.3502(7) 0.1517(4) 0.0282(18) Uani 1 1 d . . . . .
H8A H 0.0701 0.3094 0.1700 0.034 Uiso 1 1 calc R . . . .
H8B H 0.0945 0.3504 0.1014 0.034 Uiso 1 1 calc R . . . .
C9 C 0.1103(3) 0.4747(7) 0.1777(4) 0.0260(18) Uani 1 1 d . . . . .
C10 C 0.0993(3) 0.6703(7) 0.1752(4) 0.0339(19) Uani 1 1 d . . . . .
H10A H 0.0652 0.7253 0.1797 0.041 Uiso 1 1 calc R . . . .
H10B H 0.1281 0.7107 0.1491 0.041 Uiso 1 1 calc R . . . .
C11 C 0.1317(3) 0.6308(7) 0.2451(4) 0.0274(18) Uani 1 1 d . . . . .
H11 H 0.1709 0.6755 0.2572 0.033 Uiso 1 1 calc R . . . .
C12 C 0.0926(3) 0.6437(7) 0.3014(4) 0.0304(18) Uani 1 1 d . . . . .
C13 C 0.1126(4) 0.7093(9) 0.3591(4) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.1515 0.7466 0.3641 0.057 Uiso 1 1 calc R . . . .
C14 C 0.0766(4) 0.7212(9) 0.4100(4) 0.055(3) Uani 1 1 d . . . . .
H14 H 0.0906 0.7678 0.4492 0.066 Uiso 1 1 calc R . . . .
C15 C 0.0213(4) 0.6669(9) 0.4042(4) 0.053(3) Uani 1 1 d . . . . .
H15 H -0.0036 0.6763 0.4388 0.064 Uiso 1 1 calc R . . . .
C16 C 0.0012(4) 0.5980(9) 0.3480(5) 0.050(3) Uani 1 1 d . . . . .
H16 H -0.0371 0.5587 0.3444 0.059 Uiso 1 1 calc R . . . .
C17 C 0.0367(3) 0.5855(8) 0.2963(4) 0.037(2) Uani 1 1 d . . . . .
H17 H 0.0227 0.5374 0.2577 0.044 Uiso 1 1 calc R . . . .
C18 C 0.1545(3) 0.1605(7) 0.1939(4) 0.0302(18) Uani 1 1 d . . . . .
H18A H 0.1262 0.1588 0.2280 0.036 Uiso 1 1 calc R . . . .
H18B H 0.1946 0.1310 0.2167 0.036 Uiso 1 1 calc R . . . .
C19 C 0.1311(3) 0.0745(7) 0.1380(4) 0.0311(19) Uani 1 1 d . . . . .
C20 C 0.0702(3) 0.0423(8) 0.1257(4) 0.039(2) Uani 1 1 d . . . . .
H20 H 0.0422 0.0784 0.1514 0.047 Uiso 1 1 calc R . . . .
C21 C 0.0495(4) -0.0406(9) 0.0774(4) 0.048(2) Uani 1 1 d . . . . .
H21 H 0.0074 -0.0608 0.0698 0.058 Uiso 1 1 calc R . . . .
C22 C 0.0888(4) -0.0956(8) 0.0393(4) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.0741 -0.1524 0.0052 0.057 Uiso 1 1 calc R . . . .
C23 C 0.1505(4) -0.0659(8) 0.0520(4) 0.040(2) Uani 1 1 d . . . . .
H23 H 0.1786 -0.1040 0.0273 0.048 Uiso 1 1 calc R . . . .
C24 C 0.1707(3) 0.0180(7) 0.1000(4) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.2129 0.0384 0.1075 0.047 Uiso 1 1 calc R . . . .
C25 C 0.1831(3) 0.6462(7) -0.0408(4) 0.0305(19) Uani 1 1 d . . . . .
H25A H 0.1395 0.6561 -0.0383 0.046 Uiso 1 1 calc GR . . . .
H25B H 0.1880 0.5976 -0.0806 0.046 Uiso 1 1 calc GR . . . .
H25C H 0.2018 0.7246 -0.0448 0.046 Uiso 1 1 calc GR . . . .
C26 C 0.3407(3) 0.6505(7) 0.1756(4) 0.0265(18) Uani 1 1 d . . . . .
