#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:34:50 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303762 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719645.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_7719645
loop_
_publ_author_name
'Seifert, Fabian'
'Piesik, Dirk F.-J.'
'Portwich, Flavio L.'
'Kowalke, Janine'
'Seifert, Andreas'
'Matsidik, Rukiya'
'Görls, Helmar'
'Sommer, Michael'
'Harder, Sjoerd'
'Kretschmer, Robert'
_publ_section_title
;
 Mono- and dinuclear β-oxo-δ-diiminate (BODDI) based catalysts
 for the ring-opening polymerization of L-lactide.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15780
_journal_page_last               15794
_journal_paper_doi               10.1039/d5dt01934f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C43 H78 Mg2 N4 O Si4'
_chemical_formula_sum            'C43 H78 Mg2 N4 O Si4'
_chemical_formula_weight         828.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-09 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.270(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.3670(6)
_cell_length_b                   13.5044(2)
_cell_length_c                   20.2211(2)
_cell_measurement_reflns_used    59882
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.830
_cell_volume                     10319.6(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59882
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.830
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         11816
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0277P)²+25.9607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9687
_reflns_number_total             11816
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01934f2.cif
_cod_data_source_block           FO7229_(BODDI)(MgHMDS)2
_cod_depositor_comments
'Adding full bibliography for 7719641--7719649.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7719645
_shelx_shelxl_version_number     2018/3
_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_min   0.981
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.60298(2) 0.64257(4) 0.88673(3) 0.02659(13) Uani 1 1 d . . . . .
Si2 Si 0.68439(2) 0.63587(5) 0.91224(3) 0.02643(13) Uani 1 1 d . . . . .
Si3 Si 0.54762(2) 0.79250(5) 0.58733(4) 0.03689(16) Uani 1 1 d . . . . .
Si4 Si 0.58124(2) 0.94803(5) 0.69871(4) 0.03762(16) Uani 1 1 d . . . . .
Mg1 Mg 0.62848(2) 0.58451(5) 0.76906(3) 0.02082(14) Uani 1 1 d . . . . .
Mg2 Mg 0.62901(2) 0.79364(5) 0.66811(3) 0.02220(14) Uani 1 1 d . . . . .
O1 O 0.64151(3) 0.65687(9) 0.69615(6) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.61693(4) 0.45439(11) 0.71961(8) 0.0206(3) Uani 1 1 d . . . . .
N2 N 0.67452(4) 0.82996(11) 0.64768(8) 0.0202(3) Uani 1 1 d . . . . .
N3 N 0.64129(4) 0.62383(13) 0.86554(8) 0.0247(4) Uani 1 1 d . . . . .
N4 N 0.58126(5) 0.84631(13) 0.64899(10) 0.0314(4) Uani 1 1 d . . . . .
C1 C 0.59633(5) 0.37930(14) 0.74128(10) 0.0216(4) Uani 1 1 d . . . . .
C2 C 0.61194(6) 0.32580(16) 0.80189(12) 0.0323(5) Uani 1 1 d . . . . .
C3 C 0.59112(7) 0.25723(18) 0.82451(13) 0.0393(6) Uani 1 1 d . . . . .
H3 H 0.601274 0.220601 0.865391 0.047 Uiso 1 1 calc R U . . .
C4 C 0.55629(6) 0.24143(16) 0.78904(13) 0.0356(5) Uani 1 1 d . . . . .
H4 H 0.542624 0.193977 0.805061 0.043 Uiso 1 1 calc R U . . .
C5 C 0.54137(6) 0.29493(17) 0.73015(13) 0.0357(5) Uani 1 1 d . . . . .
H5 H 0.517306 0.283637 0.705706 0.043 Uiso 1 1 calc R U . . .
C6 C 0.56070(6) 0.36535(16) 0.70544(11) 0.0291(4) Uani 1 1 d . . . . .
C7 C 0.65080(7) 0.3381(2) 0.84076(15) 0.0554(6) Uani 1 1 d . . . . .
H7 H 0.658452 0.404363 0.828146 0.066 Uiso 1 1 calc R U . . .
