#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:03:33 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718016.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_7718016
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         'C66 H114 Mg2 N4 O3 Si4'
_chemical_formula_sum            'C66 H114 Mg2 N4 O3 Si4'
_chemical_formula_weight         1172.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-18 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.0220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.29920(10)
_cell_length_b                   35.7370(3)
_cell_length_c                   15.6209(2)
_cell_measurement_reflns_used    25948
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.337
_cell_measurement_theta_min      4.649
_cell_volume                     7233.28(13)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9772
_diffrn_measured_fraction_theta_max 0.9925
_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      -0.0815863
_diffrn_orient_matrix_UB_12      -0.0307686
_diffrn_orient_matrix_UB_13      -0.0017674
_diffrn_orient_matrix_UB_21      0.0060434
_diffrn_orient_matrix_UB_22      -0.0103538
_diffrn_orient_matrix_UB_23      -0.0944888
_diffrn_orient_matrix_UB_31      0.0862052
_diffrn_orient_matrix_UB_32      -0.0283708
_diffrn_orient_matrix_UB_33      0.0363039
_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  0.0236
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52183
_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         72.368
_diffrn_reflns_theta_min         3.6285
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.577
_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    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.157
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         14216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0737P)²+8.0561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1499
_reflns_Friedel_coverage         0
_reflns_number_gt                13055
_reflns_number_total             14216
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00044k2.cif
_cod_data_source_block           X24-SAB008
_cod_depositor_comments
'Adding full bibliography for 7718002--7718016.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7718016
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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
Si1 Si 0.20878(4) 0.29007(2) 0.80194(4) 0.02388(13) Uani 1 1 d . . . . .
Si2 Si 0.35418(4) 0.29867(2) 0.66990(3) 0.01963(12) Uani 1 1 d . . . . .
Si3 Si 0.40713(4) 0.44531(2) 0.57538(4) 0.02345(13) Uani 1 1 d . . . . .
Si4 Si 0.33414(5) 0.42692(2) 0.74828(4) 0.02516(13) Uani 1 1 d . . . . .
Mg1 Mg 0.34452(5) 0.34807(2) 0.86241(4) 0.02049(14) Uani 1 1 d . . . . .
Mg2 Mg 0.37169(5) 0.37121(2) 0.57885(4) 0.02229(15) Uani 1 1 d . . . . .
O1 O 0.30666(11) 0.30793(4) 0.75956(9) 0.0218(3) Uani 1 1 d . . . . .
O2 O 0.37603(11) 0.41778(4) 0.65515(9) 0.0237(3) Uani 1 1 d . . . . .
O3 O 0.47061(12) 0.32511(4) 0.94612(10) 0.0316(3) Uani 1 1 d . . . . .
N1 N 0.21649(13) 0.32165(5) 0.88292(11) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.29931(13) 0.32318(5) 0.57885(11) 0.0208(3) Uani 1 1 d . . . . .
N3 N 0.42727(13) 0.40896(5) 0.51203(11) 0.0226(3) Uani 1 1 d . . . . .
N4 N 0.39162(14) 0.39926(5) 0.83317(11) 0.0231(3) Uani 1 1 d . . . . .
C1 C 0.15231(16) 0.32474(6) 0.94415(14) 0.0245(4) Uani 1 1 d . . . . .
C2 C 0.17980(18) 0.30766(6) 1.02834(14) 0.0283(4) Uani 1 1 d . . . . .
C3 C 0.1193(2) 0.31373(7) 1.08960(16) 0.0373(5) Uani 1 1 d . . . . .
H3 H 0.138873 0.302358 1.145861 0.045 Uiso 1 1 calc R U . . .
C4 C 0.0320(2) 0.33576(8) 1.07059(17) 0.0422(6) Uani 1 1 d . . . . .
H4 H -0.007772 0.339773 1.113200 0.051 Uiso 1 1 calc R U . . .
C5 C 0.0036(2) 0.35188(7) 0.98832(18) 0.0381(5) Uani 1 1 d . . . . .
H5 H -0.057106 0.366735 0.974425 0.046 Uiso 1 1 calc R U . . .
C6 C 0.06164(18) 0.34697(6) 0.92499(15) 0.0299(5) Uani 1 1 d . . . . .
C7 C 0.27393(19) 0.28319(7) 1.05659(14) 0.0327(5) Uani 1 1 d . . . . .
H7 H 0.313140 0.283639 1.008981 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3457(2) 0.29731(8) 1.14152(16) 0.0416(6) Uani 1 1 d . . . . .
H8C H 0.363810 0.323509 1.134089 0.062 Uiso 1 1 calc R U . . .
H8B H 0.408623 0.282105 1.154586 0.062 Uiso 1 1 calc R U . . .
H8A H 0.310497 0.295345 1.190107 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2444(3) 0.24238(8) 1.07029(19) 0.0483(7) Uani 1 1 d . . . . .
H9C H 0.209200 0.241117 1.118964 0.072 Uiso 1 1 calc R U . . .
H9B H 0.306971 0.226975 1.084132 0.072 Uiso 1 1 calc R U . . .
H9A H 0.198375 0.233047 1.016517 0.072 Uiso 1 1 calc R U . . .
C10 C 0.02393(19) 0.36617(7) 0.83654(18) 0.0384(6) Uani 1 1 d . . . . .
H10 H 0.077527 0.362678 0.801455 0.046 Uiso 1 1 calc R U . . .
C11 C -0.0773(2) 0.34844(10) 0.7853(2) 0.0527(8) Uani 1 1 d . . . . .
H11C H -0.066951 0.321558 0.778291 0.079 Uiso 1 1 calc R U . . .
