#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:03:33 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718012.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_7718012
loop_
_publ_author_name
'Haynes, Matthew D.'
'O'Reilly, Andrea'
'Poole, Alice J. M.'
'Roper, Aisling F.'
'Thum, Stefan'
'Morris, Louis J.'
'Coles, Martyn P.'
'Fulton, J. Robin'
'Harder, Sjoerd'
'Turner, Zoë R'
'O'Hare, Dermot'
_publ_section_title
;
 Heavier alkaline earth and heterobimetallic s-block "ate" complexes of a
 di(amido)siloxane ligand: solid-state structure and dynamic
 solution-phase behaviour.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4542
_journal_page_last               4555
_journal_paper_doi               10.1039/d5dt00044k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C34 H64 K Mg N3 O Si4, C7 H8'
_chemical_formula_sum            'C41 H72 K Mg N3 O Si4'
_chemical_formula_weight         798.78
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2024-06-11T19:46:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-12-18 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.3390(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.55505(12)
_cell_length_b                   18.14500(12)
_cell_length_c                   17.16341(13)
_cell_measurement_reflns_used    18769
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.301
_cell_measurement_theta_min      3.691
_cell_measurement_wavelength     1.54184
_cell_volume                     4768.81(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9778
_diffrn_measured_fraction_theta_max 0.9919
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0053631
_diffrn_orient_matrix_UB_12      0.0570572
_diffrn_orient_matrix_UB_13      -0.0682834
_diffrn_orient_matrix_UB_21      0.0379483
_diffrn_orient_matrix_UB_22      0.0592457
_diffrn_orient_matrix_UB_23      0.0685967
_diffrn_orient_matrix_UB_31      0.0929141
_diffrn_orient_matrix_UB_32      -0.0209775
_diffrn_orient_matrix_UB_33      0.0078456
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33934
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        73.1113
_diffrn_reflns_theta_max         72.4218
_diffrn_reflns_theta_min         3.6995
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
        Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0435P)²+2.1993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0915
_reflns_Friedel_coverage         0
_reflns_number_gt                8611
_reflns_number_total             9383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00044k2.cif
_cod_data_source_block           X24-AOR9-102
_cod_depositor_comments
'Adding full bibliography for 7718002--7718016.cif.'
_cod_original_cell_volume        4768.81(6)
_cod_database_code               7718012
_shelx_shelxl_version_number     2019/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
K K 0.07385(2) 0.22205(2) 0.22486(2) 0.03582(9) Uani 1 1 d . . . . .
Si1 Si 0.27697(2) 0.25850(2) 0.60313(2) 0.02497(9) Uani 1 1 d . . . . .
Si2 Si 0.11167(2) 0.30289(2) 0.44783(2) 0.02093(9) Uani 1 1 d . . . . .
Si3 Si 0.16728(3) 0.03162(2) 0.33633(3) 0.02699(9) Uani 1 1 d . . . . .
Si4 Si 0.29005(3) 0.11291(2) 0.27389(3) 0.02723(9) Uani 1 1 d . . . . .
Mg Mg 0.22459(3) 0.17842(3) 0.42153(3) 0.02151(10) Uani 1 1 d . . . . .
O O 0.12583(6) 0.24172(6) 0.38590(6) 0.0246(2) Uani 1 1 d . . . . .
N1 N 0.31049(7) 0.21795(6) 0.53037(7) 0.0217(2) Uani 1 1 d . . . . .
N2 N 0.16488(7) 0.27693(6) 0.55467(7) 0.0213(2) Uani 1 1 d . . . . .
N3 N 0.22393(8) 0.10832(7) 0.32977(8) 0.0261(2) Uani 1 1 d . . . . .
C1 C 0.40053(9) 0.21278(8) 0.54490(8) 0.0212(3) Uani 1 1 d . . . . .
C2 C 0.44983(9) 0.14904(8) 0.58327(8) 0.0227(3) Uani 1 1 d . . . . .