C8 C 0.67311(9) 0.2612(3) 0.81840(18) 0.0776(9) Uani 1 1 d . . . . .
H8A H 0.671065 0.269706 0.769308 0.116 Uiso 1 1 calc R U . . .
H8B H 0.664868 0.194915 0.826214 0.116 Uiso 1 1 calc R U . . .
H8C H 0.697901 0.269053 0.845166 0.116 Uiso 1 1 calc R U . . .
C9 C 0.65783(9) 0.3364(2) 0.91839(16) 0.0615(8) Uani 1 1 d . . . . .
H9A H 0.643293 0.386859 0.932228 0.092 Uiso 1 1 calc R U . . .
H9B H 0.682904 0.350194 0.940277 0.092 Uiso 1 1 calc R U . . .
H9C H 0.651832 0.270946 0.932844 0.092 Uiso 1 1 calc R U . . .
C10 C 0.54259(7) 0.4231(2) 0.64086(14) 0.0533(7) Uani 1 1 d . . . . .
H10 H 0.558626 0.478140 0.635680 0.064 Uiso 1 1 calc R U . . .
C11 C 0.50764(9) 0.4681(2) 0.64478(17) 0.0676(9) Uani 1 1 d . . . . .
H11A H 0.498148 0.510964 0.604776 0.101 Uiso 1 1 calc R U . . .
H11B H 0.511634 0.507133 0.687110 0.101 Uiso 1 1 calc R U . . .
H11C H 0.490697 0.414964 0.644974 0.101 Uiso 1 1 calc R U . . .
C12 C 0.53524(10) 0.3577(4) 0.57647(16) 0.0943(15) Uani 1 1 d . . . . .
H12A H 0.526323 0.398723 0.535289 0.141 Uiso 1 1 calc R U . . .
H12B H 0.517521 0.307532 0.578279 0.141 Uiso 1 1 calc R U . . .
H12C H 0.557174 0.324899 0.574664 0.141 Uiso 1 1 calc R U . . .
C13 C 0.63363(5) 0.43436(14) 0.67221(10) 0.0207(4) Uani 1 1 d . . . . .
C14 C 0.65470(5) 0.50335(14) 0.64891(10) 0.0215(4) Uani 1 1 d . . . . .
H14 H 0.668333 0.474875 0.621765 0.026 Uiso 1 1 calc R U . . .
C15 C 0.65929(5) 0.60583(14) 0.65827(9) 0.0184(4) Uani 1 1 d . . . . .
C16 C 0.68261(5) 0.65568(14) 0.62754(10) 0.0211(4) Uani 1 1 d . . . . .
H16 H 0.694712 0.613343 0.604203 0.025 Uiso 1 1 calc R U . . .
C17 C 0.69110(5) 0.75613(14) 0.62528(9) 0.0208(4) Uani 1 1 d . . . . .
C18 C 0.72033(6) 0.77945(15) 0.59208(11) 0.0287(4) Uani 1 1 d . . . . .
H18A H 0.709913 0.793141 0.542970 0.043 Uiso 1 1 calc R U . . .
H18B H 0.736367 0.722647 0.597435 0.043 Uiso 1 1 calc R U . . .
H18C H 0.733567 0.837598 0.614419 0.043 Uiso 1 1 calc R U . . .
C19 C 0.63164(6) 0.33248(15) 0.64028(12) 0.0302(5) Uani 1 1 d . . . . .
H19A H 0.618690 0.336322 0.591303 0.045 Uiso 1 1 calc R U . . .
H19B H 0.619304 0.287321 0.663688 0.045 Uiso 1 1 calc R U . . .
H19C H 0.655622 0.307784 0.645157 0.045 Uiso 1 1 calc R U . . .
C20 C 0.68443(5) 0.93158(13) 0.64157(10) 0.0204(4) Uani 1 1 d . . . . .
C21 C 0.67146(5) 0.98178(14) 0.57835(10) 0.0242(4) Uani 1 1 d . . . . .
C22 C 0.67880(6) 1.08279(15) 0.57590(11) 0.0280(4) Uani 1 1 d . . . . .