H11B H -0.097765 0.360174 0.727241 0.079 Uiso 1 1 calc R U . . .
H11A H -0.131577 0.352297 0.817628 0.079 Uiso 1 1 calc R U . . .
C12 C 0.0088(3) 0.40821(9) 0.8475(3) 0.0589(9) Uani 1 1 d . . . . .
H12C H -0.045532 0.412280 0.879651 0.088 Uiso 1 1 calc R U . . .
H12B H -0.011084 0.419992 0.789471 0.088 Uiso 1 1 calc R U . . .
H12A H 0.073498 0.419287 0.880334 0.088 Uiso 1 1 calc R U . . .
C13 C 0.2373(2) 0.24018(6) 0.83583(16) 0.0361(5) Uani 1 1 d . . . . .
H13C H 0.306016 0.238551 0.874884 0.054 Uiso 1 1 calc R U . . .
H13B H 0.235095 0.224769 0.783556 0.054 Uiso 1 1 calc R U . . .
H13A H 0.185555 0.231142 0.866759 0.054 Uiso 1 1 calc R U . . .
C14 C 0.09121(19) 0.28786(8) 0.71168(17) 0.0399(6) Uani 1 1 d . . . . .
H14C H 0.036986 0.274126 0.731703 0.060 Uiso 1 1 calc R U . . .
H14B H 0.107329 0.274990 0.661011 0.060 Uiso 1 1 calc R U . . .
H14A H 0.067242 0.313297 0.694668 0.060 Uiso 1 1 calc R U . . .
C15 C 0.48878(17) 0.31745(7) 0.70405(14) 0.0314(5) Uani 1 1 d . . . . .
H15C H 0.524702 0.313741 0.656393 0.047 Uiso 1 1 calc R U . . .
H15B H 0.525812 0.304214 0.756704 0.047 Uiso 1 1 calc R U . . .
H15A H 0.486227 0.344231 0.716921 0.047 Uiso 1 1 calc R U . . .
C16 C 0.35382(18) 0.24689(6) 0.65745(15) 0.0296(5) Uani 1 1 d . . . . .
H16C H 0.283489 0.238314 0.631791 0.044 Uiso 1 1 calc R U . . .
H16B H 0.378378 0.235250 0.715198 0.044 Uiso 1 1 calc R U . . .
H16A H 0.399402 0.239816 0.618820 0.044 Uiso 1 1 calc R U . . .
C17 C 0.23581(15) 0.31011(5) 0.49802(12) 0.0212(4) Uani 1 1 d . . . . .
C18 C 0.27828(16) 0.28795(6) 0.43947(13) 0.0241(4) Uani 1 1 d . . . . .
C19 C 0.21450(18) 0.27600(6) 0.36008(14) 0.0296(5) Uani 1 1 d . . . . .
H19 H 0.242765 0.260640 0.321753 0.036 Uiso 1 1 calc R U . . .
C20 C 0.11184(18) 0.28596(7) 0.33618(14) 0.0335(5) Uani 1 1 d . . . . .
H20 H 0.069656 0.277272 0.282487 0.040 Uiso 1 1 calc R U . . .
C21 C 0.07108(17) 0.30874(7) 0.39136(15) 0.0320(5) Uani 1 1 d . . . . .
H21 H 0.000733 0.316078 0.374405 0.038 Uiso 1 1 calc R U . . .
C22 C 0.13117(16) 0.32124(6) 0.47171(14) 0.0257(4) Uani 1 1 d . . . . .
C23 C 0.39252(17) 0.27936(6) 0.45492(14) 0.0277(4) Uani 1 1 d . . . . .
H23 H 0.423129 0.282200 0.519198 0.033 Uiso 1 1 calc R U . . .
C24 C 0.44528(18) 0.30771(8) 0.40587(17) 0.0373(5) Uani 1 1 d . . . . .
H24C H 0.415275 0.305965 0.342660 0.056 Uiso 1 1 calc R U . . .
H24B H 0.519323 0.302264 0.417166 0.056 Uiso 1 1 calc R U . . .
H24A H 0.434975 0.333032 0.426402 0.056 Uiso 1 1 calc R U . . .
C25 C 0.4152(2) 0.23957(8) 0.4284(2) 0.0468(7) Uani 1 1 d . . . . .
H25C H 0.377582 0.221608 0.456780 0.070 Uiso 1 1 calc R U . . .
H25B H 0.489490 0.234675 0.446856 0.070 Uiso 1 1 calc R U . . .
H25A H 0.393230 0.236948 0.364411 0.070 Uiso 1 1 calc R U . . .
C26 C 0.08532(17) 0.34933(7) 0.52443(15) 0.0316(5) Uani 1 1 d . . . . .
H26 H 0.125089 0.348044 0.586838 0.038 Uiso 1 1 calc R U . . .
C27 C 0.0993(2) 0.38868(7) 0.48924(18) 0.0422(6) Uani 1 1 d . . . . .
H27C H 0.173045 0.393925 0.496327 0.063 Uiso 1 1 calc R U . . .
H27B H 0.068800 0.407211 0.522101 0.063 Uiso 1 1 calc R U . . .
H27A H 0.064961 0.390006 0.426832 0.063 Uiso 1 1 calc R U . . .
C28 C -0.0289(2) 0.34266(10) 0.52309(19) 0.0472(7) Uani 1 1 d . . . . .
H28C H -0.070689 0.348105 0.464299 0.071 Uiso 1 1 calc R U . . .
H28B H -0.049975 0.359106 0.566084 0.071 Uiso 1 1 calc R U . . .