C3 C 0.53639(9) 0.14228(9) 0.59036(10) 0.0281(3) Uani 1 1 d . . . . .
H3 H 0.56836 0.099272 0.615623 0.034 Uiso 1 1 calc R U . . .
C4 C 0.57678(9) 0.19656(9) 0.56156(10) 0.0315(3) Uani 1 1 d . . . . .
H4 H 0.635409 0.190631 0.566082 0.038 Uiso 1 1 calc R U . . .
C5 C 0.53034(10) 0.25976(9) 0.52598(10) 0.0298(3) Uani 1 1 d . . . . .
H5 H 0.558145 0.297568 0.506997 0.036 Uiso 1 1 calc R U . . .
C6 C 0.44367(9) 0.26913(8) 0.51740(9) 0.0248(3) Uani 1 1 d . . . . .
C7 C 0.40870(9) 0.08534(8) 0.61210(10) 0.0275(3) Uani 1 1 d . . . . .
H7 H 0.35084 0.102251 0.611153 0.033 Uiso 1 1 calc R U . . .
C8 C 0.39243(12) 0.02037(9) 0.55105(12) 0.0393(4) Uani 1 1 d . . . . .
H8A H 0.355396 0.036469 0.494128 0.059 Uiso 1 1 calc R U . . .
H8B H 0.363167 -0.019398 0.568792 0.059 Uiso 1 1 calc R U . . .
H8C H 0.448332 0.002476 0.551169 0.059 Uiso 1 1 calc R U . . .
C9 C 0.46398(12) 0.06105(10) 0.70201(11) 0.0398(4) Uani 1 1 d . . . . .
H9A H 0.51927 0.040347 0.703633 0.06 Uiso 1 1 calc R U . . .
H9B H 0.432223 0.023589 0.720186 0.06 Uiso 1 1 calc R U . . .
H9C H 0.475863 0.103656 0.739821 0.06 Uiso 1 1 calc R U . . .
C10 C 0.39393(11) 0.33729(9) 0.47257(10) 0.0328(3) Uani 1 1 d . . . . .
H10 H 0.342687 0.343269 0.489341 0.039 Uiso 1 1 calc R U . . .
C11 C 0.35837(16) 0.32617(11) 0.37752(12) 0.0533(5) Uani 1 1 d . . . . .
H11A H 0.407059 0.322716 0.3585 0.08 Uiso 1 1 calc R U . . .
H11B H 0.321115 0.368026 0.349797 0.08 Uiso 1 1 calc R U . . .
H11C H 0.324036 0.280626 0.363096 0.08 Uiso 1 1 calc R U . . .
C12 C 0.44723(14) 0.40869(10) 0.49624(14) 0.0498(5) Uani 1 1 d . . . . .
H12A H 0.471322 0.41446 0.557622 0.075 Uiso 1 1 calc R U . . .
H12B H 0.409382 0.450728 0.470338 0.075 Uiso 1 1 calc R U . . .
H12C H 0.495056 0.406524 0.475906 0.075 Uiso 1 1 calc R U . . .
C13 C 0.29457(12) 0.20186(13) 0.69934(10) 0.0457(5) Uani 1 1 d . . . . .
H13A H 0.266753 0.153617 0.682587 0.069 Uiso 1 1 calc R U . . .
H13B H 0.268836 0.227115 0.734858 0.069 Uiso 1 1 calc R U . . .
H13C H 0.357341 0.195191 0.730974 0.069 Uiso 1 1 calc R U . . .
C14 C 0.34603(11) 0.34350(11) 0.64692(13) 0.0454(5) Uani 1 1 d . . . . .
H14A H 0.406042 0.334278 0.651655 0.068 Uiso 1 1 calc R U . . .
H14B H 0.345909 0.354859 0.7027 0.068 Uiso 1 1 calc R U . . .