H22 H 0.669928 1.117885 0.533868 0.034 Uiso 1 1 calc R U . . .
C23 C 0.69867(6) 1.13245(15) 0.63337(11) 0.0276(4) Uani 1 1 d . . . . .
H23 H 0.703428 1.201068 0.630684 0.033 Uiso 1 1 calc R U . . .
C24 C 0.71167(5) 1.08217(15) 0.69497(11) 0.0258(4) Uani 1 1 d . . . . .
H24 H 0.725490 1.116871 0.734185 0.031 Uiso 1 1 calc R U . . .
C25 C 0.70490(5) 0.98168(14) 0.70062(10) 0.0211(4) Uani 1 1 d . . . . .
C26 C 0.64938(6) 0.93080(16) 0.51353(10) 0.0328(5) Uani 1 1 d . . . . .
H26 H 0.650741 0.857800 0.522165 0.039 Uiso 1 1 calc R U . . .
C27 C 0.61065(7) 0.96140(19) 0.49731(13) 0.0456(6) Uani 1 1 d . . . . .
H27A H 0.608660 1.033141 0.489944 0.068 Uiso 1 1 calc R U . . .
H27B H 0.601431 0.943507 0.535976 0.068 Uiso 1 1 calc R U . . .
H27C H 0.596959 0.927229 0.455592 0.068 Uiso 1 1 calc R U . . .
C28 C 0.66399(9) 0.9514(2) 0.45203(12) 0.0507(7) Uani 1 1 d . . . . .
H28A H 0.650868 0.912029 0.412378 0.076 Uiso 1 1 calc R U . . .
H28B H 0.689099 0.933371 0.464140 0.076 Uiso 1 1 calc R U . . .
H28C H 0.661343 1.021922 0.440316 0.076 Uiso 1 1 calc R U . . .
C29 C 0.71990(5) 0.92748(15) 0.76842(10) 0.0267(4) Uani 1 1 d . . . . .
H29 H 0.702687 0.874301 0.771289 0.032 Uiso 1 1 calc R U . . .
C30 C 0.75503(7) 0.8771(2) 0.77084(13) 0.0433(6) Uani 1 1 d . . . . .
H30A H 0.751259 0.828378 0.733558 0.065 Uiso 1 1 calc R U . . .
H30B H 0.764242 0.843645 0.815277 0.065 Uiso 1 1 calc R U . . .
H30C H 0.772088 0.926973 0.765228 0.065 Uiso 1 1 calc R U . . .
C31 C 0.72454(7) 0.99440(18) 0.83155(11) 0.0365(5) Uani 1 1 d . . . . .
H31A H 0.743529 1.042194 0.833487 0.055 Uiso 1 1 calc R U . . .
H31B H 0.730660 0.953861 0.873426 0.055 Uiso 1 1 calc R U . . .
H31C H 0.702408 1.029935 0.828109 0.055 Uiso 1 1 calc R U . . .
C32 C 0.56731(6) 0.63736(19) 0.80164(12) 0.0361(5) Uani 1 1 d . . . . .
H32A H 0.572295 0.686782 0.770110 0.054 Uiso 1 1 calc R U . . .
H32B H 0.544274 0.651388 0.809254 0.054 Uiso 1 1 calc R U . . .
H32C H 0.566902 0.571216 0.781492 0.054 Uiso 1 1 calc R U . . .
C33 C 0.59204(6) 0.5450(2) 0.94292(12) 0.0393(6) Uani 1 1 d . . . . .
H33A H 0.570358 0.563481 0.954667 0.059 Uiso 1 1 calc R U . . .
H33B H 0.611554 0.538841 0.985212 0.059 Uiso 1 1 calc R U . . .
H33C H 0.588461 0.481623 0.918388 0.059 Uiso 1 1 calc R U . . .
C34 C 0.60031(7) 0.76513(19) 0.92775(13) 0.0423(6) Uani 1 1 d . . . . .
H34A H 0.604896 0.818078 0.898237 0.063 Uiso 1 1 calc R U . . .
