# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_jksha12

#--------------------------------------------------------
#--------------COMPOUND 1--------------------------------
#--------------------------------------------------------

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H78 K2 Mg2 Si6'
_chemical_formula_weight         806.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0299(13)
_cell_length_b                   10.6135(10)
_cell_length_c                   19.8180(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.260(9)
_cell_angle_gamma                90.00
_cell_volume                     2519.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    1711
_cell_measurement_theta_min      2.7849
_cell_measurement_theta_max      30.9322


_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_min  0.95873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12822
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         27.00
_reflns_number_total             5506
_reflns_number_gt                3596
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0265P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5506
_refine_ls_number_parameters     260
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_restrained_S_all      0.853
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.28468(3) 0.47455(4) 0.376302(18) 0.02769(11) Uani 1 1 d . . .
Mg1 Mg 0.50053(4) 0.14173(5) 0.51087(2) 0.01811(13) Uani 1 1 d . . .
C1 C 0.55383(15) 0.03465(16) 0.42121(8) 0.0195(4) Uani 1 1 d . . .
Si1 Si 0.59764(4) 0.14188(5) 0.35576(2) 0.02002(11) Uani 1 1 d . . .
C11 C 0.73804(15) 0.21193(19) 0.38027(9) 0.0384(5) Uani 1 1 d . A .
H11A H 0.7365 0.2577 0.4231 0.058 Uiso 1 1 calc R . .
H11B H 0.7574 0.2702 0.3448 0.058 Uiso 1 1 calc R . .
H11C H 0.7939 0.1446 0.3857 0.058 Uiso 1 1 calc R . .
C12 C 0.49788(16) 0.27535(18) 0.33730(9) 0.0375(5) Uani 1 1 d . A .
H12A H 0.4217 0.2423 0.3294 0.056 Uiso 1 1 calc R . .
H12B H 0.5172 0.3204 0.2968 0.056 Uiso 1 1 calc R . .
H12C H 0.5024 0.3333 0.3760 0.056 Uiso 1 1 calc R . .
C13 C 0.60778(15) 0.06309(17) 0.27143(8) 0.0303(4) Uani 1 1 d . A .
H13A H 0.6583 -0.0093 0.2773 0.045 Uiso 1 1 calc R . .
H13B H 0.6367 0.1233 0.2398 0.045 Uiso 1 1 calc R . .
H13C H 0.5336 0.0343 0.2533 0.045 Uiso 1 1 calc R . .
C2 C 0.35828(15) 0.27047(17) 0.48674(8) 0.0211(4) Uani 1 1 d . A .
Si2 Si 0.26014(4) 0.31820(5) 0.54676(2) 0.02435(12) Uani 1 1 d . . .
C21 C 0.15969(16) 0.19018(18) 0.56352(9) 0.0374(5) Uani 1 1 d . A .
H21A H 0.1170 0.1661 0.5210 0.056 Uiso 1 1 calc R . .
H21B H 0.1085 0.2204 0.5957 0.056 Uiso 1 1 calc R . .
H21C H 0.2009 0.1169 0.5827 0.056 Uiso 1 1 calc R . .
C22 C 0.16713(15) 0.45654(17) 0.51973(9) 0.0345(5) Uani 1 1 d . A .
H22A H 0.2134 0.5305 0.5126 0.052 Uiso 1 1 calc R . .
H22B H 0.1178 0.4750 0.5552 0.052 Uiso 1 1 calc R . .
H22C H 0.1221 0.4357 0.4775 0.052 Uiso 1 1 calc R . .
C23 C 0.33712(16) 0.36794(19) 0.62908(8) 0.0399(5) Uani 1 1 d . A .
H23A H 0.3769 0.2954 0.6502 0.060 Uiso 1 1 calc R . .
H23B H 0.2838 0.4002 0.6594 0.060 Uiso 1 1 calc R . .
H23C H 0.3908 0.4342 0.6206 0.060 Uiso 1 1 calc R . .
C3 C 0.62969(15) 0.25421(17) 0.57070(9) 0.0217(4) Uani 1 1 d . . .
Si3 Si 0.74937(4) 0.17831(4) 0.61619(2) 0.02267(12) Uani 1 1 d . . .
C31 C 0.82110(16) 0.07009(19) 0.56044(9) 0.0409(5) Uani 1 1 d . A .
H31A H 0.7691 0.0040 0.5432 0.061 Uiso 1 1 calc R . .
H31B H 0.8855 0.0316 0.5864 0.061 Uiso 1 1 calc R . .
H31C H 0.8464 0.1177 0.5223 0.061 Uiso 1 1 calc R . .
C32 C 0.86385(14) 0.28586(17) 0.65433(9) 0.0324(5) Uani 1 1 d . A .
H32A H 0.8882 0.3415 0.6191 0.049 Uiso 1 1 calc R . .
H32B H 0.9271 0.2351 0.6734 0.049 Uiso 1 1 calc R . .
H32C H 0.8355 0.3367 0.6903 0.049 Uiso 1 1 calc R . .
C33 C 0.70562(15) 0.08629(18) 0.69035(9) 0.0367(5) Uani 1 1 d . A .
H33A H 0.6553 0.1377 0.7152 0.055 Uiso 1 1 calc R . .
H33B H 0.7718 0.0639 0.7205 0.055 Uiso 1 1 calc R . .
H33C H 0.6670 0.0093 0.6740 0.055 Uiso 1 1 calc R . .
C41 C 0.1436(6) 0.2257(5) 0.3097(4) 0.0401(16) Uani 0.661(6) 1 d PD A 1
H41A H 0.1873 0.1520 0.3187 0.048 Uiso 0.661(6) 1 calc PR A 1
C42 C 0.1617(4) 0.3018(8) 0.2542(3) 0.0385(15) Uani 0.661(6) 1 d PD A 1
H42A H 0.2167 0.2793 0.2249 0.046 Uiso 0.661(6) 1 calc PR A 1
C43 C 0.0993(7) 0.4096(7) 0.2422(2) 0.0351(14) Uani 0.661(6) 1 d PD A 1
H43A H 0.1122 0.4624 0.2050 0.042 Uiso 0.661(6) 1 calc PR A 1
C44 C 0.0182(5) 0.4409(5) 0.2839(4) 0.0355(14) Uani 0.661(6) 1 d PD A 1
H44A H -0.0250 0.5151 0.2752 0.043 Uiso 0.661(6) 1 calc PR A 1
C45 C -0.0007(5) 0.3653(8) 0.3384(4) 0.0388(15) Uani 0.661(6) 1 d PD A 1
H45A H -0.0570 0.3874 0.3669 0.047 Uiso 0.661(6) 1 calc PR A 1
C46 C 0.0617(7) 0.2579(6) 0.3515(2) 0.0384(15) Uani 0.661(6) 1 d PD A 1
H46A H 0.0488 0.2061 0.3891 0.046 Uiso 0.661(6) 1 calc PR A 1
C41A C 0.1050(13) 0.2335(12) 0.3382(7) 0.0384(15) Uani 0.339(6) 1 d PD A 2
H41B H 0.1225 0.1641 0.3675 0.046 Uiso 0.339(6) 1 calc PR A 2
C42A C 0.1624(11) 0.2511(13) 0.2820(8) 0.0401(16) Uani 0.339(6) 1 d PD A 2
H42B H 0.2176 0.1925 0.2709 0.048 Uiso 0.339(6) 1 calc PR A 2
C43A C 0.1385(12) 0.3542(15) 0.2425(7) 0.0385(15) Uani 0.339(6) 1 d PD A 2
H43B H 0.1790 0.3693 0.2044 0.046 Uiso 0.339(6) 1 calc PR A 2
C44A C 0.0577(14) 0.4350(12) 0.2571(6) 0.0351(14) Uani 0.339(6) 1 d PD A 2
H44B H 0.0418 0.5062 0.2288 0.042 Uiso 0.339(6) 1 calc PR A 2
C45A C -0.0015(10) 0.4168(13) 0.3114(8) 0.0355(14) Uani 0.339(6) 1 d PD A 2
H45B H -0.0588 0.4739 0.3209 0.043 Uiso 0.339(6) 1 calc PR A 2
C46A C 0.0227(11) 0.3161(16) 0.3517(7) 0.0388(15) Uani 0.339(6) 1 d PD A 2
H46B H -0.0180 0.3025 0.3900 0.047 Uiso 0.339(6) 1 calc PR A 2
H1A H 0.5002(14) -0.0141(16) 0.3980(8) 0.033(5) Uiso 1 1 d . . .
H1B H 0.6152(14) -0.0141(16) 0.4296(8) 0.029(5) Uiso 1 1 d . . .
H2A H 0.3205(14) 0.2430(16) 0.4455(8) 0.038(5) Uiso 1 1 d . . .
H2B H 0.4039(13) 0.3400(15) 0.4783(7) 0.019(4) Uiso 1 1 d . . .
H3A H 0.6486(13) 0.3128(15) 0.5357(8) 0.026(5) Uiso 1 1 d . . .
H3B H 0.5865(15) 0.2931(17) 0.5969(8) 0.034(6) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

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
K1 C32 3.1350(18) 3_666 ?
K1 C2 3.1480(17) . ?
K1 C3 3.2020(18) 3_666 ?
K1 C42 3.279(5) . ?
K1 C42A 3.283(13) . ?
K1 C43A 3.302(12) . ?
K1 C41 3.345(5) . ?
K1 C43 3.381(4) . ?
K1 C41A 3.390(13) . ?
K1 C13 3.4384(17) 2_655 ?
K1 C44A 3.468(12) . ?
K1 C46 3.533(5) . ?
K1 H2A 2.828(17) . ?
K1 H2B 2.766(14) . ?
Mg1 C2 2.2077(17) . ?
Mg1 C3 2.2153(17) . ?
Mg1 C1 2.2513(18) . ?
Mg1 C1 2.4301(18) 3_656 ?
Mg1 Mg1 3.0391(11) 3_656 ?
C1 Si1 1.8388(17) . ?
C1 Mg1 2.4301(18) 3_656 ?
C1 H1A 0.917(16) . ?
C1 H1B 0.905(17) . ?
Si1 C11 1.8684(17) . ?
Si1 C12 1.8709(18) . ?
Si1 C13 1.8828(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C2 Si2 1.8229(18) . ?
C2 H2A 0.944(16) . ?
C2 H2B 0.944(16) . ?
Si2 C21 1.8682(19) . ?
Si2 C23 1.8763(16) . ?
Si2 C22 1.8934(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C3 Si3 1.8157(17) . ?
C3 K1 3.2020(18) 3_666 ?
C3 H3A 0.974(16) . ?
C3 H3B 0.872(18) . ?
Si3 C31 1.8599(19) . ?
Si3 C33 1.8795(19) . ?
Si3 C32 1.8921(17) . ?
Si3 K1 3.7115(7) 3_666 ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 C46 1.387(6) . ?
C41 C42 1.398(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.377(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.376(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.381(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.377(6) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C41A C46A 1.368(11) . ?
C41A C42A 1.376(11) . ?
C41A H41B 0.9500 . ?
C42A C43A 1.360(12) . ?
C42A H42B 0.9500 . ?
C43A C44A 1.347(11) . ?
C43A H43B 0.9500 . ?
C44A C45A 1.357(11) . ?
C44A H44B 0.9500 . ?
C45A C46A 1.349(12) . ?
C45A H45B 0.9500 . ?
C46A H46B 0.9500 . ?

