# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2357068'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;

_audit_creation_date             2024-06-14T14:00:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C56 H92 Mg2 N4 O2 Si4'
_chemical_formula_sum            'C56 H92 Mg2 N4 O2 Si4'
_chemical_formula_weight         1014.32

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.6370(2)
_cell_length_b                   11.51056(14)
_cell_length_c                   17.4414(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.6621(15)
_cell_angle_gamma                90
_cell_volume                     2974.22(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    119.96(16)
_cell_measurement_reflns_used    9328
_cell_measurement_theta_min      4.682
_cell_measurement_theta_max      72.317
_cell_measurement_wavelength     1.5418

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.087
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 7 -3 0.11
1 6 7 0.0901
-1 -6 -6 0.0632
3 -1 -11 0.0654
10 0 -3 0.0675
6 -2 5 0.0929
-3 -2 11 0.0711
-7 -4 7 0.0553
-8 -5 1 0.036
-5 -3 -7 0.0663
4 2 -11 0.0769
-6 0 11 0.0538
-9 -1 8 0.0295
-10 -1 1 0.0392
-4 -1 -9 0.0664
-7 2 10 0.0433
-10 2 2 0.0567
-3 4 -7 0.09
4 -7 0 0.103
8 5 -1 0.0697
7 4 -8 0.0819
9 2 -7 0.0559
7 1 -10 0.0582
8 -2 -9 0.0564
10 -1 -4 0.0705


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
        Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      119.96(16)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0444689
_diffrn_orient_matrix_ub_12      -0.1204982
_diffrn_orient_matrix_ub_13      0.0050532
_diffrn_orient_matrix_ub_21      -0.0825643
_diffrn_orient_matrix_ub_22      -0.05617
_diffrn_orient_matrix_ub_23      0.0150968
_diffrn_orient_matrix_ub_31      -0.0448733
_diffrn_orient_matrix_ub_32      -0.0158891
_diffrn_orient_matrix_ub_33      -0.091842
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_number            18726
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.8403
_diffrn_reflns_theta_max         72.3271
_diffrn_reflns_theta_full        73.1113
_diffrn_measured_fraction_theta_full 0.9831
_diffrn_measured_fraction_theta_max 0.9963
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             5857
_reflns_number_gt                5221
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+1.0122P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5857
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.038

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si -0.09457(2) 0.74034(3) 0.10544(2) 0.01879(8) Uani 1 1 d . . . . .
Si2 Si 0.05531(2) 0.72422(3) 0.02297(2) 0.01530(8) Uani 1 1 d . . . . .
Mg Mg -0.11285(3) 0.52971(3) 0.03287(2) 0.01857(9) Uani 1 1 d . . . . .
O O -0.03163(5) 0.67493(7) 0.05273(5) 0.01809(17) Uani 1 1 d . . . . .
N1 N -0.16387(7) 0.62623(9) 0.09858(6) 0.0184(2) Uani 1 1 d . . . . .
N2 N 0.12931(6) 0.61483(8) 0.02893(6) 0.01641(19) Uani 1 1 d . . . . .
C1 C -0.22760(8) 0.60420(10) 0.13885(7) 0.0186(2) Uani 1 1 d . . . . .
C2 C -0.31982(8) 0.63131(11) 0.10093(8) 0.0223(2) Uani 1 1 d . . . . .
C3 C -0.38210(9) 0.60158(12) 0.13982(9) 0.0286(3) Uani 1 1 d . . . . .
H3 H -0.44408 0.619506 0.1146 0.034 Uiso 1 1 calc R U . . .
C4 C -0.35564(10) 0.54663(13) 0.21421(9) 0.0325(3) Uani 1 1 d . . . . .
H4 H -0.398963 0.527788 0.239961 0.039 Uiso 1 1 calc R U . . .
C5 C -0.26552(10) 0.51925(12) 0.25093(8) 0.0295(3) Uani 1 1 d . . . . .
H5 H -0.247522 0.480984 0.301867 0.035 Uiso 1 1 calc R U . . .
C6 C -0.20073(8) 0.54682(11) 0.21448(7) 0.0222(2) Uani 1 1 d . . . . .
C7 C -0.35189(9) 0.68796(12) 0.01816(8) 0.0268(3) Uani 1 1 d . . . . .
H7 H -0.297281 0.703743 0.001769 0.032 Uiso 1 1 calc R U . . .
C8 C -0.39754(12) 0.80423(14) 0.02041(11) 0.0418(4) Uani 1 1 d . . . . .
H8A H -0.453997 0.791315 0.032227 0.063 Uiso 1 1 calc R U . . .
H8B H -0.41062 0.842824 -0.032179 0.063 Uiso 1 1 calc R U . . .
H8C H -0.357375 0.853351 0.062628 0.063 Uiso 1 1 calc R U . . .
C9 C -0.41350(12) 0.60739(14) -0.04576(9) 0.0408(4) Uani 1 1 d . . . . .
H9A H -0.381532 0.53482 -0.047798 0.061 Uiso 1 1 calc R U . . .
H9B H -0.43041 0.645438 -0.098779 0.061 Uiso 1 1 calc R U . . .
H9C H -0.468007 0.590347 -0.031607 0.061 Uiso 1 1 calc R U . . .
C10 C -0.10389(9) 0.50635(12) 0.25362(8) 0.0259(3) Uani 1 1 d . . . . .
H10 H -0.066836 0.542163 0.22256 0.031 Uiso 1 1 calc R U . . .
C11 C -0.09728(11) 0.37459(14) 0.24624(10) 0.0369(3) Uani 1 1 d . . . . .
H11A H -0.134757 0.336579 0.274401 0.055 Uiso 1 1 calc R U . . .
H11B H -0.034339 0.350198 0.270609 0.055 Uiso 1 1 calc R U . . .
H11C H -0.118502 0.352502 0.188965 0.055 Uiso 1 1 calc R U . . .
C12 C -0.06347(11) 0.54567(15) 0.34165(9) 0.0383(3) Uani 1 1 d . . . . .
H12A H -0.068023 0.630362 0.344603 0.057 Uiso 1 1 calc R U . . .
H12B H 0.000128 0.522527 0.362309 0.057 Uiso 1 1 calc R U . . .
H12C H -0.096617 0.509306 0.374431 0.057 Uiso 1 1 calc R U . . .
C13 C -0.14541(10) 0.87439(12) 0.04991(10) 0.0330(3) Uani 1 1 d . . . . .
H13A H -0.178687 0.854846 -0.006452 0.05 Uiso 1 1 calc R U . . .
H13B H -0.097506 0.930112 0.051433 0.05 Uiso 1 1 calc R U . . .
H13C H -0.186815 0.908848 0.075485 0.05 Uiso 1 1 calc R U . . .
C14 C -0.02399(10) 0.78312(13) 0.20942(8) 0.0302(3) Uani 1 1 d . . . . .
H14A H -0.062604 0.793135 0.243483 0.045 Uiso 1 1 calc R U . . .
H14B H 0.006999 0.856377 0.207044 0.045 Uiso 1 1 calc R U . . .
H14C H 0.020771 0.722363 0.232441 0.045 Uiso 1 1 calc R U . . .
C15 C 0.00130(9) 0.77413(12) -0.08326(8) 0.0262(3) Uani 1 1 d . . . . .
H15A H 0.045342 0.817633 -0.101174 0.039 Uiso 1 1 calc R U . . .
H15B H -0.050169 0.824375 -0.085943 0.039 Uiso 1 1 calc R U . . .
H15C H -0.01966 0.706607 -0.118504 0.039 Uiso 1 1 calc R U . . .
C16 C 0.10724(8) 0.84950(11) 0.08863(8) 0.0243(3) Uani 1 1 d . . . . .
H16A H 0.134925 0.822559 0.144411 0.036 Uiso 1 1 calc R U . . .
H16B H 0.060618 0.907266 0.086898 0.036 Uiso 1 1 calc R U . . .
H16C H 0.153551 0.88471 0.069217 0.036 Uiso 1 1 calc R U . . .
C17 C 0.21979(7) 0.62197(10) 0.08488(7) 0.0174(2) Uani 1 1 d . . . . .
C18 C 0.28548(8) 0.69397(10) 0.06853(7) 0.0191(2) Uani 1 1 d . . . . .
C19 C 0.37179(8) 0.70041(11) 0.12478(8) 0.0228(2) Uani 1 1 d . . . . .
H19 H 0.415409 0.749389 0.11385 0.027 Uiso 1 1 calc R U . . .
C20 C 0.39576(8) 0.63743(12) 0.19615(8) 0.0245(3) Uani 1 1 d . . . . .
H20 H 0.454609 0.644182 0.234196 0.029 Uiso 1 1 calc R U . . .
C21 C 0.33297(9) 0.56494(12) 0.21106(8) 0.0251(3) Uani 1 1 d . . . . .
H21 H 0.349509 0.520443 0.259477 0.03 Uiso 1 1 calc R U . . .
C22 C 0.24519(8) 0.55507(11) 0.15664(7) 0.0224(2) Uani 1 1 d . . . . .
C23 C 0.26744(8) 0.75971(11) -0.01078(8) 0.0225(2) Uani 1 1 d . . . . .
H23 H 0.200578 0.765854 -0.036734 0.027 Uiso 1 1 calc R U . . .
C24 C 0.30568(10) 0.69256(12) -0.06841(8) 0.0305(3) Uani 1 1 d . . . . .
H24A H 0.371281 0.685398 -0.044143 0.046 Uiso 1 1 calc R U . . .
H24B H 0.291662 0.734396 -0.119897 0.046 Uiso 1 1 calc R U . . .
H24C H 0.278538 0.614968 -0.078026 0.046 Uiso 1 1 calc R U . . .
C25 C 0.30659(10) 0.88286(12) 0.00032(9) 0.0303(3) Uani 1 1 d . . . . .
H25A H 0.286057 0.924452 0.04025 0.045 Uiso 1 1 calc R U . . .
H25B H 0.28611 0.924199 -0.05149 0.045 Uiso 1 1 calc R U . . .
H25C H 0.372665 0.878721 0.019309 0.045 Uiso 1 1 calc R U . . .
C26 C 0.18227(9) 0.46839(14) 0.17651(9) 0.0328(3) Uani 1 1 d . . . . .
H26 H 0.122595 0.472965 0.132765 0.039 Uiso 1 1 calc R U . . .
C27 C 0.21862(11) 0.34485(14) 0.17675(10) 0.0412(4) Uani 1 1 d . . . . .
H27A H 0.218467 0.324558 0.122139 0.062 Uiso 1 1 calc R U . . .
H27B H 0.180234 0.290245 0.193945 0.062 Uiso 1 1 calc R U . . .
H27C H 0.280421 0.340663 0.214322 0.062 Uiso 1 1 calc R U . . .
C28 C 0.16683(12) 0.49629(18) 0.25706(11) 0.0499(5) Uani 1 1 d . . . . .
H28A H 0.224076 0.489706 0.301302 0.075 Uiso 1 1 calc R U . . .
H28B H 0.12306 0.441391 0.265994 0.075 Uiso 1 1 calc R U . . .
H28C H 0.143502 0.575598 0.255343 0.075 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Si1 N1 1.6825(10) . ?
Si1 O 1.7206(8) . ?
Si1 C13 1.8595(14) . ?
Si1 C14 1.8623(14) . ?
Si1 Mg 2.7075(5) . ?
Si2 N2 1.6906(10) . ?
Si2 O 1.7003(8) . ?
Si2 C16 1.8588(13) . ?
Si2 C15 1.8639(13) . ?
Mg N1 1.9414(10) . ?
Mg N2 1.9542(10) 3_565 ?
Mg O 2.0605(9) . ?
Mg C17 2.8044(12) 3_565 ?
N1 C1 1.4137(15) . ?
N2 C17 1.4412(14) . ?
C1 C6 1.4136(17) . ?
C1 C2 1.4156(17) . ?
C2 C3 1.3959(18) . ?
C2 C7 1.5158(18) . ?
C3 C4 1.382(2) . ?
C3 H3 0.95 . ?
C4 C5 1.385(2) . ?
C4 H4 0.95 . ?
C5 C6 1.3939(18) . ?
C5 H5 0.95 . ?
C6 C10 1.5214(17) . ?
C7 C8 1.5232(19) . ?
C7 C9 1.531(2) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.528(2) . ?
C10 C12 1.5299(18) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C22 1.4139(17) . ?
C17 C18 1.4179(16) . ?
C18 C19 1.3937(17) . ?
C18 C23 1.5218(16) . ?
C19 C20 1.3845(19) . ?
C19 H19 0.95 . ?
C20 C21 1.3752(19) . ?
C20 H20 0.95 . ?
C21 C22 1.4014(17) . ?
C21 H21 0.95 . ?
C22 C26 1.5172(18) . ?
C23 C25 1.5316(18) . ?
C23 C24 1.5329(18) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.531(2) . ?
C26 C28 1.534(2) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 O 94.92(5) . . ?
N1 Si1 C13 116.90(6) . . ?
O Si1 C13 107.88(6) . . ?
N1 Si1 C14 116.31(6) . . ?
O Si1 C14 111.96(5) . . ?
C13 Si1 C14 108.01(7) . . ?
N1 Si1 Mg 45.44(3) . . ?
O Si1 Mg 49.54(3) . . ?
C13 Si1 Mg 122.41(5) . . ?
C14 Si1 Mg 129.27(5) . . ?
N2 Si2 O 109.33(5) . . ?
N2 Si2 C16 112.60(5) . . ?
O Si2 C16 107.76(5) . . ?
N2 Si2 C15 111.97(6) . . ?
O Si2 C15 104.72(5) . . ?
C16 Si2 C15 110.06(6) . . ?
N1 Mg N2 143.74(5) . 3_565 ?
N1 Mg O 77.54(4) . . ?
N2 Mg O 138.48(4) 3_565 . ?
N1 Mg Si1 38.14(3) . . ?
N2 Mg Si1 174.78(3) 3_565 . ?
O Mg Si1 39.45(2) . . ?
N1 Mg C17 121.82(4) . 3_565 ?
N2 Mg C17 28.78(4) 3_565 3_565 ?
O Mg C17 145.00(4) . 3_565 ?
Si1 Mg C17 148.09(3) . 3_565 ?
Si2 O Si1 131.84(5) . . ?
Si2 O Mg 136.84(5) . . ?
Si1 O Mg 91.01(4) . . ?
C1 N1 Si1 130.16(8) . . ?
C1 N1 Mg 132.75(8) . . ?
Si1 N1 Mg 96.42(5) . . ?
C17 N2 Si2 120.23(8) . . ?
C17 N2 Mg 110.45(7) . 3_565 ?
Si2 N2 Mg 129.30(5) . 3_565 ?
C6 C1 N1 120.08(10) . . ?
C6 C1 C2 119.54(11) . . ?
N1 C1 C2 120.20(11) . . ?
C3 C2 C1 118.93(12) . . ?
C3 C2 C7 119.91(11) . . ?
C1 C2 C7 121.12(11) . . ?
C4 C3 C2 121.49(12) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.53(12) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.18(13) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.32(12) . . ?
C5 C6 C10 119.34(12) . . ?
C1 C6 C10 121.17(11) . . ?
C2 C7 C8 111.61(12) . . ?
C2 C7 C9 111.85(12) . . ?
C8 C7 C9 111.10(12) . . ?
C2 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 110.52(11) . . ?
C6 C10 C12 113.08(11) . . ?
C11 C10 C12 111.15(12) . . ?
C6 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 118.68(10) . . ?
C22 C17 N2 120.34(10) . . ?
C18 C17 N2 120.97(10) . . ?
C22 C17 Mg 104.00(8) . 3_565 ?
C18 C17 Mg 121.14(8) . 3_565 ?
N2 C17 Mg 40.76(5) . 3_565 ?
C19 C18 C17 119.36(11) . . ?
C19 C18 C23 118.00(11) . . ?
C17 C18 C23 122.54(10) . . ?
C20 C19 C18 121.84(11) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C21 C20 C19 118.92(11) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 121.66(12) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 119.49(11) . . ?
C21 C22 C26 117.69(11) . . ?
C17 C22 C26 122.78(11) . . ?
C18 C23 C25 113.26(11) . . ?
C18 C23 C24 110.34(10) . . ?
C25 C23 C24 108.99(10) . . ?
C18 C23 H23 108 . . ?
C25 C23 H23 108 . . ?
C24 C23 H23 108 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 110.12(12) . . ?
C22 C26 C28 112.04(14) . . ?
C27 C26 C28 111.05(13) . . ?
C22 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?