H14C H 0.321812 0.385295 0.609035 0.068 Uiso 1 1 calc R U . . .
C15 C 0.11313(9) 0.27846(8) 0.60668(9) 0.0241(3) Uani 1 1 d . . . . .
C16 C 0.06716(10) 0.21503(9) 0.61409(10) 0.0295(3) Uani 1 1 d . . . . .
C17 C 0.01306(12) 0.21906(11) 0.65983(11) 0.0395(4) Uani 1 1 d . . . . .
H17 H -0.01837 0.176524 0.664275 0.047 Uiso 1 1 calc R U . . .
C18 C 0.00444(12) 0.28336(12) 0.69853(12) 0.0438(4) Uani 1 1 d . . . . .
H18 H -0.033148 0.285295 0.728742 0.053 Uiso 1 1 calc R U . . .
C19 C 0.05061(11) 0.34467(10) 0.69309(11) 0.0378(4) Uani 1 1 d . . . . .
H19 H 0.045225 0.388699 0.720676 0.045 Uiso 1 1 calc R U . . .
C20 C 0.10545(10) 0.34397(9) 0.64790(9) 0.0290(3) Uani 1 1 d . . . . .
C21 C 0.07263(11) 0.14163(9) 0.57408(11) 0.0334(3) Uani 1 1 d . . . . .
H21 H 0.118328 0.145842 0.549451 0.04 Uiso 1 1 calc R U . . .
C22 C 0.09900(14) 0.07869(11) 0.63871(14) 0.0498(5) Uani 1 1 d . . . . .
H22A H 0.149862 0.093727 0.68816 0.075 Uiso 1 1 calc R U . . .
H22B H 0.113713 0.034882 0.613396 0.075 Uiso 1 1 calc R U . . .
H22C H 0.05027 0.067284 0.655839 0.075 Uiso 1 1 calc R U . . .
C23 C -0.01394(12) 0.12219(10) 0.50286(13) 0.0433(4) Uani 1 1 d . . . . .
H23A H -0.061235 0.124282 0.523928 0.065 Uiso 1 1 calc R U . . .
H23B H -0.010378 0.072345 0.482404 0.065 Uiso 1 1 calc R U . . .
H23C H -0.025666 0.157481 0.456625 0.065 Uiso 1 1 calc R U . . .
C24 C 0.15313(11) 0.41441(9) 0.64510(10) 0.0339(3) Uani 1 1 d . . . . .
H24 H 0.189399 0.404658 0.611044 0.041 Uiso 1 1 calc R U . . .
C25 C 0.21479(13) 0.43886(12) 0.73329(12) 0.0487(5) Uani 1 1 d . . . . .
H25A H 0.180549 0.450981 0.767248 0.073 Uiso 1 1 calc R U . . .
H25B H 0.247655 0.482399 0.728555 0.073 Uiso 1 1 calc R U . . .
H25C H 0.255517 0.398823 0.760383 0.073 Uiso 1 1 calc R U . . .
C26 C 0.08926(14) 0.47662(11) 0.60198(13) 0.0483(5) Uani 1 1 d . . . . .
H26A H 0.053759 0.46233 0.543923 0.072 Uiso 1 1 calc R U . . .
H26B H 0.122038 0.521513 0.601642 0.072 Uiso 1 1 calc R U . . .
H26C H 0.051103 0.485835 0.632787 0.072 Uiso 1 1 calc R U . . .
C27 C -0.00685(10) 0.31724(9) 0.42553(10) 0.0296(3) Uani 1 1 d . . . . .
H27A H -0.035489 0.338464 0.369164 0.044 Uiso 1 1 calc R U . . .
H27B H -0.013164 0.350935 0.467479 0.044 Uiso 1 1 calc R U . . .
H27C H -0.034029 0.269838 0.428253 0.044 Uiso 1 1 calc R U . . .
C28 C 0.15420(11) 0.39371(9) 0.42775(10) 0.0323(3) Uani 1 1 d . . . . .