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
C32 K1 C2 144.26(5) 3_666 . ?
C32 K1 C3 59.66(4) 3_666 3_666 ?
C2 K1 C3 109.21(5) . 3_666 ?
C32 K1 C42 95.74(17) 3_666 . ?
C2 K1 C42 101.98(18) . . ?
C3 K1 C42 148.72(18) 3_666 . ?
C32 K1 C42A 104.9(2) 3_666 . ?
C2 K1 C42A 89.0(3) . . ?
C3 K1 C42A 161.8(3) 3_666 . ?
C42 K1 C42A 13.47(19) . . ?
C32 K1 C43A 84.6(3) 3_666 . ?
C2 K1 C43A 112.8(3) . . ?
C3 K1 C43A 138.0(3) 3_666 . ?
C42 K1 C43A 11.41(19) . . ?
C42A K1 C43A 23.8(2) . . ?
C32 K1 C41 107.73(9) 3_666 . ?
C2 K1 C41 80.29(12) . . ?
C3 K1 C41 167.34(9) 3_666 . ?
C42 K1 C41 24.34(10) . . ?
C42A K1 C41 11.6(2) . . ?
C43A K1 C41 33.3(2) . . ?
C32 K1 C43 71.93(15) 3_666 . ?
C2 K1 C43 121.98(10) . . ?
C3 K1 C43 127.62(12) 3_666 . ?
C42 K1 C43 23.80(10) . . ?
C42A K1 C43 34.5(2) . . ?
C43A K1 C43 12.88(18) . . ?
C41 K1 C43 41.79(11) . . ?
C32 K1 C41A 103.2(3) 3_666 . ?
C2 K1 C41A 76.62(19) . . ?
C3 K1 C41A 158.6(3) 3_666 . ?
C42 K1 C41A 34.7(2) . . ?
C42A K1 C41A 23.7(2) . . ?
C43A K1 C41A 41.2(3) . . ?
C41 K1 C41A 13.06(17) . . ?
C43 K1 C41A 46.3(2) . . ?
C32 K1 C13 82.28(5) 3_666 2_655 ?
C2 K1 C13 132.55(5) . 2_655 ?
C3 K1 C13 84.19(5) 3_666 2_655 ?
C42 K1 C13 72.77(13) . 2_655 ?
C42A K1 C13 84.1(3) . 2_655 ?
C43A K1 C13 68.7(2) . 2_655 ?
C41 K1 C13 95.55(17) . 2_655 ?
C43 K1 C13 70.05(11) . 2_655 ?
C41A K1 C13 107.4(3) . 2_655 ?
C32 K1 C44A 64.4(2) 3_666 . ?
C2 K1 C44A 122.95(19) . . ?
C3 K1 C44A 122.8(2) 3_666 . ?
C42 K1 C44A 32.41(19) . . ?
C42A K1 C44A 40.6(3) . . ?
C43A K1 C44A 22.78(19) . . ?
C41 K1 C44A 45.3(2) . . ?
C43 K1 C44A 10.99(17) . . ?
C41A K1 C44A 46.4(3) . . ?
C13 K1 C44A 77.7(3) 2_655 . ?
C32 K1 C46 95.11(15) 3_666 . ?
C2 K1 C46 79.07(10) . . ?
C3 K1 C46 148.00(16) 3_666 . ?
C42 K1 C46 41.24(11) . . ?
C42A K1 C46 32.4(2) . . ?
C43A K1 C46 45.1(2) . . ?
C41 K1 C46 23.06(10) . . ?
C43 K1 C46 47.17(11) . . ?
C41A K1 C46 10.7(2) . . ?
C13 K1 C46 113.55(9) 2_655 . ?
C44A K1 C46 44.5(2) . . ?
C32 K1 H2A 149.1(4) 3_666 . ?
C2 K1 H2A 17.1(3) . . ?
C3 K1 H2A 126.3(3) 3_666 . ?
C42 K1 H2A 84.9(4) . . ?
C42A K1 H2A 71.9(4) . . ?
C43A K1 H2A 95.7(5) . . ?
C41 K1 H2A 63.5(4) . . ?
C43 K1 H2A 105.3(4) . . ?
C41A K1 H2A 61.2(4) . . ?
C13 K1 H2A 126.7(3) 2_655 . ?
C44A K1 H2A 107.5(4) . . ?
C46 K1 H2A 65.3(4) . . ?
C32 K1 H2B 144.0(3) 3_666 . ?
C2 K1 H2B 16.8(3) . . ?
C3 K1 H2B 95.4(3) 3_666 . ?
C42 K1 H2B 114.8(4) . . ?
C42A K1 H2B 102.6(4) . . ?
C43A K1 H2B 126.1(5) . . ?
C41 K1 H2B 95.2(4) . . ?
C43 K1 H2B 136.9(4) . . ?
C41A K1 H2B 92.9(4) . . ?
C13 K1 H2B 123.6(3) 2_655 . ?
C44A K1 H2B 139.3(4) . . ?
C46 K1 H2B 95.8(4) . . ?
H2A K1 H2B 31.9(4) . . ?
C2 Mg1 C3 105.91(7) . . ?
C2 Mg1 C1 114.37(7) . . ?
C3 Mg1 C1 117.25(8) . . ?
C2 Mg1 C1 110.74(7) . 3_656 ?
C3 Mg1 C1 109.26(6) . 3_656 ?
C1 Mg1 C1 99.14(6) . 3_656 ?
C2 Mg1 Mg1 126.08(6) . 3_656 ?
C3 Mg1 Mg1 127.08(5) . 3_656 ?
C1 Mg1 Mg1 52.14(5) . 3_656 ?
C1 Mg1 Mg1 47.00(4) 3_656 3_656 ?
Si1 C1 Mg1 111.41(8) . . ?
Si1 C1 Mg1 167.60(9) . 3_656 ?
Mg1 C1 Mg1 80.86(6) . 3_656 ?
Si1 C1 H1A 103.2(10) . . ?
Mg1 C1 H1A 116.2(11) . . ?
Mg1 C1 H1A 68.3(10) 3_656 . ?
Si1 C1 H1B 101.6(11) . . ?
Mg1 C1 H1B 115.5(10) . . ?
Mg1 C1 H1B 73.4(11) 3_656 . ?
H1A C1 H1B 107.2(15) . . ?
C1 Si1 C11 111.94(8) . . ?
C1 Si1 C12 112.73(9) . . ?
C11 Si1 C12 107.34(9) . . ?
C1 Si1 C13 113.41(8) . . ?
C11 Si1 C13 106.07(9) . . ?
C12 Si1 C13 104.79(8) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 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 . . ?
Si2 C2 Mg1 124.48(9) . . ?
Si2 C2 K1 96.01(7) . . ?
Mg1 C2 K1 137.69(8) . . ?
Si2 C2 H2A 111.2(11) . . ?
Mg1 C2 H2A 107.4(11) . . ?
K1 C2 H2A 61.8(10) . . ?
Si2 C2 H2B 108.7(10) . . ?
Mg1 C2 H2B 94.0(9) . . ?
K1 C2 H2B 58.0(9) . . ?
H2A C2 H2B 109.2(14) . . ?
C2 Si2 C21 112.46(9) . . ?
C2 Si2 C23 110.37(8) . . ?
C21 Si2 C23 109.01(9) . . ?
C2 Si2 C22 115.61(8) . . ?
C21 Si2 C22 103.84(9) . . ?
C23 Si2 C22 105.04(8) . . ?
C2 Si2 K1 55.49(5) . . ?
C21 Si2 K1 125.45(6) . . ?
C23 Si2 K1 125.30(7) . . ?
C22 Si2 K1 60.12(6) . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C3 Mg1 120.80(9) . . ?
Si3 C3 K1 91.11(6) . 3_666 ?
Mg1 C3 K1 148.08(7) . 3_666 ?
Si3 C3 H3A 114.3(9) . . ?
Mg1 C3 H3A 99.3(9) . . ?
K1 C3 H3A 64.5(9) 3_666 . ?
Si3 C3 H3B 113.7(11) . . ?
Mg1 C3 H3B 98.5(12) . . ?
K1 C3 H3B 64.5(12) 3_666 . ?
H3A C3 H3B 108.2(15) . . ?
C3 Si3 C31 111.65(8) . . ?
C3 Si3 C33 110.66(9) . . ?
C31 Si3 C33 108.79(9) . . ?
C3 Si3 C32 116.47(8) . . ?
C31 Si3 C32 104.45(9) . . ?
C33 Si3 C32 104.29(8) . . ?
C3 Si3 K1 59.61(6) . 3_666 ?
C31 Si3 K1 134.09(7) . 3_666 ?
C33 Si3 K1 116.40(7) . 3_666 ?
C32 Si3 K1 57.59(5) . 3_666 ?
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 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C46 C41 C42 119.9(4) . . ?
C46 C41 K1 86.1(3) . . ?
C42 C41 K1 75.2(3) . . ?
C46 C41 H41A 120.1 . . ?
C42 C41 H41A 120.1 . . ?
K1 C41 H41A 108.9 . . ?
C43 C42 C41 119.6(4) . . ?
C43 C42 K1 82.3(3) . . ?
C41 C42 K1 80.5(3) . . ?
C43 C42 H42A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
K1 C42 H42A 107.4 . . ?
C44 C43 C42 120.1(4) . . ?
C44 C43 K1 86.0(3) . . ?
C42 C43 K1 73.9(3) . . ?
C44 C43 H43A 119.9 . . ?
C42 C43 H43A 119.9 . . ?
K1 C43 H43A 110.3 . . ?
C43 C44 C45 120.4(4) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C46 C45 C44 120.2(5) . . ?
C46 C45 H45A 119.9 . . ?
C44 C45 H45A 119.9 . . ?
C45 C46 C41 119.7(4) . . ?
C45 C46 K1 83.2(3) . . ?
C41 C46 K1 70.9(3) . . ?
C45 C46 H46A 120.1 . . ?
C41 C46 H46A 120.1 . . ?
K1 C46 H46A 116.4 . . ?
C46A C41A C42A 119.8(11) . . ?
C46A C41A K1 86.0(8) . . ?
C42A C41A K1 73.8(8) . . ?
C46A C41A H41B 120.1 . . ?
C42A C41A H41B 120.1 . . ?
K1 C41A H41B 110.3 . . ?
C43A C42A C41A 118.7(11) . . ?
C43A C42A K1 78.9(8) . . ?
C41A C42A K1 82.5(8) . . ?
C43A C42A H42B 120.7 . . ?
C41A C42A H42B 120.7 . . ?
K1 C42A H42B 108.5 . . ?
C44A C43A C42A 120.5(11) . . ?
C44A C43A K1 85.6(8) . . ?
C42A C43A K1 77.3(8) . . ?
C44A C43A H43B 119.8 . . ?
C42A C43A H43B 119.8 . . ?
K1 C43A H43B 107.4 . . ?
C43A C44A C45A 121.4(11) . . ?
C43A C44A K1 71.6(7) . . ?
C45A C44A K1 85.1(8) . . ?
C43A C44A H44B 119.3 . . ?
C45A C44A H44B 119.3 . . ?
K1 C44A H44B 114.1 . . ?
C46A C45A C44A 118.8(11) . . ?
C46A C45A H45B 120.6 . . ?
C44A C45A H45B 120.6 . . ?
C45A C46A C41A 120.8(12) . . ?
C45A C46A H46B 119.6 . . ?
C41A C46A H46B 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Mg1 C1 Si1 60.32(11) . . . . ?
C3 Mg1 C1 Si1 -64.57(11) . . . . ?
C1 Mg1 C1 Si1 178.13(11) 3_656 . . . ?
Mg1 Mg1 C1 Si1 178.13(11) 3_656 . . . ?
C2 Mg1 C1 Mg1 -117.82(7) . . . 3_656 ?
C3 Mg1 C1 Mg1 117.30(7) . . . 3_656 ?
C1 Mg1 C1 Mg1 0.0 3_656 . . 3_656 ?
Mg1 C1 Si1 C11 74.81(11) . . . . ?
Mg1 C1 Si1 C11 -113.8(5) 3_656 . . . ?
Mg1 C1 Si1 C12 -46.33(11) . . . . ?
Mg1 C1 Si1 C12 125.1(5) 3_656 . . . ?
Mg1 C1 Si1 C13 -165.21(8) . . . . ?
Mg1 C1 Si1 C13 6.2(5) 3_656 . . . ?
C3 Mg1 C2 Si2 -76.15(13) . . . . ?
C1 Mg1 C2 Si2 153.17(10) . . . . ?
C1 Mg1 C2 Si2 42.19(13) 3_656 . . . ?
Mg1 Mg1 C2 Si2 93.41(11) 3_656 . . . ?
C3 Mg1 C2 K1 84.45(12) . . . . ?
C1 Mg1 C2 K1 -46.23(13) . . . . ?
C1 Mg1 C2 K1 -157.21(10) 3_656 . . . ?
Mg1 Mg1 C2 K1 -105.99(11) 3_656 . . . ?
C32 K1 C2 Si2 7.58(12) 3_666 . . . ?
C3 K1 C2 Si2 72.00(8) 3_666 . . . ?
C42 K1 C2 Si2 -110.45(11) . . . . ?
C42A K1 C2 Si2 -107.0(3) . . . . ?
C43A K1 C2 Si2 -106.6(3) . . . . ?
C41 K1 C2 Si2 -99.34(17) . . . . ?
C43 K1 C2 Si2 -96.4(2) . . . . ?
C41A K1 C2 Si2 -86.5(3) . . . . ?
C13 K1 C2 Si2 172.04(5) 2_655 . . . ?
C44A K1 C2 Si2 -83.4(4) . . . . ?
C46 K1 C2 Si2 -75.93(16) . . . . ?
C32 K1 C2 Mg1 -156.44(9) 3_666 . . . ?
C3 K1 C2 Mg1 -92.02(11) 3_666 . . . ?
C42 K1 C2 Mg1 85.53(14) . . . . ?
C42A K1 C2 Mg1 89.0(3) . . . . ?
C43A K1 C2 Mg1 89.4(3) . . . . ?
C41 K1 C2 Mg1 96.64(19) . . . . ?
C43 K1 C2 Mg1 99.6(2) . . . . ?
C41A K1 C2 Mg1 109.4(3) . . . . ?
C13 K1 C2 Mg1 8.02(14) 2_655 . . . ?
C44A K1 C2 Mg1 112.5(4) . . . . ?
C46 K1 C2 Mg1 120.05(18) . . . . ?
Mg1 C2 Si2 C21 -74.48(12) . . . . ?
K1 C2 Si2 C21 118.51(7) . . . . ?
Mg1 C2 Si2 C23 47.49(14) . . . . ?
K1 C2 Si2 C23 -119.52(8) . . . . ?
Mg1 C2 Si2 C22 166.50(10) . . . . ?
K1 C2 Si2 C22 -0.51(9) . . . . ?
Mg1 C2 Si2 K1 167.01(14) . . . . ?
C32 K1 Si2 C2 -175.09(8) 3_666 . . . ?
C3 K1 Si2 C2 -114.72(8) 3_666 . . . ?
C42 K1 Si2 C2 77.61(15) . . . . ?
C42A K1 Si2 C2 74.5(2) . . . . ?
C43A K1 Si2 C2 87.0(3) . . . . ?
C41 K1 Si2 C2 77.19(13) . . . . ?
C43 K1 Si2 C2 101.4(2) . . . . ?
C41A K1 Si2 C2 86.5(3) . . . . ?
C13 K1 Si2 C2 -17.77(12) 2_655 . . . ?
C44A K1 Si2 C2 112.4(3) . . . . ?
C46 K1 Si2 C2 97.14(18) . . . . ?
C32 K1 Si2 C21 90.34(9) 3_666 . . . ?
C2 K1 Si2 C21 -94.57(11) . . . . ?
C3 K1 Si2 C21 150.71(8) 3_666 . . . ?
C42 K1 Si2 C21 -16.96(15) . . . . ?
C42A K1 Si2 C21 -20.1(2) . . . . ?
C43A K1 Si2 C21 -7.6(3) . . . . ?
C41 K1 Si2 C21 -17.38(13) . . . . ?
C43 K1 Si2 C21 6.8(2) . . . . ?
C41A K1 Si2 C21 -8.0(3) . . . . ?
C13 K1 Si2 C21 -112.34(12) 2_655 . . . ?
C44A K1 Si2 C21 17.8(3) . . . . ?
C46 K1 Si2 C21 2.57(18) . . . . ?
C32 K1 Si2 C23 -83.33(9) 3_666 . . . ?
C2 K1 Si2 C23 91.76(10) . . . . ?
C3 K1 Si2 C23 -22.96(9) 3_666 . . . ?
C42 K1 Si2 C23 169.37(15) . . . . ?
C42A K1 Si2 C23 166.2(2) . . . . ?
C43A K1 Si2 C23 178.7(3) . . . . ?
C41 K1 Si2 C23 168.95(13) . . . . ?
C43 K1 Si2 C23 -166.9(2) . . . . ?
C41A K1 Si2 C23 178.3(3) . . . . ?
C13 K1 Si2 C23 73.99(13) 2_655 . . . ?
C44A K1 Si2 C23 -155.8(3) . . . . ?
C46 K1 Si2 C23 -171.10(18) . . . . ?
C32 K1 Si2 C22 4.38(7) 3_666 . . . ?
C2 K1 Si2 C22 179.47(10) . . . . ?
C3 K1 Si2 C22 64.75(7) 3_666 . . . ?
C42 K1 Si2 C22 -102.92(14) . . . . ?
C42A K1 Si2 C22 -106.1(2) . . . . ?
C43A K1 Si2 C22 -93.5(3) . . . . ?
C41 K1 Si2 C22 -103.34(13) . . . . ?
C43 K1 Si2 C22 -79.2(2) . . . . ?
C41A K1 Si2 C22 -94.0(3) . . . . ?
C13 K1 Si2 C22 161.70(11) 2_655 . . . ?
C44A K1 Si2 C22 -68.1(3) . . . . ?
C46 K1 Si2 C22 -83.39(18) . . . . ?
C2 Mg1 C3 Si3 167.16(11) . . . . ?
C1 Mg1 C3 Si3 -63.83(13) . . . . ?
C1 Mg1 C3 Si3 47.84(13) 3_656 . . . ?
Mg1 Mg1 C3 Si3 -2.26(15) 3_656 . . . ?
C2 Mg1 C3 K1 -11.42(18) . . . 3_666 ?
C1 Mg1 C3 K1 117.60(16) . . . 3_666 ?
C1 Mg1 C3 K1 -130.74(15) 3_656 . . 3_666 ?
Mg1 Mg1 C3 K1 179.16(12) 3_656 . . 3_666 ?
Mg1 C3 Si3 C31 51.33(14) . . . . ?
K1 C3 Si3 C31 -129.42(8) 3_666 . . . ?
Mg1 C3 Si3 C33 -69.99(13) . . . . ?
K1 C3 Si3 C33 109.25(8) 3_666 . . . ?
Mg1 C3 Si3 C32 171.17(10) . . . . ?
K1 C3 Si3 C32 -9.58(10) 3_666 . . . ?
Mg1 C3 Si3 K1 -179.25(14) . . . 3_666 ?
C32 K1 C41 C46 -59.2(5) 3_666 . . . ?
C2 K1 C41 C46 84.9(5) . . . . ?
C3 K1 C41 C46 -54.6(12) 3_666 . . . ?
C42 K1 C41 C46 -122.3(4) . . . . ?
C42A K1 C41 C46 -136.9(15) . . . . ?
C43A K1 C41 C46 -107.4(5) . . . . ?
C43 K1 C41 C46 -91.4(3) . . . . ?
C41A K1 C41 C46 12.4(10) . . . . ?
C13 K1 C41 C46 -142.8(4) 2_655 . . . ?
C44A K1 C41 C46 -76.2(4) . . . . ?
C32 K1 C41 C42 63.1(5) 3_666 . . . ?
C2 K1 C41 C42 -152.8(5) . . . . ?
C3 K1 C41 C42 67.7(12) 3_666 . . . ?
C42A K1 C41 C42 -14.6(12) . . . . ?
C43A K1 C41 C42 15.0(4) . . . . ?
C43 K1 C41 C42 30.9(2) . . . . ?
C41A K1 C41 C42 134.7(10) . . . . ?
C13 K1 C41 C42 -20.5(5) 2_655 . . . ?
C44A K1 C41 C42 46.1(3) . . . . ?
C46 K1 C41 C42 122.3(4) . . . . ?
C46 C41 C42 C43 1.1(7) . . . . ?
K1 C41 C42 C43 -75.4(4) . . . . ?
C46 C41 C42 K1 76.5(5) . . . . ?
C32 K1 C42 C43 0.6(5) 3_666 . . . ?
C2 K1 C42 C43 149.3(5) . . . . ?
C3 K1 C42 C43 -35.1(5) 3_666 . . . ?
C42A K1 C42 C43 134.4(11) . . . . ?
C43A K1 C42 C43 -12.4(12) . . . . ?
C41 K1 C42 C43 121.9(4) . . . . ?
C41A K1 C42 C43 105.5(5) . . . . ?
C13 K1 C42 C43 -79.5(5) 2_655 . . . ?
C44A K1 C42 C43 14.7(4) . . . . ?
C46 K1 C42 C43 91.8(3) . . . . ?
C32 K1 C42 C41 -121.3(5) 3_666 . . . ?
C2 K1 C42 C41 27.4(5) . . . . ?
C3 K1 C42 C41 -157.0(4) 3_666 . . . ?
C42A K1 C42 C41 12.5(11) . . . . ?
C43A K1 C42 C41 -134.3(15) . . . . ?
C43 K1 C42 C41 -121.9(4) . . . . ?
C41A K1 C42 C41 -16.4(4) . . . . ?
C13 K1 C42 C41 158.6(5) 2_655 . . . ?
C44A K1 C42 C41 -107.2(5) . . . . ?
C46 K1 C42 C41 -30.1(3) . . . . ?
C41 C42 C43 C44 -1.1(7) . . . . ?
K1 C42 C43 C44 -75.5(4) . . . . ?
C41 C42 C43 K1 74.4(4) . . . . ?
C32 K1 C43 C44 -56.5(4) 3_666 . . . ?
C2 K1 C43 C44 86.9(5) . . . . ?
C3 K1 C43 C44 -79.2(4) 3_666 . . . ?
C42 K1 C43 C44 122.9(4) . . . . ?
C42A K1 C43 C44 105.9(5) . . . . ?
C43A K1 C43 C44 133.9(11) . . . . ?
C41 K1 C43 C44 91.3(3) . . . . ?
C41A K1 C43 C44 73.6(4) . . . . ?
C13 K1 C43 C44 -144.7(5) 2_655 . . . ?
C44A K1 C43 C44 -11.6(11) . . . . ?
C46 K1 C43 C44 59.0(3) . . . . ?
C32 K1 C43 C42 -179.4(5) 3_666 . . . ?
C2 K1 C43 C42 -36.0(5) . . . . ?
C3 K1 C43 C42 157.8(4) 3_666 . . . ?
C42A K1 C43 C42 -17.1(4) . . . . ?
C43A K1 C43 C42 10.9(11) . . . . ?
C41 K1 C43 C42 -31.7(3) . . . . ?
C41A K1 C43 C42 -49.3(4) . . . . ?
C13 K1 C43 C42 92.4(5) 2_655 . . . ?
C44A K1 C43 C42 -134.5(14) . . . . ?
C46 K1 C43 C42 -63.9(3) . . . . ?
C42 C43 C44 C45 0.5(7) . . . . ?
K1 C43 C44 C45 -68.4(4) . . . . ?
C43 C44 C45 C46 0.2(7) . . . . ?
C44 C45 C46 C41 -0.2(8) . . . . ?
C44 C45 C46 K1 63.2(4) . . . . ?
C42 C41 C46 C45 -0.5(8) . . . . ?
K1 C41 C46 C45 70.0(5) . . . . ?
C42 C41 C46 K1 -70.4(4) . . . . ?
C32 K1 C46 C45 0.0(5) 3_666 . . . ?
C2 K1 C46 C45 144.4(5) . . . . ?
C3 K1 C46 C45 35.5(5) 3_666 . . . ?
C42 K1 C46 C45 -92.9(3) . . . . ?
C42A K1 C46 C45 -110.0(5) . . . . ?
C43A K1 C46 C45 -77.2(4) . . . . ?
C41 K1 C46 C45 -124.8(4) . . . . ?
C43 K1 C46 C45 -59.5(3) . . . . ?
C41A K1 C46 C45 -140.0(14) . . . . ?
C13 K1 C46 C45 -83.8(5) 2_655 . . . ?
C44A K1 C46 C45 -44.6(4) . . . . ?
C32 K1 C46 C41 124.8(4) 3_666 . . . ?
C2 K1 C46 C41 -90.9(5) . . . . ?
C3 K1 C46 C41 160.3(4) 3_666 . . . ?
C42 K1 C46 C41 31.9(2) . . . . ?
C42A K1 C46 C41 14.8(5) . . . . ?
C43A K1 C46 C41 47.6(4) . . . . ?
C43 K1 C46 C41 65.3(3) . . . . ?
C41A K1 C46 C41 -15.2(11) . . . . ?
C13 K1 C46 C41 41.0(5) 2_655 . . . ?
C44A K1 C46 C41 80.1(4) . . . . ?
C32 K1 C41A C46A -25.5(10) 3_666 . . . ?
C2 K1 C41A C46A 117.7(10) . . . . ?
C3 K1 C41A C46A 9.0(13) 3_666 . . . ?
C42 K1 C41A C46A -106.4(8) . . . . ?
C42A K1 C41A C46A -122.7(11) . . . . ?
C43A K1 C41A C46A -91.0(8) . . . . ?
C41 K1 C41A C46A -137.4(14) . . . . ?
C43 K1 C41A C46A -73.9(7) . . . . ?
C13 K1 C41A C46A -111.5(10) 2_655 . . . ?
C44A K1 C41A C46A -58.7(7) . . . . ?
C46 K1 C41A C46A 15.6(10) . . . . ?
C32 K1 C41A C42A 97.1(10) 3_666 . . . ?
C2 K1 C41A C42A -119.6(10) . . . . ?
C3 K1 C41A C42A 131.7(10) 3_666 . . . ?
C42 K1 C41A C42A 16.2(6) . . . . ?
C43A K1 C41A C42A 31.6(6) . . . . ?
C41 K1 C41A C42A -14.7(8) . . . . ?
C43 K1 C41A C42A 48.8(7) . . . . ?
C13 K1 C41A C42A 11.2(10) 2_655 . . . ?
C44A K1 C41A C42A 64.0(7) . . . . ?
C46 K1 C41A C42A 138.2(18) . . . . ?
C46A C41A C42A C43A 3(2) . . . . ?
K1 C41A C42A C43A -72.9(13) . . . . ?
C46A C41A C42A K1 75.5(13) . . . . ?
C32 K1 C42A C43A 32.4(11) 3_666 . . . ?
C2 K1 C42A C43A 179.0(10) . . . . ?
C3 K1 C42A C43A 2.0(17) 3_666 . . . ?
C42 K1 C42A C43A -15.6(8) . . . . ?
C41 K1 C42A C43A 137.9(19) . . . . ?
C43 K1 C42A C43A 15.0(6) . . . . ?
C41A K1 C42A C43A 121.3(11) . . . . ?
C13 K1 C42A C43A -48.0(10) 2_655 . . . ?
C44A K1 C42A C43A 30.1(6) . . . . ?
C46 K1 C42A C43A 108.0(9) . . . . ?
C32 K1 C42A C41A -88.9(10) 3_666 . . . ?
C2 K1 C42A C41A 57.7(10) . . . . ?
C3 K1 C42A C41A -119.3(14) 3_666 . . . ?
C42 K1 C42A C41A -136.8(14) . . . . ?
C43A K1 C42A C41A -121.3(11) . . . . ?
C41 K1 C42A C41A 16.6(10) . . . . ?
C43 K1 C42A C41A -106.3(8) . . . . ?
C13 K1 C42A C41A -169.3(10) 2_655 . . . ?
C44A K1 C42A C41A -91.2(8) . . . . ?
C46 K1 C42A C41A -13.3(6) . . . . ?
C41A C42A C43A C44A -2(2) . . . . ?
K1 C42A C43A C44A -77.0(13) . . . . ?
C41A C42A C43A K1 74.9(13) . . . . ?
C32 K1 C43A C44A -26.1(9) 3_666 . . . ?
C2 K1 C43A C44A 121.5(10) . . . . ?
C3 K1 C43A C44A -56.5(10) 3_666 . . . ?
C42 K1 C43A C44A 141.0(19) . . . . ?
C42A K1 C43A C44A 122.6(11) . . . . ?
C41 K1 C43A C44A 108.4(9) . . . . ?
C43 K1 C43A C44A -16.2(8) . . . . ?
C41A K1 C43A C44A 91.1(8) . . . . ?
C13 K1 C43A C44A -109.9(10) 2_655 . . . ?
C46 K1 C43A C44A 76.6(7) . . . . ?
C32 K1 C43A C42A -148.7(10) 3_666 . . . ?
C2 K1 C43A C42A -1.1(11) . . . . ?
C3 K1 C43A C42A -179.1(8) 3_666 . . . ?
C42 K1 C43A C42A 18.4(11) . . . . ?
C41 K1 C43A C42A -14.2(7) . . . . ?
C43 K1 C43A C42A -138.8(15) . . . . ?
C41A K1 C43A C42A -31.5(6) . . . . ?
C13 K1 C43A C42A 127.5(11) 2_655 . . . ?
C44A K1 C43A C42A -122.6(11) . . . . ?
C46 K1 C43A C42A -46.0(7) . . . . ?
C42A C43A C44A C45A 0(2) . . . . ?
K1 C43A C44A C45A -72.1(13) . . . . ?
C42A C43A C44A K1 72.5(13) . . . . ?
C32 K1 C44A C43A 150.9(11) 3_666 . . . ?
C2 K1 C44A C43A -69.4(11) . . . . ?
C3 K1 C44A C43A 138.4(8) 3_666 . . . ?
C42 K1 C44A C43A -13.4(7) . . . . ?
C42A K1 C44A C43A -31.5(7) . . . . ?
C41 K1 C44A C43A -47.1(7) . . . . ?
C43 K1 C44A C43A 19.0(10) . . . . ?
C41A K1 C44A C43A -65.3(7) . . . . ?
C13 K1 C44A C43A 63.7(10) 2_655 . . . ?
C46 K1 C44A C43A -80.0(7) . . . . ?
C32 K1 C44A C45A -83.7(10) 3_666 . . . ?
C2 K1 C44A C45A 56.0(11) . . . . ?
C3 K1 C44A C45A -96.2(8) 3_666 . . . ?
C42 K1 C44A C45A 112.0(9) . . . . ?
C42A K1 C44A C45A 93.9(8) . . . . ?
C43A K1 C44A C45A 125.4(12) . . . . ?
C41 K1 C44A C45A 78.3(7) . . . . ?
C43 K1 C44A C45A 144.4(18) . . . . ?
C41A K1 C44A C45A 60.1(7) . . . . ?
C13 K1 C44A C45A -170.9(10) 2_655 . . . ?
C46 K1 C44A C45A 45.4(7) . . . . ?
C43A C44A C45A C46A 1(2) . . . . ?
K1 C44A C45A C46A -64.2(13) . . . . ?
C44A C45A C46A C41A 0(2) . . . . ?
C42A C41A C46A C45A -2(2) . . . . ?
K1 C41A C46A C45A 67.2(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.049
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1010341'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_jksha21

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H90 K2 Mg N6 Si4'
_chemical_formula_weight         797.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.2327(4)
_cell_length_b                   17.0823(5)
_cell_length_c                   25.0444(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5233.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11114
_cell_measurement_theta_min      2.7102
_cell_measurement_theta_max      30.4274