H28A H -0.038935 0.316500 0.538020 0.071 Uiso 1 1 calc R U . . .
C29 C 0.47488(16) 0.41115(6) 0.43976(13) 0.0231(4) Uani 1 1 d . . . . .
C30 C 0.41496(17) 0.41666(6) 0.35368(14) 0.0270(4) Uani 1 1 d . . . . .
C31 C 0.46410(19) 0.41784(8) 0.28383(15) 0.0377(5) Uani 1 1 d . . . . .
H31 H 0.423965 0.421389 0.225893 0.045 Uiso 1 1 calc R U . . .
C32 C 0.5695(2) 0.41398(9) 0.29679(17) 0.0451(6) Uani 1 1 d . . . . .
H32 H 0.601553 0.415253 0.248308 0.054 Uiso 1 1 calc R U . . .
C33 C 0.62846(19) 0.40826(8) 0.38067(17) 0.0395(6) Uani 1 1 d . . . . .
H33 H 0.701011 0.405208 0.389243 0.047 Uiso 1 1 calc R U . . .
C34 C 0.58325(17) 0.40688(6) 0.45289(14) 0.0280(4) Uani 1 1 d . . . . .
C35 C 0.29808(17) 0.42027(6) 0.33487(14) 0.0278(4) Uani 1 1 d . . . . .
H35 H 0.278524 0.424216 0.392390 0.033 Uiso 1 1 calc R U . . .
C36 C 0.24497(19) 0.38429(7) 0.29440(17) 0.0372(5) Uani 1 1 d . . . . .
H36C H 0.266459 0.378672 0.239759 0.056 Uiso 1 1 calc R U . . .
H36B H 0.169943 0.387665 0.281767 0.056 Uiso 1 1 calc R U . . .
H36A H 0.264569 0.363535 0.335802 0.056 Uiso 1 1 calc R U . . .
C37 C 0.25849(19) 0.45393(7) 0.27660(17) 0.0380(5) Uani 1 1 d . . . . .
H37C H 0.294558 0.476568 0.302439 0.057 Uiso 1 1 calc R U . . .
H37B H 0.184207 0.456860 0.272087 0.057 Uiso 1 1 calc R U . . .
H37A H 0.271307 0.449935 0.217908 0.057 Uiso 1 1 calc R U . . .
C38 C 0.65076(17) 0.39836(6) 0.54333(15) 0.0295(5) Uani 1 1 d . . . . .
H38 H 0.610594 0.405117 0.588058 0.035 Uiso 1 1 calc R U . . .
C39 C 0.6752(2) 0.35655(7) 0.55279(18) 0.0410(6) Uani 1 1 d . . . . .
H39C H 0.713844 0.349045 0.509093 0.061 Uiso 1 1 calc R U . . .
H39B H 0.610651 0.342305 0.543437 0.061 Uiso 1 1 calc R U . . .
H39A H 0.716695 0.351496 0.611907 0.061 Uiso 1 1 calc R U . . .
C40 C 0.75117(19) 0.42080(7) 0.56413(18) 0.0382(5) Uani 1 1 d . . . . .
H40C H 0.793547 0.413942 0.522727 0.057 Uiso 1 1 calc R U . . .
H40B H 0.789040 0.415249 0.624198 0.057 Uiso 1 1 calc R U . . .
H40A H 0.735292 0.447593 0.558817 0.057 Uiso 1 1 calc R U . . .
C41 C 0.2936(2) 0.47575(6) 0.52961(16) 0.0338(5) Uani 1 1 d . . . . .
H41C H 0.299152 0.485373 0.472118 0.051 Uiso 1 1 calc R U . . .
H41B H 0.291994 0.496748 0.569654 0.051 Uiso 1 1 calc R U . . .
H41A H 0.229969 0.461117 0.523058 0.051 Uiso 1 1 calc R U . . .
C42 C 0.5198(2) 0.47603(6) 0.61798(16) 0.0351(5) Uani 1 1 d . . . . .
H42C H 0.569949 0.462661 0.663279 0.053 Uiso 1 1 calc R U . . .
H42B H 0.496871 0.498671 0.643401 0.053 Uiso 1 1 calc R U . . .
H42A H 0.552213 0.482972 0.569765 0.053 Uiso 1 1 calc R U . . .
C43 C 0.3580(3) 0.47743(7) 0.77333(17) 0.0463(7) Uani 1 1 d . . . . .
H43C H 0.324488 0.484764 0.820585 0.069 Uiso 1 1 calc R U . . .
H43B H 0.329634 0.492261 0.720660 0.069 Uiso 1 1 calc R U . . .
H43A H 0.432440 0.481884 0.791958 0.069 Uiso 1 1 calc R U . . .
C44 C 0.1939(2) 0.41662(8) 0.71353(16) 0.0413(6) Uani 1 1 d . . . . .
H44C H 0.183910 0.389767 0.701972 0.062 Uiso 1 1 calc R U . . .
H44B H 0.164155 0.430693 0.659967 0.062 Uiso 1 1 calc R U . . .
H44A H 0.159682 0.423969 0.760327 0.062 Uiso 1 1 calc R U . . .
C45 C 0.46021(19) 0.41674(6) 0.90607(14) 0.0286(5) Uani 1 1 d . . . . .
C46 C 0.5668(2) 0.42050(7) 0.91000(15) 0.0347(5) Uani 1 1 d . . . . .
C47 C 0.6319(3) 0.43446(8) 0.98609(17) 0.0493(7) Uani 1 1 d . . . . .
H47 H 0.703914 0.436287 0.989052 0.059 Uiso 1 1 calc R U . . .