H28A H 0.21806 0.391763 0.447932 0.048 Uiso 1 1 calc R U . . .
H28B H 0.136805 0.432747 0.457657 0.048 Uiso 1 1 calc R U . . .
H28C H 0.129982 0.404107 0.367178 0.048 Uiso 1 1 calc R U . . .
C29 C 0.13866(13) 0.04507(11) 0.43129(13) 0.0437(4) Uani 1 1 d . . . . .
H29A H 0.192351 0.049652 0.481668 0.065 Uiso 1 1 calc R U . . .
H29B H 0.105002 0.002613 0.437485 0.065 Uiso 1 1 calc R U . . .
H29C H 0.103692 0.089976 0.424264 0.065 Uiso 1 1 calc R U . . .
C30 C 0.06219(12) 0.01926(11) 0.24329(13) 0.0469(4) Uani 1 1 d . . . . .
H30A H 0.02214 0.059521 0.241724 0.07 Uiso 1 1 calc R U . . .
H30B H 0.03565 -0.027926 0.248105 0.07 Uiso 1 1 calc R U . . .
H30C H 0.073839 0.01972 0.191425 0.07 Uiso 1 1 calc R U . . .
C31 C 0.22426(12) -0.05992(9) 0.35117(12) 0.0408(4) Uani 1 1 d . . . . .
H31A H 0.22628 -0.076176 0.29749 0.061 Uiso 1 1 calc R U . . .
H31B H 0.192342 -0.096282 0.370636 0.061 Uiso 1 1 calc R U . . .
H31C H 0.283886 -0.055041 0.39313 0.061 Uiso 1 1 calc R U . . .
C32 C 0.28166(15) 0.03105(12) 0.20435(14) 0.0502(5) Uani 1 1 d . . . . .
H32A H 0.30294 -0.012954 0.239263 0.075 Uiso 1 1 calc R U . . .
H32B H 0.317098 0.039622 0.170664 0.075 Uiso 1 1 calc R U . . .
H32C H 0.220559 0.023761 0.166806 0.075 Uiso 1 1 calc R U . . .
C33 C 0.40776(10) 0.12006(10) 0.34558(11) 0.0367(4) Uani 1 1 d . . . . .
H33A H 0.41763 0.166763 0.376489 0.055 Uiso 1 1 calc R U . . .
H33B H 0.444338 0.118211 0.312176 0.055 Uiso 1 1 calc R U . . .
H33C H 0.422932 0.078941 0.385602 0.055 Uiso 1 1 calc R U . . .
C34 C 0.26034(11) 0.19373(11) 0.19990(11) 0.0373(4) Uani 1 1 d . . . . .
H34A H 0.203555 0.184764 0.15451 0.056 Uiso 1 1 calc R U . . .
H34B H 0.304902 0.200253 0.175847 0.056 Uiso 1 1 calc R U . . .
H34C H 0.257052 0.238335 0.230765 0.056 Uiso 1 1 calc R U . . .
C35 C -0.27420(19) 0.27858(17) 0.43462(16) 0.0681(7) Uani 1 1 d . . . . .
C36 C -0.34606(18) 0.31870(19) 0.38863(17) 0.0766(8) Uani 1 1 d . . . . .
H36 H -0.396042 0.296017 0.34794 0.092 Uiso 1 1 calc R U . . .
C37 C -0.3432(2) 0.4002(2) 0.4047(2) 0.0910(10) Uani 1 1 d . . . . .
H37 H -0.391413 0.431193 0.375158 0.109 Uiso 1 1 calc R U . . .
C38 C -0.2698(2) 0.42708(17) 0.4626(2) 0.0796(8) Uani 1 1 d . . . . .
H38 H -0.265875 0.478206 0.475472 0.095 Uiso 1 1 calc R U . . .
C39 C -0.2003(2) 0.3823(2) 0.5036(2) 0.0839(9) Uani 1 1 d . . . . .