_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.06

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_min  0.96493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40219
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.1182
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         29.00
_reflns_number_total             13880
_reflns_number_gt                8778
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0188P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(2)
_refine_ls_number_reflns         13880
_refine_ls_number_parameters     495
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0548
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_restrained_S_all      0.805
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.26611(3) -0.04735(2) 1.022182(17) 0.02552(11) Uani 1 1 d . . .
K2 K 0.72530(4) 0.02423(2) 0.853530(17) 0.02666(11) Uani 1 1 d . . .
Mg1 Mg 0.49198(5) -0.00173(3) 0.93528(3) 0.01822(14) Uani 1 1 d . A .
C1 C 0.50442(16) 0.09692(10) 0.87464(8) 0.0221(5) Uani 1 1 d . A .
H1A H 0.5586 0.1355 0.8877 0.027 Uiso 1 1 calc R . .
H1B H 0.5325 0.0751 0.8407 0.027 Uiso 1 1 calc R . .
Si1 Si 0.37640(5) 0.14772(3) 0.86119(2) 0.02664(14) Uani 1 1 d . . .
C11 C 0.3950(2) 0.25247(12) 0.83815(11) 0.0598(8) Uani 1 1 d . A .
H11A H 0.4314 0.2827 0.8663 0.090 Uiso 1 1 calc R . .
H11B H 0.3234 0.2756 0.8305 0.090 Uiso 1 1 calc R . .
H11C H 0.4399 0.2533 0.8057 0.090 Uiso 1 1 calc R . .
C12 C 0.28008(17) 0.15276(10) 0.91898(8) 0.0322(5) Uani 1 1 d . A .
H12A H 0.3130 0.1839 0.9476 0.048 Uiso 1 1 calc R . .
H12B H 0.2652 0.0997 0.9320 0.048 Uiso 1 1 calc R . .
H12C H 0.2115 0.1773 0.9076 0.048 Uiso 1 1 calc R . .
C13 C 0.29792(19) 0.09720(14) 0.80696(9) 0.0497(7) Uani 1 1 d . A .
H13A H 0.2726 0.0461 0.8198 0.074 Uiso 1 1 calc R . .
H13B H 0.3453 0.0898 0.7758 0.074 Uiso 1 1 calc R . .
H13C H 0.2348 0.1293 0.7969 0.074 Uiso 1 1 calc R . .
C2 C 0.46513(15) 0.05529(10) 1.01522(7) 0.0205(5) Uani 1 1 d . A .
H2A H 0.3897 0.0763 1.0161 0.025 Uiso 1 1 calc R . .
H2B H 0.4703 0.0144 1.0431 0.025 Uiso 1 1 calc R . .
Si2 Si 0.55886(5) 0.13413(3) 1.03249(2) 0.02348(14) Uani 1 1 d . . .
C21 C 0.58578(19) 0.14139(12) 1.10625(8) 0.0428(7) Uani 1 1 d . A .
H21A H 0.6183 0.0924 1.1189 0.064 Uiso 1 1 calc R . .
H21B H 0.5168 0.1508 1.1251 0.064 Uiso 1 1 calc R . .
H21C H 0.6363 0.1848 1.1132 0.064 Uiso 1 1 calc R . .
C22 C 0.69760(17) 0.12509(12) 1.00162(10) 0.0450(7) Uani 1 1 d . A .
H22A H 0.7298 0.0746 1.0114 0.067 Uiso 1 1 calc R . .
H22B H 0.7445 0.1675 1.0146 0.067 Uiso 1 1 calc R . .
H22C H 0.6911 0.1285 0.9627 0.067 Uiso 1 1 calc R . .
C23 C 0.50426(18) 0.23232(10) 1.01138(9) 0.0334(6) Uani 1 1 d . A .
H23A H 0.4959 0.2334 0.9725 0.050 Uiso 1 1 calc R . .
H23B H 0.5554 0.2734 1.0224 0.050 Uiso 1 1 calc R . .
H23C H 0.4331 0.2413 1.0283 0.050 Uiso 1 1 calc R . .
C3 C 0.35359(16) -0.08080(10) 0.90976(8) 0.0247(5) Uani 1 1 d . A .
H3A H 0.3369 -0.1167 0.9397 0.030 Uiso 1 1 calc R . .
H3B H 0.2880 -0.0480 0.9038 0.030 Uiso 1 1 calc R . .
Si3 Si 0.37622(5) -0.13949(3) 0.85005(2) 0.02929(15) Uani 1 1 d . . .
C31 C 0.4376(2) -0.23692(11) 0.86752(9) 0.0430(7) Uani 1 1 d . A .
H31A H 0.3867 -0.2663 0.8901 0.064 Uiso 1 1 calc R . .
H31B H 0.5064 -0.2288 0.8868 0.064 Uiso 1 1 calc R . .
H31C H 0.4519 -0.2665 0.8347 0.064 Uiso 1 1 calc R . .
C32 C 0.24847(19) -0.15861(12) 0.80992(9) 0.0520(7) Uani 1 1 d . A .
H32A H 0.2119 -0.1088 0.8022 0.078 Uiso 1 1 calc R . .
H32B H 0.1991 -0.1924 0.8304 0.078 Uiso 1 1 calc R . .
H32C H 0.2680 -0.1845 0.7763 0.078 Uiso 1 1 calc R . .
C33 C 0.47262(18) -0.09441(12) 0.80094(8) 0.0396(6) Uani 1 1 d . A .
H33A H 0.4453 -0.0428 0.7903 0.059 Uiso 1 1 calc R . .
H33B H 0.4782 -0.1281 0.7694 0.059 Uiso 1 1 calc R . .
H33C H 0.5449 -0.0888 0.8174 0.059 Uiso 1 1 calc R . .
C4 C 0.64475(15) -0.07695(10) 0.94328(8) 0.0198(5) Uani 1 1 d . A .
H4A H 0.6536 -0.1082 0.9103 0.024 Uiso 1 1 calc R . .
H4B H 0.7091 -0.0421 0.9464 0.024 Uiso 1 1 calc R . .
Si4 Si 0.64333(4) -0.14334(3) 1.00032(2) 0.02289(13) Uani 1 1 d . . .
C41 C 0.70423(18) -0.09702(11) 1.06150(8) 0.0369(6) Uani 1 1 d . A .
H41A H 0.6638 -0.0492 1.0703 0.055 Uiso 1 1 calc R . .
H41B H 0.7810 -0.0840 1.0547 0.055 Uiso 1 1 calc R . .
H41C H 0.6997 -0.1337 1.0915 0.055 Uiso 1 1 calc R . .
C42 C 0.71848(18) -0.23827(10) 0.98838(9) 0.0363(6) Uani 1 1 d . A .
H42A H 0.6829 -0.2672 0.9594 0.054 Uiso 1 1 calc R . .
H42B H 0.7172 -0.2699 1.0210 0.054 Uiso 1 1 calc R . .
H42C H 0.7944 -0.2270 0.9785 0.054 Uiso 1 1 calc R . .
C43 C 0.50341(16) -0.17519(10) 1.02214(9) 0.0312(5) Uani 1 1 d . A .
H43A H 0.4616 -0.1295 1.0340 0.047 Uiso 1 1 calc R . .
H43B H 0.5100 -0.2126 1.0517 0.047 Uiso 1 1 calc R . .
H43C H 0.4656 -0.2002 0.9921 0.047 Uiso 1 1 calc R . .
N51 N 0.0502(4) -0.0298(2) 0.98271(12) 0.0347(8) Uani 0.842(2) 1 d PU A 1
C511 C 0.0002(7) -0.1040(3) 0.99717(18) 0.0581(14) Uani 0.842(2) 1 d PU A 1
H51A H 0.0397 -0.1469 0.9798 0.087 Uiso 0.842(2) 1 calc PR A 1
H51B H -0.0763 -0.1043 0.9854 0.087 Uiso 0.842(2) 1 calc PR A 1
H51C H 0.0032 -0.1107 1.0360 0.087 Uiso 0.842(2) 1 calc PR A 1
C512 C 0.0463(3) -0.0221(2) 0.92511(13) 0.0715(12) Uani 0.842(2) 1 d PU A 1
H51D H 0.0827 0.0265 0.9144 0.107 Uiso 0.842(2) 1 calc PR A 1
H51E H -0.0301 -0.0209 0.9133 0.107 Uiso 0.842(2) 1 calc PR A 1
H51F H 0.0835 -0.0668 0.9086 0.107 Uiso 0.842(2) 1 calc PR A 1
C513 C -0.0053(2) 0.03517(16) 1.00789(14) 0.0526(9) Uani 0.842(2) 1 d PU A 1
H51M H -0.0844 0.0309 0.9998 0.063 Uiso 0.842(2) 1 calc PR A 1
H51N H 0.0213 0.0843 0.9915 0.063 Uiso 0.842(2) 1 calc PR A 1
N52 N 0.1200(5) 0.0448(3) 1.0851(5) 0.0389(8) Uani 0.842(2) 1 d PU A 1
C521 C 0.0076(4) 0.0413(3) 1.0653(3) 0.0628(11) Uani 0.842(2) 1 d PU A 1
H52G H -0.0289 -0.0042 1.0821 0.075 Uiso 0.842(2) 1 calc PR A 1
H52H H -0.0311 0.0890 1.0775 0.075 Uiso 0.842(2) 1 calc PR A 1
C522 C 0.1708(4) 0.11977(19) 1.07253(16) 0.0422(10) Uani 0.842(2) 1 d PU A 1
H52A H 0.2461 0.1202 1.0859 0.063 Uiso 0.842(2) 1 calc PR A 1
H52B H 0.1293 0.1620 1.0895 0.063 Uiso 0.842(2) 1 calc PR A 1
H52C H 0.1711 0.1275 1.0337 0.063 Uiso 0.842(2) 1 calc PR A 1
C523 C 0.1271(2) 0.03044(14) 1.14254(10) 0.0511(7) Uani 1 1 d DU . .
H52I H 0.0771 -0.0131 1.1517 0.061 Uiso 1 1 calc R A 1
H52J H 0.1011 0.0777 1.1616 0.061 Uiso 1 1 calc R A 1
N51A N 0.041(2) -0.0364(14) 0.9984(7) 0.0347(8) Uani 0.158(2) 1 d PD A 2
C514 C 0.008(4) -0.1133(16) 0.9782(13) 0.0581(14) Uani 0.158(2) 1 d PD A 2
H51G H 0.0028 -0.1504 1.0079 0.087 Uiso 0.158(2) 1 calc PR A 2
H51H H 0.0614 -0.1321 0.9522 0.087 Uiso 0.158(2) 1 calc PR A 2
H51I H -0.0640 -0.1087 0.9609 0.087 Uiso 0.158(2) 1 calc PR A 2
C515 C 0.0255(18) 0.0151(14) 0.9520(8) 0.0715(12) Uani 0.158(2) 1 d PD A 2
H51J H 0.0729 -0.0020 0.9227 0.107 Uiso 0.158(2) 1 calc PR A 2
H51K H 0.0439 0.0691 0.9619 0.107 Uiso 0.158(2) 1 calc PR A 2
H51L H -0.0510 0.0127 0.9405 0.107 Uiso 0.158(2) 1 calc PR A 2
C516 C -0.0242(12) -0.0085(9) 1.0437(8) 0.0526(9) Uani 0.158(2) 1 d PD A 2
H51O H -0.0290 -0.0511 1.0704 0.063 Uiso 0.158(2) 1 calc PR A 2
H51P H -0.0992 0.0023 1.0309 0.063 Uiso 0.158(2) 1 calc PR A 2
N52A N 0.134(3) 0.0588(17) 1.087(3) 0.0389(8) Uani 0.158(2) 1 d PD A 2
C524 C 0.019(3) 0.0642(17) 1.0712(18) 0.0628(11) Uani 0.158(2) 1 d PD A 2
H52K H 0.0100 0.1094 1.0468 0.075 Uiso 0.158(2) 1 calc PR A 2
H52L H -0.0255 0.0743 1.1034 0.075 Uiso 0.158(2) 1 calc PR A 2
C525 C 0.179(3) 0.1389(14) 1.0868(10) 0.0422(10) Uani 0.158(2) 1 d PD A 2
H52D H 0.2535 0.1383 1.1010 0.063 Uiso 0.158(2) 1 calc PR A 2
H52E H 0.1330 0.1726 1.1092 0.063 Uiso 0.158(2) 1 calc PR A 2
H52F H 0.1798 0.1592 1.0502 0.063 Uiso 0.158(2) 1 calc PR A 2
N53 N 0.29209(17) -0.05554(11) 1.13647(7) 0.0451(5) Uani 1 1 d U A .
C531 C 0.2329(3) -0.12830(12) 1.14542(9) 0.0683(9) Uani 1 1 d U A .
H53A H 0.1583 -0.1233 1.1315 0.102 Uiso 1 1 calc R . .
H53B H 0.2301 -0.1394 1.1838 0.102 Uiso 1 1 calc R . .
H53C H 0.2704 -0.1712 1.1270 0.102 Uiso 1 1 calc R . .
C532 C 0.4039(2) -0.06247(18) 1.15602(11) 0.0811(10) Uani 1 1 d U . .
H53D H 0.4400 -0.1066 1.1383 0.122 Uiso 1 1 calc R A .
H53E H 0.4029 -0.0713 1.1947 0.122 Uiso 1 1 calc R . .
H53F H 0.4439 -0.0141 1.1482 0.122 Uiso 1 1 calc R . .
C533 C 0.2396(2) 0.01053(13) 1.16256(9) 0.0495(7) Uani 1 1 d DU A .
H53G H 0.2869 0.0571 1.1581 0.059 Uiso 1 1 calc R . .
H53H H 0.2348 -0.0007 1.2013 0.059 Uiso 1 1 calc R . .
N61 N 0.8276(3) -0.0945(2) 0.78970(12) 0.0373(7) Uani 0.842(2) 1 d PU A 2
C611 C 0.7973(3) -0.1717(2) 0.80982(19) 0.0618(14) Uani 0.842(2) 1 d PU A 2
H61A H 0.8291 -0.1793 0.8454 0.093 Uiso 0.842(2) 1 calc PR A 2
H61B H 0.8250 -0.2121 0.7855 0.093 Uiso 0.842(2) 1 calc PR A 2
H61C H 0.7175 -0.1755 0.8121 0.093 Uiso 0.842(2) 1 calc PR A 2
C612 C 0.9481(3) -0.08917(18) 0.78878(15) 0.0692(11) Uani 0.842(2) 1 d PU A 2
H61D H 0.9699 -0.0377 0.7751 0.104 Uiso 0.842(2) 1 calc PR A 2
H61E H 0.9777 -0.1302 0.7655 0.104 Uiso 0.842(2) 1 calc PR A 2
H61F H 0.9766 -0.0960 0.8250 0.104 Uiso 0.842(2) 1 calc PR A 2
C613 C 0.7815(3) -0.08408(15) 0.73627(11) 0.0358(7) Uani 0.842(2) 1 d PU A 2
H61M H 0.7022 -0.0956 0.7375 0.043 Uiso 0.842(2) 1 calc PR A 2
H61N H 0.8160 -0.1221 0.7116 0.043 Uiso 0.842(2) 1 calc PR A 2
N62 N 0.7301(4) 0.05784(15) 0.7407(3) 0.0301(8) Uani 0.842(2) 1 d PU A 2
C621 C 0.7982(3) -0.00127(15) 0.71429(11) 0.0368(8) Uani 0.842(2) 1 d PU A 2
H62G H 0.8761 0.0134 0.7185 0.044 Uiso 0.842(2) 1 calc PR A 2
H62H H 0.7814 -0.0013 0.6756 0.044 Uiso 0.842(2) 1 calc PR A 2
C622 C 0.6199(7) 0.0584(4) 0.7191(5) 0.0436(13) Uani 0.842(2) 1 d PU A 2
H62A H 0.5869 0.0066 0.7235 0.065 Uiso 0.842(2) 1 calc PR A 2
H62B H 0.6226 0.0717 0.6810 0.065 Uiso 0.842(2) 1 calc PR A 2
H62C H 0.5758 0.0974 0.7381 0.065 Uiso 0.842(2) 1 calc PR A 2
C623 C 0.7723(3) 0.13755(15) 0.73281(10) 0.0361(7) Uani 0.842(2) 1 d PU A 2
H62I H 0.7158 0.1755 0.7443 0.043 Uiso 0.842(2) 1 calc PR A 2
H62J H 0.7856 0.1459 0.6942 0.043 Uiso 0.842(2) 1 calc PR A 2
N63 N 0.8624(4) 0.1529(2) 0.82023(10) 0.0318(7) Uani 0.842(2) 1 d PU A 2
C631 C 0.7972(3) 0.2191(2) 0.83955(12) 0.0475(10) Uani 0.842(2) 1 d PU A 2
H63A H 0.7896 0.2156 0.8784 0.071 Uiso 0.842(2) 1 calc PR A 2
H63B H 0.7246 0.2176 0.8230 0.071 Uiso 0.842(2) 1 calc PR A 2
H63C H 0.8337 0.2682 0.8302 0.071 Uiso 0.842(2) 1 calc PR A 2
C632 C 0.9695(3) 0.15825(19) 0.84659(16) 0.0530(11) Uani 0.842(2) 1 d PU A 2
H63D H 0.9595 0.1575 0.8854 0.080 Uiso 0.842(2) 1 calc PR A 2
H63E H 1.0055 0.2071 0.8361 0.080 Uiso 0.842(2) 1 calc PR A 2
H63F H 1.0150 0.1137 0.8358 0.080 Uiso 0.842(2) 1 calc PR A 2
C633 C 0.8758(2) 0.15395(17) 0.76273(12) 0.0363(8) Uani 0.842(2) 1 d PU A 2
H63M H 0.9313 0.1144 0.7526 0.044 Uiso 0.842(2) 1 calc PR A 2
H63N H 0.9038 0.2059 0.7519 0.044 Uiso 0.842(2) 1 calc PR A 2
N61A N 0.8208(15) -0.1077(13) 0.8039(7) 0.0373(7) Uani 0.158(2) 1 d PD A 4
C614 C 0.748(2) -0.1757(14) 0.7978(13) 0.0618(14) Uani 0.158(2) 1 d PD A 4
H61G H 0.6832 -0.1604 0.7774 0.093 Uiso 0.158(2) 1 calc PR A 4
H61H H 0.7261 -0.1946 0.8331 0.093 Uiso 0.158(2) 1 calc PR A 4
H61I H 0.7870 -0.2174 0.7788 0.093 Uiso 0.158(2) 1 calc PR A 4
C615 C 0.9235(14) -0.1315(10) 0.8300(8) 0.0692(11) Uani 0.158(2) 1 d PD A 4
H61J H 0.9093 -0.1437 0.8676 0.104 Uiso 0.158(2) 1 calc PR A 4
H61K H 0.9767 -0.0888 0.8277 0.104 Uiso 0.158(2) 1 calc PR A 4
H61L H 0.9528 -0.1780 0.8121 0.104 Uiso 0.158(2) 1 calc PR A 4
C616 C 0.8475(14) -0.0862(9) 0.7490(7) 0.0358(7) Uani 0.158(2) 1 d PD A 4
H61O H 0.8548 -0.1351 0.7282 0.043 Uiso 0.158(2) 1 calc PR A 4
H61P H 0.9202 -0.0606 0.7493 0.043 Uiso 0.158(2) 1 calc PR A 4
N62A N 0.733(2) 0.0413(10) 0.7434(16) 0.0301(8) Uani 0.158(2) 1 d PD A 4
C624 C 0.7693(14) -0.0329(10) 0.7194(7) 0.0368(8) Uani 0.158(2) 1 d PD A 4
H62K H 0.8037 -0.0200 0.6847 0.044 Uiso 0.158(2) 1 calc PR A 4
H62L H 0.7029 -0.0639 0.7114 0.044 Uiso 0.158(2) 1 calc PR A 4
C625 C 0.623(4) 0.042(3) 0.719(3) 0.0436(13) Uani 0.158(2) 1 d PD A 4
H62D H 0.5808 -0.0021 0.7332 0.065 Uiso 0.158(2) 1 calc PR A 4
H62E H 0.6298 0.0377 0.6805 0.065 Uiso 0.158(2) 1 calc PR A 4
H62F H 0.5865 0.0913 0.7284 0.065 Uiso 0.158(2) 1 calc PR A 4
C626 C 0.8134(16) 0.1043(8) 0.7352(6) 0.0361(7) Uani 0.158(2) 1 d PD A 4
H62M H 0.7909 0.1334 0.7029 0.043 Uiso 0.158(2) 1 calc PR A 4
H62N H 0.8842 0.0790 0.7269 0.043 Uiso 0.158(2) 1 calc PR A 4
N63A N 0.862(2) 0.1490(15) 0.8348(7) 0.0318(7) Uani 0.158(2) 1 d PD A 4
C634 C 0.8189(19) 0.2169(13) 0.8638(7) 0.0475(10) Uani 0.158(2) 1 d PD A 4
H63G H 0.7415 0.2239 0.8548 0.071 Uiso 0.158(2) 1 calc PR A 4
H63H H 0.8598 0.2639 0.8536 0.071 Uiso 0.158(2) 1 calc PR A 4
H63I H 0.8263 0.2082 0.9023 0.071 Uiso 0.158(2) 1 calc PR A 4
C635 C 0.981(2) 0.1362(13) 0.8297(11) 0.0530(11) Uani 0.158(2) 1 d PD A 4
H63J H 1.0109 0.1212 0.8645 0.080 Uiso 0.158(2) 1 calc PR A 4
H63K H 1.0158 0.1845 0.8174 0.080 Uiso 0.158(2) 1 calc PR A 4
H63L H 0.9942 0.0942 0.8038 0.080 Uiso 0.158(2) 1 calc PR A 4
C636 C 0.8349(16) 0.1649(10) 0.7790(7) 0.0363(8) Uani 0.158(2) 1 d PD A 4
H63O H 0.8946 0.1984 0.7653 0.044 Uiso 0.158(2) 1 calc PR A 4
H63P H 0.7688 0.1983 0.7801 0.044 Uiso 0.158(2) 1 calc PR A 4