C48 C 0.5936(3) 0.44566(9) 1.05709(17) 0.0571(9) Uani 1 1 d . . . . .
H48 H 0.639216 0.454292 1.109186 0.069 Uiso 1 1 calc R U . . .
C49 C 0.4896(3) 0.44427(7) 1.05207(16) 0.0504(8) Uani 1 1 d . . . . .
H49 H 0.463379 0.452994 1.100225 0.060 Uiso 1 1 calc R U . . .
C50 C 0.4209(2) 0.43028(6) 0.97760(15) 0.0364(6) Uani 1 1 d . . . . .
C51 C 0.61497(19) 0.40823(8) 0.83507(15) 0.0374(5) Uani 1 1 d . . . . .
H51 H 0.558448 0.405818 0.780987 0.045 Uiso 1 1 calc R U . . .
C52 C 0.6658(2) 0.36993(9) 0.85492(18) 0.0465(6) Uani 1 1 d . . . . .
H52C H 0.723448 0.371827 0.906377 0.070 Uiso 1 1 calc R U . . .
H52B H 0.691586 0.361425 0.804187 0.070 Uiso 1 1 calc R U . . .
H52A H 0.615050 0.351969 0.866947 0.070 Uiso 1 1 calc R U . . .
C53 C 0.6937(2) 0.43660(10) 0.81594(18) 0.0528(8) Uani 1 1 d . . . . .
H53C H 0.663278 0.461713 0.810940 0.079 Uiso 1 1 calc R U . . .
H53B H 0.712527 0.429995 0.760708 0.079 Uiso 1 1 calc R U . . .
H53A H 0.755484 0.436228 0.863937 0.079 Uiso 1 1 calc R U . . .
C54 C 0.3069(2) 0.42946(7) 0.97688(16) 0.0397(6) Uani 1 1 d . . . . .
H54 H 0.268442 0.423137 0.915903 0.048 Uiso 1 1 calc R U . . .
C55 C 0.2833(2) 0.39930(7) 1.03835(16) 0.0414(6) Uani 1 1 d . . . . .
H55C H 0.302172 0.374752 1.018783 0.062 Uiso 1 1 calc R U . . .
H55B H 0.209428 0.399605 1.037662 0.062 Uiso 1 1 calc R U . . .
H55A H 0.323103 0.404113 1.098179 0.062 Uiso 1 1 calc R U . . .
C56 C 0.2664(4) 0.46735(9) 1.0018(3) 0.0767(13) Uani 1 1 d . . . . .
H56C H 0.191940 0.465622 0.997656 0.115 Uiso 1 1 calc R U . . .
H56B H 0.280126 0.486732 0.961540 0.115 Uiso 1 1 calc R U . . .
H56A H 0.301479 0.473822 1.062123 0.115 Uiso 1 1 calc R U . . .
C60 C 0.53008(19) 0.34053(7) 1.02916(14) 0.0322(5) Uani 1 1 d . . . . .
H60B H 0.484038 0.346820 1.068817 0.039 Uiso 1 1 calc R U . A 1
H60A H 0.567352 0.363428 1.018486 0.039 Uiso 1 1 calc R U . A 1
C61 C 0.9724(4) 0.48554(15) 0.6238(4) 0.0979(15) Uiso 1 1 d . . . . .
H61C H 0.984108 0.468090 0.578636 0.147 Uiso 1 1 calc R U . . .
H61B H 0.974604 0.471871 0.678590 0.147 Uiso 1 1 calc R U . . .
H61A H 0.904700 0.497398 0.604164 0.147 Uiso 1 1 calc R U . . .
C62 C 1.0548(6) 0.5150(2) 0.6392(5) 0.134(2) Uiso 1 1 d . . . . .
H62B H 1.122595 0.502378 0.656836 0.161 Uiso 1 1 calc R U . . .
H62A H 1.052927 0.527819 0.582662 0.161 Uiso 1 1 calc R U . . .
C63 C 1.0490(4) 0.54294(13) 0.7038(3) 0.0824(12) Uiso 1 1 d . . . . .
H63B H 1.044882 0.529525 0.758419 0.099 Uiso 1 1 calc R U . . .
H63A H 0.982357 0.556105 0.683521 0.099 Uiso 1 1 calc R U . . .
C64 C 1.1283(5) 0.57164(17) 0.7283(4) 0.1092(17) Uiso 1 1 d . . . . .
H64B H 1.190067 0.559049 0.763830 0.131 Uiso 1 1 calc R U . . .
H64A H 1.146686 0.579863 0.673263 0.131 Uiso 1 1 calc R U . . .
C65 C 1.1134(6) 0.6041(2) 0.7739(5) 0.144(3) Uiso 1 1 d . . . . .
H65B H 1.099052 0.595835 0.830415 0.173 Uiso 1 1 calc R U . . .
H65A H 1.049088 0.615808 0.740140 0.173 Uiso 1 1 calc R U . . .
C66 C 1.1877(6) 0.6332(2) 0.7941(5) 0.144(3) Uiso 1 1 d . . . . .
H66C H 1.161293 0.653108 0.826111 0.216 Uiso 1 1 calc R U . . .
H66B H 1.251817 0.623168 0.830602 0.216 Uiso 1 1 calc R U . . .
H66A H 1.201421 0.643314 0.739546 0.216 Uiso 1 1 calc R U . . .