H39 H -0.148586 0.403662 0.543182 0.101 Uiso 1 1 calc R U . . .
C40 C -0.20182(18) 0.3096(2) 0.49043(16) 0.0793(9) Uani 1 1 d . . . . .
H40 H -0.152148 0.280251 0.520295 0.095 Uiso 1 1 calc R U . . .
C41 C -0.2748(4) 0.1969(2) 0.4213(3) 0.149(2) Uani 1 1 d . . . . .
H41A H -0.263885 0.186619 0.370054 0.223 Uiso 1 1 calc R U . . .
H41B H -0.331789 0.176861 0.415283 0.223 Uiso 1 1 calc R U . . .
H41C H -0.229038 0.173926 0.469704 0.223 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 3 -8 0.1761
1 -12 0 0.0961
0 12 0 0.0857
8 8 -3 0.1403
8 -8 -2 0.1598
7 -7 -8 0.0712
-7 -3 -4 0.1859
-9 5 6 0.095
-6 7 8 0.074
4 5 6 0.1864
7 3 4 0.2034
-9 -3 9 0.0725
-4 -6 9 0.1406
-4 7 -5 0.1714
9 3 -9 0.0753
-6 -9 6 0.0781
-9 -5 6 0.1102
-9 6 1 0.1334
5 -10 -6 0.0733
8 -4 -9 0.0594
1 -4 -10 0.1503
-6 -1 -6 0.1771
4 10 -6 0.101
7 8 -7 0.0791
-6 9 6 0.0619
0 0 10 0.1732
6 -2 6 0.2047
-9 2 9 0.0665
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
O K C4 139.98(4) . 4_565 ?
O K N3 67.46(3) . . ?
C4 K N3 121.68(4) 4_565 . ?
O K C5 164.92(4) . 4_565 ?
C4 K C5 24.97(4) 4_565 4_565 ?
N3 K C5 118.28(4) . 4_565 ?
O K C3 123.17(4) . 4_565 ?
C4 K C3 24.70(4) 4_565 4_565 ?
N3 K C3 141.27(4) . 4_565 ?
C5 K C3 43.09(4) 4_565 4_565 ?
O K C6 159.20(4) . 4_565 ?
C4 K C6 43.17(4) 4_565 4_565 ?
N3 K C6 131.86(3) . 4_565 ?
C5 K C6 24.18(4) 4_565 4_565 ?
C3 K C6 49.39(4) 4_565 4_565 ?
O K C2 121.89(3) . 4_565 ?
C4 K C2 42.82(4) 4_565 4_565 ?
N3 K C2 164.39(3) . 4_565 ?
C5 K C2 49.37(4) 4_565 4_565 ?
C3 K C2 23.88(3) 4_565 4_565 ?
C6 K C2 41.85(3) 4_565 4_565 ?
O K Mg 33.02(2) . . ?
C4 K Mg 136.21(3) 4_565 . ?
N3 K Mg 35.18(2) . . ?
C5 K Mg 148.01(3) 4_565 . ?
C3 K Mg 137.56(3) 4_565 . ?
C6 K Mg 167.04(3) 4_565 . ?
C2 K Mg 150.01(3) 4_565 . ?
O K C1 135.95(3) . 4_565 ?
C4 K C1 49.69(3) 4_565 4_565 ?
N3 K C1 155.08(3) . 4_565 ?
C5 K C1 42.18(3) 4_565 4_565 ?
C3 K C1 41.94(3) 4_565 4_565 ?
C6 K C1 23.69(3) 4_565 4_565 ?
C2 K C1 23.57(3) 4_565 4_565 ?
Mg K C1 168.96(3) . 4_565 ?
O K Si4 86.22(2) . . ?
C4 K Si4 96.08(3) 4_565 . ?
N3 K Si4 25.61(2) . . ?
C5 K Si4 95.62(3) 4_565 . ?
