#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:21:49 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/32/7133227.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_7133227
loop_
_publ_author_name
'O'Reilly, Andrea'
'Haynes, Matthew D.'
'Turner, Zoë R'
'McMullin, Claire L.'
'Harder, Sjoerd'
'O'Hare, Dermot'
'Fulton, J. Robin'
'Coles, Martyn P.'
_publ_section_title
;
 Mixing and matching N,N- and N,O-chelates in
 anionic Mg(I) compounds: synthesis and reactivity with
 RNCNR and CO.
;
_journal_issue                   56
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7204
_journal_page_last               7207
_journal_paper_doi               10.1039/d4cc02594f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C42  H68  N2  O3  Mg1  Si2  K1'
_chemical_formula_sum            'C42 H68 K Mg N2 O3 Si2'
_chemical_formula_weight         768.57
_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
_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             2024-06-14T15:57:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-06-14 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3942(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.32120(19)
_cell_length_b                   20.5716(2)
_cell_length_c                   15.38509(18)
_cell_measurement_reflns_used    13942
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      72.306
_cell_measurement_theta_min      3.75
_cell_measurement_wavelength     1.54184
_cell_volume                     4519.28(9)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9802
_diffrn_measured_fraction_theta_max 0.9928
_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      0.0528036
_diffrn_orient_matrix_UB_12      0.0642861
_diffrn_orient_matrix_UB_13      -0.0115616
_diffrn_orient_matrix_UB_21      -0.0193072
_diffrn_orient_matrix_UB_22      -0.0054487
_diffrn_orient_matrix_UB_23      -0.0996447
_diffrn_orient_matrix_UB_31      -0.0920515
_diffrn_orient_matrix_UB_32      0.0380332
_diffrn_orient_matrix_UB_33      0.0052159
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30357
_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         72.509
_diffrn_reflns_theta_min         3.5942
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.95
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.418
_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            yellow
_exptl_crystal_density_diffrn    1.13
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8888
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0448
_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)+(0.0590P)²+3.1284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1229
_reflns_Friedel_coverage         0
_reflns_number_gt                8218
_reflns_number_total             8888
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02594f2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7133226--7133229.cif.'
_cod_original_cell_volume        4519.27(9)
_cod_database_code               7133227
_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 0.21844(3) 0.07173(2) 0.91155(3) 0.02990(11) Uani 1 1 d . . . . .
Si1 Si -0.15437(3) 0.20137(2) 0.96622(3) 0.01980(11) Uani 1 1 d . . . . .
Si2 Si 0.02677(4) 0.19142(2) 0.87211(3) 0.02487(12) Uani 1 1 d . . . . .
Mg Mg -0.02677(4) 0.06648(3) 0.97349(4) 0.02195(13) Uani 1 1 d . . . . .
O1 O 0.05108(9) 0.11950(6) 0.90602(9) 0.0271(3) Uani 1 1 d . . . . .
O2 O 0.36024(13) 0.15255(9) 0.97129(13) 0.0530(4) Uani 1 1 d . . . . .
O3 O 0.26829(12) 0.09018(9) 0.74744(11) 0.0451(4) Uani 1 1 d . . . . .
N1 N -0.14350(10) 0.12071(6) 0.99252(9) 0.0190(3) Uani 1 1 d . . . . .
N2 N -0.04479(10) 0.23173(7) 0.94290(9) 0.0212(3) Uani 1 1 d . . . . .
C1 C -0.22192(12) 0.08968(8) 1.02373(11) 0.0209(3) Uani 1 1 d . . . . .
C2 C -0.23624(13) 0.08924(8) 1.11471(12) 0.0252(4) Uani 1 1 d . . . . .
C3 C -0.31603(14) 0.06013(10) 1.14439(14) 0.0325(4) Uani 1 1 d . . . . .
H3 H -0.325205 0.061184 1.204877 0.039 Uiso 1 1 calc R U . . .
C4 C -0.38180(14) 0.02989(11) 1.08792(15) 0.0373(5) Uani 1 1 d . . . . .
H4 H -0.436365 0.011199 1.108997 0.045 Uiso 1 1 calc R U . . .
C5 C -0.36721(14) 0.02720(10) 1.00056(15) 0.0350(4) Uani 1 1 d . . . . .
H5 H -0.411488 0.005221 0.961897 0.042 Uiso 1 1 calc R U . . .
C6 C -0.28872(13) 0.05605(9) 0.96707(12) 0.0263(4) Uani 1 1 d . . . . .