C27 C 0.3098(3) 0.7102(7) 0.2308(4) 0.0246(17) Uani 1 1 d . . . . .
C28 C 0.2710(3) 0.8083(7) 0.2142(4) 0.0323(19) Uani 1 1 d . . . . .
H28 H 0.2626 0.8353 0.1684 0.039 Uiso 1 1 calc R . . . .
C29 C 0.2449(3) 0.8659(8) 0.2644(4) 0.037(2) Uani 1 1 d . . . . .
H29 H 0.2188 0.9321 0.2521 0.045 Uiso 1 1 calc R . . . .
C30 C 0.2553(3) 0.8313(7) 0.3304(4) 0.037(2) Uani 1 1 d . . . . .
H30 H 0.2390 0.8753 0.3644 0.044 Uiso 1 1 calc R . . . .
C31 C 0.2901(3) 0.7306(8) 0.3472(4) 0.036(2) Uani 1 1 d . . . . .
H31 H 0.2959 0.7013 0.3925 0.043 Uiso 1 1 calc R . . . .
C32 C 0.3168(3) 0.6722(7) 0.2974(4) 0.0328(19) Uani 1 1 d . . . . .
H32 H 0.3407 0.6031 0.3099 0.039 Uiso 1 1 calc R . . . .
C33 C 0.3752(3) 0.7421(7) 0.1369(3) 0.0284(18) Uani 1 1 d . . . . .
C34 C 0.3976(3) 0.7041(7) 0.0791(4) 0.0303(19) Uani 1 1 d . . . . .
H34 H 0.3871 0.6270 0.0613 0.036 Uiso 1 1 calc R . . . .
C35 C 0.4354(3) 0.7772(8) 0.0463(4) 0.038(2) Uani 1 1 d . . . . .
H35 H 0.4504 0.7499 0.0067 0.046 Uiso 1 1 calc R . . . .
C36 C 0.4507(3) 0.8897(9) 0.0722(4) 0.042(2) Uani 1 1 d . . . . .
H36 H 0.4757 0.9407 0.0499 0.051 Uiso 1 1 calc R . . . .
C37 C 0.4295(3) 0.9270(8) 0.1301(4) 0.042(2) Uani 1 1 d . . . . .
H37 H 0.4407 1.0033 0.1486 0.050 Uiso 1 1 calc R . . . .
C38 C 0.3917(3) 0.8540(7) 0.1621(4) 0.0324(19) Uani 1 1 d . . . . .
H38 H 0.3771 0.8816 0.2019 0.039 Uiso 1 1 calc R . . . .
C39 C 0.3931(3) 0.5649(7) 0.2050(3) 0.0246(17) Uani 1 1 d . . . . .
C40 C 0.3999(3) 0.4513(7) 0.1803(4) 0.0287(18) Uani 1 1 d . . . . .
H40 H 0.3705 0.4215 0.1444 0.034 Uiso 1 1 calc R . . . .
C41 C 0.4487(3) 0.3805(8) 0.2070(4) 0.040(2) Uani 1 1 d . . . . .
H41 H 0.4524 0.3027 0.1891 0.048 Uiso 1 1 calc R . . . .
C42 C 0.4921(3) 0.4202(8) 0.2589(4) 0.039(2) Uani 1 1 d . . . . .
H42 H 0.5252 0.3702 0.2773 0.047 Uiso 1 1 calc R . . . .
C43 C 0.4869(3) 0.5334(8) 0.2835(4) 0.039(2) Uani 1 1 d . . . . .
H43 H 0.5165 0.5618 0.3195 0.047 Uiso 1 1 calc R . . . .
C44 C 0.4386(3) 0.6072(8) 0.2562(4) 0.033(2) Uani 1 1 d . . . . .
H44 H 0.4365 0.6866 0.2724 0.040 Uiso 1 1 calc R . . . .
C45 C 0.3666(3) 0.3536(8) 0.3731(4) 0.045(2) Uani 1 1 d . . . . .
H45A H 0.3610 0.4132 0.3367 0.067 Uiso 1 1 calc GR . . . .
H45B H 0.4088 0.3249 0.3797 0.067 Uiso 1 1 calc GR . . . .
H45C H 0.3577 0.3898 0.4155 0.067 Uiso 1 1 calc GR . . . .