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

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
K1 N51A 2.82(3) . ?
K1 N51 2.836(5) . ?
K1 N52 2.855(9) . ?
K1 N53 2.8831(19) . ?
K1 N52A 2.92(6) . ?
K1 C2 3.0052(18) . ?
K1 C3 3.066(2) . ?
K1 C522 3.332(3) . ?
K1 C531 3.406(2) . ?
K1 C511 3.451(8) . ?
K1 C514 3.53(5) . ?
K1 Mg1 3.6025(8) . ?
K2 N63A 2.75(3) . ?
K2 N62A 2.78(4) . ?
K2 N61A 2.83(2) . ?
K2 N61 2.870(4) . ?
K2 N62 2.883(6) . ?
K2 N63 2.887(5) . ?
K2 C4 3.0017(18) . ?
K2 C1 3.020(2) . ?
K2 C636 3.324(18) . ?
K2 C626 3.436(16) . ?
K2 C631 3.460(4) . ?
K2 C634 3.49(2) . ?
Mg1 C2 2.2505(19) . ?
Mg1 C3 2.2582(19) . ?
Mg1 C1 2.2735(18) . ?
Mg1 C4 2.2767(18) . ?
C1 Si1 1.822(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Si1 C12 1.868(2) . ?
Si1 C13 1.874(2) . ?
Si1 C11 1.894(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C2 Si2 1.8208(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
Si2 C22 1.871(2) . ?
Si2 C21 1.880(2) . ?
Si2 C23 1.8812(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C3 Si3 1.8213(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
Si3 C33 1.870(2) . ?
Si3 C31 1.878(2) . ?
Si3 C32 1.887(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C4 Si4 1.8241(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
Si4 C43 1.877(2) . ?
Si4 C41 1.878(2) . ?
Si4 C42 1.8880(18) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N51 C513 1.446(4) . ?
N51 C512 1.449(4) . ?
N51 C511 1.454(4) . ?
C511 H51A 0.9800 . ?
C511 H51B 0.9800 . ?
C511 H51C 0.9800 . ?
C512 H51D 0.9800 . ?
C512 H51E 0.9800 . ?
C512 H51F 0.9800 . ?
C513 C521 1.451(7) . ?
C513 H51M 0.9900 . ?
C513 H51N 0.9900 . ?
N52 C522 1.458(5) . ?
N52 C523 1.462(12) . ?
N52 C521 1.463(4) . ?
C521 H52G 0.9900 . ?
C521 H52H 0.9900 . ?
C522 H52A 0.9800 . ?
C522 H52B 0.9800 . ?
C522 H52C 0.9800 . ?
C523 N52A 1.48(7) . ?
C523 C533 1.504(3) . ?
C523 H52I 0.9900 . ?
C523 H52J 0.9900 . ?
N51A C514 1.468(10) . ?
N51A C516 1.470(10) . ?
N51A C515 1.470(10) . ?
C514 H51G 0.9800 . ?
C514 H51H 0.9800 . ?
C514 H51I 0.9800 . ?
C515 H51J 0.9800 . ?
C515 H51K 0.9800 . ?
C515 H51L 0.9800 . ?
C516 C524 1.514(10) . ?
C516 H51O 0.9900 . ?
C516 H51P 0.9900 . ?
N52A C524 1.467(10) . ?
N52A C525 1.473(10) . ?
C524 H52K 0.9900 . ?
C524 H52L 0.9900 . ?
C525 H52D 0.9800 . ?
C525 H52E 0.9800 . ?
C525 H52F 0.9800 . ?
N53 C533 1.453(3) . ?
N53 C531 1.456(3) . ?
N53 C532 1.458(3) . ?
C531 H53A 0.9800 . ?
C531 H53B 0.9800 . ?
C531 H53C 0.9800 . ?
C532 H53D 0.9800 . ?
C532 H53E 0.9800 . ?
C532 H53F 0.9800 . ?
C533 H53G 0.9900 . ?
C533 H53H 0.9900 . ?
N61 C611 1.459(4) . ?
N61 C613 1.463(4) . ?
N61 C612 1.476(4) . ?
C611 H61A 0.9800 . ?
C611 H61B 0.9800 . ?
C611 H61C 0.9800 . ?
C612 H61D 0.9800 . ?
C612 H61E 0.9800 . ?
C612 H61F 0.9800 . ?
C613 C621 1.532(3) . ?
C613 H61M 0.9900 . ?
C613 H61N 0.9900 . ?
N62 C622 1.454(4) . ?
N62 C621 1.467(4) . ?
N62 C623 1.470(3) . ?
C621 H62G 0.9900 . ?
C621 H62H 0.9900 . ?
C622 H62A 0.9800 . ?
C622 H62B 0.9800 . ?
C622 H62C 0.9800 . ?
C623 C633 1.497(4) . ?
C623 H62I 0.9900 . ?
C623 H62J 0.9900 . ?
N63 C633 1.449(3) . ?
N63 C631 1.466(3) . ?
N63 C632 1.470(4) . ?
C631 H63A 0.9800 . ?
C631 H63B 0.9800 . ?
C631 H63C 0.9800 . ?
C632 H63D 0.9800 . ?
C632 H63E 0.9800 . ?
C632 H63F 0.9800 . ?
C633 H63M 0.9900 . ?
C633 H63N 0.9900 . ?
N61A C616 1.460(9) . ?
N61A C614 1.471(10) . ?
N61A C615 1.474(10) . ?
C614 H61G 0.9800 . ?
C614 H61H 0.9800 . ?
C614 H61I 0.9800 . ?
C615 H61J 0.9800 . ?
C615 H61K 0.9800 . ?
C615 H61L 0.9800 . ?
C616 C624 1.515(9) . ?
C616 H61O 0.9900 . ?
C616 H61P 0.9900 . ?
N62A C625 1.470(10) . ?
N62A C626 1.471(10) . ?
N62A C624 1.471(10) . ?
C624 H62K 0.9900 . ?
C624 H62L 0.9900 . ?
C625 H62D 0.9800 . ?
C625 H62E 0.9800 . ?
C625 H62F 0.9800 . ?
C626 C636 1.530(9) . ?
C626 H62M 0.9900 . ?
C626 H62N 0.9900 . ?
N63A C636 1.462(10) . ?
N63A C635 1.468(10) . ?
N63A C634 1.469(10) . ?
C634 H63G 0.9800 . ?
C634 H63H 0.9800 . ?
C634 H63I 0.9800 . ?
C635 H63J 0.9800 . ?
C635 H63K 0.9800 . ?
C635 H63L 0.9800 . ?
C636 H63O 0.9900 . ?
C636 H63P 0.9900 . ?