C7 C -0.16373(15) 0.11699(9) 1.18133(12) 0.0300(4) Uani 1 1 d . . . . .
H7 H -0.12163 0.145975 1.149748 0.036 Uiso 1 1 calc R U . . .
C8 C -0.10348(17) 0.06224(11) 1.22365(14) 0.0398(5) Uani 1 1 d . . . . .
H8C H -0.07354 0.038096 1.178424 0.06 Uiso 1 1 calc R U . . .
H8B H -0.143155 0.03273 1.254658 0.06 Uiso 1 1 calc R U . . .
H8A H -0.055242 0.080886 1.264919 0.06 Uiso 1 1 calc R U . . .
C9 C -0.2062(2) 0.15773(12) 1.25160(15) 0.0496(6) Uani 1 1 d . . . . .
H9C H -0.241742 0.129427 1.288255 0.074 Uiso 1 1 calc R U . . .
H9B H -0.248044 0.190624 1.223856 0.074 Uiso 1 1 calc R U . . .
H9A H -0.155942 0.179225 1.287697 0.074 Uiso 1 1 calc R U . . .
C10 C -0.27410(14) 0.04785(9) 0.87112(12) 0.0313(4) Uani 1 1 d . . . . .
H10 H -0.225966 0.080216 0.85569 0.038 Uiso 1 1 calc R U . . .
C11 C -0.36299(17) 0.05980(11) 0.81119(15) 0.0425(5) Uani 1 1 d . . . . .
H11C H -0.388409 0.102801 0.823357 0.064 Uiso 1 1 calc R U . . .
H11B H -0.409625 0.026415 0.821694 0.064 Uiso 1 1 calc R U . . .
H11A H -0.347754 0.057832 0.750229 0.064 Uiso 1 1 calc R U . . .
C12 C -0.23560(17) -0.02040(11) 0.85449(14) 0.0405(5) Uani 1 1 d . . . . .
H12C H -0.282064 -0.053096 0.868101 0.061 Uiso 1 1 calc R U . . .
H12B H -0.177762 -0.027303 0.891637 0.061 Uiso 1 1 calc R U . . .
H12A H -0.222432 -0.024312 0.793138 0.061 Uiso 1 1 calc R U . . .
C13 C -0.20022(14) 0.25339(9) 1.05380(13) 0.0307(4) Uani 1 1 d . . . . .
H13C H -0.154821 0.253882 1.104804 0.046 Uiso 1 1 calc R U . . .
H13B H -0.259823 0.23563 1.07036 0.046 Uiso 1 1 calc R U . . .
H13A H -0.209937 0.297815 1.031939 0.046 Uiso 1 1 calc R U . . .
C14 C -0.24290(15) 0.21478(9) 0.87093(14) 0.0340(4) Uani 1 1 d . . . . .
H14C H -0.303547 0.19699 0.88458 0.051 Uiso 1 1 calc R U . . .
H14B H -0.221929 0.192858 0.819333 0.051 Uiso 1 1 calc R U . . .
H14A H -0.249279 0.261471 0.859315 0.051 Uiso 1 1 calc R U . . .
C15 C -0.01060(12) 0.29033(8) 0.98486(11) 0.0235(3) Uani 1 1 d . . . . .
C16 C -0.02420(13) 0.35094(9) 0.94281(12) 0.0273(4) Uani 1 1 d . . . . .
C17 C 0.01214(16) 0.40699(9) 0.98311(14) 0.0360(4) Uani 1 1 d . . . . .
H17 H 0.003578 0.447641 0.954306 0.043 Uiso 1 1 calc R U . . .
C18 C 0.06040(18) 0.40458(10) 1.06419(16) 0.0438(5) Uani 1 1 d . . . . .
H18 H 0.084542 0.443258 1.091136 0.053 Uiso 1 1 calc R U . . .
C19 C 0.07329(17) 0.34529(10) 1.10588(15) 0.0404(5) Uani 1 1 d . . . . .
H19 H 0.106602 0.343734 1.161661 0.049 Uiso 1 1 calc R U . . .
C20 C 0.03860(14) 0.28791(9) 1.06799(13) 0.0292(4) Uani 1 1 d . . . . .
C21 C -0.08012(15) 0.35774(9) 0.85545(12) 0.0303(4) Uani 1 1 d . . . . .
H21 H -0.0961 0.313036 0.83355 0.036 Uiso 1 1 calc R U . . .