# END of CIF

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2357071'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;

_audit_creation_date             2024-06-14T15:57:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42  H68  N2  O3  Mg1  Si2  K1'
_chemical_formula_sum            'C42 H68 K Mg N2 O3 Si2'
_chemical_formula_weight         768.57

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.32120(19)
_cell_length_b                   20.5716(2)
_cell_length_c                   15.38509(18)
_cell_angle_alpha                90
_cell_angle_beta                 94.3942(11)
_cell_angle_gamma                90
_cell_volume                     4519.27(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    13942
_cell_measurement_theta_min      3.75
_cell_measurement_theta_max      72.306
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.124
_exptl_crystal_density_diffrn    1.13
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1668
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -13 -1 0.0749
0 13 1 0.0519
-8 5 -1 0.154
-1 6 9 0.095
7 -2 6 0.1654
-1 -5 -9 0.1107
6 -8 -6 0.2164
0 -11 -6 0.0876
8 3 4 0.1908
-9 0 -2 0.1718
5 8 5 0.1247
1 -13 0 0.0745
-1 -13 1 0.0879
-8 -6 2 0.1619
9 5 -2 0.2364
5 11 -1 0.16
-1 13 0 0.0464
4 -11 3 0.1262
0 -11 6 0.1021
8 2 -6 0.2554
0 11 -6 0.0826
-7 -4 6 0.1669
-5 11 -3 0.1028
6 -7 5 0.1486
0 -3 10 0.1199
5 -1 -9 0.2157
2 -5 9 0.128
1 3 -10 0.133
0 -7 -8 0.1016
3 5 8 0.1217
-8 1 -5 0.1639
-7 8 3 0.1525


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.95
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
        Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      120.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0528036
_diffrn_orient_matrix_ub_12      0.0642861
_diffrn_orient_matrix_ub_13      -0.0115616
_diffrn_orient_matrix_ub_21      -0.0193072
_diffrn_orient_matrix_ub_22      -0.0054487
_diffrn_orient_matrix_ub_23      -0.0996447
_diffrn_orient_matrix_ub_31      -0.0920515
_diffrn_orient_matrix_ub_32      0.0380332
_diffrn_orient_matrix_ub_33      0.0052159
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_number            30357
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.5942
_diffrn_reflns_theta_max         72.509
_diffrn_reflns_theta_full        73.1113
_diffrn_measured_fraction_theta_full 0.9802
_diffrn_measured_fraction_theta_max 0.9928
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_coverage         0
_reflns_number_total             8888
_reflns_number_gt                8218
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+3.1284P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8888
_refine_ls_number_parameters     497
_refine_ls_number_restraints     33
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K K 0.21844(3) 0.07173(2) 0.91155(3) 0.02990(11) Uani 1 1 d . . . . .
Si1 Si -0.15437(3) 0.20137(2) 0.96622(3) 0.01980(11) Uani 1 1 d . . . . .
Si2 Si 0.02677(4) 0.19142(2) 0.87211(3) 0.02487(12) Uani 1 1 d . . . . .
Mg Mg -0.02677(4) 0.06648(3) 0.97349(4) 0.02195(13) Uani 1 1 d . . . . .
O1 O 0.05108(9) 0.11950(6) 0.90602(9) 0.0271(3) Uani 1 1 d . . . . .
O2 O 0.36024(13) 0.15255(9) 0.97129(13) 0.0530(4) Uani 1 1 d . . . . .
O3 O 0.26829(12) 0.09018(9) 0.74744(11) 0.0451(4) Uani 1 1 d . . . . .
N1 N -0.14350(10) 0.12071(6) 0.99252(9) 0.0190(3) Uani 1 1 d . . . . .
N2 N -0.04479(10) 0.23173(7) 0.94290(9) 0.0212(3) Uani 1 1 d . . . . .
C1 C -0.22192(12) 0.08968(8) 1.02373(11) 0.0209(3) Uani 1 1 d . . . . .
C2 C -0.23624(13) 0.08924(8) 1.11471(12) 0.0252(4) Uani 1 1 d . . . . .
C3 C -0.31603(14) 0.06013(10) 1.14439(14) 0.0325(4) Uani 1 1 d . . . . .
H3 H -0.325205 0.061184 1.204877 0.039 Uiso 1 1 calc R U . . .
C4 C -0.38180(14) 0.02989(11) 1.08792(15) 0.0373(5) Uani 1 1 d . . . . .
H4 H -0.436365 0.011199 1.108997 0.045 Uiso 1 1 calc R U . . .
C5 C -0.36721(14) 0.02720(10) 1.00056(15) 0.0350(4) Uani 1 1 d . . . . .
H5 H -0.411488 0.005221 0.961897 0.042 Uiso 1 1 calc R U . . .
C6 C -0.28872(13) 0.05605(9) 0.96707(12) 0.0263(4) Uani 1 1 d . . . . .
C7 C -0.16373(15) 0.11699(9) 1.18133(12) 0.0300(4) Uani 1 1 d . . . . .
H7 H -0.12163 0.145975 1.149748 0.036 Uiso 1 1 calc R U . . .
C8 C -0.10348(17) 0.06224(11) 1.22365(14) 0.0398(5) Uani 1 1 d . . . . .
H8C H -0.07354 0.038096 1.178424 0.06 Uiso 1 1 calc R U . . .
H8B H -0.143155 0.03273 1.254658 0.06 Uiso 1 1 calc R U . . .
H8A H -0.055242 0.080886 1.264919 0.06 Uiso 1 1 calc R U . . .
C9 C -0.2062(2) 0.15773(12) 1.25160(15) 0.0496(6) Uani 1 1 d . . . . .
H9C H -0.241742 0.129427 1.288255 0.074 Uiso 1 1 calc R U . . .
H9B H -0.248044 0.190624 1.223856 0.074 Uiso 1 1 calc R U . . .
H9A H -0.155942 0.179225 1.287697 0.074 Uiso 1 1 calc R U . . .
C10 C -0.27410(14) 0.04785(9) 0.87112(12) 0.0313(4) Uani 1 1 d . . . . .
H10 H -0.225966 0.080216 0.85569 0.038 Uiso 1 1 calc R U . . .
C11 C -0.36299(17) 0.05980(11) 0.81119(15) 0.0425(5) Uani 1 1 d . . . . .
H11C H -0.388409 0.102801 0.823357 0.064 Uiso 1 1 calc R U . . .
H11B H -0.409625 0.026415 0.821694 0.064 Uiso 1 1 calc R U . . .
H11A H -0.347754 0.057832 0.750229 0.064 Uiso 1 1 calc R U . . .
C12 C -0.23560(17) -0.02040(11) 0.85449(14) 0.0405(5) Uani 1 1 d . . . . .
H12C H -0.282064 -0.053096 0.868101 0.061 Uiso 1 1 calc R U . . .
H12B H -0.177762 -0.027303 0.891637 0.061 Uiso 1 1 calc R U . . .
H12A H -0.222432 -0.024312 0.793138 0.061 Uiso 1 1 calc R U . . .
C13 C -0.20022(14) 0.25339(9) 1.05380(13) 0.0307(4) Uani 1 1 d . . . . .
H13C H -0.154821 0.253882 1.104804 0.046 Uiso 1 1 calc R U . . .
H13B H -0.259823 0.23563 1.07036 0.046 Uiso 1 1 calc R U . . .
H13A H -0.209937 0.297815 1.031939 0.046 Uiso 1 1 calc R U . . .
C14 C -0.24290(15) 0.21478(9) 0.87093(14) 0.0340(4) Uani 1 1 d . . . . .
H14C H -0.303547 0.19699 0.88458 0.051 Uiso 1 1 calc R U . . .
H14B H -0.221929 0.192858 0.819333 0.051 Uiso 1 1 calc R U . . .
H14A H -0.249279 0.261471 0.859315 0.051 Uiso 1 1 calc R U . . .
C15 C -0.01060(12) 0.29033(8) 0.98486(11) 0.0235(3) Uani 1 1 d . . . . .
C16 C -0.02420(13) 0.35094(9) 0.94281(12) 0.0273(4) Uani 1 1 d . . . . .
C17 C 0.01214(16) 0.40699(9) 0.98311(14) 0.0360(4) Uani 1 1 d . . . . .
H17 H 0.003578 0.447641 0.954306 0.043 Uiso 1 1 calc R U . . .
C18 C 0.06040(18) 0.40458(10) 1.06419(16) 0.0438(5) Uani 1 1 d . . . . .
H18 H 0.084542 0.443258 1.091136 0.053 Uiso 1 1 calc R U . . .
C19 C 0.07329(17) 0.34529(10) 1.10588(15) 0.0404(5) Uani 1 1 d . . . . .
H19 H 0.106602 0.343734 1.161661 0.049 Uiso 1 1 calc R U . . .
C20 C 0.03860(14) 0.28791(9) 1.06799(13) 0.0292(4) Uani 1 1 d . . . . .
C21 C -0.08012(15) 0.35774(9) 0.85545(12) 0.0303(4) Uani 1 1 d . . . . .
H21 H -0.0961 0.313036 0.83355 0.036 Uiso 1 1 calc R U . . .
C22 C -0.17209(16) 0.39394(10) 0.86570(14) 0.0379(5) Uani 1 1 d . . . . .
H22C H -0.158501 0.439025 0.882918 0.057 Uiso 1 1 calc R U . . .
H22B H -0.206186 0.372575 0.910601 0.057 Uiso 1 1 calc R U . . .
H22A H -0.210441 0.393377 0.810147 0.057 Uiso 1 1 calc R U . . .
C23 C -0.02501(19) 0.39167(11) 0.78727(15) 0.0442(5) Uani 1 1 d . . . . .
H23C H 0.032798 0.367489 0.779851 0.066 Uiso 1 1 calc R U . . .
H23B H -0.009452 0.436005 0.80665 0.066 Uiso 1 1 calc R U . . .
H23A H -0.063067 0.393252 0.731585 0.066 Uiso 1 1 calc R U . . .
C24 C 0.05609(16) 0.22451(9) 1.11788(13) 0.0358(5) Uani 1 1 d . . . . .
H24 H 0.014166 0.190582 1.089346 0.043 Uiso 1 1 calc R U . . .
C25 C 0.03261(19) 0.23036(12) 1.21307(15) 0.0470(6) Uani 1 1 d . . . . .
H25C H -0.031278 0.247029 1.215202 0.07 Uiso 1 1 calc R U . . .
H25B H 0.076779 0.260303 1.244037 0.07 Uiso 1 1 calc R U . . .
H25A H 0.03731 0.187495 1.240844 0.07 Uiso 1 1 calc R U . . .
C26 C 0.15692(19) 0.20155(12) 1.11422(19) 0.0529(6) Uani 1 1 d . . . . .
H26C H 0.19966 0.234722 1.140011 0.079 Uiso 1 1 calc R U . . .
H26B H 0.170008 0.194315 1.05338 0.079 Uiso 1 1 calc R U . . .
H26A H 0.165924 0.160866 1.146922 0.079 Uiso 1 1 calc R U . . .
C27 C 0.13591(18) 0.23997(11) 0.8645(2) 0.0512(7) Uani 1 1 d . . . . .
H27C H 0.177134 0.217659 0.826152 0.077 Uiso 1 1 calc R U . . .
H27B H 0.168103 0.244685 0.922685 0.077 Uiso 1 1 calc R U . . .
H27A H 0.119808 0.283046 0.840632 0.077 Uiso 1 1 calc R U . . .
C28 C -0.0348(2) 0.18718(14) 0.76077(15) 0.0560(7) Uani 1 1 d . . . . .
H28C H -0.089713 0.158873 0.761993 0.084 Uiso 1 1 calc R U . . .
H28B H 0.007855 0.169574 0.719812 0.084 Uiso 1 1 calc R U . . .
H28A H -0.05483 0.230879 0.742085 0.084 Uiso 1 1 calc R U . . .
C33 C 0.19621(18) 0.10144(12) 0.67961(16) 0.0441(5) Uani 1 1 d . . . . .
H33B H 0.194489 0.147895 0.662785 0.053 Uiso 1 1 calc R U . . .
H33A H 0.134349 0.089219 0.699215 0.053 Uiso 1 1 calc R U . . .
C34 C 0.2199(2) 0.05933(14) 0.60299(17) 0.0523(6) Uani 1 1 d . . . . .
H34B H 0.179118 0.020456 0.597964 0.063 Uiso 1 1 calc R U . . .
H34A H 0.212239 0.08413 0.547757 0.063 Uiso 1 1 calc R U . . .
C35 C 0.3202(2) 0.04022(18) 0.62316(19) 0.0673(8) Uani 1 1 d . . . . .
H35B H 0.358056 0.050676 0.573806 0.081 Uiso 1 1 calc R U . . .
H35A H 0.325585 -0.006878 0.635804 0.081 Uiso 1 1 calc R U . . .
C36 C 0.35168(18) 0.08001(15) 0.70277(18) 0.0542(7) Uani 1 1 d . . . . .
H36B H 0.399383 0.056203 0.740329 0.065 Uiso 1 1 calc R U . . .
H36A H 0.378526 0.122027 0.685616 0.065 Uiso 1 1 calc R U . . .
C29 C 0.4150(4) 0.1569(3) 1.0498(3) 0.0467(14) Uani 0.588(13) 1 d . U P A 1
H29A H 0.435815 0.113156 1.069907 0.056 Uiso 0.588(13) 1 calc R U P A 1
H29B H 0.378972 0.177006 1.095156 0.056 Uiso 0.588(13) 1 calc R U P A 1
C30 C 0.5000(8) 0.1996(5) 1.0317(7) 0.060(3) Uani 0.588(13) 1 d . U P A 1
H30A H 0.50479 0.237253 1.071799 0.071 Uiso 0.588(13) 1 calc R U P A 1
H30B H 0.558711 0.174083 1.039621 0.071 Uiso 0.588(13) 1 calc R U P A 1
C31 C 0.4836(8) 0.2215(7) 0.9406(6) 0.102(4) Uani 0.588(13) 1 d . U P A 1
H31A H 0.479694 0.269504 0.938074 0.122 Uiso 0.588(13) 1 calc R U P A 1
H31B H 0.535423 0.207144 0.906094 0.122 Uiso 0.588(13) 1 calc R U P A 1
C32 C 0.3991(9) 0.1938(6) 0.9078(7) 0.093(4) Uani 0.588(13) 1 d . U P A 1
H32A H 0.409816 0.167925 0.855172 0.112 Uiso 0.588(13) 1 calc R U P A 1
H32B H 0.353934 0.228696 0.890493 0.112 Uiso 0.588(13) 1 calc R U P A 1
C29A C 0.3848(7) 0.1893(7) 1.0540(5) 0.056(3) Uani 0.412(13) 1 d . . P A 2
H29C H 0.347281 0.229685 1.055155 0.067 Uiso 0.412(13) 1 calc R U P A 2
H29D H 0.371717 0.162483 1.105084 0.067 Uiso 0.412(13) 1 calc R U P A 2
C30A C 0.4811(10) 0.2044(9) 1.0564(9) 0.051(3) Uani 0.412(13) 1 d . . P A 2
H30C H 0.517886 0.174384 1.095965 0.062 Uiso 0.412(13) 1 calc R U P A 2
H30D H 0.492537 0.249518 1.076944 0.062 Uiso 0.412(13) 1 calc R U P A 2
C31A C 0.5080(6) 0.1966(4) 0.9634(8) 0.048(2) Uani 0.412(13) 1 d . . P A 2
H31C H 0.523295 0.23921 0.938163 0.058 Uiso 0.412(13) 1 calc R U P A 2
H31D H 0.56266 0.167397 0.96111 0.058 Uiso 0.412(13) 1 calc R U P A 2
C32A C 0.4261(11) 0.1686(10) 0.9170(10) 0.093(6) Uani 0.412(13) 1 d . . P A 2
H32C H 0.399396 0.200205 0.873339 0.111 Uiso 0.412(13) 1 calc R U P A 2
H32D H 0.444586 0.129286 0.885461 0.111 Uiso 0.412(13) 1 calc R U P A 2
C1S C 0.30488(17) 0.38862(15) 1.0312(2) 0.0984(13) Uani 1 1 d G . . . .
H1S H 0.250037 0.365469 1.011051 0.118 Uiso 1 1 calc R U . . .
C2S C 0.30237(17) 0.43153(16) 1.1008(2) 0.1056(15) Uani 1 1 d G . . . .
H2S H 0.245812 0.437707 1.128167 0.127 Uiso 1 1 calc R U . . .
C3S C 0.3826(2) 0.46540(15) 1.1302(2) 0.1115(16) Uani 1 1 d G . . . .
H3S H 0.380907 0.49473 1.177771 0.134 Uiso 1 1 calc R U . . .
C4S C 0.46538(17) 0.45636(15) 1.0901(2) 0.1034(14) Uani 1 1 d G . . . .
H4S H 0.520228 0.479515 1.11026 0.124 Uiso 1 1 calc R U . . .
C5S C 0.46789(16) 0.41345(16) 1.0206(2) 0.0995(14) Uani 1 1 d G . . . .
H5S H 0.524456 0.407277 0.993145 0.119 Uiso 1 1 calc R U . . .
C6S C 0.3876(2) 0.37958(15) 0.99109(18) 0.0973(13) Uani 1 1 d G . . . .
H6S H 0.389361 0.350254 0.943539 0.117 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
K O1 2.5859(13) . ?
K O3 2.7028(16) . ?
K O2 2.7289(18) . ?
K C4 3.137(2) 3_557 ?
K C5 3.173(2) 3_557 ?
K C3 3.199(2) 3_557 ?
K C6 3.3349(18) 3_557 ?
K C2 3.3480(18) 3_557 ?
K C1 3.4658(16) 3_557 ?
K Si2 3.7028(6) . ?
K Mg 3.7102(7) . ?
Si1 N1 1.7122(14) . ?
Si1 N2 1.7516(15) . ?
Si1 C13 1.8783(19) . ?
Si1 C14 1.884(2) . ?
Si2 O1 1.5983(13) . ?
Si2 N2 1.7593(15) . ?
Si2 C27 1.866(2) . ?
Si2 C28 1.868(2) . ?
Si2 Mg 3.1321(7) . ?
Mg O1 1.9203(13) . ?
Mg N1 2.0493(15) . ?
Mg Mg 2.9393(11) 3_557 ?
O2 C32A 1.348(16) . ?
O2 C29 1.391(5) . ?
O2 C32 1.438(10) . ?
O2 C29A 1.499(9) . ?
O3 C33 1.429(3) . ?
O3 C36 1.438(3) . ?
N1 C1 1.408(2) . ?
N2 C15 1.436(2) . ?
C1 C6 1.423(2) . ?
C1 C2 1.430(2) . ?
C2 C3 1.397(3) . ?
C2 C7 1.514(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.95 . ?
C4 C5 1.377(3) . ?
C4 H4 0.95 . ?
C5 C6 1.404(3) . ?
C5 H5 0.95 . ?
C6 C10 1.516(3) . ?
C7 C9 1.530(3) . ?
C7 C8 1.533(3) . ?
C7 H7 1 . ?
C8 H8C 0.98 . ?
C8 H8B 0.98 . ?
C8 H8A 0.98 . ?
C9 H9C 0.98 . ?
C9 H9B 0.98 . ?
C9 H9A 0.98 . ?
C10 C11 1.533(3) . ?
C10 C12 1.537(3) . ?
C10 H10 1 . ?
C11 H11C 0.98 . ?
C11 H11B 0.98 . ?
C11 H11A 0.98 . ?
C12 H12C 0.98 . ?
C12 H12B 0.98 . ?
C12 H12A 0.98 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 C16 1.411(2) . ?
C15 C20 1.413(3) . ?
C16 C17 1.391(3) . ?
C16 C21 1.517(3) . ?
C17 C18 1.380(3) . ?
C17 H17 0.95 . ?
C18 C19 1.384(3) . ?
C18 H18 0.95 . ?
C19 C20 1.391(3) . ?
C19 H19 0.95 . ?
C20 C24 1.524(3) . ?
C21 C23 1.529(3) . ?
C21 C22 1.532(3) . ?
C21 H21 1 . ?
C22 H22C 0.98 . ?
C22 H22B 0.98 . ?
C22 H22A 0.98 . ?
C23 H23C 0.98 . ?
C23 H23B 0.98 . ?
C23 H23A 0.98 . ?
C24 C26 1.525(3) . ?
C24 C25 1.532(3) . ?
C24 H24 1 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C25 H25A 0.98 . ?
C26 H26C 0.98 . ?
C26 H26B 0.98 . ?
C26 H26A 0.98 . ?
C27 H27C 0.98 . ?
C27 H27B 0.98 . ?
C27 H27A 0.98 . ?
C28 H28C 0.98 . ?
C28 H28B 0.98 . ?
C28 H28A 0.98 . ?
C33 C34 1.522(4) . ?
C33 H33B 0.99 . ?
C33 H33A 0.99 . ?
C34 C35 1.498(4) . ?
C34 H34B 0.99 . ?
C34 H34A 0.99 . ?
C35 C36 1.513(4) . ?
C35 H35B 0.99 . ?
C35 H35A 0.99 . ?
C36 H36B 0.99 . ?
C36 H36A 0.99 . ?
C29 C30 1.544(12) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.474(11) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.397(15) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C29A C30A 1.411(16) . ?
C29A H29C 0.99 . ?
C29A H29D 0.99 . ?
C30A C31A 1.519(11) . ?
C30A H30C 0.99 . ?
C30A H30D 0.99 . ?
C31A C32A 1.445(18) . ?
C31A H31C 0.99 . ?
C31A H31D 0.99 . ?
C32A H32C 0.99 . ?
C32A H32D 0.99 . ?
C1S C2S 1.39 . ?
C1S C6S 1.39 . ?
C1S H1S 0.95 . ?
C2S C3S 1.39 . ?
C2S H2S 0.95 . ?
C3S C4S 1.39 . ?
C3S H3S 0.95 . ?
C4S C5S 1.39 . ?
C4S H4S 0.95 . ?
C5S C6S 1.39 . ?
C5S H5S 0.95 . ?
C6S H6S 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K O3 103.09(5) . . ?
O1 K O2 116.33(5) . . ?
O3 K O2 89.20(6) . . ?
O1 K C4 160.48(5) . 3_557 ?
O3 K C4 81.12(6) . 3_557 ?
O2 K C4 82.50(6) . 3_557 ?
O1 K C5 148.02(5) . 3_557 ?
O3 K C5 105.75(6) . 3_557 ?
O2 K C5 77.83(6) . 3_557 ?
C4 K C5 25.20(6) 3_557 3_557 ?
O1 K C3 137.41(5) . 3_557 ?
O3 K C3 73.48(5) . 3_557 ?
O2 K C3 106.14(6) . 3_557 ?
C4 K C3 25.13(6) 3_557 3_557 ?
C5 K C3 43.78(6) 3_557 3_557 ?
O1 K C6 123.86(4) . 3_557 ?
O3 K C6 122.94(5) . 3_557 ?
O2 K C6 96.13(5) . 3_557 ?
C4 K C6 43.97(5) 3_557 3_557 ?
C5 K C6 24.75(5) 3_557 3_557 ?
C3 K C6 50.44(5) 3_557 3_557 ?
O1 K C2 116.80(4) . 3_557 ?
O3 K C2 89.89(5) . 3_557 ?
O2 K C2 125.57(5) . 3_557 ?
C4 K C2 43.74(5) 3_557 3_557 ?
C5 K C2 50.38(5) 3_557 3_557 ?
C3 K C2 24.51(5) 3_557 3_557 ?
C6 K C2 42.74(5) 3_557 3_557 ?
O1 K C1 111.49(4) . 3_557 ?
O3 K C1 113.82(5) . 3_557 ?
O2 K C1 119.54(5) . 3_557 ?
C4 K C1 50.69(5) 3_557 3_557 ?
C5 K C1 43.00(4) 3_557 3_557 ?
C3 K C1 42.95(4) 3_557 3_557 ?
C6 K C1 24.06(4) 3_557 3_557 ?
C2 K C1 24.16(4) 3_557 3_557 ?
O1 K Si2 21.29(3) . . ?
O3 K Si2 89.95(4) . . ?
O2 K Si2 99.98(4) . . ?
C4 K Si2 170.72(4) 3_557 . ?
C5 K Si2 164.05(4) 3_557 . ?
C3 K Si2 148.57(4) 3_557 . ?
C6 K Si2 143.52(4) 3_557 . ?
C2 K Si2 134.45(4) 3_557 . ?
C1 K Si2 132.71(3) 3_557 . ?
O1 K Mg 29.11(3) . . ?
O3 K Mg 124.54(4) . . ?
O2 K Mg 128.74(5) . . ?
C4 K Mg 134.45(4) 3_557 . ?
C5 K Mg 119.33(4) 3_557 . ?
C3 K Mg 119.08(4) 3_557 . ?
C6 K Mg 94.83(3) 3_557 . ?
C2 K Mg 94.85(3) 3_557 . ?
C1 K Mg 83.76(3) 3_557 . ?
Si2 K Mg 49.987(12) . . ?
N1 Si1 N2 109.10(7) . . ?
N1 Si1 C13 114.40(8) . . ?
N2 Si1 C13 108.16(8) . . ?
N1 Si1 C14 111.68(8) . . ?
N2 Si1 C14 110.40(8) . . ?
C13 Si1 C14 102.91(10) . . ?
O1 Si2 N2 110.91(7) . . ?
O1 Si2 C27 110.70(9) . . ?
N2 Si2 C27 108.49(9) . . ?
O1 Si2 C28 109.39(10) . . ?
N2 Si2 C28 109.47(9) . . ?
C27 Si2 C28 107.83(15) . . ?
O1 Si2 Mg 29.93(5) . . ?
N2 Si2 Mg 84.38(5) . . ?
C27 Si2 Mg 135.13(9) . . ?
C28 Si2 Mg 107.58(11) . . ?
O1 Si2 K 35.98(5) . . ?
N2 Si2 K 132.20(5) . . ?
C27 Si2 K 75.65(8) . . ?
C28 Si2 K 114.28(8) . . ?
Mg Si2 K 65.130(15) . . ?
O1 Mg N1 106.37(6) . . ?
O1 Mg Mg 121.91(5) . 3_557 ?
N1 Mg Mg 131.70(5) . 3_557 ?
O1 Mg Si2 24.53(4) . . ?
N1 Mg Si2 81.84(4) . . ?
Mg Mg Si2 146.43(3) 3_557 . ?
O1 Mg K 40.93(4) . . ?
N1 Mg K 145.02(4) . . ?
Mg Mg K 82.32(2) 3_557 . ?
Si2 Mg K 64.883(15) . . ?
Si2 O1 Mg 125.54(8) . . ?
Si2 O1 K 122.73(7) . . ?
Mg O1 K 109.97(6) . . ?
C29 O2 C32 109.3(5) . . ?
C32A O2 C29A 105.8(7) . . ?
C32A O2 K 118.6(6) . . ?
C29 O2 K 133.4(2) . . ?
C32 O2 K 116.6(5) . . ?
C29A O2 K 135.5(3) . . ?
C33 O3 C36 104.73(18) . . ?
C33 O3 K 118.50(13) . . ?
C36 O3 K 135.60(15) . . ?
C1 N1 Si1 117.36(11) . . ?
C1 N1 Mg 118.86(10) . . ?
Si1 N1 Mg 123.65(8) . . ?
C15 N2 Si1 119.16(12) . . ?
C15 N2 Si2 118.65(12) . . ?
Si1 N2 Si2 122.16(8) . . ?
N1 C1 C6 121.86(15) . . ?
N1 C1 C2 120.97(15) . . ?
C6 C1 C2 117.15(16) . . ?
N1 C1 K 122.56(10) . 3_557 ?
C6 C1 K 72.81(9) . 3_557 ?
C2 C1 K 73.30(9) . 3_557 ?
C3 C2 C1 120.31(18) . . ?
C3 C2 C7 118.43(17) . . ?
C1 C2 C7 121.19(16) . . ?
C3 C2 K 71.78(11) . 3_557 ?
C1 C2 K 82.54(10) . 3_557 ?
C7 C2 K 113.59(11) . 3_557 ?
C4 C3 C2 121.56(19) . . ?
C4 C3 K 74.90(12) . 3_557 ?
C2 C3 K 83.71(11) . 3_557 ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
K C3 H3 112.3 3_557 . ?
C5 C4 C3 119.04(18) . . ?
C5 C4 K 78.86(12) . 3_557 ?
C3 C4 K 79.97(12) . 3_557 ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
K C4 H4 111.2 3_557 . ?
C4 C5 C6 121.80(19) . . ?
C4 C5 K 75.93(12) . 3_557 ?
C6 C5 K 84.09(11) . 3_557 ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
K C5 H5 110.8 3_557 . ?
C5 C6 C1 120.02(18) . . ?
C5 C6 C10 118.98(17) . . ?
C1 C6 C10 120.93(16) . . ?
C5 C6 K 71.16(11) . 3_557 ?
C1 C6 K 83.13(10) . 3_557 ?
C10 C6 K 113.53(11) . 3_557 ?
C2 C7 C9 113.32(19) . . ?
C2 C7 C8 110.18(16) . . ?
C9 C7 C8 110.08(18) . . ?
C2 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
C6 C10 C11 113.41(18) . . ?
C6 C10 C12 109.98(16) . . ?
C11 C10 C12 109.77(17) . . ?
C6 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
C16 C15 C20 119.20(16) . . ?
C16 C15 N2 120.36(16) . . ?
C20 C15 N2 120.44(15) . . ?
C17 C16 C15 119.61(17) . . ?
C17 C16 C21 118.19(17) . . ?
C15 C16 C21 122.17(16) . . ?
C18 C17 C16 121.17(18) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 119.37(19) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 121.53(19) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C15 119.11(17) . . ?
C19 C20 C24 118.38(17) . . ?
C15 C20 C24 122.50(16) . . ?
C16 C21 C23 112.63(18) . . ?
C16 C21 C22 110.69(16) . . ?
C23 C21 C22 109.99(17) . . ?
C16 C21 H21 107.8 . . ?
C23 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C21 C22 H22C 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22C C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
H22C C22 H22A 109.5 . . ?
H22B C22 H22A 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23C C23 H23B 109.5 . . ?
C21 C23 H23A 109.5 . . ?
H23C C23 H23A 109.5 . . ?
H23B C23 H23A 109.5 . . ?
C20 C24 C26 111.47(19) . . ?
C20 C24 C25 111.99(18) . . ?
C26 C24 C25 109.72(19) . . ?
C20 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C24 C25 H25C 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C24 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
C24 C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
O3 C33 C34 106.4(2) . . ?
O3 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
O3 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
H33B C33 H33A 108.6 . . ?
C35 C34 C33 104.8(2) . . ?
C35 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
C35 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
H34B C34 H34A 108.9 . . ?
C34 C35 C36 104.3(2) . . ?
C34 C35 H35B 110.9 . . ?
C36 C35 H35B 110.9 . . ?
C34 C35 H35A 110.9 . . ?
C36 C35 H35A 110.9 . . ?
H35B C35 H35A 108.9 . . ?
O3 C36 C35 105.0(2) . . ?
O3 C36 H36B 110.7 . . ?
C35 C36 H36B 110.7 . . ?
O3 C36 H36A 110.7 . . ?
C35 C36 H36A 110.7 . . ?
H36B C36 H36A 108.8 . . ?
O2 C29 C30 106.3(5) . . ?
O2 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
O2 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C31 C30 C29 105.9(7) . . ?
C31 C30 H30A 110.5 . . ?
C29 C30 H30A 110.5 . . ?
C31 C30 H30B 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
C32 C31 C30 106.8(8) . . ?
C32 C31 H31A 110.4 . . ?
C30 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
C30 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C31 C32 O2 111.4(8) . . ?
C31 C32 H32A 109.3 . . ?
O2 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
O2 C32 H32B 109.3 . . ?
H32A C32 H32B 108 . . ?
C30A C29A O2 107.4(8) . . ?
C30A C29A H29C 110.2 . . ?
O2 C29A H29C 110.2 . . ?
C30A C29A H29D 110.2 . . ?
O2 C29A H29D 110.2 . . ?
H29C C29A H29D 108.5 . . ?
C29A C30A C31A 105.6(11) . . ?
C29A C30A H30C 110.6 . . ?
C31A C30A H30C 110.6 . . ?
C29A C30A H30D 110.6 . . ?
C31A C30A H30D 110.6 . . ?
H30C C30A H30D 108.7 . . ?
C32A C31A C30A 104.6(10) . . ?
C32A C31A H31C 110.8 . . ?
C30A C31A H31C 110.8 . . ?
C32A C31A H31D 110.8 . . ?
C30A C31A H31D 110.8 . . ?
H31C C31A H31D 108.9 . . ?
O2 C32A C31A 111.8(10) . . ?
O2 C32A H32C 109.3 . . ?
C31A C32A H32C 109.3 . . ?
O2 C32A H32D 109.3 . . ?
C31A C32A H32D 109.3 . . ?
H32C C32A H32D 107.9 . . ?
C2S C1S C6S 120 . . ?
C2S C1S H1S 120 . . ?
C6S C1S H1S 120 . . ?
C1S C2S C3S 120 . . ?
C1S C2S H2S 120 . . ?
C3S C2S H2S 120 . . ?
C4S C3S C2S 120 . . ?
C4S C3S H3S 120 . . ?
C2S C3S H3S 120 . . ?
C5S C4S C3S 120 . . ?
C5S C4S H4S 120 . . ?
C3S C4S H4S 120 . . ?
C4S C5S C6S 120 . . ?
C4S C5S H5S 120 . . ?
C6S C5S H5S 120 . . ?
C5S C6S C1S 120 . . ?
C5S C6S H6S 120 . . ?
C1S C6S H6S 120 . . ?



# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2357070'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;

_audit_creation_date             2024-06-14T15:07:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C66  H112  N4  O6  Mg2  Si4  K2'
_chemical_formula_sum            'C66 H112 K2 Mg2 N4 O6 Si4'
_chemical_formula_weight         1296.77

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9645(3)
_cell_length_b                   15.9181(4)
_cell_length_c                   23.3852(5)
_cell_angle_alpha                70.892(2)
_cell_angle_beta                 89.038(2)
_cell_angle_gamma                72.072(3)
_cell_volume                     3653.35(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    119.99(16)
_cell_measurement_reflns_used    11523
_cell_measurement_theta_min      4.329
_cell_measurement_theta_max      72.141
_cell_measurement_wavelength     1.5418

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.061
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1404
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -2 -3 0.0984
-6 1 7 0.0893
0 -4 -15 0.0969
-1 -10 0 0.0248
5 -2 4 0.0665
3 7 -7 0.0745
1 7 -7 0.0704
-3 -7 7 0.071
7 4 -1 0.0914
-3 2 14 0.1286
5 3 10 0.1173
4 -1 -12 0.0813
6 7 5 0.088
3 -8 -8 0.0544
0 -10 -9 0.059
-2 8 8 0.0956
-5 5 6 0.0619
0 9 0 0.0325
-2 8 0 0.0434
-7 -6 -1 0.0893


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
        Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      119.99(16)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0262309
_diffrn_orient_matrix_ub_12      -0.1022922
_diffrn_orient_matrix_ub_13      0.0031518
_diffrn_orient_matrix_ub_21      0.0019129
_diffrn_orient_matrix_ub_22      -0.0309178
_diffrn_orient_matrix_ub_23      0.0697631
_diffrn_orient_matrix_ub_31      -0.1459727
_diffrn_orient_matrix_ub_32      0.0163652
_diffrn_orient_matrix_ub_33      -0.0051661
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_number            48220
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         4.0188
_diffrn_reflns_theta_max         72.4755
_diffrn_reflns_theta_full        73.1113
_diffrn_measured_fraction_theta_full 0.9791
_diffrn_measured_fraction_theta_max 0.9921
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             14383
_reflns_number_gt                11814
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1099P)²+7.6776P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14383
_refine_ls_number_parameters     850
_refine_ls_number_restraints     35
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.2379
_refine_ls_wR_factor_gt          0.2282
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.65
_refine_diff_density_rms         0.096