H34B H 0.618005 0.767940 0.972782 0.063 Uiso 1 1 calc R U . . .
H34C H 0.576634 0.773684 0.933760 0.063 Uiso 1 1 calc R U . . .
C35 C 0.69219(7) 0.6003(2) 1.00472(12) 0.0478(7) Uani 1 1 d . . . . .
H35A H 0.678820 0.644733 1.026486 0.072 Uiso 1 1 calc R U . . .
H35B H 0.717484 0.605623 1.028601 0.072 Uiso 1 1 calc R U . . .
H35C H 0.684354 0.531950 1.007522 0.072 Uiso 1 1 calc R U . . .
C36 C 0.70092(7) 0.76541(19) 0.91224(13) 0.0435(6) Uani 1 1 d . . . . .
H36A H 0.699364 0.785524 0.864920 0.065 Uiso 1 1 calc R U . . .
H36B H 0.725616 0.768812 0.940326 0.065 Uiso 1 1 calc R U . . .
H36C H 0.686464 0.809897 0.931486 0.065 Uiso 1 1 calc R U . . .
C37 C 0.71283(7) 0.5571(2) 0.87349(18) 0.0621(9) Uani 1 1 d . . . . .
H37A H 0.707727 0.487127 0.879168 0.093 Uiso 1 1 calc R U . . .
H37B H 0.737799 0.570550 0.896637 0.093 Uiso 1 1 calc R U . . .
H37C H 0.707880 0.572442 0.824324 0.093 Uiso 1 1 calc R U . . .
C38 C 0.51240(7) 0.7394(2) 0.62287(17) 0.0597(8) Uani 1 1 d . . . . .
H38A H 0.494220 0.707567 0.585693 0.090 Uiso 1 1 calc R U . . .
H38B H 0.501628 0.792515 0.643149 0.090 Uiso 1 1 calc R U . . .
H38C H 0.522931 0.690238 0.658365 0.090 Uiso 1 1 calc R U . . .
C39 C 0.56714(8) 0.6902(2) 0.54702(16) 0.0593(8) Uani 1 1 d . . . . .
H39A H 0.548664 0.660796 0.509195 0.089 Uiso 1 1 calc R U . . .
H39B H 0.577015 0.639446 0.581692 0.089 Uiso 1 1 calc R U . . .
H39C H 0.585946 0.716997 0.529096 0.089 Uiso 1 1 calc R U . . .
C40 C 0.52374(8) 0.8796(2) 0.51823(19) 0.0728(11) Uani 1 1 d . . . . .
H40A H 0.539816 0.902014 0.492042 0.109 Uiso 1 1 calc R U . . .
H40B H 0.515420 0.936802 0.539109 0.109 Uiso 1 1 calc R U . . .
H40C H 0.503450 0.845624 0.487246 0.109 Uiso 1 1 calc R U . . .
C41 C 0.54595(9) 0.9478(2) 0.7439(2) 0.0732(11) Uani 1 1 d . . . . .
H41A H 0.522972 0.960409 0.710536 0.110 Uiso 1 1 calc R U . . .
H41B H 0.550878 0.999613 0.779218 0.110 Uiso 1 1 calc R U . . .
H41C H 0.545449 0.883162 0.765662 0.110 Uiso 1 1 calc R U . . .
C42 C 0.57968(10) 1.0680(2) 0.65204(18) 0.0640(9) Uani 1 1 d . . . . .
H42A H 0.557453 1.072367 0.615124 0.096 Uiso 1 1 calc R U . . .
H42B H 0.599679 1.071577 0.632197 0.096 Uiso 1 1 calc R U . . .
H42C H 0.581083 1.122993 0.684316 0.096 Uiso 1 1 calc R U . . .
C43 C 0.62506(7) 0.9456(3) 0.76623(15) 0.0562(8) Uani 1 1 d . . . . .
H43A H 0.644155 0.952603 0.744182 0.084 Uiso 1 1 calc R U . . .
H43B H 0.627710 0.882611 0.791193 0.084 Uiso 1 1 calc R U . . .