C22 C -0.17209(16) 0.39394(10) 0.86570(14) 0.0379(5) Uani 1 1 d . . . . .
H22C H -0.158501 0.439025 0.882918 0.057 Uiso 1 1 calc R U . . .
H22B H -0.206186 0.372575 0.910601 0.057 Uiso 1 1 calc R U . . .
H22A H -0.210441 0.393377 0.810147 0.057 Uiso 1 1 calc R U . . .
C23 C -0.02501(19) 0.39167(11) 0.78727(15) 0.0442(5) Uani 1 1 d . . . . .
H23C H 0.032798 0.367489 0.779851 0.066 Uiso 1 1 calc R U . . .
H23B H -0.009452 0.436005 0.80665 0.066 Uiso 1 1 calc R U . . .
H23A H -0.063067 0.393252 0.731585 0.066 Uiso 1 1 calc R U . . .
C24 C 0.05609(16) 0.22451(9) 1.11788(13) 0.0358(5) Uani 1 1 d . . . . .
H24 H 0.014166 0.190582 1.089346 0.043 Uiso 1 1 calc R U . . .
C25 C 0.03261(19) 0.23036(12) 1.21307(15) 0.0470(6) Uani 1 1 d . . . . .
H25C H -0.031278 0.247029 1.215202 0.07 Uiso 1 1 calc R U . . .
H25B H 0.076779 0.260303 1.244037 0.07 Uiso 1 1 calc R U . . .
H25A H 0.03731 0.187495 1.240844 0.07 Uiso 1 1 calc R U . . .
C26 C 0.15692(19) 0.20155(12) 1.11422(19) 0.0529(6) Uani 1 1 d . . . . .
H26C H 0.19966 0.234722 1.140011 0.079 Uiso 1 1 calc R U . . .
H26B H 0.170008 0.194315 1.05338 0.079 Uiso 1 1 calc R U . . .
H26A H 0.165924 0.160866 1.146922 0.079 Uiso 1 1 calc R U . . .
C27 C 0.13591(18) 0.23997(11) 0.8645(2) 0.0512(7) Uani 1 1 d . . . . .
H27C H 0.177134 0.217659 0.826152 0.077 Uiso 1 1 calc R U . . .
H27B H 0.168103 0.244685 0.922685 0.077 Uiso 1 1 calc R U . . .
H27A H 0.119808 0.283046 0.840632 0.077 Uiso 1 1 calc R U . . .
C28 C -0.0348(2) 0.18718(14) 0.76077(15) 0.0560(7) Uani 1 1 d . . . . .
H28C H -0.089713 0.158873 0.761993 0.084 Uiso 1 1 calc R U . . .
H28B H 0.007855 0.169574 0.719812 0.084 Uiso 1 1 calc R U . . .
H28A H -0.05483 0.230879 0.742085 0.084 Uiso 1 1 calc R U . . .
C33 C 0.19621(18) 0.10144(12) 0.67961(16) 0.0441(5) Uani 1 1 d . . . . .
H33B H 0.194489 0.147895 0.662785 0.053 Uiso 1 1 calc R U . . .
H33A H 0.134349 0.089219 0.699215 0.053 Uiso 1 1 calc R U . . .
C34 C 0.2199(2) 0.05933(14) 0.60299(17) 0.0523(6) Uani 1 1 d . . . . .
H34B H 0.179118 0.020456 0.597964 0.063 Uiso 1 1 calc R U . . .
H34A H 0.212239 0.08413 0.547757 0.063 Uiso 1 1 calc R U . . .
C35 C 0.3202(2) 0.04022(18) 0.62316(19) 0.0673(8) Uani 1 1 d . . . . .
H35B H 0.358056 0.050676 0.573806 0.081 Uiso 1 1 calc R U . . .
H35A H 0.325585 -0.006878 0.635804 0.081 Uiso 1 1 calc R U . . .
C36 C 0.35168(18) 0.08001(15) 0.70277(18) 0.0542(7) Uani 1 1 d . . . . .
H36B H 0.399383 0.056203 0.740329 0.065 Uiso 1 1 calc R U . . .
H36A H 0.378526 0.122027 0.685616 0.065 Uiso 1 1 calc R U . . .