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K -0.03951(10) 0.57805(6) 0.59788(4) 0.0374(2) Uani 1 1 d . . . . .
K2 K -0.47643(10) 0.42784(6) -0.10170(4) 0.0407(2) Uani 1 1 d . . . . .
Si2 Si 0.04731(12) 0.81807(8) 0.31987(5) 0.0371(3) Uani 1 1 d . . . . .
Si3 Si -0.17152(10) 0.09258(7) 0.07044(4) 0.0274(2) Uani 1 1 d . . . . .
Si4 Si -0.17049(11) 0.17838(7) 0.17462(5) 0.0306(2) Uani 1 1 d . . . . .
Mg1 Mg -0.08022(13) 0.73765(9) 0.42263(6) 0.0303(3) Uani 1 1 d . . . . .
Mg2 Mg -0.36727(12) 0.26091(9) 0.07402(5) 0.0273(3) Uani 1 1 d . . . . .
O1 O -0.0352(4) 0.8793(2) 0.36044(14) 0.0485(8) Uani 1 1 d . . . . .
O2 O -0.1085(3) 0.62654(19) 0.47871(13) 0.0360(6) Uani 1 1 d . . . . .
O3 O -0.2781(3) 0.8061(3) 0.38582(16) 0.0519(8) Uani 1 1 d . . . . .
O4 O -0.2025(3) 0.11889(18) 0.13363(12) 0.0294(5) Uani 1 1 d . . . . .
O5 O -0.4896(3) 0.37264(19) 0.01798(13) 0.0370(6) Uani 1 1 d . . . . .
O6 O -0.5108(3) 0.1970(2) 0.10929(14) 0.0395(7) Uani 1 1 d . . . . .
N1 N -0.0370(4) 0.8054(3) 0.47627(16) 0.0419(9) Uani 1 1 d . . . . .
N2 N 0.0340(3) 0.7106(2) 0.35629(14) 0.0294(6) Uani 1 1 d . . . . .
N3 N -0.2674(3) 0.1911(2) 0.01838(14) 0.0292(6) Uani 1 1 d . . . . .
N4 N -0.2788(3) 0.2862(2) 0.14113(14) 0.0277(6) Uani 1 1 d . . . . .
C1 C -0.0211(4) 0.7800(3) 0.53971(18) 0.0336(8) Uani 1 1 d . . . . .
C2 C -0.1277(5) 0.7941(3) 0.5750(2) 0.0387(9) Uani 1 1 d . . . . .
C3 C -0.1075(5) 0.7630(3) 0.6382(2) 0.0464(11) Uani 1 1 d . . . . .
H3 H -0.179634 0.773709 0.661012 0.056 Uiso 1 1 calc R U . . .
C4 C 0.0124(6) 0.7176(4) 0.6684(2) 0.0513(12) Uani 1 1 d . . . . .
H4 H 0.023339 0.696727 0.711506 0.062 Uiso 1 1 calc R U . . .
C5 C 0.1183(5) 0.7023(4) 0.6352(2) 0.0488(11) Uani 1 1 d . . . . .
H5 H 0.201956 0.670712 0.656038 0.059 Uiso 1 1 calc R U . . .
C6 C 0.1041(4) 0.7322(3) 0.5721(2) 0.0390(9) Uani 1 1 d . . . . .
C9 C -0.3390(7) 0.7683(6) 0.5654(4) 0.0784(19) Uani 1 1 d . . . . .
H9A H -0.431203 0.80169 0.55428 0.118 Uiso 1 1 calc R U . A 1
H9B H -0.323574 0.736176 0.609528 0.118 Uiso 1 1 calc R U . A 1
H9C H -0.309858 0.722143 0.544744 0.118 Uiso 1 1 calc R U . A 1
C10 C 0.2233(5) 0.7088(4) 0.5394(3) 0.0518(12) Uani 1 1 d . . . . .
H10 H 0.200621 0.74629 0.495182 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3338(6) 0.7325(5) 0.5618(4) 0.079(2) Uani 1 1 d . . . . .
H11A H 0.40434 0.723489 0.535833 0.119 Uiso 1 1 calc R U . . .
H11B H 0.36429 0.691226 0.603755 0.119 Uiso 1 1 calc R U . . .
H11C H 0.303868 0.797989 0.560185 0.119 Uiso 1 1 calc R U . . .
C12 C 0.2671(6) 0.6050(4) 0.5462(3) 0.0625(15) Uani 1 1 d . . . . .
H12A H 0.338006 0.592125 0.520956 0.094 Uiso 1 1 calc R U . . .
H12B H 0.195073 0.589223 0.533165 0.094 Uiso 1 1 calc R U . . .
H12C H 0.296443 0.566963 0.588852 0.094 Uiso 1 1 calc R U . . .
C16 C -0.0280(7) 0.8739(3) 0.2399(2) 0.0562(15) Uani 1 1 d . . . . .
H16A H 0.01229 0.833721 0.216268 0.084 Uiso 1 1 calc R U . . .
H16B H -0.015423 0.935248 0.222029 0.084 Uiso 1 1 calc R U . . .
H16C H -0.120299 0.882134 0.239513 0.084 Uiso 1 1 calc R U . . .
C17 C 0.0748(4) 0.6363(3) 0.33306(16) 0.0294(8) Uani 1 1 d . . . . .
C18 C 0.2023(4) 0.5725(3) 0.34585(18) 0.0339(8) Uani 1 1 d . . . . .
C19 C 0.2394(4) 0.5025(3) 0.3191(2) 0.0384(9) Uani 1 1 d . . . . .
H19 H 0.325341 0.460914 0.32747 0.046 Uiso 1 1 calc R U . . .
C20 C 0.1542(5) 0.4922(3) 0.2807(2) 0.0430(10) Uani 1 1 d . . . . .
H20 H 0.182005 0.44535 0.26224 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0291(5) 0.5509(3) 0.26977(18) 0.0398(10) Uani 1 1 d . . . . .
H21 H -0.029683 0.543373 0.243953 0.048 Uiso 1 1 calc R U . . .
C22 C -0.0145(4) 0.6217(3) 0.29561(17) 0.0337(8) Uani 1 1 d . . . . .
C23 C 0.2998(4) 0.5736(3) 0.3903(2) 0.0370(9) Uani 1 1 d . . . . .
H23 H 0.259169 0.626651 0.40559 0.044 Uiso 1 1 calc R U . . .
C24 C 0.4215(5) 0.5878(4) 0.3610(3) 0.0514(12) Uani 1 1 d . . . . .
H24A H 0.478887 0.592654 0.39063 0.077 Uiso 1 1 calc R U . . .
H24B H 0.397543 0.645576 0.32562 0.077 Uiso 1 1 calc R U . . .
H24C H 0.465771 0.534301 0.348158 0.077 Uiso 1 1 calc R U . . .
C25 C 0.3374(4) 0.4821(3) 0.4446(2) 0.0405(9) Uani 1 1 d . . . . .
H25A H 0.396925 0.485103 0.474146 0.061 Uiso 1 1 calc R U . . .
H25B H 0.379356 0.429322 0.430688 0.061 Uiso 1 1 calc R U . . .
H25C H 0.260047 0.473312 0.463857 0.061 Uiso 1 1 calc R U . . .
C26 C -0.1562(5) 0.6767(3) 0.2864(2) 0.0412(10) Uani 1 1 d . . . . .
H26 H -0.167851 0.730753 0.301091 0.049 Uiso 1 1 calc R U . . .
C27 C -0.2115(6) 0.7164(4) 0.2200(2) 0.0605(14) Uani 1 1 d . . . . .
H27A H -0.301705 0.755164 0.216731 0.091 Uiso 1 1 calc R U . . .
H27B H -0.206277 0.664699 0.205118 0.091 Uiso 1 1 calc R U . . .
H27C H -0.162058 0.754883 0.19559 0.091 Uiso 1 1 calc R U . . .
C28 C -0.2289(5) 0.6146(4) 0.3256(3) 0.0529(12) Uani 1 1 d . . . . .
H28A H -0.321335 0.649224 0.319228 0.079 Uiso 1 1 calc R U . . .
H28B H -0.198934 0.59629 0.368546 0.079 Uiso 1 1 calc R U . . .
H28C H -0.213229 0.558221 0.314423 0.079 Uiso 1 1 calc R U . . .
C29 C -0.0337(4) 0.5404(3) 0.48846(18) 0.0314(8) Uani 1 1 d . . . . .
C34 C -0.2721(4) 0.2229(3) -0.04519(17) 0.0297(8) Uani 1 1 d . . . . .
C35 C -0.1941(4) 0.2773(3) -0.07603(19) 0.0358(9) Uani 1 1 d . . . . .
C36 C -0.2071(5) 0.3148(4) -0.1396(2) 0.0479(11) Uani 1 1 d . . . . .
H36 H -0.154528 0.35116 -0.159438 0.057 Uiso 1 1 calc R U . . .
C37 C -0.2948(6) 0.3003(4) -0.1742(2) 0.0519(12) Uani 1 1 d . . . . .
H37 H -0.30407 0.327435 -0.217302 0.062 Uiso 1 1 calc R U . . .
C38 C -0.3677(5) 0.2461(3) -0.1450(2) 0.0448(10) Uani 1 1 d . . . . .
H38 H -0.426526 0.23487 -0.168724 0.054 Uiso 1 1 calc R U . . .
C39 C -0.3593(4) 0.2066(3) -0.08192(18) 0.0342(8) Uani 1 1 d . . . . .
C40 C -0.0977(4) 0.2978(3) -0.0417(2) 0.0405(9) Uani 1 1 d . . . . .
H40 H -0.089304 0.257357 0.001946 0.049 Uiso 1 1 calc R U . . .
C41 C -0.1449(5) 0.4004(4) -0.0448(2) 0.0482(11) Uani 1 1 d . . . . .
H41A H -0.155785 0.441474 -0.087294 0.072 Uiso 1 1 calc R U . . .
H41B H -0.081592 0.412004 -0.02185 0.072 Uiso 1 1 calc R U . . .
H41C H -0.227532 0.413348 -0.02722 0.072 Uiso 1 1 calc R U . . .
C42 C 0.0354(5) 0.2758(4) -0.0648(3) 0.0600(14) Uani 1 1 d . . . . .
H42A H 0.062923 0.211641 -0.065812 0.09 Uiso 1 1 calc R U . . .
H42B H 0.097028 0.281628 -0.037624 0.09 Uiso 1 1 calc R U . . .
H42C H 0.031865 0.320035 -0.105855 0.09 Uiso 1 1 calc R U . . .
C43 C -0.4423(4) 0.1462(3) -0.05408(19) 0.0376(9) Uani 1 1 d . . . . .
H43 H -0.430981 0.129417 -0.008952 0.045 Uiso 1 1 calc R U . . .
C44 C -0.3975(6) 0.0541(4) -0.0688(3) 0.0538(12) Uani 1 1 d . . . . .
H44A H -0.409318 0.0686 -0.112795 0.081 Uiso 1 1 calc R U . . .
H44B H -0.448565 0.013935 -0.048401 0.081 Uiso 1 1 calc R U . . .
H44C H -0.306313 0.021296 -0.054429 0.081 Uiso 1 1 calc R U . . .
C45 C -0.5845(5) 0.1957(5) -0.0747(3) 0.0618(15) Uani 1 1 d . . . . .
H45A H -0.610341 0.257595 -0.070052 0.093 Uiso 1 1 calc R U . . .
H45B H -0.634793 0.158298 -0.04977 0.093 Uiso 1 1 calc R U . . .
H45C H -0.600295 0.203014 -0.117419 0.093 Uiso 1 1 calc R U . . .
C46 C 0.0052(4) 0.0605(3) 0.0617(2) 0.0408(9) Uani 1 1 d . . . . .
H46A H 0.037542 0.109233 0.066053 0.061 Uiso 1 1 calc R U . . .
H46B H 0.020208 0.055205 0.021406 0.061 Uiso 1 1 calc R U . . .
H46C H 0.050228 0.000328 0.093037 0.061 Uiso 1 1 calc R U . . .
C47 C -0.2144(5) -0.0163(3) 0.0819(2) 0.0385(9) Uani 1 1 d . . . . .
H47A H -0.16065 -0.067188 0.116853 0.058 Uiso 1 1 calc R U . . .
H47B H -0.199806 -0.03413 0.045425 0.058 Uiso 1 1 calc R U . . .
H47C H -0.305288 -0.00466 0.089469 0.058 Uiso 1 1 calc R U . . .
C48 C 0.0036(4) 0.1690(3) 0.1729(3) 0.0491(12) Uani 1 1 d . . . . .
H48A H 0.056162 0.102874 0.184182 0.074 Uiso 1 1 calc R U . . .
H48B H 0.026486 0.195904 0.201662 0.074 Uiso 1 1 calc R U . . .
H48C H 0.019345 0.203427 0.131788 0.074 Uiso 1 1 calc R U . . .
C49 C -0.1933(6) 0.1210(3) 0.2555(2) 0.0501(12) Uani 1 1 d . . . . .
H49A H -0.277431 0.111111 0.257932 0.075 Uiso 1 1 calc R U . . .
H49B H -0.189324 0.161328 0.278907 0.075 Uiso 1 1 calc R U . . .
H49C H -0.125248 0.060417 0.27232 0.075 Uiso 1 1 calc R U . . .
C50 C -0.3055(4) 0.3566(3) 0.16766(16) 0.0281(7) Uani 1 1 d . . . . .
C51 C -0.4079(4) 0.3668(3) 0.20658(17) 0.0322(8) Uani 1 1 d . . . . .
C52 C -0.4286(4) 0.4344(3) 0.23499(18) 0.0371(9) Uani 1 1 d . . . . .
H52 H -0.495698 0.439983 0.261117 0.045 Uiso 1 1 calc R U . . .
C53 C -0.3550(5) 0.4931(3) 0.2263(2) 0.0406(10) Uani 1 1 d . . . . .
H53 H -0.368993 0.537116 0.247024 0.049 Uiso 1 1 calc R U . . .
C54 C -0.2604(4) 0.4864(3) 0.1867(2) 0.0375(9) Uani 1 1 d . . . . .
H54 H -0.211027 0.527938 0.179543 0.045 Uiso 1 1 calc R U . . .
C55 C -0.2351(4) 0.4206(3) 0.15699(18) 0.0327(8) Uani 1 1 d . . . . .
C56 C -0.4982(4) 0.3105(3) 0.2151(2) 0.0394(9) Uani 1 1 d . . . . .
H56 H -0.459236 0.257384 0.199676 0.047 Uiso 1 1 calc R U . . .
C57 C -0.6256(5) 0.3726(4) 0.1761(2) 0.0494(11) Uani 1 1 d . . . . .
H57A H -0.662755 0.42765 0.188468 0.074 Uiso 1 1 calc R U . . .
H57B H -0.685781 0.336663 0.181767 0.074 Uiso 1 1 calc R U . . .
H57C H -0.609385 0.393015 0.133176 0.074 Uiso 1 1 calc R U . . .
C58 C -0.5236(6) 0.2689(4) 0.2814(2) 0.0529(12) Uani 1 1 d . . . . .
H58A H -0.44135 0.234146 0.306471 0.079 Uiso 1 1 calc R U . . .
H58B H -0.573477 0.226378 0.284288 0.079 Uiso 1 1 calc R U . . .
H58C H -0.572095 0.319702 0.295961 0.079 Uiso 1 1 calc R U . . .
C59 C -0.1345(4) 0.4241(3) 0.11135(19) 0.0340(8) Uani 1 1 d . . . . .
H59 H -0.125443 0.372553 0.094496 0.041 Uiso 1 1 calc R U . . .
C60 C -0.1798(4) 0.5175(3) 0.0591(2) 0.0395(9) Uani 1 1 d . . . . .
H60A H -0.259075 0.522412 0.03762 0.059 Uiso 1 1 calc R U . . .
H60B H -0.11301 0.520874 0.030821 0.059 Uiso 1 1 calc R U . . .
H60C H -0.196422 0.5692 0.075167 0.059 Uiso 1 1 calc R U . . .
C61 C -0.0023(4) 0.4107(4) 0.1402(2) 0.0451(10) Uani 1 1 d . . . . .
H61A H -0.008214 0.462618 0.154985 0.068 Uiso 1 1 calc R U . . .
H61B H 0.060212 0.409619 0.109759 0.068 Uiso 1 1 calc R U . . .
H61C H 0.025756 0.351239 0.174261 0.068 Uiso 1 1 calc R U . . .
C62 C -0.4956(4) 0.4593(3) 0.01038(18) 0.0330(8) Uani 1 1 d . . . . .
C63 C -0.4890(6) 0.1087(4) 0.1575(3) 0.0611(15) Uani 1 1 d . . . . .
H63A H -0.408171 0.094815 0.182153 0.073 Uiso 1 1 calc R U . . .
H63B H -0.475769 0.059114 0.139102 0.073 Uiso 1 1 calc R U . . .
C64 C -0.5932(9) 0.1024(7) 0.1993(4) 0.103(3) Uani 1 1 d . . . . .
H64A H -0.605674 0.149572 0.219203 0.154 Uiso 1 1 calc R U . . .
H64B H -0.568656 0.039698 0.230246 0.154 Uiso 1 1 calc R U . . .
H64C H -0.673592 0.113896 0.175967 0.154 Uiso 1 1 calc R U . . .
C65 C -0.6191(6) 0.2181(6) 0.0680(3) 0.075(2) Uani 1 1 d . . . . .
H65A H -0.596562 0.245476 0.026372 0.09 Uiso 1 1 calc R U . . .
H65B H -0.632047 0.158113 0.07074 0.09 Uiso 1 1 calc R U . . .
C66 C -0.7342(8) 0.2772(7) 0.0749(4) 0.098(3) Uani 1 1 d . . . . .
H66A H -0.758624 0.252004 0.115948 0.146 Uiso 1 1 calc R U . . .
H66B H -0.800421 0.28296 0.044942 0.146 Uiso 1 1 calc R U . . .
H66C H -0.726163 0.339181 0.068677 0.146 Uiso 1 1 calc R U . . .
Si1 Si -0.0530(5) 0.90871(18) 0.42433(11) 0.0385(8) Uani 0.601(8) 1 d . . P B 1
C13 C 0.0838(12) 0.9532(8) 0.4303(4) 0.062(3) Uani 0.601(8) 1 d . . P B 1
H13A H 0.073141 1.011418 0.396239 0.093 Uiso 0.601(8) 1 calc R U P B 1
H13B H 0.1651 0.906027 0.428997 0.093 Uiso 0.601(8) 1 calc R U P B 1
H13C H 0.084869 0.965312 0.46869 0.093 Uiso 0.601(8) 1 calc R U P B 1
C14 C -0.2054(11) 1.0084(6) 0.4154(4) 0.055(3) Uani 0.601(8) 1 d . . P B 1
H14A H -0.198673 1.065121 0.384221 0.083 Uiso 0.601(8) 1 calc R U P B 1
H14B H -0.218891 1.019691 0.454185 0.083 Uiso 0.601(8) 1 calc R U P B 1
H14C H -0.278197 0.992612 0.40327 0.083 Uiso 0.601(8) 1 calc R U P B 1
C15 C 0.2147(15) 0.8260(9) 0.3068(10) 0.082(5) Uani 0.601(8) 1 d . . P B 1
H15A H 0.247599 0.801097 0.274343 0.123 Uiso 0.601(8) 1 calc R U P B 1
H15B H 0.271784 0.789173 0.344272 0.123 Uiso 0.601(8) 1 calc R U P B 1
H15C H 0.211571 0.89167 0.294867 0.123 Uiso 0.601(8) 1 calc R U P B 1
C30 C -0.3373(9) 0.8805(7) 0.3328(5) 0.056(2) Uani 0.601(8) 1 d . U P B 1
H30A H -0.267523 0.903029 0.312867 0.067 Uiso 0.601(8) 1 calc R U P B 1
H30B H -0.392252 0.931246 0.346471 0.067 Uiso 0.601(8) 1 calc R U P B 1
C31 C -0.419(2) 0.8765(16) 0.2826(8) 0.147(8) Uani 0.601(8) 1 d . U P B 1
H31A H -0.363603 0.859196 0.252162 0.221 Uiso 0.601(8) 1 calc R U P B 1
H31B H -0.48345 0.938091 0.263384 0.221 Uiso 0.601(8) 1 calc R U P B 1
H31C H -0.462088 0.829525 0.299833 0.221 Uiso 0.601(8) 1 calc R U P B 1
C32 C -0.3796(6) 0.7711(5) 0.4117(4) 0.0741(18) Uani 0.601(8) 1 d . U P B 1
H32A H -0.345981 0.720866 0.451378 0.089 Uiso 0.601(8) 1 calc R U P B 1
H32B H -0.409138 0.743333 0.384625 0.089 Uiso 0.601(8) 1 calc R U P B 1
C33 C -0.4934(10) 0.8479(10) 0.4209(6) 0.077(3) Uani 0.601(8) 1 d . U P B 1
H33A H -0.466021 0.872285 0.450114 0.116 Uiso 0.601(8) 1 calc R U P B 1
H33B H -0.56245 0.822046 0.436376 0.116 Uiso 0.601(8) 1 calc R U P B 1
H33C H -0.524876 0.898938 0.381946 0.116 Uiso 0.601(8) 1 calc R U P B 1
Si1A Si 0.0150(7) 0.8955(3) 0.42213(17) 0.0353(11) Uani 0.399(8) 1 d . . P B 2
C13A C 0.1863(18) 0.9007(13) 0.4231(7) 0.066(5) Uani 0.399(8) 1 d . . P B 2
H13D H 0.207787 0.910432 0.460395 0.1 Uiso 0.399(8) 1 calc R U P B 2
H13E H 0.192806 0.952696 0.387717 0.1 Uiso 0.399(8) 1 calc R U P B 2
H13F H 0.246353 0.841535 0.421542 0.1 Uiso 0.399(8) 1 calc R U P B 2
C14A C -0.093(2) 1.0136(9) 0.4192(6) 0.068(5) Uani 0.399(8) 1 d . . P B 2
H14D H -0.064597 1.062458 0.390288 0.102 Uiso 0.399(8) 1 calc R U P B 2
H14E H -0.090622 1.019147 0.459645 0.102 Uiso 0.399(8) 1 calc R U P B 2
H14F H -0.181746 1.021257 0.406105 0.102 Uiso 0.399(8) 1 calc R U P B 2
C15A C 0.206(2) 0.8325(16) 0.3303(8) 0.050(5) Uani 0.399(8) 1 d . . P B 2
H15D H 0.263235 0.809451 0.302344 0.075 Uiso 0.399(8) 1 calc R U P B 2
H15E H 0.243244 0.796584 0.372278 0.075 Uiso 0.399(8) 1 calc R U P B 2
H15F H 0.194647 0.899031 0.321852 0.075 Uiso 0.399(8) 1 calc R U P B 2
C30A C -0.3150(14) 0.9123(10) 0.3452(7) 0.049(3) Uiso 0.399(8) 1 d . U P B 2
H30C H -0.236043 0.930723 0.340187 0.058 Uiso 0.399(8) 1 calc R U P B 2
H30D H -0.350452 0.920176 0.304468 0.058 Uiso 0.399(8) 1 calc R U P B 2
C31A C -0.4120(16) 0.9770(12) 0.3711(8) 0.068(4) Uiso 0.399(8) 1 d . U P B 2
H31D H -0.496171 0.968573 0.368034 0.102 Uiso 0.399(8) 1 calc R U P B 2
H31E H -0.418404 1.042179 0.348245 0.102 Uiso 0.399(8) 1 calc R U P B 2
H31F H -0.38442 0.962341 0.41389 0.102 Uiso 0.399(8) 1 calc R U P B 2
C32A C -0.3796(6) 0.7711(5) 0.4117(4) 0.0741(18) Uani 0.399(8) 1 d . U P B 2
H32C H -0.426309 0.804839 0.438408 0.089 Uiso 0.399(8) 1 calc R U P B 2
H32D H -0.347414 0.702884 0.43461 0.089 Uiso 0.399(8) 1 calc R U P B 2
C33A C -0.464(3) 0.7938(19) 0.3526(12) 0.108(8) Uiso 0.399(8) 1 d . U P B 2
H33D H -0.497311 0.861975 0.332269 0.162 Uiso 0.399(8) 1 calc R U P B 2
H33E H -0.535867 0.768988 0.362638 0.162 Uiso 0.399(8) 1 calc R U P B 2
H33F H -0.411604 0.764863 0.325419 0.162 Uiso 0.399(8) 1 calc R U P B 2
C7 C -0.2638(5) 0.8392(4) 0.5462(3) 0.0537(12) Uani 0.64(5) 1 d D . P C 1
H7 H -0.264457 0.862947 0.500956 0.064 Uiso 0.64(5) 1 calc R U P C 1
C8 C -0.3430(13) 0.9198(11) 0.5686(8) 0.056(4) Uani 0.64(5) 1 d D . P C 1
H8C H -0.302687 0.969353 0.558343 0.084 Uiso 0.64(5) 1 calc R U P C 1
H8B H -0.345121 0.895342 0.612784 0.084 Uiso 0.64(5) 1 calc R U P C 1
H8A H -0.430993 0.94571 0.548877 0.084 Uiso 0.64(5) 1 calc R U P C 1
C7A C -0.2638(5) 0.8392(4) 0.5462(3) 0.0537(12) Uani 0.36(5) 1 d D U P C 2
H7A H -0.252877 0.845531 0.502626 0.064 Uiso 0.36(5) 1 calc R U P C 2
C8A C -0.307(4) 0.9440(18) 0.544(3) 0.088(11) Uani 0.36(5) 1 d D U P C 2
H8A3 H -0.254661 0.977216 0.516954 0.132 Uiso 0.36(5) 1 calc R U P C 2
H8A2 H -0.295126 0.945899 0.584853 0.132 Uiso 0.36(5) 1 calc R U P C 2
H8A1 H -0.397886 0.974435 0.528402 0.132 Uiso 0.36(5) 1 calc R U P C 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
K1 O2 2.690(3) . ?
K1 C29 2.808(4) . ?
K1 C21 3.085(4) 2_566 ?
K1 C20 3.093(4) 2_566 ?
K1 C1 3.123(4) . ?
K1 C29 3.128(4) 2_566 ?
K1 C2 3.132(4) . ?
K1 C19 3.190(4) 2_566 ?
K1 C6 3.201(5) . ?
K1 C22 3.220(4) 2_566 ?
K1 C3 3.248(5) . ?
K1 C5 3.309(5) . ?
K2 O5 2.661(3) . ?
K2 C62 2.818(4) . ?
K2 C52 3.136(4) 2_465 ?
K2 C53 3.137(4) 2_465 ?
K2 C62 3.168(4) 2_465 ?
K2 C54 3.184(4) 2_465 ?
K2 C34 3.191(4) . ?
K2 C35 3.200(4) . ?
K2 C36 3.229(5) . ?
K2 C39 3.230(4) . ?
K2 C38 3.252(5) . ?
K2 C51 3.258(4) 2_465 ?
Si2 O1 1.644(3) . ?
Si2 N2 1.693(3) . ?
Si2 C15A 1.85(2) . ?
Si2 C16 1.865(5) . ?
Si2 C15 1.892(15) . ?
Si2 Mg1 2.8888(17) . ?
Si3 O4 1.666(3) . ?
Si3 N3 1.680(3) . ?
Si3 C47 1.868(4) . ?
Si3 C46 1.871(4) . ?
Si3 Mg2 2.8972(15) . ?
Si4 O4 1.658(3) . ?
Si4 N4 1.693(3) . ?
Si4 C49 1.863(5) . ?
Si4 C48 1.869(5) . ?
Si4 Mg2 2.8842(16) . ?
Mg1 O2 1.936(3) . ?
Mg1 N1 2.044(4) . ?
Mg1 N2 2.049(3) . ?
Mg1 O3 2.152(4) . ?
Mg1 O1 2.441(3) . ?
Mg1 Si1 2.842(3) . ?
Mg1 Si1A 3.000(4) . ?
Mg2 O5 1.935(3) . ?
Mg2 N4 2.066(3) . ?
Mg2 N3 2.069(3) . ?
Mg2 O6 2.142(3) . ?
Mg2 O4 2.413(3) . ?
O1 Si1A 1.676(5) . ?
O1 Si1 1.698(4) . ?
O2 C29 1.309(5) . ?
O3 C30 1.397(9) . ?
O3 C32A 1.433(8) . ?
O3 C32 1.433(8) . ?
O3 C30A 1.570(15) . ?
O5 C62 1.312(5) . ?
O6 C65 1.426(7) . ?
O6 C63 1.438(6) . ?
N1 C1 1.403(5) . ?
N1 Si1 1.653(4) . ?
N1 Si1A 1.810(6) . ?
N2 C17 1.408(5) . ?
N3 C34 1.401(5) . ?
N4 C50 1.405(5) . ?
C1 C2 1.423(6) . ?
C1 C6 1.432(6) . ?
C2 C3 1.393(6) . ?
C2 C7A 1.501(7) . ?
C2 C7 1.501(7) . ?
C3 C4 1.364(8) . ?
C3 H3 0.95 . ?
C4 C5 1.388(8) . ?
C4 H4 0.95 . ?
C5 C6 1.390(7) . ?
C5 H5 0.95 . ?
C6 C10 1.511(7) . ?
C9 C7A 1.544(9) . ?
C9 C7 1.544(9) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.522(8) . ?
C10 C12 1.526(8) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.420(6) . ?
C17 C22 1.443(6) . ?
C18 C19 1.404(6) . ?
C18 C23 1.512(6) . ?
C19 C20 1.386(7) . ?
C19 H19 0.95 . ?
C20 C21 1.374(7) . ?
C20 H20 0.95 . ?
C21 C22 1.402(6) . ?
C21 H21 0.95 . ?
C22 C26 1.510(6) . ?
C23 C25 1.530(6) . ?
C23 C24 1.535(6) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C28 1.525(7) . ?
C26 C27 1.526(6) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C29 1.211(8) 2_566 ?
C34 C35 1.425(6) . ?
C34 C39 1.430(6) . ?
C35 C36 1.400(6) . ?
C35 C40 1.510(6) . ?
C36 C37 1.386(8) . ?
C36 H36 0.95 . ?
C37 C38 1.369(8) . ?
C37 H37 0.95 . ?
C38 C39 1.394(6) . ?
C38 H38 0.95 . ?
C39 C43 1.512(6) . ?
C40 C42 1.526(7) . ?
C40 C41 1.531(6) . ?
C40 H40 1 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 C45 1.519(7) . ?
C43 C44 1.546(7) . ?
C43 H43 1 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 C55 1.417(6) . ?
C50 C51 1.437(5) . ?
C51 C52 1.401(6) . ?
C51 C56 1.499(6) . ?
C52 C53 1.379(7) . ?
C52 H52 0.95 . ?
C53 C54 1.381(6) . ?
C53 H53 0.95 . ?
C54 C55 1.397(6) . ?
C54 H54 0.95 . ?
C55 C59 1.522(6) . ?
C56 C58 1.533(6) . ?
C56 C57 1.537(7) . ?
C56 H56 1 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 C60 1.525(6) . ?
C59 C61 1.533(6) . ?
C59 H59 1 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 C62 1.199(9) 2_465 ?
C63 C64 1.497(9) . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 C66 1.366(11) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
Si1 C13 1.870(11) . ?
Si1 C14 1.875(10) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C30 C31 1.52(2) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.524(12) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
Si1A C14A 1.870(15) . ?
Si1A C13A 1.907(16) . ?
C13A H13D 0.98 . ?
C13A H13E 0.98 . ?
C13A H13F 0.98 . ?
C14A H14D 0.98 . ?
C14A H14E 0.98 . ?
C14A H14F 0.98 . ?
C15A H15D 0.98 . ?
C15A H15E 0.98 . ?
C15A H15F 0.98 . ?
C30A C31A 1.51(2) . ?
C30A H30C 0.99 . ?
C30A H30D 0.99 . ?
C31A H31D 0.98 . ?
C31A H31E 0.98 . ?
C31A H31F 0.98 . ?
C32A C33A 1.55(3) . ?
C32A H32C 0.99 . ?
C32A H32D 0.99 . ?
C33A H33D 0.98 . ?
C33A H33E 0.98 . ?
C33A H33F 0.98 . ?
C7 C8 1.554(10) . ?
C7 H7 1 . ?
C8 H8C 0.98 . ?
C8 H8B 0.98 . ?
C8 H8A 0.98 . ?
C7A C8A 1.570(16) . ?
C7A H7A 1 . ?
C8A H8A3 0.98 . ?
C8A H8A2 0.98 . ?
C8A H8A1 0.98 . ?