H43C H 0.626201 1.000402 0.798565 0.084 Uiso 1 1 calc R U . . .
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'
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 C33 114.90(10) . . ?
N3 Si1 C34 114.11(10) . . ?
C33 Si1 C34 107.68(12) . . ?
N3 Si1 C32 104.48(9) . . ?
C33 Si1 C32 106.75(11) . . ?
C34 Si1 C32 108.48(12) . . ?
C33 Si1 Mg1 119.63(8) . . ?
C34 Si1 Mg1 132.15(9) . . ?
C32 Si1 Mg1 65.70(7) . . ?
N3 Si2 C36 112.51(11) . . ?
N3 Si2 C37 109.53(12) . . ?
C36 Si2 C37 106.47(13) . . ?
N3 Si2 C35 112.88(10) . . ?
C36 Si2 C35 106.31(12) . . ?
C37 Si2 C35 108.87(16) . . ?
C36 Si2 Mg1 110.88(8) . . ?
C37 Si2 Mg1 80.65(11) . . ?
C35 Si2 Mg1 136.98(8) . . ?
N4 Si3 C40 113.82(12) . . ?
N4 Si3 C38 112.90(12) . . ?
C40 Si3 C38 104.88(15) . . ?
N4 Si3 C39 107.62(11) . . ?
C40 Si3 C39 108.69(17) . . ?
C38 Si3 C39 108.79(16) . . ?
C40 Si3 Mg2 127.49(11) . . ?
C38 Si3 Mg2 123.72(10) . . ?
C39 Si3 Mg2 75.45(9) . . ?
N4 Si4 C41 114.30(12) . . ?
N4 Si4 C42 114.02(12) . . ?
C41 Si4 C42 109.01(16) . . ?
N4 Si4 C43 105.27(12) . . ?
C41 Si4 C43 107.63(16) . . ?
C42 Si4 C43 106.03(16) . . ?
C41 Si4 Mg2 134.36(11) . . ?
C42 Si4 Mg2 115.76(11) . . ?
C43 Si4 Mg2 68.58(9) . . ?
N3 Mg1 O1 124.81(7) . . ?
N3 Mg1 N1 134.10(8) . . ?
O1 Mg1 N1 97.61(6) . . ?
N3 Mg1 C32 71.88(7) . . ?
O1 Mg1 C32 118.79(7) . . ?
N1 Mg1 C32 104.70(7) . . ?
N3 Mg1 C15 135.52(7) . . ?
O1 Mg1 C15 25.18(5) . . ?
N1 Mg1 C15 77.50(6) . . ?
C32 Mg1 C15 138.94(7) . . ?
N3 Mg1 C13 146.07(7) . . ?
O1 Mg1 C13 75.78(6) . . ?
N1 Mg1 C13 24.59(6) . . ?
C32 Mg1 C13 125.39(7) . . ?
C15 Mg1 C13 53.56(5) . . ?
N3 Mg1 Si1 33.56(5) . . ?
O1 Mg1 Si1 134.41(5) . . ?
N1 Mg1 Si1 123.75(5) . . ?
C32 Mg1 Si1 38.65(5) . . ?
C15 Mg1 Si1 158.27(5) . . ?
C13 Mg1 Si1 148.04(5) . . ?
N3 Mg1 Si2 27.18(5) . . ?
O1 Mg1 Si2 108.46(5) . . ?
N1 Mg1 Si2 130.18(5) . . ?
C32 Mg1 Si2 98.83(5) . . ?
C15 Mg1 Si2 110.82(4) . . ?
C13 Mg1 Si2 127.76(5) . . ?
Si1 Mg1 Si2 60.737(19) . . ?
N3 Mg1 Mg2 108.86(6) . . ?
O1 Mg1 Mg2 26.79(4) . . ?
N1 Mg1 Mg2 117.02(5) . . ?
C32 Mg1 Mg2 94.53(6) . . ?
C15 Mg1 Mg2 51.94(4) . . ?
C13 Mg1 Mg2 99.20(4) . . ?
Si1 Mg1 Mg2 108.51(2) . . ?