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
N51A K1 N51 8.6(4) . . ?
N51A K1 N52 58.0(4) . . ?
N51 K1 N52 63.33(16) . . ?
N51A K1 N53 108.7(4) . . ?
N51 K1 N53 116.99(7) . . ?
N52 K1 N53 63.1(2) . . ?
N51A K1 N52A 62.4(8) . . ?
N51 K1 N52A 67.2(8) . . ?
N52 K1 N52A 5.8(6) . . ?
N53 K1 N52A 62.6(11) . . ?
N51A K1 C2 137.6(5) . . ?
N51 K1 C2 132.25(8) . . ?
N52 K1 C2 102.56(9) . . ?
N53 K1 C2 89.81(5) . . ?
N52A K1 C2 96.7(6) . . ?
N51A K1 C3 99.1(4) . . ?
N51 K1 C3 91.41(7) . . ?
N52 K1 C3 145.9(2) . . ?
N53 K1 C3 149.79(6) . . ?
N52A K1 C3 144.9(12) . . ?
C2 K1 C3 76.86(5) . . ?
N51A K1 C522 71.4(5) . . ?
N51 K1 C522 73.45(11) . . ?
N52 K1 C522 25.82(11) . . ?
N53 K1 C522 72.81(8) . . ?
N52A K1 C522 20.6(9) . . ?
C2 K1 C522 78.79(9) . . ?
C3 K1 C522 129.01(8) . . ?
N51A K1 C531 95.9(4) . . ?
N51 K1 C531 104.35(8) . . ?
N52 K1 C531 69.45(19) . . ?
N53 K1 C531 25.04(5) . . ?
N52A K1 C531 71.5(11) . . ?
C2 K1 C531 112.71(6) . . ?
C3 K1 C531 142.95(5) . . ?
C522 K1 C531 87.89(8) . . ?
N51A K1 C511 20.1(5) . . ?
N51 K1 C511 24.30(10) . . ?
N52 K1 C511 70.40(12) . . ?
N53 K1 C511 105.69(9) . . ?
N52A K1 C511 75.8(6) . . ?
C2 K1 C511 156.43(10) . . ?
C3 K1 C511 96.32(8) . . ?
C522 K1 C511 88.79(12) . . ?
C531 K1 C511 86.46(10) . . ?
N51A K1 C514 23.4(6) . . ?
N51 K1 C514 24.7(6) . . ?
N52 K1 C514 77.7(6) . . ?
N53 K1 C514 113.1(6) . . ?
N52A K1 C514 82.9(8) . . ?
C2 K1 C514 153.2(6) . . ?
C3 K1 C514 88.1(6) . . ?
C522 K1 C514 94.5(6) . . ?
C531 K1 C514 92.7(6) . . ?
C511 K1 C514 8.3(6) . . ?
N51A K1 Mg1 127.3(4) . . ?
N51 K1 Mg1 118.73(6) . . ?
N52 K1 Mg1 133.96(12) . . ?
N53 K1 Mg1 121.72(5) . . ?
N52A K1 Mg1 128.7(8) . . ?
C2 K1 Mg1 38.50(4) . . ?
C3 K1 Mg1 38.54(4) . . ?
C522 K1 Mg1 108.16(8) . . ?
C531 K1 Mg1 136.61(6) . . ?
C511 K1 Mg1 132.37(8) . . ?
C514 K1 Mg1 124.5(6) . . ?
N63A K2 N62A 74.2(5) . . ?
N63A K2 N61A 106.9(5) . . ?
N62A K2 N61A 68.5(5) . . ?
N63A K2 N61 100.7(4) . . ?
N62A K2 N61 60.4(5) . . ?
N61A K2 N61 8.6(3) . . ?
N63A K2 N62 70.5(4) . . ?
N62A K2 N62 5.5(4) . . ?
N61A K2 N62 73.7(3) . . ?
N61 K2 N62 65.56(8) . . ?
N63A K2 N63 7.0(4) . . ?
N62A K2 N63 67.2(4) . . ?
N61A K2 N63 103.9(4) . . ?
N61 K2 N63 97.10(9) . . ?
N62 K2 N63 63.48(10) . . ?
N63A K2 C4 140.7(4) . . ?
N62A K2 C4 144.7(4) . . ?
N61A K2 C4 90.3(3) . . ?
N61 K2 C4 98.81(6) . . ?
N62 K2 C4 148.77(8) . . ?
N63 K2 C4 147.69(7) . . ?
N63A K2 C1 104.9(4) . . ?
N62A K2 C1 99.3(6) . . ?
N61A K2 C1 140.8(4) . . ?
N61 K2 C1 141.11(8) . . ?
N62 K2 C1 96.20(10) . . ?
N63 K2 C1 104.92(8) . . ?
C4 K2 C1 79.16(5) . . ?
N63A K2 C636 25.7(3) . . ?
N62A K2 C636 49.6(4) . . ?
N61A K2 C636 99.4(4) . . ?
N61 K2 C636 91.3(3) . . ?
N62 K2 C636 45.4(3) . . ?
N63 K2 C636 18.9(3) . . ?
C4 K2 C636 165.7(3) . . ?
C1 K2 C636 99.3(3) . . ?
N63A K2 C626 49.7(4) . . ?
N62A K2 C626 24.6(4) . . ?
N61A K2 C626 79.0(4) . . ?
N61 K2 C626 70.4(2) . . ?
N62 K2 C626 21.5(3) . . ?
N63 K2 C626 42.8(3) . . ?
C4 K2 C626 167.9(2) . . ?
C1 K2 C626 105.5(3) . . ?
C636 K2 C626 26.10(18) . . ?
N63A K2 C631 23.5(4) . . ?
N62A K2 C631 77.8(3) . . ?
N61A K2 C631 128.1(4) . . ?
N61 K2 C631 120.84(8) . . ?
N62 K2 C631 72.78(8) . . ?
N63 K2 C631 24.66(8) . . ?
C4 K2 C631 135.48(6) . . ?
C1 K2 C631 81.35(7) . . ?
C636 K2 C631 31.3(3) . . ?
C626 K2 C631 56.7(2) . . ?
N63A K2 C634 23.6(4) . . ?
N62A K2 C634 87.9(5) . . ?
N61A K2 C634 130.4(5) . . ?
N61 K2 C634 124.3(4) . . ?
N62 K2 C634 83.0(3) . . ?
N63 K2 C634 27.6(4) . . ?
C4 K2 C634 126.5(3) . . ?
C1 K2 C634 83.9(4) . . ?
C636 K2 C634 39.5(4) . . ?
C626 K2 C634 65.5(4) . . ?
C631 K2 C634 10.9(3) . . ?
C2 Mg1 C3 113.66(7) . . ?
C2 Mg1 C1 106.45(7) . . ?
C3 Mg1 C1 107.73(8) . . ?
C2 Mg1 C4 106.61(7) . . ?
C3 Mg1 C4 107.62(7) . . ?
C1 Mg1 C4 114.97(7) . . ?
C2 Mg1 K2 125.30(5) . . ?
C3 Mg1 K2 121.04(5) . . ?
C1 Mg1 K2 57.79(5) . . ?
C4 Mg1 K2 57.31(5) . . ?
C2 Mg1 K1 56.24(5) . . ?
C3 Mg1 K1 57.77(5) . . ?
C1 Mg1 K1 127.97(5) . . ?
C4 Mg1 K1 117.02(5) . . ?
K2 Mg1 K1 174.13(2) . . ?
Si1 C1 Mg1 114.78(10) . . ?
Si1 C1 K2 158.82(9) . . ?
Mg1 C1 K2 82.65(6) . . ?
Si1 C1 H1A 108.6 . . ?
Mg1 C1 H1A 108.6 . . ?
K2 C1 H1A 74.5 . . ?
Si1 C1 H1B 108.6 . . ?
Mg1 C1 H1B 108.6 . . ?
K2 C1 H1B 52.0 . . ?
H1A C1 H1B 107.5 . . ?
C1 Si1 C12 114.88(9) . . ?
C1 Si1 C13 110.80(10) . . ?
C12 Si1 C13 105.05(10) . . ?
C1 Si1 C11 113.77(10) . . ?
C12 Si1 C11 105.57(10) . . ?
C13 Si1 C11 106.02(12) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 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 . . ?
Si2 C2 Mg1 116.08(9) . . ?
Si2 C2 K1 158.10(9) . . ?
Mg1 C2 K1 85.26(5) . . ?
Si2 C2 H2A 108.3 . . ?
Mg1 C2 H2A 108.3 . . ?
K1 C2 H2A 57.0 . . ?
Si2 C2 H2B 108.3 . . ?
Mg1 C2 H2B 108.3 . . ?
K1 C2 H2B 66.4 . . ?
H2A C2 H2B 107.4 . . ?
C2 Si2 C22 114.32(9) . . ?
C2 Si2 C21 113.10(9) . . ?
C22 Si2 C21 104.63(11) . . ?
C2 Si2 C23 111.66(9) . . ?
C22 Si2 C23 106.23(10) . . ?
C21 Si2 C23 106.23(10) . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C3 Mg1 116.60(10) . . ?
Si3 C3 K1 155.45(9) . . ?
Mg1 C3 K1 83.70(6) . . ?
Si3 C3 H3A 108.1 . . ?
Mg1 C3 H3A 108.1 . . ?
K1 C3 H3A 49.3 . . ?
Si3 C3 H3B 108.1 . . ?
Mg1 C3 H3B 108.1 . . ?
K1 C3 H3B 75.5 . . ?
H3A C3 H3B 107.3 . . ?
C3 Si3 C33 114.15(9) . . ?
C3 Si3 C31 110.94(10) . . ?
C33 Si3 C31 105.42(10) . . ?
C3 Si3 C32 114.01(10) . . ?
C33 Si3 C32 104.08(10) . . ?
C31 Si3 C32 107.58(10) . . ?
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 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C4 Mg1 114.33(9) . . ?
Si4 C4 K2 161.36(9) . . ?
Mg1 C4 K2 83.03(5) . . ?
Si4 C4 H4A 108.7 . . ?
Mg1 C4 H4A 108.7 . . ?
K2 C4 H4A 69.4 . . ?
Si4 C4 H4B 108.7 . . ?
Mg1 C4 H4B 108.7 . . ?
K2 C4 H4B 56.7 . . ?
H4A C4 H4B 107.6 . . ?
C4 Si4 C43 114.64(9) . . ?
C4 Si4 C41 111.91(9) . . ?
C43 Si4 C41 104.26(10) . . ?
C4 Si4 C42 113.91(9) . . ?
C43 Si4 C42 103.95(9) . . ?
C41 Si4 C42 107.33(9) . . ?
Si4 C41 H41A 109.5 . . ?
Si4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si4 C42 H42A 109.5 . . ?
Si4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si4 C43 H43A 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C513 N51 C512 110.5(3) . . ?
C513 N51 C511 111.2(4) . . ?
C512 N51 C511 108.2(3) . . ?
C513 N51 K1 111.5(3) . . ?
C512 N51 K1 112.8(2) . . ?
C511 N51 K1 102.3(4) . . ?
N51 C511 K1 53.4(3) . . ?
N51 C511 H51A 109.5 . . ?
K1 C511 H51A 79.9 . . ?
N51 C511 H51B 109.5 . . ?
K1 C511 H51B 162.9 . . ?
H51A C511 H51B 109.5 . . ?
N51 C511 H51C 109.5 . . ?
K1 C511 H51C 79.4 . . ?
H51A C511 H51C 109.5 . . ?
H51B C511 H51C 109.5 . . ?
N51 C512 H51D 109.5 . . ?
N51 C512 H51E 109.5 . . ?
H51D C512 H51E 109.5 . . ?
N51 C512 H51F 109.5 . . ?
H51D C512 H51F 109.5 . . ?
H51E C512 H51F 109.5 . . ?
N51 C513 C521 115.9(3) . . ?
N51 C513 H51M 108.3 . . ?
C521 C513 H51M 108.3 . . ?
N51 C513 H51N 108.3 . . ?
C521 C513 H51N 108.3 . . ?
H51M C513 H51N 107.4 . . ?
C522 N52 C523 109.5(5) . . ?
C522 N52 C521 111.2(5) . . ?
C523 N52 C521 112.5(7) . . ?
C522 N52 K1 95.7(5) . . ?
C523 N52 K1 114.4(3) . . ?
C521 N52 K1 112.3(5) . . ?
C513 C521 N52 116.2(6) . . ?
C513 C521 H52G 108.2 . . ?
N52 C521 H52G 108.2 . . ?
C513 C521 H52H 108.2 . . ?
N52 C521 H52H 108.2 . . ?
H52G C521 H52H 107.4 . . ?
N52 C522 K1 58.5(4) . . ?
N52 C522 H52A 109.5 . . ?
K1 C522 H52A 78.9 . . ?
N52 C522 H52B 109.5 . . ?
K1 C522 H52B 167.7 . . ?
H52A C522 H52B 109.5 . . ?
N52 C522 H52C 109.5 . . ?
K1 C522 H52C 74.8 . . ?
H52A C522 H52C 109.5 . . ?
H52B C522 H52C 109.5 . . ?
N52 C523 N52A 11.7(11) . . ?
N52 C523 C533 114.8(3) . . ?
N52A C523 C533 109.5(15) . . ?
N52 C523 H52I 108.6 . . ?
N52A C523 H52I 120.2 . . ?
C533 C523 H52I 108.6 . . ?
N52 C523 H52J 108.6 . . ?
N52A C523 H52J 101.9 . . ?
C533 C523 H52J 108.6 . . ?
H52I C523 H52J 107.5 . . ?
C514 N51A C516 114(2) . . ?
C514 N51A C515 103(2) . . ?
C516 N51A C515 110.1(18) . . ?
C514 N51A K1 107(2) . . ?
C516 N51A K1 113.0(15) . . ?
C515 N51A K1 109.7(16) . . ?
N51A C514 K1 49.8(18) . . ?
N51A C514 H51G 109.5 . . ?
K1 C514 H51G 91.3 . . ?
N51A C514 H51H 109.5 . . ?
K1 C514 H51H 73.2 . . ?
H51G C514 H51H 109.5 . . ?
N51A C514 H51I 109.5 . . ?
K1 C514 H51I 155.8 . . ?
H51G C514 H51I 109.5 . . ?
H51H C514 H51I 109.5 . . ?
N51A C515 H51J 109.5 . . ?
N51A C515 H51K 109.5 . . ?
H51J C515 H51K 109.5 . . ?
N51A C515 H51L 109.5 . . ?
H51J C515 H51L 109.5 . . ?
H51K C515 H51L 109.5 . . ?
N51A C516 C524 115(2) . . ?
N51A C516 H51O 108.5 . . ?
C524 C516 H51O 108.5 . . ?
N51A C516 H51P 108.5 . . ?
C524 C516 H51P 108.5 . . ?
H51O C516 H51P 107.5 . . ?
C524 N52A C525 107(3) . . ?
C524 N52A C523 102(4) . . ?
C525 N52A C523 109(4) . . ?
C524 N52A K1 115(3) . . ?
C525 N52A K1 112(3) . . ?
C523 N52A K1 110.7(17) . . ?
N52A C524 C516 114(2) . . ?
N52A C524 H52K 108.8 . . ?
C516 C524 H52K 108.8 . . ?
N52A C524 H52L 108.8 . . ?
C516 C524 H52L 108.8 . . ?
H52K C524 H52L 107.6 . . ?
N52A C525 H52D 109.5 . . ?
N52A C525 H52E 109.5 . . ?
H52D C525 H52E 109.5 . . ?
N52A C525 H52F 109.5 . . ?
H52D C525 H52F 109.5 . . ?
H52E C525 H52F 109.5 . . ?
C533 N53 C531 111.97(18) . . ?
C533 N53 C532 109.0(2) . . ?
C531 N53 C532 110.2(2) . . ?
C533 N53 K1 111.10(13) . . ?
C531 N53 K1 98.02(13) . . ?
C532 N53 K1 116.16(15) . . ?
N53 C531 K1 56.94(11) . . ?
N53 C531 H53A 109.5 . . ?
K1 C531 H53A 75.7 . . ?
N53 C531 H53B 109.5 . . ?
K1 C531 H53B 166.2 . . ?
H53A C531 H53B 109.5 . . ?
N53 C531 H53C 109.5 . . ?
K1 C531 H53C 79.7 . . ?
H53A C531 H53C 109.5 . . ?
H53B C531 H53C 109.5 . . ?
N53 C532 H53D 109.5 . . ?
N53 C532 H53E 109.5 . . ?
H53D C532 H53E 109.5 . . ?
N53 C532 H53F 109.5 . . ?
H53D C532 H53F 109.5 . . ?
H53E C532 H53F 109.5 . . ?
N53 C533 C523 115.5(2) . . ?
N53 C533 H53G 108.4 . . ?
C523 C533 H53G 108.4 . . ?
N53 C533 H53H 108.4 . . ?
C523 C533 H53H 108.4 . . ?
H53G C533 H53H 107.5 . . ?
C611 N61 C613 109.2(3) . . ?
C611 N61 C612 108.4(3) . . ?
C613 N61 C612 111.3(3) . . ?
C611 N61 K2 109.6(2) . . ?
C613 N61 K2 104.8(2) . . ?
C612 N61 K2 113.6(2) . . ?
N61 C611 H61A 109.5 . . ?
N61 C611 H61B 109.5 . . ?
H61A C611 H61B 109.5 . . ?
N61 C611 H61C 109.5 . . ?
H61A C611 H61C 109.5 . . ?
H61B C611 H61C 109.5 . . ?
N61 C612 H61D 109.5 . . ?
N61 C612 H61E 109.5 . . ?
H61D C612 H61E 109.5 . . ?
N61 C612 H61F 109.5 . . ?
H61D C612 H61F 109.5 . . ?
H61E C612 H61F 109.5 . . ?
N61 C613 C621 113.0(3) . . ?
N61 C613 K2 51.67(17) . . ?
C621 C613 K2 80.87(14) . . ?
N61 C613 H61M 109.0 . . ?
C621 C613 H61M 109.0 . . ?
K2 C613 H61M 83.6 . . ?
N61 C613 H61N 109.0 . . ?
C621 C613 H61N 109.0 . . ?
K2 C613 H61N 160.6 . . ?
H61M C613 H61N 107.8 . . ?
C622 N62 C621 111.3(5) . . ?
C622 N62 C623 105.6(5) . . ?
C621 N62 C623 112.2(3) . . ?
C622 N62 K2 110.4(6) . . ?
C621 N62 K2 108.5(3) . . ?
C623 N62 K2 108.9(3) . . ?
N62 C621 C613 113.4(3) . . ?
N62 C621 H62G 108.9 . . ?
C613 C621 H62G 108.9 . . ?
N62 C621 H62H 108.9 . . ?
C613 C621 H62H 108.9 . . ?
H62G C621 H62H 107.7 . . ?
N62 C622 H62A 109.5 . . ?
N62 C622 H62B 109.5 . . ?
H62A C622 H62B 109.5 . . ?
N62 C622 H62C 109.5 . . ?
H62A C622 H62C 109.5 . . ?
H62B C622 H62C 109.5 . . ?
N62 C623 C633 113.7(3) . . ?
N62 C623 H62I 108.8 . . ?
C633 C623 H62I 108.8 . . ?
N62 C623 H62J 108.8 . . ?
C633 C623 H62J 108.8 . . ?
H62I C623 H62J 107.7 . . ?
C633 N63 C631 112.3(2) . . ?
C633 N63 C632 110.2(3) . . ?
C631 N63 C632 106.8(3) . . ?
C633 N63 K2 111.3(3) . . ?
C631 N63 K2 100.1(3) . . ?
C632 N63 K2 115.8(2) . . ?
N63 C631 K2 55.2(2) . . ?
N63 C631 H63A 109.5 . . ?
K2 C631 H63A 79.5 . . ?
N63 C631 H63B 109.5 . . ?
K2 C631 H63B 77.8 . . ?
H63A C631 H63B 109.5 . . ?
N63 C631 H63C 109.5 . . ?
K2 C631 H63C 164.7 . . ?
H63A C631 H63C 109.5 . . ?
H63B C631 H63C 109.5 . . ?
N63 C632 H63D 109.5 . . ?
N63 C632 H63E 109.5 . . ?
H63D C632 H63E 109.5 . . ?
N63 C632 H63F 109.5 . . ?
H63D C632 H63F 109.5 . . ?
H63E C632 H63F 109.5 . . ?
N63 C633 C623 113.5(3) . . ?
N63 C633 H63M 108.9 . . ?
C623 C633 H63M 108.9 . . ?
N63 C633 H63N 108.9 . . ?
C623 C633 H63N 108.9 . . ?
H63M C633 H63N 107.7 . . ?
C616 N61A C614 103.6(19) . . ?
C616 N61A C615 107.2(16) . . ?
C614 N61A C615 110.0(18) . . ?
C616 N61A K2 107.8(12) . . ?
C614 N61A K2 115.3(16) . . ?
C615 N61A K2 112.2(14) . . ?
N61A C614 H61G 109.5 . . ?
N61A C614 H61H 109.5 . . ?
H61G C614 H61H 109.5 . . ?
N61A C614 H61I 109.5 . . ?
H61G C614 H61I 109.5 . . ?
H61H C614 H61I 109.5 . . ?
N61A C615 H61J 109.5 . . ?
N61A C615 H61K 109.5 . . ?
H61J C615 H61K 109.5 . . ?
N61A C615 H61L 109.5 . . ?
H61J C615 H61L 109.5 . . ?
H61K C615 H61L 109.5 . . ?
N61A C616 C624 118.1(14) . . ?
N61A C616 H61O 107.8 . . ?
C624 C616 H61O 107.8 . . ?
N61A C616 H61P 107.8 . . ?
C624 C616 H61P 107.8 . . ?
H61O C616 H61P 107.1 . . ?
C625 N62A C626 123(3) . . ?
C625 N62A C624 97(3) . . ?
C626 N62A C624 111.8(17) . . ?
C625 N62A K2 112(3) . . ?
C626 N62A K2 103.8(19) . . ?
C624 N62A K2 109.0(19) . . ?
N62A C624 C616 120(2) . . ?
N62A C624 H62K 107.2 . . ?
C616 C624 H62K 107.2 . . ?
N62A C624 H62L 107.2 . . ?
C616 C624 H62L 107.2 . . ?
H62K C624 H62L 106.8 . . ?
N62A C625 H62D 109.5 . . ?
N62A C625 H62E 109.5 . . ?
H62D C625 H62E 109.5 . . ?
N62A C625 H62F 109.5 . . ?
H62D C625 H62F 109.5 . . ?
H62E C625 H62F 109.5 . . ?
N62A C626 C636 120.6(18) . . ?
N62A C626 K2 51.7(17) . . ?
C636 C626 K2 72.9(9) . . ?
N62A C626 H62M 107.2 . . ?
C636 C626 H62M 107.2 . . ?
K2 C626 H62M 145.0 . . ?
N62A C626 H62N 107.2 . . ?
C636 C626 H62N 107.2 . . ?
K2 C626 H62N 106.4 . . ?
H62M C626 H62N 106.8 . . ?
C636 N63A C635 99.9(19) . . ?
C636 N63A C634 104.0(15) . . ?
C635 N63A C634 121(2) . . ?
C636 N63A K2 99.5(16) . . ?
C635 N63A K2 120.0(16) . . ?
C634 N63A K2 107.8(16) . . ?
N63A C634 K2 48.6(13) . . ?
N63A C634 H63G 109.5 . . ?
K2 C634 H63G 77.4 . . ?
N63A C634 H63H 109.5 . . ?
K2 C634 H63H 157.0 . . ?
H63G C634 H63H 109.5 . . ?
N63A C634 H63I 109.5 . . ?
K2 C634 H63I 87.7 . . ?
H63G C634 H63I 109.5 . . ?
H63H C634 H63I 109.5 . . ?
N63A C635 H63J 109.5 . . ?
N63A C635 H63K 109.5 . . ?
H63J C635 H63K 109.5 . . ?
N63A C635 H63L 109.5 . . ?
H63J C635 H63L 109.5 . . ?
H63K C635 H63L 109.5 . . ?
N63A C636 C626 126.8(17) . . ?
N63A C636 K2 54.8(14) . . ?
C626 C636 K2 81.0(9) . . ?
N63A C636 H63O 105.6 . . ?
C626 C636 H63O 105.6 . . ?
K2 C636 H63O 155.6 . . ?
N63A C636 H63P 105.6 . . ?
C626 C636 H63P 105.6 . . ?
K2 C636 H63P 94.2 . . ?
H63O C636 H63P 106.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N63A K2 Mg1 C2 -34.0(6) . . . . ?
N62A K2 Mg1 C2 -139.3(5) . . . . ?
N61A K2 Mg1 C2 136.3(4) . . . . ?
N61 K2 Mg1 C2 142.76(9) . . . . ?
N62 K2 Mg1 C2 -132.41(9) . . . . ?
N63 K2 Mg1 C2 -42.64(11) . . . . ?
C4 K2 Mg1 C2 87.80(8) . . . . ?
C1 K2 Mg1 C2 -87.94(8) . . . . ?
C636 K2 Mg1 C2 -70.6(4) . . . . ?
C626 K2 Mg1 C2 -111.3(4) . . . . ?
C631 K2 Mg1 C2 -47.31(8) . . . . ?
C634 K2 Mg1 C2 -35.9(4) . . . . ?
N63A K2 Mg1 C3 146.2(6) . . . . ?
N62A K2 Mg1 C3 40.9(5) . . . . ?
N61A K2 Mg1 C3 -43.5(4) . . . . ?
N61 K2 Mg1 C3 -36.96(10) . . . . ?
N62 K2 Mg1 C3 47.87(10) . . . . ?
N63 K2 Mg1 C3 137.64(11) . . . . ?
C4 K2 Mg1 C3 -91.92(8) . . . . ?
C1 K2 Mg1 C3 92.34(9) . . . . ?
C636 K2 Mg1 C3 109.7(4) . . . . ?
C626 K2 Mg1 C3 69.0(4) . . . . ?
C631 K2 Mg1 C3 132.97(8) . . . . ?
C634 K2 Mg1 C3 144.3(4) . . . . ?
N63A K2 Mg1 C1 53.9(6) . . . . ?
N62A K2 Mg1 C1 -51.4(5) . . . . ?
N61A K2 Mg1 C1 -135.8(4) . . . . ?
N61 K2 Mg1 C1 -129.31(9) . . . . ?
N62 K2 Mg1 C1 -44.47(9) . . . . ?
N63 K2 Mg1 C1 45.29(11) . . . . ?
C4 K2 Mg1 C1 175.74(8) . . . . ?
C636 K2 Mg1 C1 17.3(4) . . . . ?
C626 K2 Mg1 C1 -23.4(4) . . . . ?
C631 K2 Mg1 C1 40.63(8) . . . . ?
C634 K2 Mg1 C1 52.0(4) . . . . ?
N63A K2 Mg1 C4 -121.8(6) . . . . ?
N62A K2 Mg1 C4 132.9(5) . . . . ?
N61A K2 Mg1 C4 48.5(4) . . . . ?
N61 K2 Mg1 C4 54.95(9) . . . . ?
N62 K2 Mg1 C4 139.79(9) . . . . ?
N63 K2 Mg1 C4 -130.44(11) . . . . ?
C1 K2 Mg1 C4 -175.74(8) . . . . ?
C636 K2 Mg1 C4 -158.4(4) . . . . ?
C626 K2 Mg1 C4 160.9(4) . . . . ?
C631 K2 Mg1 C4 -135.11(8) . . . . ?
C634 K2 Mg1 C4 -123.7(4) . . . . ?
N63A K2 Mg1 K1 -137.3(6) . . . . ?
N62A K2 Mg1 K1 117.4(5) . . . . ?
N61A K2 Mg1 K1 33.0(5) . . . . ?
N61 K2 Mg1 K1 39.5(2) . . . . ?
N62 K2 Mg1 K1 124.3(2) . . . . ?
N63 K2 Mg1 K1 -145.9(2) . . . . ?
C4 K2 Mg1 K1 -15.4(2) . . . . ?
C1 K2 Mg1 K1 168.8(2) . . . . ?
C636 K2 Mg1 K1 -173.8(5) . . . . ?
C626 K2 Mg1 K1 145.4(4) . . . . ?
C631 K2 Mg1 K1 -150.6(2) . . . . ?
C634 K2 Mg1 K1 -139.2(4) . . . . ?
N51A K1 Mg1 C2 122.3(6) . . . . ?
N51 K1 Mg1 C2 122.86(11) . . . . ?
N52 K1 Mg1 C2 43.4(2) . . . . ?
N53 K1 Mg1 C2 -38.44(7) . . . . ?
N52A K1 Mg1 C2 40.1(13) . . . . ?
C3 K1 Mg1 C2 172.83(8) . . . . ?
C522 K1 Mg1 C2 42.18(10) . . . . ?
C531 K1 Mg1 C2 -64.72(8) . . . . ?
C511 K1 Mg1 C2 147.79(13) . . . . ?
C514 K1 Mg1 C2 151.2(7) . . . . ?
N51A K1 Mg1 C3 -50.5(6) . . . . ?
N51 K1 Mg1 C3 -49.97(11) . . . . ?
N52 K1 Mg1 C3 -129.5(2) . . . . ?
N53 K1 Mg1 C3 148.73(7) . . . . ?
N52A K1 Mg1 C3 -132.7(13) . . . . ?
C2 K1 Mg1 C3 -172.83(8) . . . . ?
C522 K1 Mg1 C3 -130.65(10) . . . . ?
C531 K1 Mg1 C3 122.45(8) . . . . ?
C511 K1 Mg1 C3 -25.04(13) . . . . ?
C514 K1 Mg1 C3 -21.7(7) . . . . ?
N51A K1 Mg1 C1 37.5(6) . . . . ?
N51 K1 Mg1 C1 37.99(11) . . . . ?
N52 K1 Mg1 C1 -41.5(2) . . . . ?
N53 K1 Mg1 C1 -123.31(8) . . . . ?
N52A K1 Mg1 C1 -44.7(13) . . . . ?
C2 K1 Mg1 C1 -84.86(9) . . . . ?
C3 K1 Mg1 C1 87.97(9) . . . . ?
C522 K1 Mg1 C1 -42.68(11) . . . . ?
C531 K1 Mg1 C1 -149.58(8) . . . . ?
C511 K1 Mg1 C1 62.93(13) . . . . ?
C514 K1 Mg1 C1 66.3(7) . . . . ?
N51A K1 Mg1 C4 -145.1(6) . . . . ?
N51 K1 Mg1 C4 -144.56(11) . . . . ?
N52 K1 Mg1 C4 135.9(2) . . . . ?
N53 K1 Mg1 C4 54.14(7) . . . . ?
N52A K1 Mg1 C4 132.7(13) . . . . ?
C2 K1 Mg1 C4 92.58(8) . . . . ?
C3 K1 Mg1 C4 -94.59(8) . . . . ?
C522 K1 Mg1 C4 134.76(10) . . . . ?
C531 K1 Mg1 C4 27.86(8) . . . . ?
C511 K1 Mg1 C4 -119.63(13) . . . . ?
C514 K1 Mg1 C4 -116.2(7) . . . . ?
N51A K1 Mg1 K2 -130.5(6) . . . . ?
N51 K1 Mg1 K2 -130.0(2) . . . . ?
N52 K1 Mg1 K2 150.5(3) . . . . ?
N53 K1 Mg1 K2 68.7(2) . . . . ?
N52A K1 Mg1 K2 147.3(13) . . . . ?
C2 K1 Mg1 K2 107.2(2) . . . . ?
C3 K1 Mg1 K2 -80.0(2) . . . . ?
C522 K1 Mg1 K2 149.3(2) . . . . ?
C531 K1 Mg1 K2 42.4(2) . . . . ?
C511 K1 Mg1 K2 -105.1(2) . . . . ?
C514 K1 Mg1 K2 -101.7(7) . . . . ?
C2 Mg1 C1 Si1 -70.85(11) . . . . ?
C3 Mg1 C1 Si1 51.41(11) . . . . ?
C4 Mg1 C1 Si1 171.36(9) . . . . ?
K2 Mg1 C1 Si1 167.41(12) . . . . ?
K1 Mg1 C1 Si1 -11.15(13) . . . . ?
C2 Mg1 C1 K2 121.75(6) . . . . ?
C3 Mg1 C1 K2 -116.00(6) . . . . ?
C4 Mg1 C1 K2 3.96(8) . . . . ?
K1 Mg1 C1 K2 -178.56(3) . . . . ?
N63A K2 C1 Si1 70.6(5) . . . . ?
N62A K2 C1 Si1 -5.4(4) . . . . ?
N61A K2 C1 Si1 -72.6(6) . . . . ?
N61 K2 C1 Si1 -58.9(3) . . . . ?
N62 K2 C1 Si1 -0.8(3) . . . . ?
N63 K2 C1 Si1 63.4(3) . . . . ?
C4 K2 C1 Si1 -149.5(3) . . . . ?
C636 K2 C1 Si1 44.9(4) . . . . ?
C626 K2 C1 Si1 19.0(4) . . . . ?
C631 K2 C1 Si1 70.7(3) . . . . ?
C634 K2 C1 Si1 81.4(4) . . . . ?
N63A K2 C1 Mg1 -142.6(4) . . . . ?
N62A K2 C1 Mg1 141.4(4) . . . . ?
N61A K2 C1 Mg1 74.2(5) . . . . ?
N61 K2 C1 Mg1 87.87(10) . . . . ?
N62 K2 C1 Mg1 145.98(8) . . . . ?
N63 K2 C1 Mg1 -149.86(7) . . . . ?
C4 K2 C1 Mg1 -2.77(5) . . . . ?
C636 K2 C1 Mg1 -168.3(3) . . . . ?
C626 K2 C1 Mg1 165.7(3) . . . . ?
C631 K2 C1 Mg1 -142.54(7) . . . . ?
C634 K2 C1 Mg1 -131.8(3) . . . . ?
Mg1 C1 Si1 C12 31.56(13) . . . . ?
K2 C1 Si1 C12 174.8(2) . . . . ?
Mg1 C1 Si1 C13 -87.27(12) . . . . ?
K2 C1 Si1 C13 56.0(3) . . . . ?
Mg1 C1 Si1 C11 153.39(11) . . . . ?
K2 C1 Si1 C11 -63.4(3) . . . . ?
C3 Mg1 C2 Si2 -168.21(9) . . . . ?
C1 Mg1 C2 Si2 -49.79(11) . . . . ?
C4 Mg1 C2 Si2 73.40(10) . . . . ?
K2 Mg1 C2 Si2 12.05(12) . . . . ?
K1 Mg1 C2 Si2 -174.83(12) . . . . ?
C3 Mg1 C2 K1 6.62(8) . . . . ?
C1 Mg1 C2 K1 125.04(6) . . . . ?
C4 Mg1 C2 K1 -111.77(6) . . . . ?
K2 Mg1 C2 K1 -173.12(3) . . . . ?
N51A K1 C2 Si2 73.7(6) . . . . ?
N51 K1 C2 Si2 83.1(3) . . . . ?
N52 K1 C2 Si2 17.9(3) . . . . ?
N53 K1 C2 Si2 -44.5(2) . . . . ?
N52A K1 C2 Si2 17.9(12) . . . . ?
C3 K1 C2 Si2 162.9(3) . . . . ?
C522 K1 C2 Si2 28.0(3) . . . . ?
C531 K1 C2 Si2 -54.9(3) . . . . ?
C511 K1 C2 Si2 87.5(3) . . . . ?
C514 K1 C2 Si2 105.5(12) . . . . ?
Mg1 K1 C2 Si2 167.5(3) . . . . ?
N51A K1 C2 Mg1 -93.8(6) . . . . ?
N51 K1 C2 Mg1 -84.34(11) . . . . ?
N52 K1 C2 Mg1 -149.6(2) . . . . ?
N53 K1 C2 Mg1 148.07(6) . . . . ?
N52A K1 C2 Mg1 -149.6(11) . . . . ?
C3 K1 C2 Mg1 -4.58(5) . . . . ?
C522 K1 C2 Mg1 -139.43(9) . . . . ?
C531 K1 C2 Mg1 137.67(6) . . . . ?
C511 K1 C2 Mg1 -80.0(2) . . . . ?
C514 K1 C2 Mg1 -61.9(12) . . . . ?
Mg1 C2 Si2 C22 -28.88(13) . . . . ?
K1 C2 Si2 C22 165.0(2) . . . . ?
Mg1 C2 Si2 C21 -148.49(10) . . . . ?
K1 C2 Si2 C21 45.4(3) . . . . ?
Mg1 C2 Si2 C23 91.74(11) . . . . ?
K1 C2 Si2 C23 -74.3(3) . . . . ?
C2 Mg1 C3 Si3 -172.00(9) . . . . ?
C1 Mg1 C3 Si3 70.32(11) . . . . ?
C4 Mg1 C3 Si3 -54.19(12) . . . . ?
K2 Mg1 C3 Si3 7.75(13) . . . . ?
K1 Mg1 C3 Si3 -165.49(12) . . . . ?
C2 Mg1 C3 K1 -6.51(7) . . . . ?
C1 Mg1 C3 K1 -124.19(6) . . . . ?
C4 Mg1 C3 K1 111.30(6) . . . . ?
K2 Mg1 C3 K1 173.24(3) . . . . ?
N51A K1 C3 Si3 -71.1(5) . . . . ?
N51 K1 C3 Si3 -74.8(2) . . . . ?
N52 K1 C3 Si3 -115.0(3) . . . . ?
N53 K1 C3 Si3 86.0(3) . . . . ?
N52A K1 C3 Si3 -125.1(9) . . . . ?
C2 K1 C3 Si3 151.9(2) . . . . ?
C522 K1 C3 Si3 -144.5(2) . . . . ?
C531 K1 C3 Si3 41.5(3) . . . . ?
C511 K1 C3 Si3 -51.0(3) . . . . ?
C514 K1 C3 Si3 -50.3(6) . . . . ?
Mg1 K1 C3 Si3 147.4(3) . . . . ?
N51A K1 C3 Mg1 141.5(5) . . . . ?
N51 K1 C3 Mg1 137.80(9) . . . . ?
N52 K1 C3 Mg1 97.66(15) . . . . ?
N53 K1 C3 Mg1 -61.36(12) . . . . ?
N52A K1 C3 Mg1 87.5(9) . . . . ?
C2 K1 C3 Mg1 4.58(5) . . . . ?
C522 K1 C3 Mg1 68.09(13) . . . . ?
C531 K1 C3 Mg1 -105.84(10) . . . . ?
C511 K1 C3 Mg1 161.66(10) . . . . ?
C514 K1 C3 Mg1 162.3(6) . . . . ?
Mg1 C3 Si3 C33 -28.63(14) . . . . ?
K1 C3 Si3 C33 -171.8(2) . . . . ?
Mg1 C3 Si3 C31 90.29(12) . . . . ?
K1 C3 Si3 C31 -52.9(3) . . . . ?