C46 C 0.3340(3) 0.1646(7) 0.2686(4) 0.036(2) Uani 1 1 d . . . . .
H46A H 0.3118 0.0898 0.2576 0.054 Uiso 1 1 calc GR . . . .
H46B H 0.3781 0.1494 0.2740 0.054 Uiso 1 1 calc GR . . . .
H46C H 0.3227 0.2220 0.2317 0.054 Uiso 1 1 calc GR . . . .
C47 C 0.3338(3) 0.1091(7) 0.4169(4) 0.039(2) Uani 1 1 d . . . . .
H47A H 0.3183 0.1328 0.4585 0.059 Uiso 1 1 calc GR . . . .
H47B H 0.3784 0.1002 0.4265 0.059 Uiso 1 1 calc GR . . . .
H47C H 0.3154 0.0330 0.4006 0.059 Uiso 1 1 calc GR . . . .
C48 C 0.1729(3) 0.0942(8) 0.4154(5) 0.051(3) Uani 1 1 d . . . . .
H48A H 0.1614 0.0501 0.3728 0.077 Uiso 1 1 calc GR . . . .
H48B H 0.1392 0.0915 0.4422 0.077 Uiso 1 1 calc GR . . . .
H48C H 0.2094 0.0578 0.4414 0.077 Uiso 1 1 calc GR . . . .
C49 C 0.2158(4) 0.3300(10) 0.4782(4) 0.065(3) Uani 1 1 d . . . . .
H49A H 0.2539 0.2936 0.5003 0.098 Uiso 1 1 calc GR . . . .
H49B H 0.1844 0.3221 0.5079 0.098 Uiso 1 1 calc GR . . . .
H49C H 0.2227 0.4146 0.4697 0.098 Uiso 1 1 calc GR . . . .
C50 C 0.1138(3) 0.3196(9) 0.3627(4) 0.048(3) Uani 1 1 d . . . . .
H50A H 0.1174 0.4067 0.3622 0.072 Uiso 1 1 calc GR . . . .
H50B H 0.0840 0.2963 0.3921 0.072 Uiso 1 1 calc GR . . . .
H50C H 0.1002 0.2908 0.3163 0.072 Uiso 1 1 calc GR . . . .
C51 C 0.0000 0.3720(16) 0.5000 0.093(6) Uani 1 2 d S T P . .
H51 H 0.0000 0.4567 0.5000 0.111 Uiso 1 2 calc RS T P . .
C52 C -0.0430(5) 0.3098(12) 0.4558(6) 0.074(4) Uani 1 1 d . . . . .
H52 H -0.0727 0.3517 0.4252 0.089 Uiso 1 1 calc R . . . .
C53 C -0.0427(4) 0.1885(10) 0.4563(5) 0.054(3) Uani 1 1 d . . . . .
H53 H -0.0726 0.1467 0.4258 0.065 Uiso 1 1 calc R . . . .
C54 C 0.0000 0.1245(12) 0.5000 0.046(3) Uani 1 2 d S T P . .
C55 C 0.0000 -0.0096(14) 0.5000 0.086(5) Uani 1 2 d S T P . .
H55A H -0.0292 -0.0387 0.5287 0.129 Uiso 0.5 1 calc GR . . A -1
H55B H 0.0410 -0.0387 0.5179 0.129 Uiso 0.5 1 calc GR . . A -1
H55C H -0.0119 -0.0387 0.4534 0.129 Uiso 0.5 1 calc GR . . A -1
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'
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
N3 Si1 Mg1 35.4(2) .
N3 Si1 C45 111.7(3) .
N3 Si1 C46 110.5(3) .
N3 Si1 C47 114.5(3) .
C45 Si1 Mg1 94.5(3) .
C45 Si1 C46 106.1(4) .
C45 Si1 C47 106.7(4) .
C46 Si1 Mg1 87.3(2) .
C46 Si1 C47 106.8(4) .
C47 Si1 Mg1 149.5(2) .
N3 Si2 Mg1 33.42(19) .
N3 Si2 C48 114.7(3) .
N3 Si2 C49 112.6(4) .
N3 Si2 C50 110.7(3) .
C48 Si2 Mg1 132.2(3) .
C49 Si2 Mg1 117.7(3) .
C49 Si2 C48 107.6(5) .
C50 Si2 Mg1 77.9(2) .
C50 Si2 C48 105.0(4) .