C29 C 0.4150(4) 0.1569(3) 1.0498(3) 0.0467(14) Uani 0.588(13) 1 d . U P A 1
H29A H 0.435815 0.113156 1.069907 0.056 Uiso 0.588(13) 1 calc R U P A 1
H29B H 0.378972 0.177006 1.095156 0.056 Uiso 0.588(13) 1 calc R U P A 1
C30 C 0.5000(8) 0.1996(5) 1.0317(7) 0.060(3) Uani 0.588(13) 1 d . U P A 1
H30A H 0.50479 0.237253 1.071799 0.071 Uiso 0.588(13) 1 calc R U P A 1
H30B H 0.558711 0.174083 1.039621 0.071 Uiso 0.588(13) 1 calc R U P A 1
C31 C 0.4836(8) 0.2215(7) 0.9406(6) 0.102(4) Uani 0.588(13) 1 d . U P A 1
H31A H 0.479694 0.269504 0.938074 0.122 Uiso 0.588(13) 1 calc R U P A 1
H31B H 0.535423 0.207144 0.906094 0.122 Uiso 0.588(13) 1 calc R U P A 1
C32 C 0.3991(9) 0.1938(6) 0.9078(7) 0.093(4) Uani 0.588(13) 1 d . U P A 1
H32A H 0.409816 0.167925 0.855172 0.112 Uiso 0.588(13) 1 calc R U P A 1
H32B H 0.353934 0.228696 0.890493 0.112 Uiso 0.588(13) 1 calc R U P A 1
C29A C 0.3848(7) 0.1893(7) 1.0540(5) 0.056(3) Uani 0.412(13) 1 d . . P A 2
H29C H 0.347281 0.229685 1.055155 0.067 Uiso 0.412(13) 1 calc R U P A 2
H29D H 0.371717 0.162483 1.105084 0.067 Uiso 0.412(13) 1 calc R U P A 2
C30A C 0.4811(10) 0.2044(9) 1.0564(9) 0.051(3) Uani 0.412(13) 1 d . . P A 2
H30C H 0.517886 0.174384 1.095965 0.062 Uiso 0.412(13) 1 calc R U P A 2
H30D H 0.492537 0.249518 1.076944 0.062 Uiso 0.412(13) 1 calc R U P A 2
C31A C 0.5080(6) 0.1966(4) 0.9634(8) 0.048(2) Uani 0.412(13) 1 d . . P A 2
H31C H 0.523295 0.23921 0.938163 0.058 Uiso 0.412(13) 1 calc R U P A 2
H31D H 0.56266 0.167397 0.96111 0.058 Uiso 0.412(13) 1 calc R U P A 2
C32A C 0.4261(11) 0.1686(10) 0.9170(10) 0.093(6) Uani 0.412(13) 1 d . . P A 2
H32C H 0.399396 0.200205 0.873339 0.111 Uiso 0.412(13) 1 calc R U P A 2
H32D H 0.444586 0.129286 0.885461 0.111 Uiso 0.412(13) 1 calc R U P A 2
C1S C 0.30488(17) 0.38862(15) 1.0312(2) 0.0984(13) Uani 1 1 d G . . . .
H1S H 0.250037 0.365469 1.011051 0.118 Uiso 1 1 calc R U . . .
C2S C 0.30237(17) 0.43153(16) 1.1008(2) 0.1056(15) Uani 1 1 d G . . . .
H2S H 0.245812 0.437707 1.128167 0.127 Uiso 1 1 calc R U . . .
C3S C 0.3826(2) 0.46540(15) 1.1302(2) 0.1115(16) Uani 1 1 d G . . . .
H3S H 0.380907 0.49473 1.177771 0.134 Uiso 1 1 calc R U . . .
C4S C 0.46538(17) 0.45636(15) 1.0901(2) 0.1034(14) Uani 1 1 d G . . . .
H4S H 0.520228 0.479515 1.11026 0.124 Uiso 1 1 calc R U . . .
C5S C 0.46789(16) 0.41345(16) 1.0206(2) 0.0995(14) Uani 1 1 d G . . . .
H5S H 0.524456 0.407277 0.993145 0.119 Uiso 1 1 calc R U . . .
C6S C 0.3876(2) 0.37958(15) 0.99109(18) 0.0973(13) Uani 1 1 d G . . . .