Mg1 C3 Si3 C32 -148.07(11) . . . . ?
K1 C3 Si3 C32 68.8(3) . . . . ?
C2 Mg1 C4 Si4 51.23(11) . . . . ?
C3 Mg1 C4 Si4 -71.05(11) . . . . ?
C1 Mg1 C4 Si4 168.93(8) . . . . ?
K2 Mg1 C4 Si4 172.91(12) . . . . ?
K1 Mg1 C4 Si4 -8.84(11) . . . . ?
C2 Mg1 C4 K2 -121.68(6) . . . . ?
C3 Mg1 C4 K2 116.04(6) . . . . ?
C1 Mg1 C4 K2 -3.98(8) . . . . ?
K1 Mg1 C4 K2 178.25(2) . . . . ?
N63A K2 C4 Si4 -56.3(7) . . . . ?
N62A K2 C4 Si4 112.6(10) . . . . ?
N61A K2 C4 Si4 61.4(5) . . . . ?
N61 K2 C4 Si4 62.8(3) . . . . ?
N62 K2 C4 Si4 119.3(3) . . . . ?
N63 K2 C4 Si4 -55.8(3) . . . . ?
C1 K2 C4 Si4 -156.6(3) . . . . ?
C636 K2 C4 Si4 -71.4(15) . . . . ?
C626 K2 C4 Si4 89.3(16) . . . . ?
C631 K2 C4 Si4 -91.0(3) . . . . ?
C634 K2 C4 Si4 -82.7(5) . . . . ?
N63A K2 C4 Mg1 103.1(7) . . . . ?
N62A K2 C4 Mg1 -88.0(10) . . . . ?
N61A K2 C4 Mg1 -139.2(4) . . . . ?
N61 K2 C4 Mg1 -137.79(8) . . . . ?
N62 K2 C4 Mg1 -81.29(19) . . . . ?
N63 K2 C4 Mg1 103.57(15) . . . . ?
C1 K2 C4 Mg1 2.76(5) . . . . ?
C636 K2 C4 Mg1 88.0(14) . . . . ?
C626 K2 C4 Mg1 -111.3(15) . . . . ?
C631 K2 C4 Mg1 68.36(11) . . . . ?
C634 K2 C4 Mg1 76.7(5) . . . . ?
Mg1 C4 Si4 C43 28.06(13) . . . . ?
K2 C4 Si4 C43 -174.5(3) . . . . ?
Mg1 C4 Si4 C41 -90.39(11) . . . . ?
K2 C4 Si4 C41 67.1(3) . . . . ?
Mg1 C4 Si4 C42 147.63(10) . . . . ?
K2 C4 Si4 C42 -54.9(3) . . . . ?
N51A K1 N51 C513 67(4) . . . . ?
N52 K1 N51 C513 17.4(3) . . . . ?
N53 K1 N51 C513 52.0(2) . . . . ?
N52A K1 N51 C513 12.6(11) . . . . ?
C2 K1 N51 C513 -65.3(2) . . . . ?
C3 K1 N51 C513 -138.7(2) . . . . ?
C522 K1 N51 C513 -8.2(2) . . . . ?
C531 K1 N51 C513 75.1(2) . . . . ?
C511 K1 N51 C513 119.0(3) . . . . ?
C514 K1 N51 C513 139.0(14) . . . . ?
Mg1 K1 N51 C513 -110.2(2) . . . . ?
N51A K1 N51 C512 -168(4) . . . . ?
N52 K1 N51 C512 142.4(3) . . . . ?
N53 K1 N51 C512 177.0(2) . . . . ?
N52A K1 N51 C512 137.7(11) . . . . ?
C2 K1 N51 C512 59.7(3) . . . . ?
C3 K1 N51 C512 -13.7(3) . . . . ?
C522 K1 N51 C512 116.8(3) . . . . ?
C531 K1 N51 C512 -159.8(2) . . . . ?
C511 K1 N51 C512 -116.0(4) . . . . ?
C514 K1 N51 C512 -96.0(14) . . . . ?
Mg1 K1 N51 C512 14.8(3) . . . . ?
N51A K1 N51 C511 -52(4) . . . . ?
N52 K1 N51 C511 -101.6(3) . . . . ?
N53 K1 N51 C511 -67.0(2) . . . . ?
N52A K1 N51 C511 -106.3(11) . . . . ?
C2 K1 N51 C511 175.76(19) . . . . ?
C3 K1 N51 C511 102.3(2) . . . . ?
C522 K1 N51 C511 -127.2(2) . . . . ?
C531 K1 N51 C511 -43.8(2) . . . . ?
C514 K1 N51 C511 20.0(14) . . . . ?
Mg1 K1 N51 C511 130.8(2) . . . . ?
C513 N51 C511 K1 -119.2(3) . . . . ?
C512 N51 C511 K1 119.3(3) . . . . ?
N51A K1 C511 N51 19.9(11) . . . . ?
N52 K1 C511 N51 68.3(3) . . . . ?
N53 K1 C511 N51 121.6(2) . . . . ?
N52A K1 C511 N51 65.9(12) . . . . ?
C2 K1 C511 N51 -7.9(4) . . . . ?
C3 K1 C511 N51 -79.3(2) . . . . ?
C522 K1 C511 N51 49.8(2) . . . . ?
C531 K1 C511 N51 137.8(2) . . . . ?
C514 K1 C511 N51 -84(5) . . . . ?
Mg1 K1 C511 N51 -63.9(2) . . . . ?
C512 N51 C513 C521 -170.5(4) . . . . ?
C511 N51 C513 C521 69.4(5) . . . . ?
K1 N51 C513 C521 -44.2(4) . . . . ?
N51A K1 N52 C522 -115.5(7) . . . . ?
N51 K1 N52 C522 -107.8(5) . . . . ?
N53 K1 N52 C522 106.7(4) . . . . ?
N52A K1 N52 C522 23(13) . . . . ?
C2 K1 N52 C522 23.4(4) . . . . ?
C3 K1 N52 C522 -61.7(4) . . . . ?
C531 K1 N52 C522 133.2(4) . . . . ?
C511 K1 N52 C522 -133.2(5) . . . . ?
C514 K1 N52 C522 -129.2(7) . . . . ?
Mg1 K1 N52 C522 -2.6(5) . . . . ?
N51A K1 N52 C523 130.0(6) . . . . ?
N51 K1 N52 C523 137.7(3) . . . . ?
N53 K1 N52 C523 -7.8(2) . . . . ?
N52A K1 N52 C523 -91(13) . . . . ?
C2 K1 N52 C523 -91.1(2) . . . . ?
C3 K1 N52 C523 -176.13(16) . . . . ?
C522 K1 N52 C523 -114.5(5) . . . . ?
C531 K1 N52 C523 18.7(2) . . . . ?
C511 K1 N52 C523 112.4(3) . . . . ?
C514 K1 N52 C523 116.3(6) . . . . ?
Mg1 K1 N52 C523 -117.1(3) . . . . ?
N51A K1 N52 C521 0.2(7) . . . . ?
N51 K1 N52 C521 7.9(4) . . . . ?
N53 K1 N52 C521 -137.6(5) . . . . ?
N52A K1 N52 C521 139(13) . . . . ?
C2 K1 N52 C521 139.1(5) . . . . ?
C3 K1 N52 C521 54.1(5) . . . . ?
C522 K1 N52 C521 115.7(8) . . . . ?
C531 K1 N52 C521 -111.1(5) . . . . ?
C511 K1 N52 C521 -17.4(5) . . . . ?
C514 K1 N52 C521 -13.5(8) . . . . ?
Mg1 K1 N52 C521 113.1(4) . . . . ?
N51 C513 C521 N52 55.5(5) . . . . ?
C522 N52 C521 C513 71.6(7) . . . . ?
C523 N52 C521 C513 -165.1(4) . . . . ?
K1 N52 C521 C513 -34.3(6) . . . . ?
C523 N52 C522 K1 118.5(4) . . . . ?
C521 N52 C522 K1 -116.6(8) . . . . ?
N51A K1 C522 N52 53.8(6) . . . . ?
N51 K1 C522 N52 62.6(4) . . . . ?
N53 K1 C522 N52 -63.4(4) . . . . ?
N52A K1 C522 N52 -7(3) . . . . ?
C2 K1 C522 N52 -156.7(4) . . . . ?
C3 K1 C522 N52 140.6(4) . . . . ?
C531 K1 C522 N52 -43.1(4) . . . . ?
C511 K1 C522 N52 43.4(4) . . . . ?
C514 K1 C522 N52 49.4(7) . . . . ?
Mg1 K1 C522 N52 178.0(4) . . . . ?
C522 N52 C523 N52A -7(9) . . . . ?
C521 N52 C523 N52A -132(10) . . . . ?
K1 N52 C523 N52A 99(9) . . . . ?
C522 N52 C523 C533 -72.4(5) . . . . ?
C521 N52 C523 C533 163.4(3) . . . . ?
K1 N52 C523 C533 33.7(3) . . . . ?
N51 K1 N51A C514 89(4) . . . . ?
N52 K1 N51A C514 -144.4(18) . . . . ?
N53 K1 N51A C514 -105.2(17) . . . . ?
N52A K1 N51A C514 -149(2) . . . . ?
C2 K1 N51A C514 143.4(15) . . . . ?
C3 K1 N51A C514 62.9(17) . . . . ?
C522 K1 N51A C514 -168.9(17) . . . . ?
C531 K1 N51A C514 -83.1(17) . . . . ?
C511 K1 N51A C514 -20.6(16) . . . . ?
Mg1 K1 N51A C514 92.0(17) . . . . ?
N51 K1 N51A C516 -145(5) . . . . ?
N52 K1 N51A C516 -18.7(12) . . . . ?
N53 K1 N51A C516 20.5(15) . . . . ?
N52A K1 N51A C516 -23.0(17) . . . . ?
C2 K1 N51A C516 -90.9(13) . . . . ?
C3 K1 N51A C516 -171.4(13) . . . . ?
C522 K1 N51A C516 -43.2(13) . . . . ?
C531 K1 N51A C516 42.6(14) . . . . ?
C511 K1 N51A C516 105.2(17) . . . . ?
C514 K1 N51A C516 126(2) . . . . ?
Mg1 K1 N51A C516 -142.2(11) . . . . ?
N51 K1 N51A C515 -22(3) . . . . ?
N52 K1 N51A C515 104.6(15) . . . . ?
N53 K1 N51A C515 143.8(13) . . . . ?
N52A K1 N51A C515 100.3(19) . . . . ?
C2 K1 N51A C515 32.4(17) . . . . ?
C3 K1 N51A C515 -48.1(15) . . . . ?
C522 K1 N51A C515 80.1(14) . . . . ?
C531 K1 N51A C515 165.9(14) . . . . ?
C511 K1 N51A C515 -132(2) . . . . ?
C514 K1 N51A C515 -111(2) . . . . ?
Mg1 K1 N51A C515 -19.0(17) . . . . ?
C516 N51A C514 K1 -125(2) . . . . ?
C515 N51A C514 K1 115.5(18) . . . . ?
N51 K1 C514 N51A -20.9(10) . . . . ?
N52 K1 C514 N51A 30.3(15) . . . . ?
N53 K1 C514 N51A 83.8(17) . . . . ?
N52A K1 C514 N51A 27.6(19) . . . . ?
C2 K1 C514 N51A -63(2) . . . . ?
C3 K1 C514 N51A -118.4(16) . . . . ?
C522 K1 C514 N51A 10.6(16) . . . . ?
C531 K1 C514 N51A 98.6(16) . . . . ?
C511 K1 C514 N51A 57(4) . . . . ?
Mg1 K1 C514 N51A -105.1(16) . . . . ?
C514 N51A C516 C524 171(3) . . . . ?
C515 N51A C516 C524 -74(3) . . . . ?
K1 N51A C516 C524 49(3) . . . . ?
N52 C523 N52A C524 53(8) . . . . ?
C533 C523 N52A C524 171.9(14) . . . . ?
N52 C523 N52A C525 166(12) . . . . ?
C533 C523 N52A C525 -75(3) . . . . ?
N52 C523 N52A K1 -70(9) . . . . ?
C533 C523 N52A K1 49.0(12) . . . . ?
N51A K1 N52A C524 -2(3) . . . . ?
N51 K1 N52A C524 6(3) . . . . ?
N52 K1 N52A C524 -41(11) . . . . ?
N53 K1 N52A C524 -135(4) . . . . ?
C2 K1 N52A C524 139(3) . . . . ?
C3 K1 N52A C524 62(4) . . . . ?
C522 K1 N52A C524 109(5) . . . . ?
C531 K1 N52A C524 -109(3) . . . . ?
C511 K1 N52A C524 -18(3) . . . . ?
C514 K1 N52A C524 -14(3) . . . . ?
Mg1 K1 N52A C524 115(3) . . . . ?
N51A K1 N52A C525 -125(3) . . . . ?
N51 K1 N52A C525 -117(3) . . . . ?
N52 K1 N52A C525 -164(16) . . . . ?
N53 K1 N52A C525 102(3) . . . . ?
C2 K1 N52A C525 16(3) . . . . ?
C3 K1 N52A C525 -61(3) . . . . ?
C522 K1 N52A C525 -13.3(14) . . . . ?
C531 K1 N52A C525 128(3) . . . . ?
C511 K1 N52A C525 -141(3) . . . . ?
C514 K1 N52A C525 -137(3) . . . . ?
Mg1 K1 N52A C525 -8(4) . . . . ?
N51A K1 N52A C523 113.1(15) . . . . ?
N51 K1 N52A C523 121.0(14) . . . . ?
N52 K1 N52A C523 74(13) . . . . ?
N53 K1 N52A C523 -19.5(11) . . . . ?
C2 K1 N52A C523 -105.8(13) . . . . ?
C3 K1 N52A C523 177.5(6) . . . . ?
C522 K1 N52A C523 -135(3) . . . . ?
C531 K1 N52A C523 5.9(11) . . . . ?
C511 K1 N52A C523 96.9(13) . . . . ?
C514 K1 N52A C523 101.1(14) . . . . ?
Mg1 K1 N52A C523 -129.6(12) . . . . ?
C525 N52A C524 C516 152(4) . . . . ?
C523 N52A C524 C516 -93(4) . . . . ?
K1 N52A C524 C516 27(5) . . . . ?
N51A C516 C524 N52A -52(5) . . . . ?
N51A K1 N53 C533 -55.3(5) . . . . ?
N51 K1 N53 C533 -53.02(18) . . . . ?
N52 K1 N53 C533 -18.40(16) . . . . ?
N52A K1 N53 C533 -11.9(7) . . . . ?
C2 K1 N53 C533 85.82(15) . . . . ?
C3 K1 N53 C533 148.59(14) . . . . ?
C522 K1 N53 C533 7.50(16) . . . . ?
C531 K1 N53 C533 -117.3(2) . . . . ?
C511 K1 N53 C533 -76.19(17) . . . . ?
C514 K1 N53 C533 -80.0(6) . . . . ?
Mg1 K1 N53 C533 108.59(14) . . . . ?
N51A K1 N53 C531 62.0(5) . . . . ?
N51 K1 N53 C531 64.32(17) . . . . ?
N52 K1 N53 C531 98.94(17) . . . . ?
N52A K1 N53 C531 105.5(7) . . . . ?
C2 K1 N53 C531 -156.84(15) . . . . ?
C3 K1 N53 C531 -94.07(17) . . . . ?
C522 K1 N53 C531 124.83(17) . . . . ?
C511 K1 N53 C531 41.15(17) . . . . ?
C514 K1 N53 C531 37.3(6) . . . . ?
Mg1 K1 N53 C531 -134.07(13) . . . . ?
N51A K1 N53 C532 179.3(5) . . . . ?
N51 K1 N53 C532 -178.42(19) . . . . ?
N52 K1 N53 C532 -143.8(2) . . . . ?
N52A K1 N53 C532 -137.3(7) . . . . ?
C2 K1 N53 C532 -39.58(18) . . . . ?
C3 K1 N53 C532 23.2(2) . . . . ?
C522 K1 N53 C532 -117.9(2) . . . . ?
C531 K1 N53 C532 117.3(2) . . . . ?
C511 K1 N53 C532 158.41(19) . . . . ?
C514 K1 N53 C532 154.6(6) . . . . ?
Mg1 K1 N53 C532 -16.8(2) . . . . ?
C533 N53 C531 K1 116.67(19) . . . . ?
C532 N53 C531 K1 -121.8(2) . . . . ?
N51A K1 C531 N53 -122.8(5) . . . . ?
N51 K1 C531 N53 -124.01(16) . . . . ?
N52 K1 C531 N53 -70.22(16) . . . . ?
N52A K1 C531 N53 -64.4(6) . . . . ?
C2 K1 C531 N53 25.23(15) . . . . ?
C3 K1 C531 N53 123.59(13) . . . . ?
C522 K1 C531 N53 -51.69(16) . . . . ?
C511 K1 C531 N53 -140.60(16) . . . . ?
C514 K1 C531 N53 -146.1(6) . . . . ?
Mg1 K1 C531 N53 62.84(15) . . . . ?
C531 N53 C533 C523 -63.7(3) . . . . ?
C532 N53 C533 C523 174.1(2) . . . . ?
K1 N53 C533 C523 44.8(2) . . . . ?
N52 C523 C533 N53 -55.3(3) . . . . ?
N52A C523 C533 N53 -66.5(14) . . . . ?
N63A K2 N61 C611 156.8(5) . . . . ?
N62A K2 N61 C611 -138.4(7) . . . . ?
N61A K2 N61 C611 21(3) . . . . ?
N62 K2 N61 C611 -140.5(3) . . . . ?
N63 K2 N61 C611 162.9(2) . . . . ?
C4 K2 N61 C611 11.1(2) . . . . ?
C1 K2 N61 C611 -72.5(3) . . . . ?
C636 K2 N61 C611 -179.1(4) . . . . ?
C626 K2 N61 C611 -163.2(4) . . . . ?
C631 K2 N61 C611 170.0(2) . . . . ?
C634 K2 N61 C611 157.7(4) . . . . ?
N63A K2 N61 C613 -86.2(5) . . . . ?
N62A K2 N61 C613 -21.4(6) . . . . ?
N61A K2 N61 C613 138(3) . . . . ?
N62 K2 N61 C613 -23.6(2) . . . . ?
N63 K2 N61 C613 -80.1(2) . . . . ?
C4 K2 N61 C613 128.09(19) . . . . ?
C1 K2 N61 C613 44.5(2) . . . . ?
C636 K2 N61 C613 -62.1(4) . . . . ?
C626 K2 N61 C613 -46.2(4) . . . . ?
C631 K2 N61 C613 -73.0(2) . . . . ?
C634 K2 N61 C613 -85.3(4) . . . . ?
N63A K2 N61 C612 35.4(5) . . . . ?
N62A K2 N61 C612 100.2(6) . . . . ?
N61A K2 N61 C612 -101(3) . . . . ?
N62 K2 N61 C612 98.1(2) . . . . ?
N63 K2 N61 C612 41.5(2) . . . . ?
C4 K2 N61 C612 -110.3(2) . . . . ?
C1 K2 N61 C612 166.09(18) . . . . ?
C636 K2 N61 C612 59.5(4) . . . . ?
C626 K2 N61 C612 75.4(4) . . . . ?
C631 K2 N61 C612 48.6(2) . . . . ?
C634 K2 N61 C612 36.3(5) . . . . ?
C611 N61 C613 C621 173.6(3) . . . . ?
C612 N61 C613 C621 -66.8(4) . . . . ?
K2 N61 C613 C621 56.3(3) . . . . ?
C611 N61 C613 K2 117.3(3) . . . . ?
C612 N61 C613 K2 -123.1(3) . . . . ?
N63A K2 C613 N61 97.8(5) . . . . ?
N62A K2 C613 N61 149.7(9) . . . . ?
N61A K2 C613 N61 -11.5(9) . . . . ?
N62 K2 C613 N61 148.7(3) . . . . ?
N63 K2 C613 N61 101.9(2) . . . . ?
C4 K2 C613 N61 -57.4(2) . . . . ?
C1 K2 C613 N61 -148.65(19) . . . . ?
C636 K2 C613 N61 116.3(4) . . . . ?
C626 K2 C613 N61 124.3(4) . . . . ?
C631 K2 C613 N61 117.9(2) . . . . ?
C634 K2 C613 N61 109.2(4) . . . . ?
N63A K2 C613 C621 -31.3(5) . . . . ?
N62A K2 C613 C621 20.6(9) . . . . ?
N61A K2 C613 C621 -140.6(8) . . . . ?
N61 K2 C613 C621 -129.1(3) . . . . ?
N62 K2 C613 C621 19.6(2) . . . . ?
N63 K2 C613 C621 -27.2(2) . . . . ?
C4 K2 C613 C621 173.51(18) . . . . ?
C1 K2 C613 C621 82.2(2) . . . . ?
C636 K2 C613 C621 -12.8(4) . . . . ?
C626 K2 C613 C621 -4.8(4) . . . . ?
C631 K2 C613 C621 -11.2(2) . . . . ?
C634 K2 C613 C621 -19.9(5) . . . . ?
N63A K2 N62 C622 -133.9(6) . . . . ?
N62A K2 N62 C622 94(7) . . . . ?
N61A K2 N62 C622 111.0(5) . . . . ?
N61 K2 N62 C622 113.9(3) . . . . ?
N63 K2 N62 C622 -133.9(3) . . . . ?
C4 K2 N62 C622 49.0(4) . . . . ?
C1 K2 N62 C622 -30.3(3) . . . . ?
C636 K2 N62 C622 -127.2(6) . . . . ?
C626 K2 N62 C622 -147.6(9) . . . . ?
C631 K2 N62 C622 -109.2(3) . . . . ?
C634 K2 N62 C622 -113.3(5) . . . . ?
N63A K2 N62 C621 104.0(5) . . . . ?
N62A K2 N62 C621 -28(7) . . . . ?
N61A K2 N62 C621 -11.2(5) . . . . ?
N61 K2 N62 C621 -8.3(2) . . . . ?
N63 K2 N62 C621 104.0(3) . . . . ?
C4 K2 N62 C621 -73.1(4) . . . . ?
C1 K2 N62 C621 -152.4(2) . . . . ?
C636 K2 N62 C621 110.6(6) . . . . ?
C626 K2 N62 C621 90.2(8) . . . . ?
C631 K2 N62 C621 128.7(3) . . . . ?
C634 K2 N62 C621 124.6(4) . . . . ?
N63A K2 N62 C623 -18.4(5) . . . . ?
N62A K2 N62 C623 -150(7) . . . . ?
N61A K2 N62 C623 -133.5(5) . . . . ?
N61 K2 N62 C623 -130.6(3) . . . . ?
N63 K2 N62 C623 -18.4(2) . . . . ?
C4 K2 N62 C623 164.54(17) . . . . ?
C1 K2 N62 C623 85.2(3) . . . . ?
C636 K2 N62 C623 -11.8(5) . . . . ?
C626 K2 N62 C623 -32.1(7) . . . . ?
C631 K2 N62 C623 6.3(2) . . . . ?
C634 K2 N62 C623 2.2(4) . . . . ?
C622 N62 C621 C613 -81.4(6) . . . . ?
C623 N62 C621 C613 160.5(4) . . . . ?
K2 N62 C621 C613 40.2(4) . . . . ?
N61 C613 C621 N62 -71.7(5) . . . . ?
K2 C613 C621 N62 -30.3(3) . . . . ?
C622 N62 C623 C633 167.7(6) . . . . ?
C621 N62 C623 C633 -70.9(5) . . . . ?
K2 N62 C623 C633 49.2(3) . . . . ?
N63A K2 N63 C633 168(4) . . . . ?
N62A K2 N63 C633 -7.3(6) . . . . ?
N61A K2 N63 C633 51.8(4) . . . . ?
N61 K2 N63 C633 46.4(2) . . . . ?
N62 K2 N63 C633 -11.8(2) . . . . ?
C4 K2 N63 C633 165.43(16) . . . . ?
C1 K2 N63 C633 -101.3(2) . . . . ?
C636 K2 N63 C633 -26.4(10) . . . . ?
C626 K2 N63 C633 -4.4(5) . . . . ?
C631 K2 N63 C633 -118.9(3) . . . . ?
C634 K2 N63 C633 -142.9(8) . . . . ?
N63A K2 N63 C631 -73(4) . . . . ?
N62A K2 N63 C631 111.5(6) . . . . ?
N61A K2 N63 C631 170.6(4) . . . . ?
N61 K2 N63 C631 165.22(18) . . . . ?
N62 K2 N63 C631 107.1(2) . . . . ?
C4 K2 N63 C631 -75.7(2) . . . . ?
C1 K2 N63 C631 17.56(19) . . . . ?
C636 K2 N63 C631 92.4(10) . . . . ?
C626 K2 N63 C631 114.5(5) . . . . ?
C634 K2 N63 C631 -24.1(8) . . . . ?
N63A K2 N63 C632 41(4) . . . . ?
N62A K2 N63 C632 -134.1(7) . . . . ?
N61A K2 N63 C632 -75.0(4) . . . . ?
N61 K2 N63 C632 -80.4(2) . . . . ?
N62 K2 N63 C632 -138.6(3) . . . . ?
C4 K2 N63 C632 38.6(3) . . . . ?
C1 K2 N63 C632 131.9(2) . . . . ?
C636 K2 N63 C632 -153.3(10) . . . . ?
C626 K2 N63 C632 -131.2(5) . . . . ?
C631 K2 N63 C632 114.3(3) . . . . ?
C634 K2 N63 C632 90.3(7) . . . . ?
C633 N63 C631 K2 118.1(4) . . . . ?
C632 N63 C631 K2 -121.1(3) . . . . ?
N63A K2 C631 N63 17.0(10) . . . . ?
N62A K2 C631 N63 -61.3(7) . . . . ?
N61A K2 C631 N63 -11.6(5) . . . . ?
N61 K2 C631 N63 -17.1(2) . . . . ?
N62 K2 C631 N63 -63.5(2) . . . . ?
C4 K2 C631 N63 132.37(17) . . . . ?
C1 K2 C631 N63 -162.84(18) . . . . ?
C636 K2 C631 N63 -38.4(7) . . . . ?
C626 K2 C631 N63 -47.7(4) . . . . ?
C634 K2 C631 N63 95(2) . . . . ?
C631 N63 C633 C623 -69.1(4) . . . . ?
C632 N63 C633 C623 172.0(3) . . . . ?
K2 N63 C633 C623 42.1(3) . . . . ?
N62 C623 C633 N63 -65.6(4) . . . . ?
N63A K2 N61A C616 -50.4(13) . . . . ?
N62A K2 N61A C616 14.4(12) . . . . ?
N61 K2 N61A C616 -5(2) . . . . ?
N62 K2 N61A C616 12.7(11) . . . . ?
N63 K2 N61A C616 -43.8(12) . . . . ?
C4 K2 N61A C616 165.5(12) . . . . ?
C1 K2 N61A C616 92.4(13) . . . . ?
C636 K2 N61A C616 -25.1(13) . . . . ?
C626 K2 N61A C616 -8.8(12) . . . . ?
C631 K2 N61A C616 -38.9(13) . . . . ?
C634 K2 N61A C616 -52.7(14) . . . . ?
N63A K2 N61A C614 -165.6(16) . . . . ?
N62A K2 N61A C614 -100.7(17) . . . . ?
N61 K2 N61A C614 -120(4) . . . . ?
N62 K2 N61A C614 -102.4(16) . . . . ?
N63 K2 N61A C614 -159.0(15) . . . . ?
C4 K2 N61A C614 50.3(15) . . . . ?
C1 K2 N61A C614 -22.8(18) . . . . ?
C636 K2 N61A C614 -140.3(16) . . . . ?
C626 K2 N61A C614 -123.9(16) . . . . ?
C631 K2 N61A C614 -154.0(14) . . . . ?
C634 K2 N61A C614 -167.9(15) . . . . ?
N63A K2 N61A C615 67.5(13) . . . . ?
N62A K2 N61A C615 132.3(14) . . . . ?
N61 K2 N61A C615 113(3) . . . . ?
N62 K2 N61A C615 130.6(13) . . . . ?
N63 K2 N61A C615 74.0(12) . . . . ?
C4 K2 N61A C615 -76.7(12) . . . . ?
C1 K2 N61A C615 -149.8(10) . . . . ?
C636 K2 N61A C615 92.7(12) . . . . ?
C626 K2 N61A C615 109.1(13) . . . . ?
C631 K2 N61A C615 79.0(12) . . . . ?
C634 K2 N61A C615 65.1(13) . . . . ?
C614 N61A C616 C624 85(2) . . . . ?
C615 N61A C616 C624 -158.2(17) . . . . ?
K2 N61A C616 C624 -37.2(19) . . . . ?
N63A K2 N62A C625 -131(2) . . . . ?
N61A K2 N62A C625 113(2) . . . . ?
N61 K2 N62A C625 117(2) . . . . ?
N62 K2 N62A C625 -84(8) . . . . ?
N63 K2 N62A C625 -130(2) . . . . ?
C4 K2 N62A C625 57(2) . . . . ?
C1 K2 N62A C625 -28(2) . . . . ?
C636 K2 N62A C625 -122(2) . . . . ?
C626 K2 N62A C625 -135(3) . . . . ?
C631 K2 N62A C625 -107(2) . . . . ?
C634 K2 N62A C625 -111(2) . . . . ?
N63A K2 N62A C626 4.2(13) . . . . ?
N61A K2 N62A C626 -111.6(15) . . . . ?
N61 K2 N62A C626 -108.3(15) . . . . ?
N62 K2 N62A C626 51(6) . . . . ?
N63 K2 N62A C626 4.8(11) . . . . ?
C4 K2 N62A C626 -168.5(8) . . . . ?
C1 K2 N62A C626 107.2(13) . . . . ?
C636 K2 N62A C626 12.8(11) . . . . ?
C631 K2 N62A C626 28.2(12) . . . . ?
C634 K2 N62A C626 23.7(13) . . . . ?
N63A K2 N62A C624 123.5(17) . . . . ?
N61A K2 N62A C624 7.6(14) . . . . ?
N61 K2 N62A C624 11.0(13) . . . . ?
N62 K2 N62A C624 170(9) . . . . ?
N63 K2 N62A C624 124.1(17) . . . . ?
C4 K2 N62A C624 -49(2) . . . . ?
C1 K2 N62A C624 -133.6(15) . . . . ?
C636 K2 N62A C624 132(2) . . . . ?
C626 K2 N62A C624 119(3) . . . . ?
C631 K2 N62A C624 147.5(17) . . . . ?
C634 K2 N62A C624 143.0(16) . . . . ?
C625 N62A C624 C616 -148(3) . . . . ?
C626 N62A C624 C616 83(3) . . . . ?
K2 N62A C624 C616 -32(2) . . . . ?
N61A C616 C624 N62A 51(3) . . . . ?
C625 N62A C626 C636 103(4) . . . . ?
C624 N62A C626 C636 -143(2) . . . . ?
K2 N62A C626 C636 -25(2) . . . . ?
C625 N62A C626 K2 128(4) . . . . ?
C624 N62A C626 K2 -117(3) . . . . ?
N63A K2 C626 N62A -174.7(16) . . . . ?
N61A K2 C626 N62A 61.7(14) . . . . ?
N61 K2 C626 N62A 61.2(14) . . . . ?
N62 K2 C626 N62A -11.7(15) . . . . ?
N63 K2 C626 N62A -173.5(15) . . . . ?
C4 K2 C626 N62A 33(2) . . . . ?
C1 K2 C626 N62A -78.2(14) . . . . ?
C636 K2 C626 N62A -157.5(19) . . . . ?
C631 K2 C626 N62A -146.5(15) . . . . ?
C634 K2 C626 N62A -153.8(15) . . . . ?
N63A K2 C626 C636 -17.2(10) . . . . ?
N62A K2 C626 C636 157.5(19) . . . . ?
N61A K2 C626 C636 -140.8(12) . . . . ?
N61 K2 C626 C636 -141.4(12) . . . . ?
N62 K2 C626 C636 145.8(16) . . . . ?
N63 K2 C626 C636 -16.0(9) . . . . ?
C4 K2 C626 C636 -169.3(12) . . . . ?
C1 K2 C626 C636 79.3(11) . . . . ?
C631 K2 C626 C636 11.0(10) . . . . ?
C634 K2 C626 C636 3.7(11) . . . . ?
N62A K2 N63A C636 15.2(12) . . . . ?
N61A K2 N63A C636 76.2(12) . . . . ?
N61 K2 N63A C636 70.0(11) . . . . ?
N62 K2 N63A C636 10.9(10) . . . . ?
N63 K2 N63A C636 11(3) . . . . ?
C4 K2 N63A C636 -171.5(8) . . . . ?
C1 K2 N63A C636 -80.5(11) . . . . ?
C626 K2 N63A C636 17.5(10) . . . . ?
C631 K2 N63A C636 -80.6(13) . . . . ?
C634 K2 N63A C636 -108.2(17) . . . . ?
N62A K2 N63A C635 -92.2(17) . . . . ?
N61A K2 N63A C635 -31.1(16) . . . . ?
N61 K2 N63A C635 -37.3(16) . . . . ?
N62 K2 N63A C635 -96.4(15) . . . . ?
N63 K2 N63A C635 -97(4) . . . . ?
C4 K2 N63A C635 81.2(16) . . . . ?
C1 K2 N63A C635 172.2(15) . . . . ?
C636 K2 N63A C635 -107(2) . . . . ?
C626 K2 N63A C635 -89.9(16) . . . . ?
C631 K2 N63A C635 172(2) . . . . ?
C634 K2 N63A C635 144(2) . . . . ?
N62A K2 N63A C634 123.4(14) . . . . ?
N61A K2 N63A C634 -175.6(12) . . . . ?
N61 K2 N63A C634 178.2(12) . . . . ?
N62 K2 N63A C634 119.1(13) . . . . ?
N63 K2 N63A C634 119(5) . . . . ?
C4 K2 N63A C634 -63.3(15) . . . . ?
C1 K2 N63A C634 27.7(13) . . . . ?
C636 K2 N63A C634 108.2(17) . . . . ?
C626 K2 N63A C634 125.7(15) . . . . ?
C631 K2 N63A C634 27.6(9) . . . . ?
C636 N63A C634 K2 105(2) . . . . ?
C635 N63A C634 K2 -144(2) . . . . ?
N62A K2 C634 N63A -53.5(14) . . . . ?
N61A K2 C634 N63A 5.5(15) . . . . ?
N61 K2 C634 N63A -2.1(14) . . . . ?
N62 K2 C634 N63A -56.1(13) . . . . ?
N63 K2 C634 N63A -13.3(12) . . . . ?
C4 K2 C634 N63A 135.2(12) . . . . ?
C1 K2 C634 N63A -153.1(13) . . . . ?
C636 K2 C634 N63A -40.4(10) . . . . ?
C626 K2 C634 N63A -42.9(13) . . . . ?
C631 K2 C634 N63A -77(2) . . . . ?
C635 N63A C636 C626 83(3) . . . . ?
C634 N63A C636 C626 -151(2) . . . . ?
K2 N63A C636 C626 -40(2) . . . . ?
C635 N63A C636 K2 122.9(17) . . . . ?
C634 N63A C636 K2 -111(2) . . . . ?
N62A C626 C636 N63A 53(3) . . . . ?
K2 C626 C636 N63A 32(2) . . . . ?
N62A C626 C636 K2 20(2) . . . . ?
N62A K2 C636 N63A -160.7(16) . . . . ?
N61A K2 C636 N63A -109.6(12) . . . . ?
N61 K2 C636 N63A -112.6(12) . . . . ?
N62 K2 C636 N63A -165.5(14) . . . . ?
N63 K2 C636 N63A -4.1(12) . . . . ?
C4 K2 C636 N63A 22(2) . . . . ?
C1 K2 C636 N63A 105.0(12) . . . . ?
C626 K2 C636 N63A -148.6(19) . . . . ?
C631 K2 C636 N63A 49.3(11) . . . . ?
C634 K2 C636 N63A 36.7(10) . . . . ?
N63A K2 C636 C626 148.6(19) . . . . ?
N62A K2 C636 C626 -12.1(11) . . . . ?
N61A K2 C636 C626 39.0(12) . . . . ?
N61 K2 C636 C626 36.0(11) . . . . ?
N62 K2 C636 C626 -16.8(9) . . . . ?
N63 K2 C636 C626 144.6(19) . . . . ?
C4 K2 C636 C626 170.9(9) . . . . ?
C1 K2 C636 C626 -106.4(11) . . . . ?
C631 K2 C636 C626 -162.1(16) . . . . ?
C634 K2 C636 C626 -174.7(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.044
_database_code_depnum_ccdc_archive 'CCDC 1010342'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rem547