C50 Si2 C49 105.5(4) .
Si1 Mg1 Si2 58.06(7) .
O1 Mg1 Si1 89.69(16) .
O1 Mg1 Si2 145.53(17) .
O1 Mg1 N1 96.2(2) .
O1 Mg1 N2 100.9(2) .
O1 Mg1 N3 119.6(2) .
O1 Mg1 C1 23.84(18) .
O1 Mg1 C9 98.8(2) .
N1 Mg1 Si1 115.81(18) .
N1 Mg1 Si2 108.17(18) .
N1 Mg1 C1 78.2(2) .
N1 Mg1 C9 54.8(2) .
N2 Mg1 Si1 160.9(2) .
N2 Mg1 Si2 107.25(17) .
N2 Mg1 N1 79.1(2) .
N2 Mg1 C1 82.3(2) .
N2 Mg1 C9 24.4(2) .
N3 Mg1 Si1 30.10(15) .
N3 Mg1 Si2 28.30(15) .
N3 Mg1 N1 111.9(3) .
N3 Mg1 N2 135.3(2) .
N3 Mg1 C1 141.5(2) .
N3 Mg1 C9 141.3(2) .
C1 Mg1 Si1 111.50(15) .
C1 Mg1 Si2 169.22(16) .
C1 Mg1 C9 75.74(19) .
C9 Mg1 Si1 167.80(18) .
C9 Mg1 Si2 115.02(15) .
C1 O1 Mg1 119.9(4) .
C9 O2 C10 103.7(5) .
C7 N1 Mg1 103.9(4) .
C8 N1 Mg1 110.7(4) .
C8 N1 C7 109.5(5) .
C8 N1 C18 113.8(5) .
C18 N1 Mg1 107.8(4) .
C18 N1 C7 110.8(5) .
C9 N2 Mg1 112.1(5) .
C9 N2 C11 106.8(6) .
C11 N2 Mg1 137.9(5) .
Si1 N3 Mg1 114.5(3) .
Si2 N3 Si1 126.0(3) .
Si2 N3 Mg1 118.3(3) .
O1 C1 Mg1 36.3(3) .
O1 C1 C2 122.3(6) .
O1 C1 C6 119.8(7) .
C2 C1 Mg1 143.9(5) .
C2 C1 C6 117.8(7) .
C6 C1 Mg1 91.8(4) .
C1 C2 C26 119.3(6) .
C3 C2 C1 118.0(6) .
C3 C2 C26 122.3(6) .
C2 C3 H3 118.4 .
C4 C3 C2 123.2(7) .
C4 C3 H3 118.4 .
C3 C4 C25 121.6(7) .
C5 C4 C3 117.5(7) .
C5 C4 C25 120.9(6) .
C4 C5 H5 119.5 .
C6 C5 C4 121.1(7) .
C6 C5 H5 119.5 .
C1 C6 C7 119.0(7) .
C5 C6 C1 120.8(7) .
C5 C6 C7 120.2(7) .
N1 C7 C6 114.2(6) .
N1 C7 H7A 108.7 .
N1 C7 H7B 108.7 .
C6 C7 H7A 108.7 .
C6 C7 H7B 108.7 .
H7A C7 H7B 107.6 .
N1 C8 H8A 110.1 .
N1 C8 H8B 110.1 .
N1 C8 C9 108.0(5) .
H8A C8 H8B 108.4 .
C9 C8 H8A 110.1 .
C9 C8 H8B 110.1 .
O2 C9 Mg1 155.6(5) .
O2 C9 C8 117.6(6) .
N2 C9 Mg1 43.4(4) .
N2 C9 O2 118.8(7) .
N2 C9 C8 123.6(7) .
C8 C9 Mg1 83.0(4) .
O2 C10 H10A 110.9 .
O2 C10 H10B 110.9 .
O2 C10 C11 104.3(6) .
H10A C10 H10B 108.9 .
C11 C10 H10A 110.9 .
C11 C10 H10B 110.9 .
N2 C11 C10 101.7(6) .
N2 C11 H11 110.2 .
N2 C11 C12 110.7(6) .
C10 C11 H11 110.2 .
C12 C11 C10 113.6(6) .
C12 C11 H11 110.2 .
C13 C12 C11 121.0(7) .
C13 C12 C17 118.9(7) .