H6S H 0.389361 0.350254 0.943539 0.117 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
1 -13 -1 0.0749
0 13 1 0.0519
-8 5 -1 0.154
-1 6 9 0.095
7 -2 6 0.1654
-1 -5 -9 0.1107
6 -8 -6 0.2164
0 -11 -6 0.0876
8 3 4 0.1908
-9 0 -2 0.1718
5 8 5 0.1247
1 -13 0 0.0745
-1 -13 1 0.0879
-8 -6 2 0.1619
9 5 -2 0.2364
5 11 -1 0.16
-1 13 0 0.0464
4 -11 3 0.1262
0 -11 6 0.1021
8 2 -6 0.2554
0 11 -6 0.0826
-7 -4 6 0.1669
-5 11 -3 0.1028
6 -7 5 0.1486
0 -3 10 0.1199
5 -1 -9 0.2157
2 -5 9 0.128
1 3 -10 0.133
0 -7 -8 0.1016
3 5 8 0.1217
-8 1 -5 0.1639
-7 8 3 0.1525
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K O3 103.09(5) . . ?
O1 K O2 116.33(5) . . ?
O3 K O2 89.20(6) . . ?
O1 K C4 160.48(5) . 3_557 ?
O3 K C4 81.12(6) . 3_557 ?
O2 K C4 82.50(6) . 3_557 ?
O1 K C5 148.02(5) . 3_557 ?
O3 K C5 105.75(6) . 3_557 ?
O2 K C5 77.83(6) . 3_557 ?
C4 K C5 25.20(6) 3_557 3_557 ?
O1 K C3 137.41(5) . 3_557 ?
O3 K C3 73.48(5) . 3_557 ?
O2 K C3 106.14(6) . 3_557 ?
C4 K C3 25.13(6) 3_557 3_557 ?
C5 K C3 43.78(6) 3_557 3_557 ?
O1 K C6 123.86(4) . 3_557 ?
O3 K C6 122.94(5) . 3_557 ?
O2 K C6 96.13(5) . 3_557 ?
C4 K C6 43.97(5) 3_557 3_557 ?
C5 K C6 24.75(5) 3_557 3_557 ?
C3 K C6 50.44(5) 3_557 3_557 ?
O1 K C2 116.80(4) . 3_557 ?
O3 K C2 89.89(5) . 3_557 ?
O2 K C2 125.57(5) . 3_557 ?
C4 K C2 43.74(5) 3_557 3_557 ?
C5 K C2 50.38(5) 3_557 3_557 ?
C3 K C2 24.51(5) 3_557 3_557 ?
C6 K C2 42.74(5) 3_557 3_557 ?
O1 K C1 111.49(4) . 3_557 ?
O3 K C1 113.82(5) . 3_557 ?
O2 K C1 119.54(5) . 3_557 ?
C4 K C1 50.69(5) 3_557 3_557 ?
C5 K C1 43.00(4) 3_557 3_557 ?
C3 K C1 42.95(4) 3_557 3_557 ?
C6 K C1 24.06(4) 3_557 3_557 ?
C2 K C1 24.16(4) 3_557 3_557 ?
O1 K Si2 21.29(3) . . ?
O3 K Si2 89.95(4) . . ?
O2 K Si2 99.98(4) . . ?
C4 K Si2 170.72(4) 3_557 . ?
C5 K Si2 164.05(4) 3_557 . ?
C3 K Si2 148.57(4) 3_557 . ?
C6 K Si2 143.52(4) 3_557 . ?
C2 K Si2 134.45(4) 3_557 . ?
C1 K Si2 132.71(3) 3_557 . ?
O1 K Mg 29.11(3) . . ?
O3 K Mg 124.54(4) . . ?
O2 K Mg 128.74(5) . . ?
C4 K Mg 134.45(4) 3_557 . ?
C5 K Mg 119.33(4) 3_557 . ?
C3 K Mg 119.08(4) 3_557 . ?
C6 K Mg 94.83(3) 3_557 . ?
C2 K Mg 94.85(3) 3_557 . ?
C1 K Mg 83.76(3) 3_557 . ?
Si2 K Mg 49.987(12) . . ?
N1 Si1 N2 109.10(7) . . ?
N1 Si1 C13 114.40(8) . . ?
N2 Si1 C13 108.16(8) . . ?
N1 Si1 C14 111.68(8) . . ?
N2 Si1 C14 110.40(8) . . ?
C13 Si1 C14 102.91(10) . . ?
O1 Si2 N2 110.91(7) . . ?
O1 Si2 C27 110.70(9) . . ?
N2 Si2 C27 108.49(9) . . ?
O1 Si2 C28 109.39(10) . . ?
N2 Si2 C28 109.47(9) . . ?
C27 Si2 C28 107.83(15) . . ?
O1 Si2 Mg 29.93(5) . . ?