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
O2 K1 C29 27.44(11) . . ?
O2 K1 C21 149.93(11) . 2_566 ?
C29 K1 C21 130.56(12) . 2_566 ?
O2 K1 C20 137.19(12) . 2_566 ?
C29 K1 C20 133.97(12) . 2_566 ?
C21 K1 C20 25.71(13) 2_566 2_566 ?
O2 K1 C1 75.16(10) . . ?
C29 K1 C1 95.51(11) . . ?
C21 K1 C1 133.44(11) 2_566 . ?
C20 K1 C1 124.74(11) 2_566 . ?
O2 K1 C29 50.14(10) . 2_566 ?
C29 K1 C29 22.72(16) . 2_566 ?
C21 K1 C29 110.47(11) 2_566 2_566 ?
C20 K1 C29 121.90(11) 2_566 2_566 ?
C1 K1 C29 112.80(11) . 2_566 ?
O2 K1 C2 85.74(10) . . ?
C29 K1 C2 111.63(12) . . ?
C21 K1 C2 116.44(12) 2_566 . ?
C20 K1 C2 100.65(12) 2_566 . ?
C1 K1 C2 26.31(12) . . ?
C29 K1 C2 133.04(11) 2_566 . ?
O2 K1 C19 112.11(11) . 2_566 ?
C29 K1 C19 110.75(12) . 2_566 ?
C21 K1 C19 44.49(13) 2_566 2_566 ?
C20 K1 C19 25.43(13) 2_566 2_566 ?
C1 K1 C19 132.92(11) . 2_566 ?
C29 K1 C19 104.85(11) 2_566 2_566 ?
C2 K1 C19 106.67(12) . 2_566 ?
O2 K1 C6 91.79(10) . . ?
C29 K1 C6 103.33(11) . . ?
C21 K1 C6 118.19(12) 2_566 . ?
C20 K1 C6 122.67(12) 2_566 . ?
C1 K1 C6 26.14(12) . . ?
C29 K1 C6 112.09(11) 2_566 . ?
C2 K1 C6 45.23(12) . . ?
C19 K1 C6 143.05(11) 2_566 . ?
O2 K1 C22 129.34(10) . 2_566 ?
C29 K1 C22 105.73(11) . 2_566 ?
C21 K1 C22 25.58(10) 2_566 2_566 ?
C20 K1 C22 45.17(11) 2_566 2_566 ?
C1 K1 C22 154.41(11) . 2_566 ?
C29 K1 C22 84.93(10) 2_566 2_566 ?
C2 K1 C22 142.01(11) . 2_566 ?
C19 K1 C22 51.54(12) 2_566 2_566 ?
C6 K1 C22 131.13(12) . 2_566 ?
O2 K1 C3 110.62(11) . . ?
C29 K1 C3 136.76(12) . . ?
C21 K1 C3 91.86(12) 2_566 . ?
C20 K1 C3 79.83(12) 2_566 . ?
C1 K1 C3 44.97(11) . . ?
C29 K1 C3 157.43(12) 2_566 . ?
C2 K1 C3 25.15(12) . . ?
C19 K1 C3 93.23(12) 2_566 . ?
C6 K1 C3 50.93(12) . . ?
C22 K1 C3 117.25(11) 2_566 . ?
O2 K1 C5 116.26(11) . . ?
C29 K1 C5 126.20(13) . . ?
C21 K1 C5 93.80(12) 2_566 . ?
C20 K1 C5 99.50(13) 2_566 . ?
C1 K1 C5 44.64(12) . . ?
C29 K1 C5 128.98(12) 2_566 . ?
C2 K1 C5 51.12(12) . . ?
C19 K1 C5 122.89(13) 2_566 . ?
C6 K1 C5 24.59(12) . . ?
C22 K1 C5 109.95(12) 2_566 . ?
C3 K1 C5 42.43(13) . . ?
O5 K2 C62 27.52(11) . . ?
O5 K2 C52 153.24(10) . 2_465 ?
C62 K2 C52 131.19(12) . 2_465 ?
O5 K2 C53 142.69(12) . 2_465 ?
C62 K2 C53 136.91(12) . 2_465 ?
C52 K2 C53 25.40(13) 2_465 2_465 ?
O5 K2 C62 49.64(10) . 2_465 ?
C62 K2 C62 22.14(16) . 2_465 ?
C52 K2 C62 110.64(11) 2_465 2_465 ?
C53 K2 C62 123.06(11) 2_465 2_465 ?
O5 K2 C54 117.70(11) . 2_465 ?
C62 K2 C54 114.59(12) . 2_465 ?
C52 K2 C54 44.05(12) 2_465 2_465 ?
C53 K2 C54 25.22(12) 2_465 2_465 ?
C62 K2 C54 106.97(11) 2_465 2_465 ?
O5 K2 C34 72.77(9) . . ?
C62 K2 C34 93.64(11) . . ?
C52 K2 C34 133.67(10) 2_465 . ?
C53 K2 C34 125.88(11) 2_465 . ?
C62 K2 C34 110.92(10) 2_465 . ?
C54 K2 C34 134.56(11) 2_465 . ?
O5 K2 C35 87.41(10) . . ?
C62 K2 C35 99.36(11) . . ?
C52 K2 C35 118.50(11) 2_465 . ?
C53 K2 C35 123.65(11) 2_465 . ?
C62 K2 C35 108.70(11) 2_465 . ?
C54 K2 C35 144.29(11) 2_465 . ?
C34 K2 C35 25.76(10) . . ?
O5 K2 C36 112.55(11) . . ?
C62 K2 C36 122.03(13) . . ?
C52 K2 C36 93.55(12) 2_465 . ?
C53 K2 C36 99.89(12) 2_465 . ?
C62 K2 C36 125.19(13) 2_465 . ?
C54 K2 C36 123.38(12) 2_465 . ?
C34 K2 C36 44.85(11) . . ?
C35 K2 C36 25.15(11) . . ?
O5 K2 C39 85.25(9) . . ?
C62 K2 C39 111.15(11) . . ?
C52 K2 C39 117.36(11) 2_465 . ?
C53 K2 C39 102.42(11) 2_465 . ?
C62 K2 C39 131.93(11) 2_465 . ?
C54 K2 C39 108.89(11) 2_465 . ?
C34 K2 C39 25.72(10) . . ?
C35 K2 C39 44.51(11) . . ?
C36 K2 C39 51.05(12) . . ?
O5 K2 C38 110.00(10) . . ?
C62 K2 C38 135.85(12) . . ?
C52 K2 C38 92.90(11) 2_465 . ?
C53 K2 C38 81.36(11) 2_465 . ?
C62 K2 C38 155.41(11) 2_465 . ?
C54 K2 C38 94.77(12) 2_465 . ?
C34 K2 C38 44.54(11) . . ?
C35 K2 C38 50.89(12) . . ?
C36 K2 C38 42.84(13) . . ?
C39 K2 C38 24.83(11) . . ?
O5 K2 C51 131.19(9) . 2_465 ?
C62 K2 C51 106.31(11) . 2_465 ?
C52 K2 C51 25.23(10) 2_465 2_465 ?
C53 K2 C51 44.71(11) 2_465 2_465 ?
C62 K2 C51 85.41(10) 2_465 2_465 ?
C54 K2 C51 51.19(11) 2_465 2_465 ?
C34 K2 C51 153.53(10) . 2_465 ?
C35 K2 C51 130.40(11) . 2_465 ?
C36 K2 C51 108.78(11) . 2_465 ?
C39 K2 C51 142.50(10) . 2_465 ?
C38 K2 C51 117.83(11) . 2_465 ?
O1 Si2 N2 101.77(17) . . ?
O1 Si2 C15A 99.2(4) . . ?
N2 Si2 C15A 116.8(8) . . ?
O1 Si2 C16 108.3(2) . . ?
N2 Si2 C16 114.5(2) . . ?
C15A Si2 C16 113.9(6) . . ?
O1 Si2 C15 115.5(6) . . ?
N2 Si2 C15 117.6(4) . . ?
C16 Si2 C15 99.5(7) . . ?
O1 Si2 Mg1 57.59(12) . . ?
N2 Si2 Mg1 44.20(11) . . ?
C15A Si2 Mg1 121.3(6) . . ?
C16 Si2 Mg1 124.4(2) . . ?
C15 Si2 Mg1 136.0(6) . . ?
O4 Si3 N3 100.55(15) . . ?
O4 Si3 C47 106.12(17) . . ?
N3 Si3 C47 116.13(19) . . ?
O4 Si3 C46 110.60(18) . . ?
N3 Si3 C46 116.93(19) . . ?
C47 Si3 C46 105.9(2) . . ?
O4 Si3 Mg2 56.38(10) . . ?
N3 Si3 Mg2 44.55(11) . . ?
C47 Si3 Mg2 119.65(16) . . ?
C46 Si3 Mg2 134.36(16) . . ?
O4 Si4 N4 101.68(15) . . ?
O4 Si4 C49 108.8(2) . . ?
N4 Si4 C49 114.10(19) . . ?
O4 Si4 C48 108.84(19) . . ?
N4 Si4 C48 117.0(2) . . ?
C49 Si4 C48 106.1(3) . . ?
O4 Si4 Mg2 56.76(10) . . ?
N4 Si4 Mg2 44.92(11) . . ?
C49 Si4 Mg2 125.9(2) . . ?
C48 Si4 Mg2 128.05(19) . . ?
O2 Mg1 N1 105.06(15) . . ?
O2 Mg1 N2 113.05(13) . . ?
N1 Mg1 N2 121.24(17) . . ?
O2 Mg1 O3 95.28(15) . . ?
N1 Mg1 O3 108.61(17) . . ?
N2 Mg1 O3 110.40(14) . . ?
O2 Mg1 O1 174.42(14) . . ?
N1 Mg1 O1 69.54(13) . . ?
N2 Mg1 O1 69.82(12) . . ?
O3 Mg1 O1 87.95(15) . . ?
O2 Mg1 Si1 138.57(11) . . ?
N1 Mg1 Si1 34.96(12) . . ?
N2 Mg1 Si1 102.33(13) . . ?
O3 Mg1 Si1 91.81(16) . . ?
O1 Mg1 Si1 36.50(9) . . ?
O2 Mg1 Si2 148.09(10) . . ?
N1 Mg1 Si2 96.16(12) . . ?
N2 Mg1 Si2 35.18(9) . . ?
O3 Mg1 Si2 100.27(11) . . ?
O1 Mg1 Si2 34.65(8) . . ?
Si1 Mg1 Si2 68.86(7) . . ?
O2 Mg1 Si1A 140.50(13) . . ?
N1 Mg1 Si1A 36.17(14) . . ?
N2 Mg1 Si1A 92.11(17) . . ?
O3 Mg1 Si1A 104.10(17) . . ?
O1 Mg1 Si1A 33.95(10) . . ?
Si2 Mg1 Si1A 61.21(11) . . ?
O2 Mg1 K1 36.14(9) . . ?
N1 Mg1 K1 69.70(11) . . ?
N2 Mg1 K1 127.22(10) . . ?
O3 Mg1 K1 113.24(11) . . ?
O1 Mg1 K1 138.29(9) . . ?
Si1 Mg1 K1 104.46(6) . . ?
Si2 Mg1 K1 146.20(5) . . ?
Si1A Mg1 K1 104.40(8) . . ?
O5 Mg2 N4 113.47(13) . . ?
O5 Mg2 N3 103.85(14) . . ?
N4 Mg2 N3 123.49(14) . . ?
O5 Mg2 O6 94.00(14) . . ?
N4 Mg2 O6 110.95(13) . . ?
N3 Mg2 O6 106.90(13) . . ?
O5 Mg2 O4 173.30(13) . . ?
N4 Mg2 O4 70.42(11) . . ?
N3 Mg2 O4 69.61(11) . . ?
O6 Mg2 O4 89.45(11) . . ?
O5 Mg2 Si4 148.47(10) . . ?
N4 Mg2 Si4 35.35(9) . . ?
N3 Mg2 Si4 96.92(10) . . ?
O6 Mg2 Si4 102.42(10) . . ?
O4 Mg2 Si4 35.07(7) . . ?
O5 Mg2 Si3 138.49(10) . . ?
N4 Mg2 Si3 99.57(10) . . ?
N3 Mg2 Si3 34.74(9) . . ?
O6 Mg2 Si3 97.02(10) . . ?
O4 Mg2 Si3 35.09(6) . . ?
Si4 Mg2 Si3 66.28(4) . . ?
O5 Mg2 K2 33.38(9) . . ?
N4 Mg2 K2 128.11(10) . . ?
N3 Mg2 K2 71.21(9) . . ?
O6 Mg2 K2 109.82(10) . . ?
O4 Mg2 K2 139.92(7) . . ?
Si4 Mg2 K2 147.62(5) . . ?
Si3 Mg2 K2 105.90(4) . . ?
Si2 O1 Si1A 129.3(4) . . ?
Si2 O1 Si1 151.7(3) . . ?
Si2 O1 Mg1 87.76(13) . . ?
Si1A O1 Mg1 91.63(19) . . ?
Si1 O1 Mg1 84.72(16) . . ?
C29 O2 Mg1 124.9(3) . . ?
C29 O2 K1 81.3(2) . . ?
Mg1 O2 K1 118.75(14) . . ?
C30 O3 C32 104.6(6) . . ?
C32A O3 C30A 117.9(6) . . ?
C30 O3 Mg1 132.6(5) . . ?
C32A O3 Mg1 122.4(4) . . ?
C32 O3 Mg1 122.4(4) . . ?
C30A O3 Mg1 116.3(6) . . ?
Si4 O4 Si3 143.93(18) . . ?
Si4 O4 Mg2 88.17(12) . . ?
Si3 O4 Mg2 88.53(12) . . ?
C62 O5 Mg2 125.6(3) . . ?
C62 O5 K2 82.9(2) . . ?
Mg2 O5 K2 123.04(14) . . ?
C65 O6 C63 111.9(4) . . ?
C65 O6 Mg2 116.5(3) . . ?
C63 O6 Mg2 126.0(3) . . ?
C1 N1 Si1 128.2(3) . . ?
C1 N1 Si1A 125.6(3) . . ?
C1 N1 Mg1 131.0(3) . . ?
Si1 N1 Mg1 99.9(2) . . ?
Si1A N1 Mg1 102.0(2) . . ?
C17 N2 Si2 122.9(3) . . ?
C17 N2 Mg1 135.3(3) . . ?
Si2 N2 Mg1 100.62(16) . . ?
C34 N3 Si3 130.6(3) . . ?
C34 N3 Mg2 128.4(2) . . ?
Si3 N3 Mg2 100.71(15) . . ?
C50 N4 Si4 122.3(3) . . ?
C50 N4 Mg2 136.3(3) . . ?
Si4 N4 Mg2 99.73(15) . . ?
N1 C1 C2 122.1(4) . . ?
N1 C1 C6 120.7(4) . . ?
C2 C1 C6 117.1(4) . . ?
N1 C1 K1 108.5(2) . . ?
C2 C1 K1 77.2(2) . . ?
C6 C1 K1 80.0(2) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 C7A 118.2(5) . . ?
C1 C2 C7A 121.8(4) . . ?
C3 C2 C7 118.2(5) . . ?
C1 C2 C7 121.8(4) . . ?
C3 C2 K1 82.1(3) . . ?
C1 C2 K1 76.5(2) . . ?
C7A C2 K1 110.2(3) . . ?
C7 C2 K1 110.2(3) . . ?
C4 C3 C2 122.2(5) . . ?
C4 C3 K1 82.0(3) . . ?
C2 C3 K1 72.8(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
K1 C3 H3 116.7 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 K1 74.1(3) . . ?
C5 C4 K1 76.6(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
K1 C4 H4 119.9 . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 K1 79.4(3) . . ?
C6 C5 K1 73.3(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
K1 C5 H5 118.7 . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 C10 118.0(5) . . ?
C1 C6 C10 121.6(4) . . ?
C5 C6 K1 82.1(3) . . ?
C1 C6 K1 73.9(2) . . ?
C10 C6 K1 112.3(3) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 112.9(5) . . ?
C6 C10 C12 110.1(4) . . ?
C11 C10 C12 109.5(5) . . ?
C6 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 122.4(4) . . ?
N2 C17 C22 120.1(4) . . ?
C18 C17 C22 117.5(4) . . ?
N2 C17 K1 123.6(2) . 2_566 ?
C18 C17 K1 75.3(2) . 2_566 ?
C22 C17 K1 70.4(2) . 2_566 ?
C19 C18 C17 119.9(4) . . ?
C19 C18 C23 117.7(4) . . ?
C17 C18 C23 122.3(4) . . ?
C19 C18 K1 71.7(2) . 2_566 ?
C17 C18 K1 80.4(2) . 2_566 ?
C23 C18 K1 115.8(2) . 2_566 ?
C20 C19 C18 121.9(4) . . ?
C20 C19 K1 73.4(2) . 2_566 ?
C18 C19 K1 83.6(2) . 2_566 ?
C20 C19 H19 119 . . ?
C18 C19 H19 119 . . ?
K1 C19 H19 114.2 2_566 . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 K1 76.8(2) . 2_566 ?
C19 C20 K1 81.2(2) . 2_566 ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
K1 C20 H20 112 2_566 . ?
C20 C21 C22 121.9(4) . . ?
C20 C21 K1 77.5(3) . 2_566 ?
C22 C21 K1 82.6(2) . 2_566 ?
C20 C21 H21 119 . . ?
C22 C21 H21 119 . . ?
K1 C21 H21 110.8 2_566 . ?
C21 C22 C17 119.6(4) . . ?
C21 C22 C26 118.5(4) . . ?
C17 C22 C26 121.8(4) . . ?
C21 C22 K1 71.8(2) . 2_566 ?
C17 C22 K1 84.7(2) . 2_566 ?
C26 C22 K1 110.4(3) . 2_566 ?
C18 C23 C25 110.3(3) . . ?
C18 C23 C24 112.4(4) . . ?
C25 C23 C24 109.2(4) . . ?
C18 C23 H23 108.3 . . ?
C25 C23 H23 108.3 . . ?
C24 C23 H23 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 108.9(4) . . ?
C22 C26 C27 113.5(4) . . ?
C28 C26 C27 111.0(4) . . ?
C22 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C29 O2 164.6(6) 2_566 . ?
C29 C29 K1 93.7(4) 2_566 . ?
O2 C29 K1 71.3(2) . . ?
C29 C29 K1 63.6(3) 2_566 2_566 ?
O2 C29 K1 131.4(3) . 2_566 ?
K1 C29 K1 157.28(16) . 2_566 ?
N3 C34 C35 120.9(4) . . ?
N3 C34 C39 121.9(4) . . ?
C35 C34 C39 117.1(4) . . ?
N3 C34 K2 110.7(2) . . ?
C35 C34 K2 77.5(2) . . ?
C39 C34 K2 78.7(2) . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 C40 118.2(4) . . ?
C34 C35 C40 121.5(4) . . ?
C36 C35 K2 78.6(3) . . ?
C34 C35 K2 76.8(2) . . ?
C40 C35 K2 114.3(3) . . ?
C37 C36 C35 121.6(4) . . ?
C37 C36 K2 78.8(3) . . ?
C35 C36 K2 76.3(3) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
K2 C36 H36 116.2 . . ?
C38 C37 C36 118.5(4) . . ?
C38 C37 K2 77.6(3) . . ?
C36 C37 K2 76.5(3) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
K2 C37 H37 116 . . ?
C37 C38 C39 122.7(5) . . ?
C37 C38 K2 78.1(3) . . ?
C39 C38 K2 76.7(2) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
K2 C38 H38 117 . . ?
C38 C39 C34 119.8(4) . . ?
C38 C39 C43 118.6(4) . . ?
C34 C39 C43 121.6(4) . . ?
C38 C39 K2 78.4(3) . . ?
C34 C39 K2 75.6(2) . . ?
C43 C39 K2 117.3(3) . . ?
C35 C40 C42 112.7(4) . . ?
C35 C40 C41 110.7(4) . . ?
C42 C40 C41 109.4(4) . . ?
C35 C40 H40 108 . . ?
C42 C40 H40 108 . . ?
C41 C40 H40 108 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 C45 113.1(4) . . ?
C39 C43 C44 110.3(4) . . ?
C45 C43 C44 109.5(4) . . ?
C39 C43 H43 107.9 . . ?
C45 C43 H43 107.9 . . ?
C44 C43 H43 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si4 C48 H48A 109.5 . . ?
Si4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si4 C49 H49A 109.5 . . ?
Si4 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si4 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N4 C50 C55 122.2(3) . . ?
N4 C50 C51 120.4(4) . . ?
C55 C50 C51 117.4(3) . . ?
N4 C50 K2 122.6(2) . 2_465 ?
C55 C50 K2 74.4(2) . 2_465 ?
C51 C50 K2 72.5(2) . 2_465 ?
C52 C51 C50 119.5(4) . . ?
C52 C51 C56 118.7(4) . . ?
C50 C51 C56 121.8(3) . . ?
C52 C51 K2 72.5(2) . 2_465 ?
C50 C51 K2 82.6(2) . 2_465 ?
C56 C51 K2 112.1(3) . 2_465 ?
C53 C52 C51 122.2(4) . . ?
C53 C52 K2 77.3(3) . 2_465 ?
C51 C52 K2 82.2(2) . 2_465 ?
C53 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
K2 C52 H52 111.5 2_465 . ?
C52 C53 C54 118.4(4) . . ?
C52 C53 K2 77.3(2) . 2_465 ?
C54 C53 K2 79.3(3) . 2_465 ?
C52 C53 H53 120.8 . . ?
C54 C53 H53 120.8 . . ?
K2 C53 H53 113.4 2_465 . ?
C53 C54 C55 122.1(4) . . ?
C53 C54 K2 75.5(3) . 2_465 ?
C55 C54 K2 82.3(2) . 2_465 ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
K2 C54 H54 113.4 2_465 . ?
C54 C55 C50 120.3(4) . . ?
C54 C55 C59 117.3(4) . . ?
C50 C55 C59 122.4(3) . . ?
C54 C55 K2 72.9(2) . 2_465 ?
C50 C55 K2 81.2(2) . 2_465 ?
C59 C55 K2 114.0(3) . 2_465 ?
C51 C56 C58 113.9(4) . . ?
C51 C56 C57 108.8(4) . . ?
C58 C56 C57 110.2(4) . . ?
C51 C56 H56 107.9 . . ?
C58 C56 H56 107.9 . . ?
C57 C56 H56 107.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 C60 109.7(3) . . ?
C55 C59 C61 112.5(4) . . ?
C60 C59 C61 109.7(4) . . ?
C55 C59 H59 108.3 . . ?
C60 C59 H59 108.3 . . ?
C61 C59 H59 108.3 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C62 O5 164.9(6) 2_465 . ?
C62 C62 K2 95.6(4) 2_465 . ?
O5 C62 K2 69.6(2) . . ?
C62 C62 K2 62.3(3) 2_465 2_465 ?
O5 C62 K2 132.5(3) . 2_465 ?
K2 C62 K2 157.86(16) . 2_465 ?
O6 C63 C64 116.3(6) . . ?
O6 C63 H63A 108.2 . . ?
C64 C63 H63A 108.2 . . ?
O6 C63 H63B 108.2 . . ?
C64 C63 H63B 108.2 . . ?
H63A C63 H63B 107.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 O6 118.3(7) . . ?
C66 C65 H65A 107.7 . . ?
O6 C65 H65A 107.7 . . ?
C66 C65 H65B 107.7 . . ?
O6 C65 H65B 107.7 . . ?
H65A C65 H65B 107.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N1 Si1 O1 100.6(2) . . ?
N1 Si1 C13 113.2(5) . . ?
O1 Si1 C13 105.0(4) . . ?
N1 Si1 C14 119.3(4) . . ?
O1 Si1 C14 110.7(4) . . ?
C13 Si1 C14 107.1(5) . . ?
N1 Si1 Mg1 45.12(14) . . ?
O1 Si1 Mg1 58.77(13) . . ?
C13 Si1 Mg1 136.2(4) . . ?
C14 Si1 Mg1 116.7(4) . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C30 C31 126.1(12) . . ?
O3 C30 H30A 105.8 . . ?
C31 C30 H30A 105.8 . . ?
O3 C30 H30B 105.8 . . ?
C31 C30 H30B 105.8 . . ?
H30A C30 H30B 106.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 C33 112.0(7) . . ?
O3 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
O3 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 Si1A N1 95.3(3) . . ?
O1 Si1A C14A 105.0(5) . . ?
N1 Si1A C14A 109.4(7) . . ?
O1 Si1A C13A 114.7(6) . . ?
N1 Si1A C13A 124.2(5) . . ?
C14A Si1A C13A 106.5(9) . . ?
O1 Si1A Mg1 54.42(15) . . ?
N1 Si1A Mg1 41.81(13) . . ?
C14A Si1A Mg1 123.6(7) . . ?
C13A Si1A Mg1 129.9(6) . . ?
Si1A C13A H13D 109.5 . . ?
Si1A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
Si1A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
Si1A C14A H14D 109.5 . . ?
Si1A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
Si1A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
Si2 C15A H15D 109.5 . . ?
Si2 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
Si2 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C31A C30A O3 113.5(11) . . ?
C31A C30A H30C 108.9 . . ?
O3 C30A H30C 108.9 . . ?
C31A C30A H30D 108.9 . . ?
O3 C30A H30D 108.9 . . ?
H30C C30A H30D 107.7 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
O3 C32A C33A 99.4(11) . . ?
O3 C32A H32C 111.9 . . ?
C33A C32A H32C 111.9 . . ?
O3 C32A H32D 111.9 . . ?
C33A C32A H32D 111.9 . . ?
H32C C32A H32D 109.6 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C2 C7 C9 110.3(5) . . ?
C2 C7 C8 113.2(6) . . ?
C9 C7 C8 103.0(9) . . ?
C2 C7 H7 110 . . ?
C9 C7 H7 110 . . ?
C8 C7 H7 110 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
C2 C7A C9 110.3(5) . . ?
C2 C7A C8A 107.2(12) . . ?
C9 C7A C8A 129(2) . . ?
C2 C7A H7A 102.4 . . ?
C9 C7A H7A 102.4 . . ?
C8A C7A H7A 102.4 . . ?
C7A C8A H8A3 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A3 C8A H8A2 109.5 . . ?
C7A C8A H8A1 109.5 . . ?
H8A3 C8A H8A1 109.5 . . ?
H8A2 C8A H8A1 109.5 . . ?



# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2357069'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;

_audit_creation_date             2024-05-20T14:51:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C126 H212 K4 Mg4 N12 O4 Si8, 2(C6 H6)'
_chemical_formula_sum            'C138 H224 K4 Mg4 N12 O4 Si8'
_chemical_formula_weight         2593.64

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.3939(2)
_cell_length_b                   21.2191(3)
_cell_length_c                   21.8811(3)
_cell_angle_alpha                81.3508(13)
_cell_angle_beta                 89.9089(12)
_cell_angle_gamma                88.1901(13)
_cell_volume                     7521.29(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    149.99(10)
_cell_measurement_reflns_used    33807
_cell_measurement_theta_min      4.307
_cell_measurement_theta_max      72.255
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.104
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2808
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 -4 6 0.0739
-3 -6 -13 0.1107
-5 -3 -12 0.1086
5 4 13 0.0912
6 11 -3 0.0685
-10 1 5 0.0783
0 -14 0 0.0499
-1 -13 -5 0.065
4 -12 -5 0.0612
4 12 5 0.0607
10 4 2 0.0639
-6 11 4 0.0608
-8 5 -7 0.082
-4 -1 -13 0.1105
6 -9 -8 0.0727
-6 9 7 0.065
4 2 13 0.0932
7 -3 9 0.0727
8 -9 -1 0.0615
-4 10 -6 0.0726
3 4 -12 0.1108
-3 -3 12 0.0894
-8 6 9 0.0688
5 0 -12 0.1054
1 -13 2 0.0497
-5 -10 5 0.0705
0 13 -2 0.054
5 10 -5 0.0688
9 -1 -6 0.0715
8 3 8 0.0661
2 13 0 0.046
-8 -5 -8 0.0987


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
        Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      149.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0295574
_diffrn_orient_matrix_ub_12      -0.0019085
_diffrn_orient_matrix_ub_13      0.06707
_diffrn_orient_matrix_ub_21      -0.0565197
_diffrn_orient_matrix_ub_22      -0.0556747
_diffrn_orient_matrix_ub_23      0.0212823
_diffrn_orient_matrix_ub_31      0.0690757
_diffrn_orient_matrix_ub_32      -0.0479087
_diffrn_orient_matrix_ub_33      -0.010975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_number            112918
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.3701
_diffrn_reflns_theta_max         72.5368
_diffrn_reflns_theta_full        73.1113
_diffrn_measured_fraction_theta_full 0.9812
_diffrn_measured_fraction_theta_max 0.9916
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             29606
_reflns_number_gt                24240
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²+2.9970P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         29606
_refine_ls_number_parameters     1633
_refine_ls_number_restraints     19
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.139
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.065