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H76 K2 Mg N4 Si4'
_chemical_formula_sum            'C28 H76 K2 Mg N4 Si4'
_chemical_formula_weight         683.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0105(4)
_cell_length_b                   14.4843(5)
_cell_length_c                   14.9162(5)
_cell_angle_alpha                85.542(3)
_cell_angle_beta                 75.580(3)
_cell_angle_gamma                82.035(3)
_cell_volume                     2279.34(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7545
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      28.47

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube with Enhance optics'
_diffrn_radiation_monochromator  none
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14022
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7897
_reflns_number_gt                5596
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0470P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7897
_refine_ls_number_parameters     402
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg 0.75524(6) 0.74323(4) 0.25228(4) 0.02469(15) Uani 1 1 d . A .
K1 K 0.83817(4) 0.69127(3) 0.03932(3) 0.03437(13) Uani 1 1 d . A .
K2 K 0.44977(4) 0.75911(3) 0.28729(3) 0.03213(12) Uani 1 1 d . . .
N1 N 0.8532(2) 0.78071(13) -0.14355(12) 0.0449(5) Uani 1 1 d . A .
N2 N 0.66114(19) 0.64360(14) -0.05558(12) 0.0462(5) Uani 1 1 d . A .
N3 N 0.24626(17) 0.79556(12) 0.45116(12) 0.0379(4) Uani 1 1 d . A .
N4 N 0.32528(17) 0.60205(11) 0.36718(11) 0.0357(4) Uani 1 1 d . A .
C1 C 0.9656(2) 0.73482(16) 0.21622(15) 0.0413(6) Uani 1 1 d . A .
H1A H 0.9843 0.7481 0.2752 0.050 Uiso 1 1 calc R . .
H1B H 0.9932 0.6673 0.2084 0.050 Uiso 1 1 calc R . .
C2 C 1.1319(3) 0.7301(3) 0.0164(2) 0.0976(12) Uani 1 1 d . A .
H2A H 1.1462 0.6624 0.0279 0.146 Uiso 1 1 calc R . .
H2B H 1.2098 0.7520 -0.0213 0.146 Uiso 1 1 calc R . .
H2C H 1.0645 0.7451 -0.0166 0.146 Uiso 1 1 calc R . .
C3 C 1.0309(3) 0.9123(2) 0.1022(3) 0.1147(16) Uani 1 1 d . . .
H3A H 0.9541 0.9160 0.0795 0.172 Uiso 1 1 calc R A .
H3B H 1.0974 0.9383 0.0544 0.172 Uiso 1 1 calc R . .
H3C H 1.0130 0.9480 0.1582 0.172 Uiso 1 1 calc R . .
C4 C 1.2397(2) 0.7914(2) 0.16023(16) 0.0580(7) Uani 1 1 d . . .
H4A H 1.2252 0.8232 0.2183 0.087 Uiso 1 1 calc R A .
H4B H 1.2953 0.8250 0.1106 0.087 Uiso 1 1 calc R . .
H4C H 1.2797 0.7274 0.1677 0.087 Uiso 1 1 calc R . .
C5 C 0.67535(19) 0.85376(13) 0.15629(13) 0.0291(5) Uani 1 1 d . A .
H5A H 0.7434 0.8596 0.0993 0.035 Uiso 1 1 calc R . .
H5B H 0.6073 0.8273 0.1380 0.035 Uiso 1 1 calc R . .
C6 C 0.4455(2) 0.98014(16) 0.26571(17) 0.0519(6) Uani 1 1 d . A .
H6A H 0.3913 0.9551 0.2329 0.078 Uiso 1 1 calc R . .
H6B H 0.4138 1.0455 0.2789 0.078 Uiso 1 1 calc R . .
H6C H 0.4449 0.9438 0.3240 0.078 Uiso 1 1 calc R . .
C7 C 0.7076(3) 1.01842(17) 0.2610(2) 0.0643(8) Uani 1 1 d . . .
H7A H 0.7120 0.9761 0.3150 0.096 Uiso 1 1 calc R A .
H7B H 0.6680 1.0804 0.2819 0.096 Uiso 1 1 calc R . .
H7C H 0.7931 1.0229 0.2227 0.096 Uiso 1 1 calc R . .
C8 C 0.6034(3) 1.06059(16) 0.09281(18) 0.0622(8) Uani 1 1 d . . .
H8A H 0.6863 1.0580 0.0489 0.093 Uiso 1 1 calc R A .
H8B H 0.5790 1.1232 0.1170 0.093 Uiso 1 1 calc R . .
H8C H 0.5405 1.0464 0.0612 0.093 Uiso 1 1 calc R . .
C9 C 0.6898(2) 0.60829(13) 0.21708(14) 0.0321(5) Uani 1 1 d . A .
H9A H 0.6053 0.6030 0.2585 0.039 Uiso 1 1 calc R . .
H9B H 0.6782 0.6177 0.1531 0.039 Uiso 1 1 calc R . .
C10 C 0.9230(2) 0.47889(16) 0.12027(14) 0.0419(6) Uani 1 1 d . A .
H10A H 0.8921 0.4818 0.0638 0.063 Uiso 1 1 calc R . .
H10B H 0.9721 0.4179 0.1267 0.063 Uiso 1 1 calc R . .
H10C H 0.9769 0.5283 0.1164 0.063 Uiso 1 1 calc R . .
C11 C 0.6989(3) 0.39078(16) 0.2295(2) 0.0645(8) Uani 1 1 d . A .
H11A H 0.6327 0.3901 0.2873 0.097 Uiso 1 1 calc R . .
H11B H 0.7587 0.3337 0.2278 0.097 Uiso 1 1 calc R . .
H11C H 0.6604 0.3940 0.1766 0.097 Uiso 1 1 calc R . .
C12 C 0.8532(3) 0.48735(16) 0.32694(14) 0.0526(7) Uani 1 1 d . A .
H12A H 0.9111 0.5345 0.3201 0.079 Uiso 1 1 calc R . .
H12B H 0.8994 0.4251 0.3322 0.079 Uiso 1 1 calc R . .
H12C H 0.7849 0.4982 0.3828 0.079 Uiso 1 1 calc R . .
C13 C 0.64644(19) 0.75829(15) 0.39910(12) 0.0313(5) Uani 1 1 d . A .
H13A H 0.5843 0.8147 0.3992 0.038 Uiso 1 1 calc R . .
H13B H 0.5970 0.7046 0.4147 0.038 Uiso 1 1 calc R . .
C14 C 0.7752(3) 0.88173(17) 0.49315(19) 0.0612(7) Uani 1 1 d . A .
H14A H 0.8389 0.8898 0.4351 0.092 Uiso 1 1 calc R . .
H14B H 0.8131 0.8840 0.5457 0.092 Uiso 1 1 calc R . .
H14C H 0.7047 0.9319 0.4968 0.092 Uiso 1 1 calc R . .
C15 C 0.6005(3) 0.7554(2) 0.61326(15) 0.0642(8) Uani 1 1 d . A .
H15A H 0.5306 0.8060 0.6184 0.096 Uiso 1 1 calc R . .
H15B H 0.6439 0.7590 0.6626 0.096 Uiso 1 1 calc R . .
H15C H 0.5674 0.6952 0.6193 0.096 Uiso 1 1 calc R . .
C16 C 0.8507(2) 0.67376(16) 0.49956(15) 0.0439(6) Uani 1 1 d . A .
H16A H 0.8211 0.6123 0.5055 0.066 Uiso 1 1 calc R . .
H16B H 0.8853 0.6818 0.5526 0.066 Uiso 1 1 calc R . .
H16C H 0.9167 0.6785 0.4421 0.066 Uiso 1 1 calc R . .
C17 C 0.9425(8) 0.7623(6) -0.2234(5) 0.085(3) Uani 0.606(6) 1 d PD A 1
H17A H 0.9201 0.8024 -0.2743 0.127 Uiso 0.606(6) 1 calc PR A 1
H17B H 0.9470 0.6967 -0.2373 0.127 Uiso 0.606(6) 1 calc PR A 1
H17C H 1.0248 0.7745 -0.2161 0.127 Uiso 0.606(6) 1 calc PR A 1
C18 C 0.8492(8) 0.8826(5) -0.1220(6) 0.068(2) Uani 0.606(6) 1 d PD A 1
H18A H 0.8365 0.9229 -0.1756 0.102 Uiso 0.606(6) 1 calc PR A 1
H18B H 0.9291 0.8918 -0.1083 0.102 Uiso 0.606(6) 1 calc PR A 1
H18C H 0.7793 0.8984 -0.0682 0.102 Uiso 0.606(6) 1 calc PR A 1
C19 C 0.7189(5) 0.7759(3) -0.1546(3) 0.0558(17) Uani 0.606(6) 1 d PD A 1
H19A H 0.6582 0.8135 -0.1064 0.067 Uiso 0.606(6) 1 calc PR A 1
H19B H 0.7122 0.8055 -0.2155 0.067 Uiso 0.606(6) 1 calc PR A 1
C17A C 0.9916(8) 0.7871(9) -0.2034(9) 0.062(3) Uani 0.394(6) 1 d PD A 2
H17D H 0.9884 0.8199 -0.2629 0.093 Uiso 0.394(6) 1 calc PR A 2
H17E H 1.0362 0.7240 -0.2143 0.093 Uiso 0.394(6) 1 calc PR A 2
H17F H 1.0364 0.8213 -0.1703 0.093 Uiso 0.394(6) 1 calc PR A 2
C18A C 0.7933(10) 0.8638(8) -0.1249(8) 0.060(3) Uani 0.394(6) 1 d PD A 2
H18D H 0.8409 0.8973 -0.0933 0.089 Uiso 0.394(6) 1 calc PR A 2
H18E H 0.7092 0.8583 -0.0848 0.089 Uiso 0.394(6) 1 calc PR A 2
H18F H 0.7850 0.8983 -0.1827 0.089 Uiso 0.394(6) 1 calc PR A 2
C19A C 0.8042(6) 0.7187(5) -0.1971(4) 0.045(2) Uani 0.394(6) 1 d PD A 2
H19C H 0.7951 0.7519 -0.2560 0.054 Uiso 0.394(6) 1 calc PR A 2
H19D H 0.8671 0.6629 -0.2126 0.054 Uiso 0.394(6) 1 calc PR A 2
C20 C 0.6821(3) 0.6880(2) -0.14858(17) 0.0699(9) Uani 1 1 d . . .
H20A H 0.7479 0.6477 -0.1912 0.084 Uiso 1 1 calc R A 1
H20B H 0.6031 0.6923 -0.1698 0.084 Uiso 1 1 calc R A 1
C21 C 0.6837(3) 0.54250(19) -0.06055(19) 0.0707(9) Uani 1 1 d . . .
H21A H 0.6727 0.5138 0.0022 0.106 Uiso 1 1 calc R A .
H21B H 0.7700 0.5241 -0.0965 0.106 Uiso 1 1 calc R . .
H21C H 0.6235 0.5215 -0.0907 0.106 Uiso 1 1 calc R . .
C22 C 0.5316(2) 0.67056(19) -0.00423(18) 0.0594(7) Uani 1 1 d . . .
H22A H 0.5190 0.7376 0.0058 0.089 Uiso 1 1 calc R A .
H22B H 0.5156 0.6359 0.0558 0.089 Uiso 1 1 calc R . .
H22C H 0.4731 0.6563 -0.0397 0.089 Uiso 1 1 calc R . .
C23 C 0.1426(2) 0.85450(17) 0.42374(17) 0.0547(7) Uani 1 1 d . . .
H23A H 0.0744 0.8695 0.4788 0.082 Uiso 1 1 calc R A .
H23B H 0.1110 0.8215 0.3810 0.082 Uiso 1 1 calc R . .
H23C H 0.1724 0.9123 0.3930 0.082 Uiso 1 1 calc R . .
C24 C 0.2871(3) 0.84327(17) 0.51954(18) 0.0571(7) Uani 1 1 d . . .
H24A H 0.3137 0.9032 0.4925 0.086 Uiso 1 1 calc R A .
H24B H 0.3581 0.8045 0.5377 0.086 Uiso 1 1 calc R . .
H24C H 0.2169 0.8540 0.5742 0.086 Uiso 1 1 calc R . .
C25 C 0.2056(2) 0.70576(14) 0.49296(14) 0.0381(5) Uani 1 1 d . . .
H25A H 0.1205 0.7179 0.5349 0.046 Uiso 1 1 calc R A .
H25B H 0.2642 0.6774 0.5310 0.046 Uiso 1 1 calc R . .
C26 C 0.2014(2) 0.63714(15) 0.42377(15) 0.0391(5) Uani 1 1 d . A .
H26A H 0.1603 0.5836 0.4573 0.047 Uiso 1 1 calc R . .
H26B H 0.1484 0.6673 0.3824 0.047 Uiso 1 1 calc R . .
C27 C 0.3090(3) 0.54380(17) 0.29556(16) 0.0560(7) Uani 1 1 d . . .
H27A H 0.2719 0.4880 0.3251 0.084 Uiso 1 1 calc R A .
H27B H 0.3914 0.5251 0.2538 0.084 Uiso 1 1 calc R . .
H27C H 0.2529 0.5794 0.2601 0.084 Uiso 1 1 calc R . .
C28 C 0.4023(2) 0.54479(15) 0.42317(16) 0.0448(6) Uani 1 1 d . . .
H28A H 0.4205 0.5837 0.4679 0.067 Uiso 1 1 calc R A .
H28B H 0.4818 0.5181 0.3826 0.067 Uiso 1 1 calc R . .
H28C H 0.3560 0.4943 0.4564 0.067 Uiso 1 1 calc R . .
Si1 Si 1.08430(5) 0.78884(4) 0.12970(4) 0.02831(14) Uani 1 1 d . A .
Si2 Si 0.61170(6) 0.97246(4) 0.19148(4) 0.03401(15) Uani 1 1 d . A .
Si3 Si 0.78499(6) 0.49556(4) 0.22371(4) 0.03357(15) Uani 1 1 d . . .
Si4 Si 0.71563(6) 0.76670(4) 0.49674(4) 0.03346(15) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mg C1 2.232(2) . ?
Mg C5 2.2951(18) . ?
Mg C9 2.314(2) . ?
Mg C13 2.230(2) . ?
K1 N1 2.9036(17) . ?
K1 N2 2.8599(18) . ?
K1 C1 3.418(2) . ?
K1 C2 3.289(3) . ?
K1 C5 3.116(2) . ?
K1 C9 3.006(2) . ?
K1 C10 3.314(2) . ?
K1 C18 3.520(8) . ?
K1 C19 3.534(3) . ?
K1 C18A 3.435(12) . ?
K2 N3 2.9016(19) . ?
K2 N4 2.8466(18) . ?
K2 C4 3.302(2) 1_455 ?
K2 C5 3.159(2) . ?
K2 C6 3.188(2) . ?
K2 C9 3.199(2) . ?
K2 C13 3.0428(18) . ?
N1 C17 1.360(7) . ?
N1 C18 1.527(7) . ?
N1 C19 1.540(5) . ?
N1 C17A 1.574(10) . ?
N1 C18A 1.304(10) . ?
N1 C19A 1.482(6) . ?
N2 C20 1.461(3) . ?
N2 C21 1.455(3) . ?
N2 C22 1.456(3) . ?
N3 C23 1.451(3) . ?
N3 C24 1.464(3) . ?
N3 C25 1.475(3) . ?
N4 C26 1.460(3) . ?
N4 C27 1.471(3) . ?
N4 C28 1.468(3) . ?
C1 H1A 0.990 . ?
C1 H1B 0.990 . ?
C1 Si1 1.809(2) . ?
C2 H2A 0.980 . ?
C2 H2B 0.980 . ?
C2 H2C 0.980 . ?
C2 Si1 1.874(3) . ?
C3 H3A 0.980 . ?
C3 H3B 0.980 . ?
C3 H3C 0.980 . ?
C3 Si1 1.851(3) . ?
C4 H4A 0.980 . ?
C4 H4B 0.980 . ?
C4 H4C 0.980 . ?
C4 Si1 1.883(2) . ?
C5 H5A 0.990 . ?
C5 H5B 0.990 . ?
C5 Si2 1.8291(19) . ?
C6 H6A 0.980 . ?
C6 H6B 0.980 . ?
C6 H6C 0.980 . ?
C6 Si2 1.881(2) . ?
C7 H7A 0.980 . ?
C7 H7B 0.980 . ?
C7 H7C 0.980 . ?
C7 Si2 1.865(2) . ?
C8 H8A 0.980 . ?
C8 H8B 0.980 . ?
C8 H8C 0.980 . ?
C8 Si2 1.883(2) . ?
C9 H9A 0.990 . ?
C9 H9B 0.990 . ?
C9 Si3 1.824(2) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C10 Si3 1.881(2) . ?
C11 H11A 0.980 . ?
C11 H11B 0.980 . ?
C11 H11C 0.980 . ?
C11 Si3 1.883(2) . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C12 Si3 1.863(2) . ?
C13 H13A 0.990 . ?
C13 H13B 0.990 . ?
C13 Si4 1.8227(18) . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C14 Si4 1.866(3) . ?
C15 H15A 0.980 . ?
C15 H15B 0.980 . ?
C15 H15C 0.980 . ?
C15 Si4 1.889(3) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C16 Si4 1.869(2) . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 H18A 0.980 . ?
C18 H18B 0.980 . ?
C18 H18C 0.980 . ?
C19 H19A 0.990 . ?
C19 H19B 0.990 . ?
C19 C20 1.378(5) . ?
C17A H17D 0.980 . ?
C17A H17E 0.980 . ?
C17A H17F 0.980 . ?
C18A H18D 0.980 . ?
C18A H18E 0.980 . ?
C18A H18F 0.980 . ?
C19A H19C 0.990 . ?
C19A H19D 0.990 . ?
C19A C20 1.469(7) . ?
C20 H20A 0.990 . ?
C20 H20B 0.990 . ?
C21 H21A 0.980 . ?
C21 H21B 0.980 . ?
C21 H21C 0.980 . ?
C22 H22A 0.980 . ?
C22 H22B 0.980 . ?
C22 H22C 0.980 . ?
C23 H23A 0.980 . ?
C23 H23B 0.980 . ?
C23 H23C 0.980 . ?
C24 H24A 0.980 . ?
C24 H24B 0.980 . ?
C24 H24C 0.980 . ?
C25 H25A 0.990 . ?
C25 H25B 0.990 . ?
C25 C26 1.500(3) . ?
C26 H26A 0.990 . ?
C26 H26B 0.990 . ?
C27 H27A 0.980 . ?
C27 H27B 0.980 . ?
C27 H27C 0.980 . ?
C28 H28A 0.980 . ?
C28 H28B 0.980 . ?
C28 H28C 0.980 . ?