Si2 Mg1 Mg2 103.88(2) . . ?
N4 Mg2 O1 123.65(7) . . ?
N4 Mg2 N2 137.55(8) . . ?
O1 Mg2 N2 97.12(6) . . ?
N4 Mg2 C15 135.70(7) . . ?
O1 Mg2 C15 25.52(5) . . ?
N2 Mg2 C15 77.71(6) . . ?
N4 Mg2 C17 149.97(8) . . ?
O1 Mg2 C17 75.72(6) . . ?
N2 Mg2 C17 24.93(6) . . ?
C15 Mg2 C17 53.68(5) . . ?
N4 Mg2 Si4 32.45(6) . . ?
O1 Mg2 Si4 136.19(5) . . ?
N2 Mg2 Si4 121.45(5) . . ?
C15 Mg2 Si4 160.28(5) . . ?
C17 Mg2 Si4 145.92(5) . . ?
N4 Mg2 Si3 27.88(6) . . ?
O1 Mg2 Si3 106.35(5) . . ?
N2 Mg2 Si3 136.70(6) . . ?
C15 Mg2 Si3 110.16(4) . . ?
C17 Mg2 Si3 132.17(5) . . ?
Si4 Mg2 Si3 60.31(2) . . ?
N4 Mg2 Mg1 104.39(6) . . ?
O1 Mg2 Mg1 26.77(4) . . ?
N2 Mg2 Mg1 118.03(5) . . ?
C15 Mg2 Mg1 52.26(4) . . ?
C17 Mg2 Mg1 100.35(4) . . ?
Si4 Mg2 Mg1 109.67(3) . . ?
Si3 Mg2 Mg1 97.30(2) . . ?
C15 O1 Mg1 117.18(11) . . ?
C15 O1 Mg2 116.27(11) . . ?
Mg1 O1 Mg2 126.44(7) . . ?
C13 N1 C1 120.58(16) . . ?
C13 N1 Mg1 116.54(13) . . ?
C1 N1 Mg1 122.14(12) . . ?
C17 N2 C20 120.70(15) . . ?
C17 N2 Mg2 115.82(13) . . ?
C20 N2 Mg2 121.91(12) . . ?
Si1 N3 Si2 131.55(10) . . ?
Si1 N3 Mg1 107.12(9) . . ?
Si2 N3 Mg1 121.32(9) . . ?
Si4 N4 Si3 130.28(11) . . ?
Si4 N4 Mg2 109.76(10) . . ?
Si3 N4 Mg2 119.92(10) . . ?
C6 C1 C2 120.78(18) . . ?
C6 C1 N1 120.32(18) . . ?
C2 C1 N1 118.73(18) . . ?
C3 C2 C1 118.2(2) . . ?
C3 C2 C7 120.1(2) . . ?
C1 C2 C7 121.65(19) . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.3(2) . . ?
C5 C6 C10 119.1(2) . . ?
C1 C6 C10 122.56(19) . . ?
C8 C7 C9 110.3(2) . . ?
C8 C7 C2 110.9(3) . . ?
C9 C7 C2 113.5(2) . . ?
C8 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C2 C7 H7 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 111.9(2) . . ?
C6 C10 C12 111.5(3) . . ?
C11 C10 C12 108.4(2) . . ?
C6 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C12 C10 H10 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 124.03(17) . . ?
N1 C13 C19 120.97(17) . . ?
C14 C13 C19 114.99(16) . . ?
C14 C13 Mg1 85.52(11) . . ?
C19 C13 Mg1 158.49(13) . . ?
C15 C14 C13 132.18(17) . . ?
C15 C14 H14 113.9 . . ?
C13 C14 H14 113.9 . . ?
O1 C15 C14 120.59(16) . . ?
O1 C15 C16 120.37(16) . . ?
C14 C15 C16 119.04(17) . . ?
C14 C15 Mg2 148.50(13) . . ?
C16 C15 Mg2 86.70(11) . . ?
C14 C15 Mg1 86.51(11) . . ?
C16 C15 Mg1 150.01(13) . . ?