C3 K Si4 116.60(3) 4_565 . ?
C6 K Si4 114.57(3) 4_565 . ?
C2 K Si4 138.82(3) 4_565 . ?
Mg K Si4 53.597(11) . . ?
C1 K Si4 137.32(2) 4_565 . ?
O K Si2 16.47(2) . . ?
C4 K Si2 129.45(3) 4_565 . ?
N3 K Si2 83.71(2) . . ?
C5 K Si2 152.02(3) 4_565 . ?
C3 K Si2 108.95(3) 4_565 . ?
C6 K Si2 143.98(3) 4_565 . ?
C2 K Si2 105.46(3) 4_565 . ?
Mg K Si2 48.806(10) . . ?
C1 K Si2 120.30(3) 4_565 . ?
Si4 K Si2 100.763(11) . . ?
N1 Si1 N2 108.29(6) . . ?
N1 Si1 C13 114.98(7) . . ?
N2 Si1 C13 107.77(7) . . ?
N1 Si1 C14 108.94(7) . . ?
N2 Si1 C14 113.75(7) . . ?
C13 Si1 C14 103.22(10) . . ?
N1 Si1 Mg 31.76(4) . . ?
N2 Si1 Mg 77.37(4) . . ?
C13 Si1 Mg 119.80(7) . . ?
C14 Si1 Mg 130.21(7) . . ?
O Si2 N2 111.07(5) . . ?
O Si2 C27 111.39(6) . . ?
N2 Si2 C27 108.64(6) . . ?
O Si2 C28 108.94(7) . . ?
N2 Si2 C28 110.53(7) . . ?
C27 Si2 C28 106.16(7) . . ?
O Si2 Mg 31.70(4) . . ?
N2 Si2 Mg 82.27(4) . . ?
C27 Si2 Mg 136.24(5) . . ?
C28 Si2 Mg 109.09(5) . . ?
O Si2 K 27.03(4) . . ?
N2 Si2 K 138.05(4) . . ?
C27 Si2 K 94.96(5) . . ?
C28 Si2 K 94.66(5) . . ?
Mg Si2 K 57.446(11) . . ?
N3 Si3 C30 113.39(8) . . ?
N3 Si3 C29 106.11(7) . . ?
C30 Si3 C29 107.23(10) . . ?
N3 Si3 C31 118.03(8) . . ?
C30 Si3 C31 105.38(9) . . ?
C29 Si3 C31 106.05(9) . . ?
N3 Si3 Mg 39.74(4) . . ?
C30 Si3 Mg 122.56(7) . . ?
C29 Si3 Mg 66.47(6) . . ?
C31 Si3 Mg 131.78(6) . . ?
N3 Si4 C33 111.29(7) . . ?
N3 Si4 C32 114.18(8) . . ?
C33 Si4 C32 106.24(9) . . ?
N3 Si4 C34 110.99(7) . . ?
C33 Si4 C34 109.26(8) . . ?
C32 Si4 C34 104.52(9) . . ?
N3 Si4 K 54.12(4) . . ?
C33 Si4 K 138.48(6) . . ?
C32 Si4 K 115.17(7) . . ?
C34 Si4 K 58.25(5) . . ?
O Mg N1 107.65(5) . . ?
O Mg N3 112.37(5) . . ?
N1 Mg N3 138.09(5) . . ?
O Mg Si3 107.73(4) . . ?
N1 Mg Si3 138.64(4) . . ?
N3 Mg Si3 32.65(4) . . ?
O Mg Si2 26.53(3) . . ?
N1 Mg Si2 81.70(4) . . ?
N3 Mg Si2 138.91(4) . . ?
Si3 Mg Si2 128.618(18) . . ?
O Mg Si1 85.50(3) . . ?
N1 Mg Si1 26.78(3) . . ?
N3 Mg Si1 161.96(4) . . ?
Si3 Mg Si1 141.453(19) . . ?