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
C1 Mg C5 109.33(8) . . ?
C1 Mg C9 111.39(9) . . ?
C1 Mg C13 120.09(8) . . ?
C5 Mg C9 102.41(7) . . ?
C5 Mg C13 110.94(7) . . ?
C9 Mg C13 101.04(8) . . ?
N1 K1 N2 64.71(6) . . ?
N1 K1 C1 131.64(5) . . ?
N1 K1 C2 87.46(7) . . ?
N1 K1 C5 98.31(5) . . ?
N1 K1 C9 151.09(6) . . ?
N1 K1 C10 135.29(6) . . ?
N1 K1 C18 25.23(11) . . ?
N1 K1 C19 25.34(9) . . ?
N1 K1 C18A 21.74(17) . . ?
N2 K1 C1 160.23(6) . . ?
N2 K1 C2 144.82(6) . . ?
N2 K1 C5 100.55(6) . . ?
N2 K1 C9 89.87(6) . . ?
N2 K1 C10 97.93(6) . . ?
N2 K1 C18 81.74(12) . . ?
N2 K1 C19 42.16(8) . . ?
N2 K1 C18A 70.39(18) . . ?
C1 K1 C2 54.74(6) . . ?
C1 K1 C5 68.67(5) . . ?
C1 K1 C9 71.22(5) . . ?
C1 K1 C10 77.22(5) . . ?
C1 K1 C18 110.39(11) . . ?
C1 K1 C19 148.93(8) . . ?
C1 K1 C18A 120.32(18) . . ?
C2 K1 C5 104.60(7) . . ?
C2 K1 C9 121.11(7) . . ?
C2 K1 C10 86.83(9) . . ?
C2 K1 C18 80.58(15) . . ?
C2 K1 C19 112.79(10) . . ?
C2 K1 C18A 91.92(19) . . ?
C5 K1 C9 71.83(5) . . ?
C5 K1 C10 126.00(5) . . ?
C5 K1 C18 76.72(14) . . ?
C5 K1 C19 90.95(9) . . ?
C5 K1 C18A 76.60(18) . . ?
C9 K1 C10 57.91(5) . . ?
C9 K1 C18 145.31(15) . . ?
C9 K1 C19 125.86(9) . . ?
C9 K1 C18A 138.75(18) . . ?
C10 K1 C18 156.48(15) . . ?
C10 K1 C19 133.31(8) . . ?
C10 K1 C18A 156.91(18) . . ?
C18 K1 C19 39.79(12) . . ?
C18 K1 C18A 11.76(15) . . ?
C19 K1 C18A 28.97(19) . . ?
N3 K2 N4 64.88(5) . . ?
N3 K2 C4 89.14(6) . 1_455 ?
N3 K2 C5 140.57(5) . . ?
N3 K2 C6 85.31(6) . . ?
N3 K2 C9 139.23(5) . . ?
N3 K2 C13 91.08(5) . . ?
N4 K2 C4 84.96(6) . 1_455 ?
N4 K2 C5 153.10(5) . . ?
N4 K2 C6 148.61(6) . . ?
N4 K2 C9 84.93(5) . . ?
N4 K2 C13 102.38(5) . . ?
C4 K2 C5 101.04(5) 1_455 . ?
C4 K2 C6 85.03(7) 1_455 . ?
C4 K2 C9 116.05(6) 1_455 . ?
C4 K2 C13 171.99(7) 1_455 . ?
C5 K2 C6 58.25(6) . . ?
C5 K2 C9 68.80(5) . . ?
C5 K2 C13 73.88(5) . . ?
C6 K2 C9 126.04(6) . . ?
C6 K2 C13 87.00(6) . . ?
C9 K2 C13 68.33(5) . . ?
K1 N1 C17 128.4(4) . . ?
K1 N1 C18 100.6(3) . . ?
K1 N1 C19 100.85(18) . . ?
K1 N1 C17A 114.6(4) . . ?
K1 N1 C18A 102.7(5) . . ?
K1 N1 C19A 106.9(2) . . ?
C17 N1 C18 108.8(5) . . ?
C17 N1 C19 112.1(4) . . ?
C18 N1 C19 103.0(4) . . ?
C17A N1 C18A 110.7(6) . . ?
C17A N1 C19A 102.8(5) . . ?
C18A N1 C19A 119.6(5) . . ?
K1 N2 C20 110.59(15) . . ?
K1 N2 C21 105.57(14) . . ?
K1 N2 C22 111.16(14) . . ?
C20 N2 C21 110.4(2) . . ?
C20 N2 C22 109.9(2) . . ?
C21 N2 C22 109.2(2) . . ?
K2 N3 C23 108.54(13) . . ?
K2 N3 C24 111.33(14) . . ?
K2 N3 C25 108.65(12) . . ?
C23 N3 C24 108.85(17) . . ?
C23 N3 C25 110.53(18) . . ?
C24 N3 C25 108.95(17) . . ?
K2 N4 C26 107.61(12) . . ?
K2 N4 C27 111.45(13) . . ?
K2 N4 C28 108.88(13) . . ?
C26 N4 C27 109.36(18) . . ?
C26 N4 C28 111.44(16) . . ?
C27 N4 C28 108.13(17) . . ?
Mg C1 H1A 103.1 . . ?
Mg C1 H1B 103.1 . . ?
Mg C1 Si1 136.22(10) . . ?
H1A C1 H1B 105.1 . . ?
H1A C1 Si1 103.1 . . ?
H1B C1 Si1 103.1 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2A C2 Si1 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H2B C2 Si1 109.5 . . ?
H2C C2 Si1 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3A C3 Si1 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H3B C3 Si1 109.5 . . ?
H3C C3 Si1 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4A C4 Si1 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H4B C4 Si1 109.5 . . ?
H4C C4 Si1 109.5 . . ?
Mg C5 H5A 106.7 . . ?
Mg C5 H5B 106.7 . . ?
Mg C5 Si2 122.59(9) . . ?
H5A C5 H5B 106.6 . . ?
H5A C5 Si2 106.7 . . ?
H5B C5 Si2 106.7 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6A C6 Si2 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H6B C6 Si2 109.5 . . ?
H6C C6 Si2 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7A C7 Si2 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7B C7 Si2 109.5 . . ?
H7C C7 Si2 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8A C8 Si2 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H8B C8 Si2 109.5 . . ?
H8C C8 Si2 109.5 . . ?
Mg C9 H9A 107.1 . . ?
Mg C9 H9B 107.1 . . ?
Mg C9 Si3 120.81(10) . . ?
H9A C9 H9B 106.8 . . ?
H9A C9 Si3 107.1 . . ?
H9B C9 Si3 107.1 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10A C10 Si3 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H10B C10 Si3 109.5 . . ?
H10C C10 Si3 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11A C11 Si3 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H11B C11 Si3 109.5 . . ?
H11C C11 Si3 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12A C12 Si3 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12B C12 Si3 109.5 . . ?
H12C C12 Si3 109.5 . . ?
Mg C13 H13A 106.1 . . ?
Mg C13 H13B 106.1 . . ?
Mg C13 Si4 125.02(11) . . ?
H13A C13 H13B 106.3 . . ?
H13A C13 Si4 106.1 . . ?
H13B C13 Si4 106.1 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14A C14 Si4 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H14B C14 Si4 109.5 . . ?
H14C C14 Si4 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15A C15 Si4 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H15B C15 Si4 109.5 . . ?
H15C C15 Si4 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16A C16 Si4 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H16B C16 Si4 109.5 . . ?
H16C C16 Si4 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
K1 C19 N1 53.81(13) . . ?
K1 C19 H19A 80.9 . . ?
K1 C19 H19B 162.0 . . ?
K1 C19 C20 83.31(18) . . ?
N1 C19 H19A 108.2 . . ?
N1 C19 H19B 108.2 . . ?
N1 C19 C20 116.2(3) . . ?
H19A C19 H19B 107.4 . . ?
H19A C19 C20 108.2 . . ?
H19B C19 C20 108.2 . . ?
N1 C17A H17D 109.5 . . ?
N1 C17A H17E 109.5 . . ?
N1 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N1 C18A H18D 109.5 . . ?
N1 C18A H18E 109.5 . . ?
N1 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N1 C19A H19C 108.7 . . ?
N1 C19A H19D 108.7 . . ?
N1 C19A C20 114.3(4) . . ?
H19C C19A H19D 107.6 . . ?
H19C C19A C20 108.7 . . ?
H19D C19A C20 108.7 . . ?
N2 C20 C19 114.2(3) . . ?
N2 C20 C19A 122.2(3) . . ?
N2 C20 H20A 108.7 . . ?
N2 C20 H20B 108.7 . . ?
C19 C20 C19A 51.5(3) . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C19A C20 H20A 57.7 . . ?
C19A C20 H20B 129.1 . . ?
H20A C20 H20B 107.6 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 H25A 108.7 . . ?
N3 C25 H25B 108.7 . . ?
N3 C25 C26 114.10(17) . . ?
H25A C25 H25B 107.6 . . ?
H25A C25 C26 108.7 . . ?
H25B C25 C26 108.7 . . ?
N4 C26 C25 114.08(18) . . ?
N4 C26 H26A 108.7 . . ?
N4 C26 H26B 108.7 . . ?
C25 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 Si1 C2 113.77(13) . . ?
C1 Si1 C3 112.32(13) . . ?
C1 Si1 C4 115.98(10) . . ?
C2 Si1 C3 105.9(2) . . ?
C2 Si1 C4 103.09(13) . . ?
C3 Si1 C4 104.69(15) . . ?
C5 Si2 C6 112.70(10) . . ?
C5 Si2 C7 111.65(10) . . ?
C5 Si2 C8 114.73(11) . . ?
C6 Si2 C7 106.15(13) . . ?
C6 Si2 C8 104.76(11) . . ?
C7 Si2 C8 106.17(13) . . ?
C9 Si3 C10 111.99(9) . . ?
C9 Si3 C11 115.23(11) . . ?
C9 Si3 C12 110.14(10) . . ?
C10 Si3 C11 105.04(11) . . ?
C10 Si3 C12 106.17(11) . . ?
C11 Si3 C12 107.75(13) . . ?
C13 Si4 C14 111.15(11) . . ?
C13 Si4 C15 113.53(11) . . ?
C13 Si4 C16 112.60(10) . . ?
C14 Si4 C15 106.12(13) . . ?
C14 Si4 C16 107.54(11) . . ?
C15 Si4 C16 105.44(11) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.041

#===END








_database_code_depnum_ccdc_archive 'CCDC 1010343'