Mg2 C15 Mg1 75.80(5) . . ?
C17 C16 C15 131.70(17) . . ?
C17 C16 H16 114.2 . . ?
C15 C16 H16 114.2 . . ?
N2 C17 C16 124.52(17) . . ?
N2 C17 C18 119.80(17) . . ?
C16 C17 C18 115.63(17) . . ?
C16 C17 Mg2 85.96(11) . . ?
C18 C17 Mg2 156.27(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.81(17) . . ?
C21 C20 N2 119.82(17) . . ?
C25 C20 N2 119.20(16) . . ?
C22 C21 C20 118.37(19) . . ?
C22 C21 C26 119.04(18) . . ?
C20 C21 C26 122.58(17) . . ?
C23 C22 C21 121.23(19) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 119.93(19) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 121.33(19) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C20 118.31(18) . . ?
C24 C25 C29 120.52(18) . . ?
C20 C25 C29 121.16(17) . . ?
C21 C26 C27 111.02(19) . . ?
C21 C26 C28 111.3(2) . . ?
C27 C26 C28 110.9(2) . . ?
C21 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 C30 111.23(17) . . ?
C25 C29 C31 113.13(18) . . ?
C30 C29 C31 109.87(19) . . ?
C25 C29 H29 107.4 . . ?
C30 C29 H29 107.4 . . ?
C31 C29 H29 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 Mg1 75.66(8) . . ?
Si1 C32 H32A 109.5 . . ?
Mg1 C32 H32A 71.0 . . ?
Si1 C32 H32B 109.5 . . ?
Mg1 C32 H32B 173.9 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
Mg1 C32 H32C 65.1 . . ?
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 . . ?
Si3 C38 H38A 109.5 . . ?
Si3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si3 C39 H39A 109.5 . . ?
Si3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si4 C41 H41A 109.5 . . ?
Si4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si4 C42 H42A 109.5 . . ?
Si4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si4 C43 H43A 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
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 N3 1.6985(17) . ?
Si1 C33 1.867(2) . ?
Si1 C34 1.867(2) . ?
Si1 C32 1.893(2) . ?
Si2 N3 1.7025(18) . ?
Si2 C36 1.866(2) . ?
Si2 C37 1.868(3) . ?
Si2 C35 1.871(2) . ?
Si3 N4 1.706(2) . ?
Si3 C40 1.866(3) . ?
Si3 C38 1.874(3) . ?
Si3 C39 1.874(3) . ?
Si4 N4 1.7025(19) . ?
Si4 C41 1.864(3) . ?
Si4 C42 1.867(3) . ?
Si4 C43 1.876(3) . ?
Mg1 N3 1.9471(17) . ?
Mg1 O1 1.9531(14) . ?
Mg1 N1 2.0099(17) . ?
Mg2 N4 1.9447(18) . ?
Mg2 O1 1.9541(14) . ?
Mg2 N2 2.0087(17) . ?
O1 C15 1.361(2) . ?
N1 C13 1.333(2) . ?
N1 C1 1.441(2) . ?
N2 C17 1.338(2) . ?
N2 C20 1.442(2) . ?
C1 C6 1.399(3) . ?
C1 C2 1.407(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.521(3) . ?
C3 C4 1.375(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.516(3) . ?
C7 C8 1.509(5) . ?
C7 C9 1.516(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.526(4) . ?
C10 C12 1.532(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.413(3) . ?
C13 C19 1.512(3) . ?
C14 C15 1.402(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.415(3) . ?
C16 C17 1.401(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.519(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.410(3) . ?
C20 C25 1.412(3) . ?
C21 C22 1.398(3) . ?
C21 C26 1.520(3) . ?
C22 C23 1.379(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(3) . ?
C24 H24 0.9500 . ?
C25 C29 1.520(3) . ?
C26 C27 1.524(4) . ?
C26 C28 1.535(3) . ?
C26 H26 1.0000 . ?
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 C30 1.530(3) . ?
C29 C31 1.533(3) . ?
C29 H29 1.0000 . ?
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 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 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 . ?