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K -0.05263(4) 0.86127(4) 0.81313(3) 0.05627(18) Uani 1 1 d . . . . .
K2 K 0.17381(3) 0.60174(3) 0.83488(3) 0.03652(12) Uani 1 1 d . . . . .
K3 K 0.47629(3) 0.14555(3) 0.68654(3) 0.04707(15) Uani 1 1 d . . . . .
K4 K 0.68164(3) 0.39516(3) 0.66720(3) 0.03634(12) Uani 1 1 d . . . . .
Si1 Si -0.30162(3) 0.68592(3) 0.79628(3) 0.02547(12) Uani 1 1 d . . . . .
Si2 Si -0.22436(3) 0.58170(3) 0.72475(3) 0.02497(12) Uani 1 1 d . . . . .
Si3 Si 0.23191(4) 0.77203(3) 0.98731(3) 0.03488(15) Uani 1 1 d . . . . .
Si4 Si 0.13594(4) 0.87984(3) 0.90339(3) 0.02689(12) Uani 1 1 d . . . . .
Si5 Si 0.28228(3) 0.41851(3) 0.77520(3) 0.02453(12) Uani 1 1 d . . . . .
Si6 Si 0.21339(3) 0.31301(3) 0.70482(3) 0.02639(12) Uani 1 1 d . . . . .
Si7 Si 0.75473(4) 0.22902(3) 0.51132(3) 0.03709(16) Uani 1 1 d . . . . .
Si8 Si 0.66361(3) 0.11977(3) 0.59024(3) 0.02440(12) Uani 1 1 d . . . . .
Mg1 Mg -0.12148(4) 0.67262(3) 0.77665(3) 0.02312(14) Uani 1 1 d . . . . .
Mg2 Mg 0.09851(4) 0.74315(3) 0.88298(3) 0.02260(14) Uani 1 1 d . . . . .
Mg3 Mg 0.39192(4) 0.32636(3) 0.72491(3) 0.02327(14) Uani 1 1 d . . . . .
Mg4 Mg 0.61713(4) 0.25550(3) 0.61553(3) 0.02188(13) Uani 1 1 d . . . . .
O1 O -0.26243(10) 0.61752(8) 0.78045(8) 0.0307(3) Uani 1 1 d . . . . .
O2 O 0.07565(9) 0.83287(7) 0.87611(7) 0.0281(3) Uani 1 1 d . . . . .
O3 O 0.24763(10) 0.38133(8) 0.72042(8) 0.0320(3) Uani 1 1 d . . . . .
O4 O 0.59965(9) 0.16626(7) 0.61861(7) 0.0264(3) Uani 1 1 d . . . . .
N1 N -0.21914(11) 0.73330(9) 0.78766(9) 0.0268(4) Uani 1 1 d . . . . .
N2 N -0.12573(11) 0.60236(9) 0.72254(8) 0.0251(3) Uani 1 1 d . . . . .
N3 N 0.06540(11) 0.70761(9) 0.79854(9) 0.0271(4) Uani 1 1 d . . . . .
N4 N -0.00388(11) 0.68814(9) 0.88705(9) 0.0258(4) Uani 1 1 d . . . . .
N5 N 0.20450(11) 0.72577(9) 0.93322(9) 0.0255(4) Uani 1 1 d . . . . .
N6 N 0.17615(12) 0.84489(9) 0.97527(9) 0.0281(4) Uani 1 1 d . . . . .
N7 N 0.38283(11) 0.39749(9) 0.77770(8) 0.0242(3) Uani 1 1 d . . . . .
N8 N 0.29922(11) 0.26517(9) 0.71552(9) 0.0273(4) Uani 1 1 d . . . . .
N9 N 0.50995(10) 0.30996(9) 0.61407(8) 0.0246(3) Uani 1 1 d . . . . .
N10 N 0.58099(11) 0.28758(9) 0.70208(8) 0.0266(4) Uani 1 1 d . . . . .
N11 N 0.72212(10) 0.27396(9) 0.56608(9) 0.0250(3) Uani 1 1 d . . . . .
N12 N 0.70344(11) 0.15696(9) 0.52006(8) 0.0252(3) Uani 1 1 d . . . . .
C1 C -0.22179(13) 0.79969(11) 0.77872(11) 0.0279(4) Uani 1 1 d . . . . .
C2 C -0.20395(17) 0.83502(12) 0.71980(12) 0.0366(5) Uani 1 1 d D . . . .
C3 C -0.20391(19) 0.90127(13) 0.71108(14) 0.0445(6) Uani 1 1 d . . . . .
H3 H -0.191237 0.923556 0.671407 0.053 Uiso 1 1 calc R U . . .
C4 C -0.2218(2) 0.93549(12) 0.75843(15) 0.0469(7) Uani 1 1 d . . . . .
H4 H -0.221008 0.980752 0.751848 0.056 Uiso 1 1 calc R U . . .
C5 C -0.24082(18) 0.90231(13) 0.81591(14) 0.0427(6) Uani 1 1 d . . . . .
H5 H -0.254249 0.925536 0.848623 0.051 Uiso 1 1 calc R U . . .
C6 C -0.24088(14) 0.83591(12) 0.82713(12) 0.0330(5) Uani 1 1 d . . . . .
C10 C -0.26348(17) 0.80542(13) 0.89166(13) 0.0404(6) Uani 1 1 d . . . . .
H10 H -0.258244 0.75813 0.893187 0.049 Uiso 1 1 calc R U . . .
C11 C -0.3525(2) 0.82188(17) 0.9064(2) 0.0650(10) Uani 1 1 d . . . . .
H11C H -0.367308 0.79802 0.946502 0.097 Uiso 1 1 calc R U . . .
H11B H -0.38822 0.810426 0.874191 0.097 Uiso 1 1 calc R U . . .
H11A H -0.358664 0.867725 0.907799 0.097 Uiso 1 1 calc R U . . .
C12 C -0.2052(2) 0.82398(16) 0.94041(14) 0.0557(8) Uani 1 1 d . . . . .
H12C H -0.219637 0.801622 0.9813 0.084 Uiso 1 1 calc R U . . .
H12B H -0.20974 0.870131 0.940487 0.084 Uiso 1 1 calc R U . . .
H12A H -0.149004 0.812029 0.930551 0.084 Uiso 1 1 calc R U . . .
C13 C -0.38688(15) 0.71719(14) 0.74347(13) 0.0398(6) Uani 1 1 d . . . . .
H13C H -0.404018 0.759861 0.751449 0.06 Uiso 1 1 calc R U . . .
H13B H -0.432921 0.688665 0.750576 0.06 Uiso 1 1 calc R U . . .
H13A H -0.368726 0.719564 0.700519 0.06 Uiso 1 1 calc R U . . .
C14 C -0.34630(17) 0.66183(13) 0.87462(12) 0.0389(5) Uani 1 1 d . . . . .
H14C H -0.373073 0.699035 0.888627 0.058 Uiso 1 1 calc R U . . .
H14B H -0.302803 0.644862 0.903748 0.058 Uiso 1 1 calc R U . . .
H14A H -0.386447 0.628949 0.872575 0.058 Uiso 1 1 calc R U . . .
C15 C -0.28786(16) 0.60792(15) 0.65385(13) 0.0425(6) Uani 1 1 d . . . . .
H15C H -0.276089 0.579603 0.623232 0.064 Uiso 1 1 calc R U . . .
H15B H -0.274899 0.651734 0.636424 0.064 Uiso 1 1 calc R U . . .
H15A H -0.345819 0.606144 0.664794 0.064 Uiso 1 1 calc R U . . .
C16 C -0.24150(14) 0.49426(11) 0.74664(13) 0.0346(5) Uani 1 1 d . . . . .
H16C H -0.208216 0.470266 0.720242 0.052 Uiso 1 1 calc R U . . .
H16B H -0.299286 0.485965 0.741128 0.052 Uiso 1 1 calc R U . . .
H16A H -0.225943 0.480859 0.78998 0.052 Uiso 1 1 calc R U . . .
C17 C -0.06300(13) 0.56996(11) 0.69396(10) 0.0264(4) Uani 1 1 d . . . . .
C18 C -0.02041(13) 0.51604(11) 0.72672(11) 0.0296(4) Uani 1 1 d . . . . .
C19 C 0.04408(15) 0.48651(13) 0.69884(13) 0.0370(5) Uani 1 1 d . . . . .
H19 H 0.072479 0.450872 0.72163 0.044 Uiso 1 1 calc R U . . .
C20 C 0.06748(17) 0.50816(14) 0.63861(15) 0.0437(6) Uani 1 1 d . . . . .
H20 H 0.111938 0.488061 0.620393 0.052 Uiso 1 1 calc R U . . .
C21 C 0.02528(17) 0.55916(13) 0.60570(12) 0.0394(6) Uani 1 1 d . . . . .
H21 H 0.040523 0.573585 0.564165 0.047 Uiso 1 1 calc R U . . .
C22 C -0.03962(14) 0.59051(11) 0.63169(11) 0.0308(5) Uani 1 1 d . . . . .
C23 C -0.04153(13) 0.48951(11) 0.79323(11) 0.0293(4) Uani 1 1 d . . . . .
H23 H -0.096225 0.507937 0.802577 0.035 Uiso 1 1 calc R U . . .
C24 C -0.04694(17) 0.41677(12) 0.80380(14) 0.0405(6) Uani 1 1 d . . . . .
H24C H -0.066488 0.402515 0.845796 0.061 Uiso 1 1 calc R U . . .
H24B H 0.007179 0.39739 0.79854 0.061 Uiso 1 1 calc R U . . .
H24A H -0.084973 0.403866 0.773811 0.061 Uiso 1 1 calc R U . . .
C25 C 0.02037(15) 0.51023(13) 0.83795(12) 0.0365(5) Uani 1 1 d . . . . .
H25C H 0.004819 0.494027 0.88055 0.055 Uiso 1 1 calc R U . . .
H25B H 0.021191 0.556906 0.832403 0.055 Uiso 1 1 calc R U . . .
H25A H 0.074729 0.493038 0.829543 0.055 Uiso 1 1 calc R U . . .
C26 C -0.08433(17) 0.64463(12) 0.59074(11) 0.0377(5) Uani 1 1 d . . . . .
H26 H -0.122677 0.666242 0.617154 0.045 Uiso 1 1 calc R U . . .
C27 C -0.1345(2) 0.61891(18) 0.54143(14) 0.0561(8) Uani 1 1 d . . . . .
H27C H -0.16827 0.653661 0.518781 0.084 Uiso 1 1 calc R U . . .
H27B H -0.169753 0.585436 0.561366 0.084 Uiso 1 1 calc R U . . .
H27A H -0.097663 0.601194 0.512594 0.084 Uiso 1 1 calc R U . . .
C28 C -0.0260(2) 0.69424(15) 0.55926(16) 0.0560(8) Uani 1 1 d . . . . .
H28C H -0.05732 0.728704 0.533992 0.084 Uiso 1 1 calc R U . . .
H28B H 0.011924 0.674022 0.532839 0.084 Uiso 1 1 calc R U . . .
H28A H 0.004922 0.711762 0.590782 0.084 Uiso 1 1 calc R U . . .
C29 C -0.00749(13) 0.69208(10) 0.82524(10) 0.0246(4) Uani 1 1 d . . . . .
C30 C 0.06779(14) 0.71881(12) 0.73097(11) 0.0320(5) Uani 1 1 d . . . . .
H30 H 0.010875 0.715303 0.715747 0.038 Uiso 1 1 calc R U . . .
C31 C 0.12130(16) 0.66926(13) 0.70439(12) 0.0372(5) Uani 1 1 d . . . . .
H31C H 0.118824 0.677638 0.659142 0.056 Uiso 1 1 calc R U . . .
H31B H 0.101533 0.626518 0.718954 0.056 Uiso 1 1 calc R U . . .
H31A H 0.177831 0.671866 0.718047 0.056 Uiso 1 1 calc R U . . .
C32 C 0.09554(19) 0.78607(14) 0.70630(14) 0.0451(6) Uani 1 1 d . . . . .
H32C H 0.093198 0.792924 0.661025 0.068 Uiso 1 1 calc R U . . .
H32B H 0.151663 0.790825 0.719844 0.068 Uiso 1 1 calc R U . . .
H32A H 0.059503 0.81753 0.722231 0.068 Uiso 1 1 calc R U . . .
C33 C -0.07944(13) 0.67569(11) 0.92259(10) 0.0284(4) Uani 1 1 d . . . . .
H33 H -0.123268 0.706083 0.903319 0.034 Uiso 1 1 calc R U . . .
C34 C -0.10874(15) 0.60784(12) 0.92443(12) 0.0346(5) Uani 1 1 d . . . . .
H34C H -0.158583 0.602466 0.949199 0.052 Uiso 1 1 calc R U . . .
H34B H -0.066298 0.577377 0.942984 0.052 Uiso 1 1 calc R U . . .
H34A H -0.120146 0.60013 0.882271 0.052 Uiso 1 1 calc R U . . .
C35 C -0.06464(16) 0.68886(14) 0.98831(12) 0.0385(5) Uani 1 1 d . . . . .
H35C H -0.114911 0.682127 1.012381 0.058 Uiso 1 1 calc R U . . .
H35B H -0.048294 0.733066 0.987027 0.058 Uiso 1 1 calc R U . . .
H35A H -0.021226 0.659846 1.007699 0.058 Uiso 1 1 calc R U . . .
C36 C 0.25586(13) 0.67234(11) 0.92603(10) 0.0260(4) Uani 1 1 d . . . . .
C37 C 0.24376(14) 0.61083(11) 0.96042(11) 0.0298(4) Uani 1 1 d . . . . .
C38 C 0.29196(16) 0.55822(12) 0.94843(12) 0.0359(5) Uani 1 1 d . . . . .
H38 H 0.282878 0.51753 0.971697 0.043 Uiso 1 1 calc R U . . .
C39 C 0.35231(16) 0.56375(13) 0.90379(14) 0.0405(6) Uani 1 1 d . . . . .
H39 H 0.383551 0.527437 0.895768 0.049 Uiso 1 1 calc R U . . .
C40 C 0.36592(15) 0.62349(13) 0.87120(13) 0.0387(5) Uani 1 1 d . . . . .
H40 H 0.40771 0.62796 0.84087 0.046 Uiso 1 1 calc R U . . .
C41 C 0.32015(14) 0.67742(11) 0.88149(12) 0.0319(5) Uani 1 1 d . . . . .
C42 C 0.17731(15) 0.59824(12) 1.00886(11) 0.0331(5) Uani 1 1 d . . . . .
H42 H 0.153693 0.640294 1.016714 0.04 Uiso 1 1 calc R U . . .
C43 C 0.10864(16) 0.56074(13) 0.98492(14) 0.0407(6) Uani 1 1 d . . . . .
H43C H 0.06665 0.552507 1.016802 0.061 Uiso 1 1 calc R U . . .
H43B H 0.13101 0.520109 0.975037 0.061 Uiso 1 1 calc R U . . .
H43A H 0.084438 0.585672 0.947651 0.061 Uiso 1 1 calc R U . . .
C44 C 0.21109(19) 0.56245(15) 1.07019(13) 0.0463(6) Uani 1 1 d . . . . .
H44C H 0.168181 0.559799 1.101622 0.069 Uiso 1 1 calc R U . . .
H44B H 0.257171 0.58535 1.083644 0.069 Uiso 1 1 calc R U . . .
H44A H 0.229504 0.519336 1.064481 0.069 Uiso 1 1 calc R U . . .
C45 C 0.34001(16) 0.74080(13) 0.84376(15) 0.0438(6) Uani 1 1 d . . . . .
H45 H 0.311779 0.775108 0.863366 0.053 Uiso 1 1 calc R U . . .
C46 C 0.3069(3) 0.74497(18) 0.77853(17) 0.0655(10) Uani 1 1 d . . . . .
H46C H 0.319776 0.786372 0.754769 0.098 Uiso 1 1 calc R U . . .
H46B H 0.247605 0.740495 0.779984 0.098 Uiso 1 1 calc R U . . .
H46A H 0.331999 0.710744 0.758689 0.098 Uiso 1 1 calc R U . . .
C47 C 0.4320(2) 0.75240(18) 0.8441(3) 0.0788(14) Uani 1 1 d . . . . .
H47C H 0.442323 0.795112 0.822121 0.118 Uiso 1 1 calc R U . . .
H47B H 0.46108 0.72042 0.823623 0.118 Uiso 1 1 calc R U . . .
H47A H 0.4512 0.74908 0.886925 0.118 Uiso 1 1 calc R U . . .
C48 C 0.2160(3) 0.73430(16) 1.06947(15) 0.0734(13) Uani 1 1 d . . . . .
H48C H 0.226596 0.765353 1.097195 0.11 Uiso 1 1 calc R U . . .
H48B H 0.253439 0.697268 1.079393 0.11 Uiso 1 1 calc R U . . .
H48A H 0.15955 0.720557 1.074745 0.11 Uiso 1 1 calc R U . . .
C49 C 0.3444(2) 0.78454(19) 0.9844(2) 0.0770(14) Uani 1 1 d . . . . .
H49C H 0.362034 0.798857 1.022647 0.116 Uiso 1 1 calc R U . . .
H49B H 0.356905 0.816952 0.949038 0.116 Uiso 1 1 calc R U . . .
H49A H 0.373311 0.744361 0.979826 0.116 Uiso 1 1 calc R U . . .
C50 C 0.16941(15) 0.87950(11) 1.02702(11) 0.0318(5) Uani 1 1 d . . . . .
C51 C 0.22864(17) 0.92394(13) 1.03671(13) 0.0398(6) Uani 1 1 d . . . . .
C52 C 0.2210(2) 0.95708(17) 1.08716(17) 0.0574(9) Uani 1 1 d . . . . .
H52 H 0.26109 0.986697 1.09383 0.069 Uiso 1 1 calc R U . . .
C53 C 0.1563(3) 0.9475(2) 1.1273(2) 0.0742(12) Uani 1 1 d . . . . .
H53 H 0.152021 0.970356 1.161312 0.089 Uiso 1 1 calc R U . . .
C54 C 0.0978(2) 0.9046(2) 1.11805(18) 0.0667(11) Uani 1 1 d . . . . .
H54 H 0.053223 0.898481 1.145862 0.08 Uiso 1 1 calc R U . . .
C55 C 0.10285(18) 0.87005(14) 1.06848(14) 0.0429(6) Uani 1 1 d . . . . .
C56 C 0.30041(18) 0.93978(14) 0.99359(14) 0.0435(6) Uani 1 1 d . . . . .
H56 H 0.30131 0.909472 0.96272 0.052 Uiso 1 1 calc R U . . .
C57 C 0.2910(3) 1.00756(18) 0.95831(19) 0.0683(10) Uani 1 1 d . . . . .
H57C H 0.337841 1.016492 0.930815 0.102 Uiso 1 1 calc R U . . .
H57B H 0.288539 1.038097 0.987758 0.102 Uiso 1 1 calc R U . . .
H57A H 0.240673 1.011522 0.93376 0.102 Uiso 1 1 calc R U . . .
C58 C 0.3824(2) 0.9329(2) 1.02751(18) 0.0605(9) Uani 1 1 d . . . . .