N2 Si2 Mg 84.38(5) . . ?
C27 Si2 Mg 135.13(9) . . ?
C28 Si2 Mg 107.58(11) . . ?
O1 Si2 K 35.98(5) . . ?
N2 Si2 K 132.20(5) . . ?
C27 Si2 K 75.65(8) . . ?
C28 Si2 K 114.28(8) . . ?
Mg Si2 K 65.130(15) . . ?
O1 Mg N1 106.37(6) . . ?
O1 Mg Mg 121.91(5) . 3_557 ?
N1 Mg Mg 131.70(5) . 3_557 ?
O1 Mg Si2 24.53(4) . . ?
N1 Mg Si2 81.84(4) . . ?
Mg Mg Si2 146.43(3) 3_557 . ?
O1 Mg K 40.93(4) . . ?
N1 Mg K 145.02(4) . . ?
Mg Mg K 82.32(2) 3_557 . ?
Si2 Mg K 64.883(15) . . ?
Si2 O1 Mg 125.54(8) . . ?
Si2 O1 K 122.73(7) . . ?
Mg O1 K 109.97(6) . . ?
C29 O2 C32 109.3(5) . . ?
C32A O2 C29A 105.8(7) . . ?
C32A O2 K 118.6(6) . . ?
C29 O2 K 133.4(2) . . ?
C32 O2 K 116.6(5) . . ?
C29A O2 K 135.5(3) . . ?
C33 O3 C36 104.73(18) . . ?
C33 O3 K 118.50(13) . . ?
C36 O3 K 135.60(15) . . ?
C1 N1 Si1 117.36(11) . . ?
C1 N1 Mg 118.86(10) . . ?
Si1 N1 Mg 123.65(8) . . ?
C15 N2 Si1 119.16(12) . . ?
C15 N2 Si2 118.65(12) . . ?
Si1 N2 Si2 122.16(8) . . ?
N1 C1 C6 121.86(15) . . ?
N1 C1 C2 120.97(15) . . ?
C6 C1 C2 117.15(16) . . ?
N1 C1 K 122.56(10) . 3_557 ?
C6 C1 K 72.81(9) . 3_557 ?
C2 C1 K 73.30(9) . 3_557 ?
C3 C2 C1 120.31(18) . . ?
C3 C2 C7 118.43(17) . . ?
C1 C2 C7 121.19(16) . . ?
C3 C2 K 71.78(11) . 3_557 ?
C1 C2 K 82.54(10) . 3_557 ?
C7 C2 K 113.59(11) . 3_557 ?
C4 C3 C2 121.56(19) . . ?
C4 C3 K 74.90(12) . 3_557 ?
C2 C3 K 83.71(11) . 3_557 ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
K C3 H3 112.3 3_557 . ?
C5 C4 C3 119.04(18) . . ?
C5 C4 K 78.86(12) . 3_557 ?
C3 C4 K 79.97(12) . 3_557 ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
K C4 H4 111.2 3_557 . ?
C4 C5 C6 121.80(19) . . ?
C4 C5 K 75.93(12) . 3_557 ?
C6 C5 K 84.09(11) . 3_557 ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
K C5 H5 110.8 3_557 . ?
C5 C6 C1 120.02(18) . . ?
C5 C6 C10 118.98(17) . . ?
C1 C6 C10 120.93(16) . . ?
C5 C6 K 71.16(11) . 3_557 ?
C1 C6 K 83.13(10) . 3_557 ?
C10 C6 K 113.53(11) . 3_557 ?
C2 C7 C9 113.32(19) . . ?
C2 C7 C8 110.18(16) . . ?
C9 C7 C8 110.08(18) . . ?
C2 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
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 C11 113.41(18) . . ?
C6 C10 C12 109.98(16) . . ?
C11 C10 C12 109.77(17) . . ?
C6 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
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 . . ?
C16 C15 C20 119.20(16) . . ?
C16 C15 N2 120.36(16) . . ?
C20 C15 N2 120.44(15) . . ?
C17 C16 C15 119.61(17) . . ?
C17 C16 C21 118.19(17) . . ?
C15 C16 C21 122.17(16) . . ?
C18 C17 C16 121.17(18) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 119.37(19) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 121.53(19) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C15 119.11(17) . . ?
C19 C20 C24 118.38(17) . . ?
C15 C20 C24 122.50(16) . . ?
C16 C21 C23 112.63(18) . . ?
C16 C21 C22 110.69(16) . . ?
C23 C21 C22 109.99(17) . . ?