C57 C 0.5051(2) 0.28688(7) 0.9375(2) 0.0458(7) Uani 0.487(9) 1 d . . P B 1
H57A H 0.508654 0.281474 0.876112 0.055 Uiso 0.487(9) 1 calc R U P B 1
H57B H 0.458060 0.268656 0.955965 0.055 Uiso 0.487(9) 1 calc R U P B 1
C58 C 0.6093(5) 0.28543(16) 0.9969(4) 0.0376(16) Uani 0.487(9) 1 d . . P B 1
H58A H 0.626000 0.259614 1.018452 0.045 Uiso 0.487(9) 1 calc R U P B 1
H58B H 0.662396 0.293885 0.965835 0.045 Uiso 0.487(9) 1 calc R U P B 1
C59 C 0.6054(2) 0.31012(8) 1.06882(19) 0.0482(7) Uani 0.487(9) 1 d . . P B 1
H59A H 0.674352 0.320813 1.094074 0.058 Uiso 0.487(9) 1 calc R U P B 1
H59B H 0.580880 0.296650 1.115638 0.058 Uiso 0.487(9) 1 calc R U P B 1
C57A C 0.5051(2) 0.28688(7) 0.9375(2) 0.0458(7) Uani 0.513(9) 1 d . . P B 2
H57C H 0.444695 0.270706 0.914287 0.055 Uiso 0.513(9) 1 calc R U P B 2
H57D H 0.550659 0.286263 0.895393 0.055 Uiso 0.513(9) 1 calc R U P B 2
C58A C 0.5579(5) 0.27344(14) 1.0179(3) 0.0334(15) Uani 0.513(9) 1 d . . P B 2
H58C H 0.612953 0.255810 1.010978 0.040 Uiso 0.513(9) 1 calc R U P B 2
H58D H 0.510657 0.260630 1.049090 0.040 Uiso 0.513(9) 1 calc R U P B 2
C59A C 0.6054(2) 0.31012(8) 1.06882(19) 0.0482(7) Uani 0.513(9) 1 d . . P B 2
H59C H 0.609735 0.307694 1.132686 0.058 Uiso 0.513(9) 1 calc R U P B 2
H59D H 0.675088 0.315328 1.059162 0.058 Uiso 0.513(9) 1 calc R U P B 2
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -16 6 0.1561
5 9 -9 0.1577
-7 0 7 0.0911
-1 -23 -1 0.1049
7 -8 3 0.1419
5 15 3 0.1212
-7 6 -3 0.1088
-7 -10 -3 0.1013
-2 -9 -8 0.1569
1 -17 -7 0.1226
4 -20 -3 0.095
-4 20 4 0.1212
5 18 -3 0.104
8 5 -1 0.0785
-8 5 0 0.0792
-5 -18 3 0.1021
-3 -21 3 0.108
4 -10 7 0.1692
-2 6 10 0.1673
6 -16 -1 0.0927
6 -16 -4 0.0833
3 -8 -9 0.1428
-1 3 -9 0.1756
-6 16 0 0.0894
8 -7 -4 0.0835
8 -11 -2 0.0833
-9 -1 3 0.0798
5 15 -6 0.1253
9 0 -3 0.0754
-2 23 -1 0.1018
2 22 0 0.097
0 -22 -4 0.0945
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
N1 Si1 O1 96.78(8) . . ?
N1 Si1 C14 119.89(11) . . ?
O1 Si1 C14 107.82(10) . . ?
N1 Si1 C13 116.86(10) . . ?
O1 Si1 C13 109.94(10) . . ?
C14 Si1 C13 104.84(12) . . ?
N1 Si1 Mg1 46.90(6) . . ?
O1 Si1 Mg1 50.14(5) . . ?
C14 Si1 Mg1 131.55(9) . . ?
C13 Si1 Mg1 122.73(9) . . ?
N2 Si2 O1 115.09(8) . . ?
N2 Si2 C16 115.92(9) . . ?
O1 Si2 C16 106.74(9) . . ?
N2 Si2 C15 104.93(10) . . ?
O1 Si2 C15 101.84(9) . . ?
C16 Si2 C15 111.47(11) . . ?
N2 Si2 Mg2 38.33(6) . . ?
O1 Si2 Mg2 107.90(5) . . ?
C16 Si2 Mg2 144.19(8) . . ?
C15 Si2 Mg2 69.70(8) . . ?
N3 Si3 O2 94.64(8) . . ?
N3 Si3 C42 116.27(10) . . ?
O2 Si3 C42 112.79(9) . . ?
N3 Si3 C41 116.40(10) . . ?
O2 Si3 C41 107.86(9) . . ?
C42 Si3 C41 108.10(11) . . ?
N3 Si3 Mg2 46.18(6) . . ?
O2 Si3 Mg2 49.26(5) . . ?
C42 Si3 Mg2 134.86(8) . . ?
C41 Si3 Mg2 116.78(8) . . ?
N4 Si4 O2 112.37(8) . . ?
N4 Si4 C44 111.08(11) . . ?
O2 Si4 C44 102.27(10) . . ?
N4 Si4 C43 112.13(11) . . ?
O2 Si4 C43 107.03(10) . . ?
C44 Si4 C43 111.49(14) . . ?
N4 Mg1 N1 140.31(8) . . ?
N4 Mg1 O3 104.83(7) . . ?
N1 Mg1 O3 107.87(7) . . ?
N4 Mg1 O1 118.21(7) . . ?
N1 Mg1 O1 75.05(6) . . ?
O3 Mg1 O1 103.41(6) . . ?
N4 Mg1 Si1 144.30(6) . . ?
N1 Mg1 Si1 37.10(5) . . ?
O3 Mg1 Si1 107.11(5) . . ?
O1 Mg1 Si1 38.12(4) . . ?
N3 Mg2 N2 147.96(8) . . ?