Si2 Mg Si1 59.000(12) . . ?
O Mg K 47.96(3) . . ?
N1 Mg K 145.69(4) . . ?
N3 Mg K 66.01(4) . . ?
Si3 Mg K 75.532(14) . . ?
Si2 Mg K 73.749(13) . . ?
Si1 Mg K 131.965(17) . . ?
Si2 O Mg 121.76(6) . . ?
Si2 O K 136.50(5) . . ?
Mg O K 99.01(4) . . ?
C1 N1 Si1 120.69(9) . . ?
C1 N1 Mg 117.83(9) . . ?
Si1 N1 Mg 121.47(6) . . ?
C15 N2 Si1 118.48(9) . . ?
C15 N2 Si2 116.99(9) . . ?
Si1 N2 Si2 124.23(7) . . ?
Si3 N3 Si4 124.20(7) . . ?
Si3 N3 Mg 107.60(6) . . ?
Si4 N3 Mg 126.26(7) . . ?
Si3 N3 K 103.54(5) . . ?
Si4 N3 K 100.28(6) . . ?
Mg N3 K 78.81(4) . . ?
N1 C1 C2 120.96(12) . . ?
N1 C1 C6 121.30(12) . . ?
C2 C1 C6 117.65(12) . . ?
N1 C1 K 125.66(8) . 4_666 ?
C2 C1 K 74.62(8) . 4_666 ?
C6 C1 K 72.93(8) . 4_666 ?
C3 C2 C1 120.02(13) . . ?
C3 C2 C7 118.53(13) . . ?
C1 C2 C7 121.34(12) . . ?
C3 C2 K 71.38(8) . 4_666 ?
C1 C2 K 81.81(8) . 4_666 ?
C7 C2 K 120.65(9) . 4_666 ?
C4 C3 C2 121.71(14) . . ?
C4 C3 K 74.24(9) . 4_666 ?
C2 C3 K 84.74(9) . 4_666 ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
K C3 H3 111.9 4_666 . ?
C3 C4 C5 118.95(13) . . ?
C3 C4 K 81.06(9) . 4_666 ?
C5 C4 K 79.21(9) . 4_666 ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
K C4 H4 109.7 4_666 . ?
C4 C5 C6 121.52(14) . . ?
C4 C5 K 75.83(9) . 4_666 ?
C6 C5 K 84.63(9) . 4_666 ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
K C5 H5 110.3 4_666 . ?
C5 C6 C1 120.11(13) . . ?
C5 C6 C10 119.28(14) . . ?
C1 C6 C10 120.46(13) . . ?
C5 C6 K 71.20(8) . 4_666 ?
C1 C6 K 83.38(8) . 4_666 ?
C10 C6 K 119.85(9) . 4_666 ?
C2 C7 C9 112.21(13) . . ?
C2 C7 C8 110.32(13) . . ?
C9 C7 C8 110.53(14) . . ?
C2 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
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 110.39(14) . . ?
C6 C10 C12 113.98(14) . . ?
C11 C10 C12 110.19(16) . . ?
C6 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
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 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 119.09(13) . . ?
C16 C15 N2 120.22(13) . . ?
C20 C15 N2 120.65(13) . . ?
C17 C16 C15 119.32(15) . . ?
C17 C16 C21 117.45(15) . . ?
C15 C16 C21 123.23(13) . . ?
C18 C17 C16 121.39(17) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C17 119.43(16) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 121.68(16) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C15 119.05(15) . . ?
C19 C20 C24 117.77(14) . . ?
C15 C20 C24 123.18(14) . . ?
C16 C21 C23 111.42(14) . . ?
C16 C21 C22 112.06(15) . . ?
C23 C21 C22 109.18(15) . . ?
C16 C21 H21 108 . . ?
C23 C21 H21 108 . . ?
C22 C21 H21 108 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 111.43(15) . . ?
C20 C24 C25 111.86(15) . . ?