C16 C21 H21 107.8 . . ?
C23 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C21 C22 H22C 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22C C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
H22C C22 H22A 109.5 . . ?
H22B C22 H22A 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23C C23 H23B 109.5 . . ?
C21 C23 H23A 109.5 . . ?
H23C C23 H23A 109.5 . . ?
H23B C23 H23A 109.5 . . ?
C20 C24 C26 111.47(19) . . ?
C20 C24 C25 111.99(18) . . ?
C26 C24 C25 109.72(19) . . ?
C20 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C24 C25 H25C 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C24 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
C24 C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
O3 C33 C34 106.4(2) . . ?
O3 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
O3 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
H33B C33 H33A 108.6 . . ?
C35 C34 C33 104.8(2) . . ?
C35 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
C35 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
H34B C34 H34A 108.9 . . ?
C34 C35 C36 104.3(2) . . ?
C34 C35 H35B 110.9 . . ?
C36 C35 H35B 110.9 . . ?
C34 C35 H35A 110.9 . . ?
C36 C35 H35A 110.9 . . ?
H35B C35 H35A 108.9 . . ?
O3 C36 C35 105.0(2) . . ?
O3 C36 H36B 110.7 . . ?
C35 C36 H36B 110.7 . . ?
O3 C36 H36A 110.7 . . ?
C35 C36 H36A 110.7 . . ?
H36B C36 H36A 108.8 . . ?
O2 C29 C30 106.3(5) . . ?
O2 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
O2 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C31 C30 C29 105.9(7) . . ?
C31 C30 H30A 110.5 . . ?
C29 C30 H30A 110.5 . . ?
C31 C30 H30B 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
C32 C31 C30 106.8(8) . . ?
C32 C31 H31A 110.4 . . ?
C30 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
C30 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C31 C32 O2 111.4(8) . . ?
C31 C32 H32A 109.3 . . ?
O2 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
O2 C32 H32B 109.3 . . ?
H32A C32 H32B 108 . . ?
C30A C29A O2 107.4(8) . . ?
C30A C29A H29C 110.2 . . ?
O2 C29A H29C 110.2 . . ?
C30A C29A H29D 110.2 . . ?
O2 C29A H29D 110.2 . . ?
H29C C29A H29D 108.5 . . ?
C29A C30A C31A 105.6(11) . . ?
C29A C30A H30C 110.6 . . ?
C31A C30A H30C 110.6 . . ?
C29A C30A H30D 110.6 . . ?
C31A C30A H30D 110.6 . . ?
H30C C30A H30D 108.7 . . ?
C32A C31A C30A 104.6(10) . . ?
C32A C31A H31C 110.8 . . ?
C30A C31A H31C 110.8 . . ?
C32A C31A H31D 110.8 . . ?
C30A C31A H31D 110.8 . . ?
H31C C31A H31D 108.9 . . ?
O2 C32A C31A 111.8(10) . . ?
O2 C32A H32C 109.3 . . ?
C31A C32A H32C 109.3 . . ?
O2 C32A H32D 109.3 . . ?
C31A C32A H32D 109.3 . . ?
H32C C32A H32D 107.9 . . ?
C2S C1S C6S 120 . . ?
C2S C1S H1S 120 . . ?
C6S C1S H1S 120 . . ?
C1S C2S C3S 120 . . ?
C1S C2S H2S 120 . . ?
C3S C2S H2S 120 . . ?
C4S C3S C2S 120 . . ?
C4S C3S H3S 120 . . ?
C2S C3S H3S 120 . . ?
C5S C4S C3S 120 . . ?
C5S C4S H4S 120 . . ?
C3S C4S H4S 120 . . ?
C4S C5S C6S 120 . . ?
C4S C5S H5S 120 . . ?
C6S C5S H5S 120 . . ?
C5S C6S C1S 120 . . ?
C5S C6S H6S 120 . . ?
C1S C6S H6S 120 . . ?
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 O1 2.5859(13) . ?
K O3 2.7028(16) . ?
K O2 2.7289(18) . ?
K C4 3.137(2) 3_557 ?
K C5 3.173(2) 3_557 ?
K C3 3.199(2) 3_557 ?
K C6 3.3349(18) 3_557 ?
K C2 3.3480(18) 3_557 ?
K C1 3.4658(16) 3_557 ?
K Si2 3.7028(6) . ?
K Mg 3.7102(7) . ?
Si1 N1 1.7122(14) . ?