N3 Mg2 O2 77.54(7) . . ?
N2 Mg2 O2 131.38(7) . . ?
N3 Mg2 Si3 38.71(5) . . ?
N2 Mg2 Si3 161.03(6) . . ?
O2 Mg2 Si3 39.41(4) . . ?
N3 Mg2 Si2 158.99(6) . . ?
N2 Mg2 Si2 32.17(5) . . ?
O2 Mg2 Si2 115.10(5) . . ?
Si3 Mg2 Si2 153.48(3) . . ?
Si2 O1 Si1 134.84(9) . . ?
Si2 O1 Mg1 133.40(8) . . ?
Si1 O1 Mg1 91.75(7) . . ?
Si4 O2 Si3 133.77(9) . . ?
Si4 O2 Mg2 133.16(8) . . ?
Si3 O2 Mg2 91.33(7) . . ?
C57A O3 C60 108.41(17) . . ?
C57 O3 C60 108.41(17) . . ?
C57A O3 Mg1 123.06(13) . . ?
C57 O3 Mg1 123.06(13) . . ?
C60 O3 Mg1 127.89(13) . . ?
C1 N1 Si1 127.88(14) . . ?
C1 N1 Mg1 136.06(14) . . ?
Si1 N1 Mg1 95.99(8) . . ?
C17 N2 Si2 129.14(13) . . ?
C17 N2 Mg2 118.45(12) . . ?
Si2 N2 Mg2 109.49(9) . . ?
C29 N3 Si3 125.64(14) . . ?
C29 N3 Mg2 139.18(14) . . ?
Si3 N3 Mg2 95.11(8) . . ?
C45 N4 Si4 117.55(13) . . ?
C45 N4 Mg1 112.95(13) . . ?
Si4 N4 Mg1 126.74(10) . . ?
C6 C1 C2 117.7(2) . . ?
C6 C1 N1 120.80(19) . . ?
C2 C1 N1 121.38(19) . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 C7 117.2(2) . . ?
C1 C2 C7 122.9(2) . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 118.6(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 C10 117.7(2) . . ?
C1 C6 C10 122.3(2) . . ?
C2 C7 C8 112.1(2) . . ?
C2 C7 C9 111.7(2) . . ?
C8 C7 C9 108.7(2) . . ?
C2 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
C6 C10 C12 111.4(2) . . ?
C6 C10 C11 110.9(2) . . ?
C12 C10 C11 109.9(2) . . ?
C6 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
C22 C17 C18 118.51(18) . . ?
C22 C17 N2 120.71(18) . . ?
C18 C17 N2 120.63(18) . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 C23 117.67(19) . . ?
C17 C18 C23 122.73(18) . . ?
C20 C19 C18 121.7(2) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 119.1(2) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 121.5(2) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 119.7(2) . . ?
C21 C22 C26 118.8(2) . . ?
C17 C22 C26 121.28(19) . . ?
C18 C23 C25 113.4(2) . . ?
C18 C23 C24 109.99(18) . . ?
C25 C23 C24 109.8(2) . . ?
C18 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C23 C24 H24C 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C23 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
C22 C26 C28 114.2(2) . . ?
C22 C26 C27 108.47(19) . . ?
C28 C26 C27 109.7(2) . . ?
C22 C26 H26 108.1 . . ?
C28 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
C26 C27 H27C 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
C26 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
C30 C29 N3 120.58(18) . . ?
C30 C29 C34 119.31(19) . . ?
N3 C29 C34 120.10(18) . . ?
C31 C30 C29 119.1(2) . . ?
C31 C30 C35 119.05(19) . . ?
C29 C30 C35 121.87(19) . . ?
C32 C31 C30 121.6(2) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 119.7(2) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 121.1(2) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C29 119.3(2) . . ?
C33 C34 C38 119.1(2) . . ?
C29 C34 C38 121.54(19) . . ?
C30 C35 C37 112.44(19) . . ?
C30 C35 C36 111.36(19) . . ?
C37 C35 C36 110.46(19) . . ?
C30 C35 H35 107.4 . . ?
C37 C35 H35 107.4 . . ?
C36 C35 H35 107.4 . . ?
C35 C36 H36C 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36C C36 H36B 109.5 . . ?
C35 C36 H36A 109.5 . . ?
H36C C36 H36A 109.5 . . ?
H36B C36 H36A 109.5 . . ?
C35 C37 H37C 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37C C37 H37B 109.5 . . ?
C35 C37 H37A 109.5 . . ?
H37C C37 H37A 109.5 . . ?
H37B C37 H37A 109.5 . . ?
C34 C38 C40 113.35(19) . . ?
C34 C38 C39 110.65(19) . . ?
C40 C38 C39 109.62(19) . . ?
C34 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
C38 C39 H39C 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39C C39 H39B 109.5 . . ?
C38 C39 H39A 109.5 . . ?
H39C C39 H39A 109.5 . . ?
H39B C39 H39A 109.5 . . ?
C38 C40 H40C 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40C C40 H40B 109.5 . . ?
C38 C40 H40A 109.5 . . ?
H40C C40 H40A 109.5 . . ?
H40B C40 H40A 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41C C41 H41B 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
H41C C41 H41A 109.5 . . ?
H41B C41 H41A 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
H42B C42 H42A 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
H43C C43 H43B 109.5 . . ?
Si4 C43 H43A 109.5 . . ?
H43C C43 H43A 109.5 . . ?
H43B C43 H43A 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
H44C C44 H44B 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
H44C C44 H44A 109.5 . . ?
H44B C44 H44A 109.5 . . ?