C26 C24 C25 109.98(15) . . ?
C20 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
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 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 122.4(3) . . ?
C40 C35 C41 118.5(4) . . ?
C36 C35 C41 119.1(4) . . ?
C35 C36 C37 117.4(3) . . ?
C35 C36 H36 121.3 . . ?
C37 C36 H36 121.3 . . ?
C38 C37 C36 116.9(3) . . ?
C38 C37 H37 121.6 . . ?
C36 C37 H37 121.6 . . ?
C37 C38 C39 121.1(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 122.8(3) . . ?
C40 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C39 C40 C35 119.3(3) . . ?
C39 C40 H40 120.3 . . ?
C35 C40 H40 120.3 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
K O 2.5882(10) . ?
K C4 3.1849(16) 4_565 ?
K N3 3.2052(13) . ?
K C5 3.2266(15) 4_565 ?
K C3 3.2690(16) 4_565 ?
K C6 3.3936(14) 4_565 ?
K C2 3.4351(14) 4_565 ?
K Mg 3.4417(5) . ?
K C1 3.5262(13) 4_565 ?
K Si4 3.8925(5) . ?
K Si2 3.9201(5) . ?
Si1 N1 1.7134(12) . ?
Si1 N2 1.7532(12) . ?
Si1 C13 1.8714(18) . ?
Si1 C14 1.8968(18) . ?
Si1 Mg 3.2440(6) . ?
Si2 O 1.6144(10) . ?
Si2 N2 1.7698(12) . ?
Si2 C27 1.8690(15) . ?
Si2 C28 1.8748(16) . ?
Si2 Mg 3.0725(6) . ?
Si3 N3 1.7057(13) . ?
Si3 C30 1.8748(18) . ?
Si3 C29 1.8782(18) . ?
Si3 C31 1.8791(18) . ?
Si3 Mg 3.0133(6) . ?
Si4 N3 1.7098(12) . ?
Si4 C33 1.8723(17) . ?
Si4 C32 1.8773(19) . ?
Si4 C34 1.8789(18) . ?
Mg O 1.8990(11) . ?
Mg N1 2.0017(12) . ?
Mg N3 2.0212(13) . ?
N1 C1 1.4178(17) . ?
N2 C15 1.4535(18) . ?
C1 C2 1.4244(19) . ?
C1 C6 1.427(2) . ?
C2 C3 1.3968(19) . ?
C2 C7 1.517(2) . ?
C3 C4 1.383(2) . ?
C3 H3 0.95 . ?
C4 C5 1.387(2) . ?
C4 H4 0.95 . ?
C5 C6 1.396(2) . ?
C5 H5 0.95 . ?
C6 C10 1.522(2) . ?
C7 C9 1.530(2) . ?
C7 C8 1.531(2) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.523(2) . ?
C10 C12 1.533(2) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.412(2) . ?
C15 C20 1.413(2) . ?
C16 C17 1.399(2) . ?
C16 C21 1.517(2) . ?
C17 C18 1.377(3) . ?
C17 H17 0.95 . ?
C18 C19 1.373(3) . ?
C18 H18 0.95 . ?
C19 C20 1.400(2) . ?
C19 H19 0.95 . ?
C20 C24 1.513(2) . ?
C21 C23 1.530(3) . ?
C21 C22 1.535(2) . ?
C21 H21 1 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 C26 1.531(2) . ?
C24 C25 1.535(2) . ?
C24 H24 1 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 C40 1.341(4) . ?
C35 C36 1.362(4) . ?
C35 C41 1.499(5) . ?
C36 C37 1.502(5) . ?
C36 H36 0.95 . ?
C37 C38 1.336(4) . ?
C37 H37 0.95 . ?
C38 C39 1.366(4) . ?
C38 H38 0.95 . ?
C39 C40 1.336(5) . ?
C39 H39 0.95 . ?
C40 H40 0.95 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