Si1 N2 1.7516(15) . ?
Si1 C13 1.8783(19) . ?
Si1 C14 1.884(2) . ?
Si2 O1 1.5983(13) . ?
Si2 N2 1.7593(15) . ?
Si2 C27 1.866(2) . ?
Si2 C28 1.868(2) . ?
Si2 Mg 3.1321(7) . ?
Mg O1 1.9203(13) . ?
Mg N1 2.0493(15) . ?
Mg Mg 2.9393(11) 3_557 ?
O2 C32A 1.348(16) . ?
O2 C29 1.391(5) . ?
O2 C32 1.438(10) . ?
O2 C29A 1.499(9) . ?
O3 C33 1.429(3) . ?
O3 C36 1.438(3) . ?
N1 C1 1.408(2) . ?
N2 C15 1.436(2) . ?
C1 C6 1.423(2) . ?
C1 C2 1.430(2) . ?
C2 C3 1.397(3) . ?
C2 C7 1.514(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.95 . ?
C4 C5 1.377(3) . ?
C4 H4 0.95 . ?
C5 C6 1.404(3) . ?
C5 H5 0.95 . ?
C6 C10 1.516(3) . ?
C7 C9 1.530(3) . ?
C7 C8 1.533(3) . ?
C7 H7 1 . ?
C8 H8C 0.98 . ?
C8 H8B 0.98 . ?
C8 H8A 0.98 . ?
C9 H9C 0.98 . ?
C9 H9B 0.98 . ?
C9 H9A 0.98 . ?
C10 C11 1.533(3) . ?
C10 C12 1.537(3) . ?
C10 H10 1 . ?
C11 H11C 0.98 . ?
C11 H11B 0.98 . ?
C11 H11A 0.98 . ?
C12 H12C 0.98 . ?
C12 H12B 0.98 . ?
C12 H12A 0.98 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 C16 1.411(2) . ?
C15 C20 1.413(3) . ?
C16 C17 1.391(3) . ?
C16 C21 1.517(3) . ?
C17 C18 1.380(3) . ?
C17 H17 0.95 . ?
C18 C19 1.384(3) . ?
C18 H18 0.95 . ?
C19 C20 1.391(3) . ?
C19 H19 0.95 . ?
C20 C24 1.524(3) . ?
C21 C23 1.529(3) . ?
C21 C22 1.532(3) . ?
C21 H21 1 . ?
C22 H22C 0.98 . ?
C22 H22B 0.98 . ?
C22 H22A 0.98 . ?
C23 H23C 0.98 . ?
C23 H23B 0.98 . ?
C23 H23A 0.98 . ?
C24 C26 1.525(3) . ?
C24 C25 1.532(3) . ?
C24 H24 1 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C25 H25A 0.98 . ?
C26 H26C 0.98 . ?
C26 H26B 0.98 . ?
C26 H26A 0.98 . ?
C27 H27C 0.98 . ?
C27 H27B 0.98 . ?
C27 H27A 0.98 . ?
C28 H28C 0.98 . ?
C28 H28B 0.98 . ?
C28 H28A 0.98 . ?
C33 C34 1.522(4) . ?
C33 H33B 0.99 . ?
C33 H33A 0.99 . ?
C34 C35 1.498(4) . ?
C34 H34B 0.99 . ?
C34 H34A 0.99 . ?
C35 C36 1.513(4) . ?
C35 H35B 0.99 . ?
C35 H35A 0.99 . ?
C36 H36B 0.99 . ?
C36 H36A 0.99 . ?
C29 C30 1.544(12) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.474(11) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.397(15) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C29A C30A 1.411(16) . ?
C29A H29C 0.99 . ?
C29A H29D 0.99 . ?
C30A C31A 1.519(11) . ?
C30A H30C 0.99 . ?
C30A H30D 0.99 . ?
C31A C32A 1.445(18) . ?
C31A H31C 0.99 . ?
C31A H31D 0.99 . ?
C32A H32C 0.99 . ?
C32A H32D 0.99 . ?
C1S C2S 1.39 . ?
C1S C6S 1.39 . ?
C1S H1S 0.95 . ?
C2S C3S 1.39 . ?
C2S H2S 0.95 . ?
C3S C4S 1.39 . ?
C3S H3S 0.95 . ?
C4S C5S 1.39 . ?
C4S H4S 0.95 . ?
C5S C6S 1.39 . ?
C5S H5S 0.95 . ?
C6S H6S 0.95 . ?