C46 C45 C50 118.5(2) . . ?
C46 C45 N4 121.98(19) . . ?
C50 C45 N4 119.5(2) . . ?
C47 C46 C45 119.7(2) . . ?
C47 C46 C51 118.1(2) . . ?
C45 C46 C51 122.18(19) . . ?
C48 C47 C46 121.1(3) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C49 C48 C47 119.7(2) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 121.5(3) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C49 C50 C45 119.3(3) . . ?
C49 C50 C54 118.5(2) . . ?
C45 C50 C54 122.2(2) . . ?
C46 C51 C52 110.3(2) . . ?
C46 C51 C53 112.6(2) . . ?
C52 C51 C53 110.0(2) . . ?
C46 C51 H51 108.0 . . ?
C52 C51 H51 108.0 . . ?
C53 C51 H51 108.0 . . ?
C51 C52 H52C 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52C C52 H52B 109.5 . . ?
C51 C52 H52A 109.5 . . ?
H52C C52 H52A 109.5 . . ?
H52B C52 H52A 109.5 . . ?
C51 C53 H53C 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53C C53 H53B 109.5 . . ?
C51 C53 H53A 109.5 . . ?
H53C C53 H53A 109.5 . . ?
H53B C53 H53A 109.5 . . ?
C50 C54 C55 110.9(2) . . ?
C50 C54 C56 112.8(3) . . ?
C55 C54 C56 109.3(2) . . ?
C50 C54 H54 107.9 . . ?
C55 C54 H54 107.9 . . ?
C56 C54 H54 107.9 . . ?
C54 C55 H55C 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55C C55 H55B 109.5 . . ?
C54 C55 H55A 109.5 . . ?
H55C C55 H55A 109.5 . . ?
H55B C55 H55A 109.5 . . ?
C54 C56 H56C 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56C C56 H56B 109.5 . . ?
C54 C56 H56A 109.5 . . ?
H56C C56 H56A 109.5 . . ?
H56B C56 H56A 109.5 . . ?
O3 C60 C59A 105.52(19) . . ?
O3 C60 C59 105.52(19) . . ?
O3 C60 H60B 110.6 . . ?
C59 C60 H60B 110.6 . . ?
O3 C60 H60A 110.6 . . ?
C59 C60 H60A 110.6 . . ?
H60B C60 H60A 108.8 . . ?
C62 C61 H61C 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61C C61 H61B 109.5 . . ?
C62 C61 H61A 109.5 . . ?
H61C C61 H61A 109.5 . . ?
H61B C61 H61A 109.5 . . ?
C63 C62 C61 116.6(6) . . ?
C63 C62 H62B 108.1 . . ?
C61 C62 H62B 108.1 . . ?
C63 C62 H62A 108.1 . . ?
C61 C62 H62A 108.1 . . ?
H62B C62 H62A 107.3 . . ?
C62 C63 C64 121.5(5) . . ?
C62 C63 H63B 107.0 . . ?
C64 C63 H63B 107.0 . . ?
C62 C63 H63A 107.0 . . ?
C64 C63 H63A 107.0 . . ?
H63B C63 H63A 106.7 . . ?
C65 C64 C63 122.6(6) . . ?
C65 C64 H64B 106.7 . . ?
C63 C64 H64B 106.7 . . ?
C65 C64 H64A 106.7 . . ?
C63 C64 H64A 106.7 . . ?
H64B C64 H64A 106.6 . . ?
C64 C65 C66 123.3(7) . . ?
C64 C65 H65B 106.5 . . ?
C66 C65 H65B 106.5 . . ?
C64 C65 H65A 106.5 . . ?
C66 C65 H65A 106.5 . . ?
H65B C65 H65A 106.5 . . ?
C65 C66 H66C 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66C C66 H66B 109.5 . . ?
C65 C66 H66A 109.5 . . ?
H66C C66 H66A 109.5 . . ?
H66B C66 H66A 109.5 . . ?
O3 C57 C58 104.1(3) . . ?
O3 C57 H57A 110.9 . . ?
C58 C57 H57A 110.9 . . ?
O3 C57 H57B 110.9 . . ?
C58 C57 H57B 110.9 . . ?
H57A C57 H57B 108.9 . . ?
C59 C58 C57 105.9(4) . . ?
C59 C58 H58A 110.6 . . ?
C57 C58 H58A 110.6 . . ?
C59 C58 H58B 110.6 . . ?
C57 C58 H58B 110.6 . . ?
H58A C58 H58B 108.7 . . ?
C58 C59 C60 105.0(3) . . ?
C58 C59 H59A 110.8 . . ?
C60 C59 H59A 110.8 . . ?
C58 C59 H59B 110.8 . . ?
C60 C59 H59B 110.8 . . ?
H59A C59 H59B 108.8 . . ?
C58A C57A O3 110.4(3) . . ?
C58A C57A H57C 109.6 . . ?
O3 C57A H57C 109.6 . . ?
C58A C57A H57D 109.6 . . ?
O3 C57A H57D 109.6 . . ?
H57C C57A H57D 108.1 . . ?
C57A C58A C59A 103.4(3) . . ?
C57A C58A H58C 111.1 . . ?
C59A C58A H58C 111.1 . . ?
C57A C58A H58D 111.1 . . ?
C59A C58A H58D 111.1 . . ?
H58C C58A H58D 109.0 . . ?
C60 C59A C58A 103.7(2) . . ?
C60 C59A H59C 111.0 . . ?
C58A C59A H59C 111.0 . . ?
C60 C59A H59D 111.0 . . ?
C58A C59A H59D 111.0 . . ?