C17 C12 C11 120.1(7) .
C12 C13 H13 119.6 .
C12 C13 C14 120.7(8) .
C14 C13 H13 119.6 .
C13 C14 H14 119.8 .
C15 C14 C13 120.3(9) .
C15 C14 H14 119.8 .
C14 C15 H15 120.1 .
C14 C15 C16 119.9(8) .
C16 C15 H15 120.1 .
C15 C16 H16 119.7 .
C15 C16 C17 120.5(8) .
C17 C16 H16 119.7 .
C12 C17 H17 120.2 .
C16 C17 C12 119.6(8) .
C16 C17 H17 120.2 .
N1 C18 H18A 108.0 .
N1 C18 H18B 108.0 .
N1 C18 C19 117.0(6) .
H18A C18 H18B 107.3 .
C19 C18 H18A 108.0 .
C19 C18 H18B 108.0 .
C20 C19 C18 121.2(7) .
C20 C19 C24 117.5(8) .
C24 C19 C18 121.1(7) .
C19 C20 H20 119.4 .
C21 C20 C19 121.1(8) .
C21 C20 H20 119.4 .
C20 C21 H21 119.4 .
C20 C21 C22 121.2(8) .
C22 C21 H21 119.4 .
C21 C22 H22 120.8 .
C21 C22 C23 118.3(8) .
C23 C22 H22 120.8 .
C22 C23 H23 119.9 .
C24 C23 C22 120.1(8) .
C24 C23 H23 119.9 .
C19 C24 H24 119.2 .
C23 C24 C19 121.6(7) .
C23 C24 H24 119.2 .
C4 C25 H25A 109.5 .
C4 C25 H25B 109.5 .
C4 C25 H25C 109.5 .
H25A C25 H25B 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C2 C26 C33 111.9(6) .
C2 C26 C39 113.5(6) .
C27 C26 C2 105.3(5) .
C27 C26 C33 111.8(6) .
C27 C26 C39 112.9(6) .
C33 C26 C39 101.6(5) .
C28 C27 C26 119.8(6) .
C32 C27 C26 123.8(7) .
C32 C27 C28 116.4(7) .
C27 C28 H28 119.9 .
C29 C28 C27 120.1(7) .
C29 C28 H28 119.9 .
C28 C29 H29 118.8 .
C30 C29 C28 122.4(8) .
C30 C29 H29 118.8 .
C29 C30 H30 120.8 .
C29 C30 C31 118.4(7) .
C31 C30 H30 120.8 .
C30 C31 H31 120.1 .
C30 C31 C32 119.7(7) .
C32 C31 H31 120.1 .
C27 C32 C31 122.7(7) .
C27 C32 H32 118.7 .
C31 C32 H32 118.7 .
C34 C33 C26 118.1(7) .
C38 C33 C26 123.1(7) .
C38 C33 C34 118.2(7) .
C33 C34 H34 119.4 .
C33 C34 C35 121.3(8) .
C35 C34 H34 119.4 .
C34 C35 H35 120.3 .
C36 C35 C34 119.4(8) .
C36 C35 H35 120.3 .
C35 C36 H36 120.2 .
C37 C36 C35 119.6(7) .
C37 C36 H36 120.2 .
C36 C37 H37 119.7 .
C36 C37 C38 120.6(9) .
C38 C37 H37 119.7 .
C33 C38 C37 120.9(8) .
C33 C38 H38 119.5 .
C37 C38 H38 119.5 .
C40 C39 C26 123.4(6) .
C40 C39 C44 117.9(7) .
C44 C39 C26 118.6(7) .
C39 C40 H40 119.6 .
C39 C40 C41 120.9(7) .
C41 C40 H40 119.6 .
C40 C41 H41 119.3 .
C42 C41 C40 121.4(8) .
C42 C41 H41 119.3 .
C41 C42 H42 120.6 .
C43 C42 C41 118.8(7) .
C43 C42 H42 120.6 .
C42 C43 H43 119.6 .
C42 C43 C44 120.7(8) .
C44 C43 H43 119.6 .
C39 C44 H44 119.8 .
C43 C44 C39 120.3(8) .
C43 C44 H44 119.8 .
Si1 C45 H45A 109.5 .
Si1 C45 H45B 109.5 .
Si1 C45 H45C 109.5 .
H45A C45 H45B 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
Si1 C46 H46A 109.5 .
Si1 C46 H46B 109.5 .
Si1 C46 H46C 109.5 .
H46A C46 H46B 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
Si1 C47 H47A 109.5 .
Si1 C47 H47B 109.5 .
Si1 C47 H47C 109.5 .
H47A C47 H47B 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
Si2 C48 H48A 109.5 .
Si2 C48 H48B 109.5 .
Si2 C48 H48C 109.5 .
H48A C48 H48B 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
Si2 C49 H49A 109.5 .
Si2 C49 H49B 109.5 .
Si2 C49 H49C 109.5 .
H49A C49 H49B 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
Si2 C50 H50A 109.5 .
Si2 C50 H50B 109.5 .
Si2 C50 H50C 109.5 .
H50A C50 H50B 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C52 C51 H51 120.3 2_556
C52 C51 H51 120.3 .
C52 C51 C52 119.4(17) 2_556
C51 C52 H52 120.1 .
C53 C52 C51 119.9(14) .
C53 C52 H52 120.1 .
C52 C53 H53 119.2 .
C52 C53 C54 121.6(12) .
C54 C53 H53 119.2 .
C53 C54 C53 117.6(13) 2_556
C53 C54 C55 121.2(7) 2_556
C53 C54 C55 121.2(7) .
C54 C55 H55A 109.5 .
C54 C55 H55B 109.5 .
C54 C55 H55C 109.5 .
H55A C55 H55B 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 Mg1 3.101(3) .
Si1 N3 1.708(5) .
Si1 C45 1.856(8) .
Si1 C46 1.871(8) .
Si1 C47 1.880(8) .
Si2 Mg1 3.157(3) .
Si2 N3 1.700(6) .
Si2 C48 1.872(9) .
Si2 C49 1.867(9) .
Si2 C50 1.864(8) .
Mg1 O1 1.923(5) .
Mg1 N1 2.202(6) .
Mg1 N2 2.120(6) .
Mg1 N3 1.974(6) .
Mg1 C1 2.817(7) .
Mg1 C9 2.856(8) .
O1 C1 1.313(8) .
O2 C9 1.345(8) .
O2 C10 1.461(9) .
N1 C7 1.499(8) .
N1 C8 1.479(8) .
N1 C18 1.495(9) .
N2 C9 1.275(9) .
N2 C11 1.476(9) .
C1 C2 1.415(10) .
C1 C6 1.419(9) .
C2 C3 1.399(9) .
C2 C26 1.546(9) .
C3 H3 0.9500 .
C3 C4 1.393(9) .
C4 C5 1.389(10) .
C4 C25 1.515(9) .
C5 H5 0.9500 .
C5 C6 1.386(10) .
C6 C7 1.506(10) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.488(10) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.531(10) .
C11 H11 1.0000 .
C11 C12 1.521(9) .
C12 C13 1.379(10) .
C12 C17 1.389(9) .
C13 H13 0.9500 .
C13 C14 1.386(10) .
C14 H14 0.9500 .
C14 C15 1.357(11) .
C15 H15 0.9500 .
C15 C16 1.376(12) .
C16 H16 0.9500 .
C16 C17 1.389(10) .
C17 H17 0.9500 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.504(10) .
C19 C20 1.382(9) .
C19 C24 1.394(10) .
C20 H20 0.9500 .
C20 C21 1.365(11) .
C21 H21 0.9500 .
C21 C22 1.382(11) .
C22 H22 0.9500 .
C22 C23 1.391(10) .
C23 H23 0.9500 .
C23 C24 1.366(11) .
C24 H24 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.532(9) .
C26 C33 1.551(10) .
C26 C39 1.551(10) .
C27 C28 1.404(10) .
C27 C32 1.379(9) .
C28 H28 0.9500 .
C28 C29 1.386(10) .
C29 H29 0.9500 .
C29 C30 1.354(11) .
C30 H30 0.9500 .
C30 C31 1.380(11) .
C31 H31 0.9500 .
C31 C32 1.388(10) .
C32 H32 0.9500 .
C33 C34 1.386(9) .
C33 C38 1.379(10) .
C34 H34 0.9500 .
C34 C35 1.399(10) .
C35 H35 0.9500 .
C35 C36 1.384(12) .