H59C C59A H59D 109.0 . . ?
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 N1 1.6809(18) . ?
Si1 O1 1.7113(15) . ?
Si1 C14 1.856(2) . ?
Si1 C13 1.874(2) . ?
Si1 Mg1 2.7712(8) . ?
Si2 N2 1.6896(17) . ?
Si2 O1 1.6938(15) . ?
Si2 C16 1.861(2) . ?
Si2 C15 1.873(2) . ?
Si2 Mg2 2.9911(8) . ?
Si3 N3 1.6905(18) . ?
Si3 O2 1.7098(14) . ?
Si3 C42 1.856(2) . ?
Si3 C41 1.868(2) . ?
Si3 Mg2 2.6922(8) . ?
Si4 N4 1.6921(18) . ?
Si4 O2 1.7025(15) . ?
Si4 C44 1.858(3) . ?
Si4 C43 1.859(2) . ?
Mg1 N4 2.0188(18) . ?
Mg1 N1 2.0346(18) . ?
Mg1 O3 2.0511(16) . ?
Mg1 O1 2.1281(15) . ?
Mg2 N3 1.9502(18) . ?
Mg2 N2 1.9680(18) . ?
Mg2 O2 2.0402(15) . ?
O3 C57A 1.457(3) . ?
O3 C57 1.457(3) . ?
O3 C60 1.466(3) . ?
N1 C1 1.422(3) . ?
N2 C17 1.430(2) . ?
N3 C29 1.416(3) . ?
N4 C45 1.432(3) . ?
C1 C6 1.419(3) . ?
C1 C2 1.421(3) . ?
C2 C3 1.399(3) . ?
C2 C7 1.509(3) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.523(3) . ?
C7 C8 1.535(3) . ?
C7 C9 1.538(3) . ?
C7 H7 1.0000 . ?
C8 H8C 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8A 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9A 0.9800 . ?
C10 C12 1.530(4) . ?
C10 C11 1.539(4) . ?
C10 H10 1.0000 . ?
C11 H11C 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11A 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12A 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13A 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14A 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15A 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16A 0.9800 . ?
C17 C22 1.416(3) . ?
C17 C18 1.420(3) . ?
C18 C19 1.402(3) . ?
C18 C23 1.515(3) . ?
C19 C20 1.379(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(3) . ?
C21 H21 0.9500 . ?
C22 C26 1.511(3) . ?
C23 C25 1.530(3) . ?
C23 C24 1.533(3) . ?
C23 H23 1.0000 . ?
C24 H24C 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24A 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25A 0.9800 . ?
C26 C28 1.533(3) . ?
C26 C27 1.536(3) . ?
C26 H26 1.0000 . ?
C27 H27C 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27A 0.9800 . ?
C28 H28C 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28A 0.9800 . ?
C29 C30 1.414(3) . ?
C29 C34 1.417(3) . ?
C30 C31 1.393(3) . ?
C30 C35 1.521(3) . ?
C31 C32 1.378(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(3) . ?
C33 H33 0.9500 . ?
C34 C38 1.524(3) . ?
C35 C37 1.529(3) . ?
C35 C36 1.533(3) . ?
C35 H35 1.0000 . ?
C36 H36C 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36A 0.9800 . ?
C37 H37C 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37A 0.9800 . ?
C38 C40 1.528(3) . ?
C38 C39 1.529(3) . ?
C38 H38 1.0000 . ?
C39 H39C 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39A 0.9800 . ?
C40 H40C 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40A 0.9800 . ?
C41 H41C 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41A 0.9800 . ?
C42 H42C 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42A 0.9800 . ?
C43 H43C 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43A 0.9800 . ?
C44 H44C 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44A 0.9800 . ?
C45 C46 1.411(4) . ?
C45 C50 1.421(3) . ?
C46 C47 1.396(3) . ?
C46 C51 1.520(3) . ?
C47 C48 1.380(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.369(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.399(4) . ?
C49 H49 0.9500 . ?
C50 C54 1.515(4) . ?
C51 C52 1.527(4) . ?
C51 C53 1.534(3) . ?
C51 H51 1.0000 . ?
C52 H52C 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52A 0.9800 . ?
C53 H53C 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53A 0.9800 . ?
C54 C55 1.522(3) . ?
C54 C56 1.539(4) . ?
C54 H54 1.0000 . ?
C55 H55C 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55A 0.9800 . ?
C56 H56C 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56A 0.9800 . ?
C60 C59A 1.513(3) . ?
C60 C59 1.513(3) . ?
C60 H60B 0.9900 . ?
C60 H60A 0.9900 . ?
C61 C62 1.499(8) . ?
C61 H61C 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61A 0.9800 . ?
C62 C63 1.435(8) . ?
C62 H62B 0.9900 . ?
C62 H62A 0.9900 . ?
C63 C64 1.459(7) . ?
C63 H63B 0.9900 . ?
C63 H63A 0.9900 . ?
C64 C65 1.398(9) . ?
C64 H64B 0.9900 . ?
C64 H64A 0.9900 . ?
C65 C66 1.420(9) . ?
C65 H65B 0.9900 . ?
C65 H65A 0.9900 . ?
C66 H66C 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66A 0.9800 . ?
C57 C58 1.485(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.438(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C57A C58A 1.379(5) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C58A C59A 1.589(6) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 168 21 ' '
2 0.080 0.171 0.779 16 0 ' '
3 0.500 0.000 0.500 168 21 ' '
4 0.419 0.671 0.721 16 0 ' '
5 0.580 0.329 0.279 16 0 ' '
6 0.919 0.829 0.221 16 0 ' '