C36 H36 0.9500 .
C36 C37 1.373(11) .
C37 H37 0.9500 .
C37 C38 1.389(10) .
C38 H38 0.9500 .
C39 C40 1.381(10) .
C39 C44 1.402(9) .
C40 H40 0.9500 .
C40 C41 1.382(10) .
C41 H41 0.9500 .
C41 C42 1.374(11) .
C42 H42 0.9500 .
C42 C43 1.371(11) .
C43 H43 0.9500 .
C43 C44 1.397(10) .
C44 H44 0.9500 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51 0.9500 .
C51 C52 1.383(14) 2_556
C51 C52 1.383(14) .
C52 H52 0.9500 .
C52 C53 1.360(14) .
C53 H53 0.9500 .
C53 C54 1.384(11) .
C54 C53 1.384(11) 2_556
C54 C55 1.504(19) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
loop_
_geom_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_4
Mg1 Si1 N3 Si2 -167.2(7) . .
Mg1 Si2 N3 Si1 166.8(7) . .
Mg1 O1 C1 C2 138.9(5) . .
Mg1 O1 C1 C6 -44.0(8) . .
Mg1 N1 C7 C6 -56.3(6) . .
Mg1 N1 C8 C9 20.3(6) . .
Mg1 N1 C18 C19 -167.5(5) . .
Mg1 N2 C9 O2 -158.6(4) . .
Mg1 N2 C9 C8 23.7(8) . .
Mg1 N2 C11 C10 140.8(6) . .
Mg1 N2 C11 C12 -98.2(7) . .
Mg1 C1 C2 C3 -127.2(7) . .
Mg1 C1 C2 C26 45.6(10) . .
Mg1 C1 C6 C5 146.1(6) . .
Mg1 C1 C6 C7 -36.2(6) . .
O1 C1 C2 C3 -168.5(6) . .
O1 C1 C2 C26 4.3(10) . .
O1 C1 C6 C5 170.4(6) . .
O1 C1 C6 C7 -11.9(9) . .
O2 C10 C11 N2 21.2(6) . .
O2 C10 C11 C12 -97.8(7) . .
N1 C8 C9 Mg1 -14.6(5) . .
N1 C8 C9 O2 151.6(5) . .
N1 C8 C9 N2 -30.8(9) . .
N1 C18 C19 C20 -98.6(8) . .
N1 C18 C19 C24 86.0(9) . .
N2 C11 C12 C13 121.9(8) . .
N2 C11 C12 C17 -55.8(9) . .
C1 C2 C3 C4 -6.4(10) . .
C1 C2 C26 C27 -73.2(8) . .
C1 C2 C26 C33 165.1(6) . .
C1 C2 C26 C39 50.8(8) . .
C1 C6 C7 N1 71.8(8) . .
C2 C1 C6 C5 -12.3(9) . .
C2 C1 C6 C7 165.3(6) . .
C2 C3 C4 C5 -4.0(10) . .
C2 C3 C4 C25 175.7(6) . .
C2 C26 C27 C28 -69.3(8) . .
C2 C26 C27 C32 109.5(7) . .
C2 C26 C33 C34 -52.6(8) . .
C2 C26 C33 C38 136.3(6) . .
C2 C26 C39 C40 13.5(9) . .
C2 C26 C39 C44 -171.1(6) . .
C3 C2 C26 C27 99.3(7) . .
C3 C2 C26 C33 -22.4(9) . .
C3 C2 C26 C39 -136.6(6) . .
C3 C4 C5 C6 6.3(10) . .
C4 C5 C6 C1 1.9(10) . .
C4 C5 C6 C7 -175.8(6) . .
C5 C6 C7 N1 -110.5(7) . .
C6 C1 C2 C3 14.3(9) . .
C6 C1 C2 C26 -172.9(6) . .
C7 N1 C8 C9 -93.6(6) . .
C7 N1 C18 C19 -54.5(8) . .
C8 N1 C7 C6 61.9(7) . .
C8 N1 C18 C19 69.4(8) . .
C9 O2 C10 C11 -18.8(6) . .
C9 N2 C11 C10 -16.3(7) . .
C9 N2 C11 C12 104.8(7) . .
C10 O2 C9 Mg1 -27.8(13) . .
C10 O2 C9 N2 9.5(8) . .
C10 O2 C9 C8 -172.7(6) . .
C10 C11 C12 C13 -124.4(8) . .
C10 C11 C12 C17 57.9(10) . .
C11 N2 C9 Mg1 163.6(7) . .
C11 N2 C9 O2 4.9(8) . .
C11 N2 C9 C8 -172.7(6) . .
C11 C12 C13 C14 179.6(8) . .
C11 C12 C17 C16 -179.8(7) . .
C12 C13 C14 C15 1.0(14) . .
C13 C12 C17 C16 2.4(12) . .
C13 C14 C15 C16 1.0(14) . .
C14 C15 C16 C17 -1.3(14) . .
C15 C16 C17 C12 -0.4(13) . .
C17 C12 C13 C14 -2.7(13) . .
C18 N1 C7 C6 -171.8(6) . .
C18 N1 C8 C9 141.9(6) . .
C18 C19 C20 C21 -176.5(8) . .
C18 C19 C24 C23 175.8(7) . .
C19 C20 C21 C22 0.3(14) . .
C20 C19 C24 C23 0.2(12) . .
C20 C21 C22 C23 0.9(14) . .
C21 C22 C23 C24 -1.6(13) . .
C22 C23 C24 C19 1.1(13) . .
C24 C19 C20 C21 -0.9(12) . .
C25 C4 C5 C6 -173.4(6) . .
C26 C2 C3 C4 -179.0(6) . .
C26 C27 C28 C29 -177.3(6) . .
C26 C27 C32 C31 177.4(7) . .
C26 C33 C34 C35 -172.2(6) . .
C26 C33 C38 C37 171.4(6) . .
C26 C39 C40 C41 177.7(6) . .
C26 C39 C44 C43 -179.3(6) . .
C27 C26 C33 C34 -170.5(5) . .
C27 C26 C33 C38 18.4(9) . .
C27 C26 C39 C40 133.3(7) . .
C27 C26 C39 C44 -51.3(8) . .
C27 C28 C29 C30 0.0(11) . .
C28 C27 C32 C31 -3.7(10) . .
C28 C29 C30 C31 -4.1(11) . .
C29 C30 C31 C32 4.2(11) . .
C30 C31 C32 C27 -0.3(11) . .
C32 C27 C28 C29 3.8(10) . .
C33 C26 C27 C28 52.4(8) . .
C33 C26 C27 C32 -128.7(7) . .
C33 C26 C39 C40 -106.8(7) . .
C33 C26 C39 C44 68.6(8) . .
C33 C34 C35 C36 -0.1(10) . .
C34 C33 C38 C37 0.4(10) . .
C34 C35 C36 C37 1.2(11) . .
C35 C36 C37 C38 -1.5(11) . .
C36 C37 C38 C33 0.7(11) . .
C38 C33 C34 C35 -0.7(10) . .
C39 C26 C27 C28 166.3(6) . .
C39 C26 C27 C32 -14.8(9) . .
C39 C26 C33 C34 68.8(7) . .
C39 C26 C33 C38 -102.3(7) . .
C39 C40 C41 C42 0.0(11) . .
C40 C39 C44 C43 -3.6(10) . .
C40 C41 C42 C43 -1.0(12) . .
C41 C42 C43 C44 -0.3(12) . .
C42 C43 C44 C39 2.7(11) . .
C44 C39 C40 C41 2.3(10) . .
C45 Si1 N3 Si2 -101.6(5) . .
C45 Si1 N3 Mg1 65.6(4) . .
C46 Si1 N3 Si2 140.5(5) . .
C46 Si1 N3 Mg1 -52.3(5) . .
C47 Si1 N3 Si2 19.9(6) . .
C47 Si1 N3 Mg1 -173.0(4) . .
C48 Si2 N3 Si1 -63.2(6) . .
C48 Si2 N3 Mg1 130.1(4) . .
C49 Si2 N3 Si1 60.3(6) . .
C49 Si2 N3 Mg1 -106.4(5) . .
C50 Si2 N3 Si1 178.2(5) . .
C50 Si2 N3 Mg1 11.4(5) . .
C51 C52 C53 C54 -0.2(14) . .
C52 C51 C52 C53 0.1(7) 2_556 .
C52 C53 C54 C53 0.1(7) . 2_556
C52 C53 C54 C55 -179.9(7) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168303431