H58C H 0.426783 0.932726 0.997432 0.091 Uiso 1 1 calc R U . . .
H58B H 0.384738 0.892786 1.056355 0.091 Uiso 1 1 calc R U . . .
H58A H 0.388388 0.968736 1.050474 0.091 Uiso 1 1 calc R U . . .
C59 C 0.03458(19) 0.82530(16) 1.06072(14) 0.0480(7) Uani 1 1 d . . . . .
H59 H 0.05124 0.799261 1.028041 0.058 Uiso 1 1 calc R U . . .
C60 C 0.0182(3) 0.7794(2) 1.12031(18) 0.0758(12) Uani 1 1 d . . . . .
H60C H -0.02259 0.748907 1.11216 0.114 Uiso 1 1 calc R U . . .
H60B H -0.002272 0.803708 1.152169 0.114 Uiso 1 1 calc R U . . .
H60A H 0.068966 0.756333 1.134678 0.114 Uiso 1 1 calc R U . . .
C61 C -0.0436(2) 0.8616(2) 1.0400(2) 0.0697(10) Uani 1 1 d . . . . .
H61C H -0.087355 0.83144 1.038373 0.105 Uiso 1 1 calc R U . . .
H61B H -0.035965 0.88615 0.99891 0.105 Uiso 1 1 calc R U . . .
H61A H -0.058262 0.890636 1.069389 0.105 Uiso 1 1 calc R U . . .
C62 C 0.07957(18) 0.95627(12) 0.91230(15) 0.0436(6) Uani 1 1 d . . . . .
H62C H 0.11665 0.984884 0.928891 0.065 Uiso 1 1 calc R U . . .
H62B H 0.033753 0.94713 0.940738 0.065 Uiso 1 1 calc R U . . .
H62A H 0.058861 0.976705 0.871916 0.065 Uiso 1 1 calc R U . . .
C63 C 0.22219(16) 0.89993(13) 0.84740(13) 0.0391(5) Uani 1 1 d . . . . .
H63C H 0.243728 0.941288 0.852875 0.059 Uiso 1 1 calc R U . . .
H63B H 0.201999 0.902019 0.804989 0.059 Uiso 1 1 calc R U . . .
H63A H 0.26566 0.86693 0.855244 0.059 Uiso 1 1 calc R U . . .
C70 C 0.44285(13) 0.42977(10) 0.80609(10) 0.0257(4) Uani 1 1 d . . . . .
C71 C 0.46787(14) 0.40942(11) 0.86821(11) 0.0301(5) Uani 1 1 d . . . . .
C72 C 0.53020(16) 0.44037(13) 0.89389(12) 0.0379(5) Uani 1 1 d . . . . .
H72 H 0.546368 0.426061 0.935465 0.046 Uiso 1 1 calc R U . . .
C73 C 0.56909(16) 0.49127(13) 0.86054(14) 0.0415(6) Uani 1 1 d . . . . .
H73 H 0.612392 0.511038 0.878447 0.05 Uiso 1 1 calc R U . . .
C74 C 0.54364(15) 0.51292(12) 0.80045(13) 0.0358(5) Uani 1 1 d . . . . .
H74 H 0.569113 0.548541 0.777539 0.043 Uiso 1 1 calc R U . . .
C75 C 0.48144(13) 0.48354(11) 0.77286(11) 0.0286(4) Uani 1 1 d . . . . .
C76 C 0.42674(16) 0.35539(12) 0.90933(11) 0.0350(5) Uani 1 1 d . . . . .
H76 H 0.389585 0.334239 0.883017 0.042 Uiso 1 1 calc R U . . .
C77 C 0.4882(2) 0.30522(14) 0.94055(16) 0.0543(8) Uani 1 1 d . . . . .
H77C H 0.458993 0.269832 0.963864 0.081 Uiso 1 1 calc R U . . .
H77B H 0.522805 0.324399 0.968789 0.081 Uiso 1 1 calc R U . . .
H77A H 0.522306 0.289228 0.909025 0.081 Uiso 1 1 calc R U . . .
C78 C 0.3753(2) 0.38156(17) 0.95897(14) 0.0538(7) Uani 1 1 d . . . . .
H78C H 0.343793 0.347132 0.98169 0.081 Uiso 1 1 calc R U . . .
H78B H 0.337816 0.415485 0.939274 0.081 Uiso 1 1 calc R U . . .
H78A H 0.411233 0.398782 0.987697 0.081 Uiso 1 1 calc R U . . .
C79 C 0.45836(13) 0.50995(11) 0.70636(11) 0.0286(4) Uani 1 1 d . . . . .
H79 H 0.405219 0.491471 0.697084 0.034 Uiso 1 1 calc R U . . .
C80 C 0.52220(15) 0.48930(13) 0.66139(12) 0.0364(5) Uani 1 1 d . . . . .
H80C H 0.506115 0.506506 0.618886 0.055 Uiso 1 1 calc R U . . .
H80B H 0.525843 0.442635 0.666103 0.055 Uiso 1 1 calc R U . . .
H80A H 0.575435 0.50558 0.670454 0.055 Uiso 1 1 calc R U . . .
C81 C 0.44703(17) 0.58286(12) 0.69545(13) 0.0400(5) Uani 1 1 d . . . . .
H81C H 0.426754 0.596947 0.653342 0.06 Uiso 1 1 calc R U . . .
H81B H 0.499487 0.602282 0.700807 0.06 Uiso 1 1 calc R U . . .
H81A H 0.407606 0.595913 0.72522 0.06 Uiso 1 1 calc R U . . .
C82 C 0.22077(17) 0.39410(15) 0.84638(13) 0.0439(6) Uani 1 1 d . . . . .
H82C H 0.230032 0.423374 0.876129 0.066 Uiso 1 1 calc R U . . .
H82B H 0.23733 0.350625 0.864844 0.066 Uiso 1 1 calc R U . . .
H82A H 0.16272 0.395512 0.835475 0.066 Uiso 1 1 calc R U . . .
C83 C 0.25854(14) 0.50561(11) 0.75160(12) 0.0331(5) Uani 1 1 d . . . . .
H83C H 0.290215 0.530202 0.777156 0.05 Uiso 1 1 calc R U . . .
H83B H 0.200165 0.514285 0.757244 0.05 Uiso 1 1 calc R U . . .
H83A H 0.272817 0.517966 0.708025 0.05 Uiso 1 1 calc R U . . .
C84 C 0.12778(15) 0.28342(14) 0.75627(14) 0.0407(6) Uani 1 1 d . . . . .
H84C H 0.114948 0.240191 0.749517 0.061 Uiso 1 1 calc R U . . .
H84B H 0.079607 0.311726 0.746849 0.061 Uiso 1 1 calc R U . . .
H84A H 0.143752 0.282762 0.799504 0.061 Uiso 1 1 calc R U . . .
C85 C 0.16871(16) 0.33687(13) 0.62621(13) 0.0396(5) Uani 1 1 d . . . . .
H85C H 0.142304 0.300293 0.61311 0.059 Uiso 1 1 calc R U . . .
H85B H 0.21208 0.35118 0.596986 0.059 Uiso 1 1 calc R U . . .
H85A H 0.128229 0.371693 0.627169 0.059 Uiso 1 1 calc R U . . .
C86 C 0.30487(13) 0.19867(11) 0.72381(11) 0.0273(4) Uani 1 1 d . . . . .
C87 C 0.28785(14) 0.16218(12) 0.67588(12) 0.0317(5) Uani 1 1 d . . . . .
C88 C 0.29778(17) 0.09599(13) 0.68651(14) 0.0397(5) Uani 1 1 d . . . . .
H88 H 0.285612 0.072507 0.654139 0.048 Uiso 1 1 calc R U . . .
C89 C 0.32478(17) 0.06339(12) 0.74267(14) 0.0414(6) Uani 1 1 d . . . . .
H89 H 0.331715 0.018262 0.748875 0.05 Uiso 1 1 calc R U . . .
C90 C 0.34144(18) 0.09810(13) 0.78959(13) 0.0403(6) Uani 1 1 d . . . . .
H90 H 0.359991 0.076088 0.828349 0.048 Uiso 1 1 calc R U . . .
C91 C 0.33191(16) 0.16426(12) 0.78189(12) 0.0349(5) Uani 1 1 d . . . . .
C92 C 0.25926(18) 0.19246(13) 0.61216(13) 0.0406(6) Uani 1 1 d . . . . .
H92 H 0.260916 0.239776 0.610322 0.049 Uiso 1 1 calc R U . . .
C93 C 0.3152(3) 0.17384(17) 0.56158(15) 0.0588(9) Uani 1 1 d . . . . .
H93C H 0.300536 0.199823 0.521997 0.088 Uiso 1 1 calc R U . . .
H93B H 0.308964 0.128649 0.558451 0.088 Uiso 1 1 calc R U . . .
H93A H 0.371978 0.181077 0.571785 0.088 Uiso 1 1 calc R U . . .
C94 C 0.1705(2) 0.17572(17) 0.6012(2) 0.0634(9) Uani 1 1 d . . . . .
H94C H 0.151318 0.199013 0.56148 0.095 Uiso 1 1 calc R U . . .
H94B H 0.136039 0.187716 0.63451 0.095 Uiso 1 1 calc R U . . .
H94A H 0.167506 0.12976 0.600627 0.095 Uiso 1 1 calc R U . . .
C98 C 0.50697(12) 0.30488(10) 0.67605(10) 0.0246(4) Uani 1 1 d . . . . .
C99 C 0.43332(13) 0.32362(11) 0.57934(11) 0.0288(4) Uani 1 1 d . . . . .
H99 H 0.391478 0.293688 0.598777 0.035 Uiso 1 1 calc R U . . .
C100 C 0.44786(17) 0.31089(14) 0.51324(12) 0.0402(6) Uani 1 1 d . . . . .
H10C H 0.396298 0.316641 0.490176 0.06 Uiso 1 1 calc R U . . .
H10B H 0.469111 0.267082 0.514048 0.06 Uiso 1 1 calc R U . . .
H10A H 0.48751 0.340789 0.49308 0.06 Uiso 1 1 calc R U . . .
C101 C 0.39986(15) 0.39192(12) 0.57773(12) 0.0350(5) Uani 1 1 d . . . . .
H10F H 0.349402 0.39789 0.553299 0.053 Uiso 1 1 calc R U . . .
H10E H 0.440273 0.421897 0.558898 0.053 Uiso 1 1 calc R U . . .
H10D H 0.388441 0.399756 0.619966 0.053 Uiso 1 1 calc R U . . .
C102 C 0.58466(14) 0.27584(12) 0.76971(11) 0.0327(5) Uani 1 1 d . . . . .
H102 H 0.527476 0.278446 0.785324 0.039 Uiso 1 1 calc R U . . .
C103 C 0.61937(19) 0.20896(14) 0.79355(14) 0.0459(6) Uani 1 1 d . . . . .
H10I H 0.623359 0.203287 0.83874 0.069 Uiso 1 1 calc R U . . .
H10H H 0.673732 0.203609 0.775992 0.069 Uiso 1 1 calc R U . . .
H10G H 0.583272 0.177119 0.781204 0.069 Uiso 1 1 calc R U . . .
C104 C 0.63321(17) 0.32573(14) 0.79634(12) 0.0392(5) Uani 1 1 d . . . . .
H10L H 0.632321 0.316693 0.841596 0.059 Uiso 1 1 calc R U . . .
H10K H 0.608697 0.368218 0.782621 0.059 Uiso 1 1 calc R U . . .
H10J H 0.689761 0.324296 0.781904 0.059 Uiso 1 1 calc R U . . .
C105 C 0.76921(12) 0.32712(10) 0.57392(10) 0.0252(4) Uani 1 1 d . . . . .
C106 C 0.83401(13) 0.32166(12) 0.61839(12) 0.0316(5) Uani 1 1 d . . . . .
C107 C 0.87538(15) 0.37514(13) 0.62928(13) 0.0390(5) Uani 1 1 d . . . . .
H107 H 0.91744 0.370299 0.6596 0.047 Uiso 1 1 calc R U . . .
C108 C 0.85701(16) 0.43517(13) 0.59722(13) 0.0397(5) Uani 1 1 d . . . . .
H108 H 0.885532 0.471278 0.605455 0.048 Uiso 1 1 calc R U . . .
C109 C 0.79626(16) 0.44132(12) 0.55299(12) 0.0361(5) Uani 1 1 d . . . . .
H109 H 0.78394 0.482237 0.530196 0.043 Uiso 1 1 calc R U . . .
C110 C 0.75210(13) 0.38911(11) 0.54058(11) 0.0284(4) Uani 1 1 d . . . . .
C112 C 0.8266(3) 0.2525(2) 0.72064(18) 0.0727(11) Uani 1 1 d . . . . .
H11D H 0.843601 0.211066 0.743923 0.109 Uiso 1 1 calc R U . A 1
H11E H 0.766901 0.256338 0.719491 0.109 Uiso 1 1 calc R U . A 1
H11F H 0.848344 0.286701 0.74077 0.109 Uiso 1 1 calc R U . A 1
C114 C 0.68458(15) 0.40215(12) 0.49228(11) 0.0331(5) Uani 1 1 d . . . . .
H114 H 0.664563 0.36027 0.483809 0.04 Uiso 1 1 calc R U . . .
C115 C 0.61291(16) 0.43914(13) 0.51668(13) 0.0408(6) Uani 1 1 d . . . . .
H11L H 0.571481 0.449509 0.484187 0.061 Uiso 1 1 calc R U . . .
H11K H 0.632404 0.478627 0.528915 0.061 Uiso 1 1 calc R U . . .
H11J H 0.589006 0.412942 0.552562 0.061 Uiso 1 1 calc R U . . .
C116 C 0.71562(19) 0.43900(15) 0.43135(13) 0.0455(6) Uani 1 1 d . . . . .
H11O H 0.672122 0.443143 0.400199 0.068 Uiso 1 1 calc R U . . .
H11N H 0.762774 0.415861 0.4169 0.068 Uiso 1 1 calc R U . . .
H11M H 0.731786 0.481508 0.438049 0.068 Uiso 1 1 calc R U . . .
C119 C 0.70035(14) 0.12599(10) 0.46568(10) 0.0283(4) Uani 1 1 d . . . . .
C120 C 0.63414(17) 0.13949(14) 0.42406(12) 0.0380(5) Uani 1 1 d . . . . .
C121 C 0.6339(2) 0.11118(18) 0.37054(15) 0.0538(8) Uani 1 1 d . . . . .
H121 H 0.589792 0.1205 0.342214 0.065 Uiso 1 1 calc R U . . .
C122 C 0.6960(2) 0.07009(18) 0.35775(16) 0.0610(9) Uani 1 1 d . . . . .
H122 H 0.695177 0.052007 0.3206 0.073 Uiso 1 1 calc R U . . .
C123 C 0.7591(2) 0.05541(14) 0.39899(15) 0.0488(7) Uani 1 1 d . . . . .
H123 H 0.801144 0.026106 0.390527 0.059 Uiso 1 1 calc R U . . .
C124 C 0.76299(16) 0.08255(12) 0.45310(12) 0.0350(5) Uani 1 1 d . . . . .
C125 C 0.56153(18) 0.18234(17) 0.43574(13) 0.0490(7) Uani 1 1 d . . . . .
H125 H 0.576388 0.206389 0.46986 0.059 Uiso 1 1 calc R U . . .
C126 C 0.4881(2) 0.1434(3) 0.4560(2) 0.0755(12) Uani 1 1 d . . . . .
H12F H 0.440311 0.171952 0.458018 0.113 Uiso 1 1 calc R U . . .
H12E H 0.49851 0.118574 0.496885 0.113 Uiso 1 1 calc R U . . .
H12D H 0.477733 0.11437 0.426202 0.113 Uiso 1 1 calc R U . . .
C127 C 0.5381(3) 0.2308(3) 0.37895(17) 0.0826(15) Uani 1 1 d . . . . .
H12I H 0.500214 0.263265 0.391168 0.124 Uiso 1 1 calc R U . . .
H12H H 0.511814 0.208907 0.348223 0.124 Uiso 1 1 calc R U . . .
H12G H 0.587271 0.251186 0.361067 0.124 Uiso 1 1 calc R U . . .
C128 C 0.83387(17) 0.06194(13) 0.49697(13) 0.0410(6) Uani 1 1 d . . . . .
H128 H 0.832422 0.089918 0.529899 0.049 Uiso 1 1 calc R U . . .
C129 C 0.8260(2) -0.00698(16) 0.52836(17) 0.0604(9) Uani 1 1 d . . . . .
H12J H 0.829354 -0.035595 0.49715 0.091 Uiso 1 1 calc R U . . .
H12K H 0.773303 -0.011561 0.549533 0.091 Uiso 1 1 calc R U . . .
H12L H 0.870225 -0.017974 0.55851 0.091 Uiso 1 1 calc R U . . .
C130 C 0.91711(19) 0.06928(17) 0.46445(16) 0.0546(8) Uani 1 1 d . . . . .
H13F H 0.960774 0.06385 0.495505 0.082 Uiso 1 1 calc R U . . .
H13E H 0.919421 0.111818 0.439932 0.082 Uiso 1 1 calc R U . . .
H13D H 0.924111 0.036846 0.437203 0.082 Uiso 1 1 calc R U . . .
C131 C 0.61404(18) 0.04387(12) 0.57794(13) 0.0401(6) Uani 1 1 d . . . . .
H13I H 0.64025 0.007727 0.604688 0.06 Uiso 1 1 calc R U . . .
H13H H 0.620143 0.037828 0.534619 0.06 Uiso 1 1 calc R U . . .
H13G H 0.555915 0.046532 0.5881 0.06 Uiso 1 1 calc R U . . .
C132 C 0.74898(16) 0.09727(13) 0.64749(12) 0.0396(5) Uani 1 1 d . . . . .
H13L H 0.781821 0.061852 0.635283 0.059 Uiso 1 1 calc R U . . .
H13K H 0.726113 0.084224 0.688689 0.059 Uiso 1 1 calc R U . . .
H13J H 0.783478 0.134023 0.648308 0.059 Uiso 1 1 calc R U . . .
C133 C 0.5728(2) 0.0070(2) 0.7544(2) 0.0722(11) Uani 1 1 d . . . . .
H133 H 0.610587 0.029081 0.726762 0.087 Uiso 1 1 calc R U . . .
C134 C 0.5640(2) 0.02141(17) 0.81275(19) 0.0598(8) Uani 1 1 d . . . . .
H134 H 0.594858 0.054279 0.825587 0.072 Uiso 1 1 calc R U . . .
C135 C 0.5103(2) -0.01187(17) 0.85307(16) 0.0552(7) Uani 1 1 d . . . . .
H135 H 0.504565 -0.002491 0.893998 0.066 Uiso 1 1 calc R U . . .
C136 C 0.4651(2) -0.05858(19) 0.83375(17) 0.0619(9) Uani 1 1 d . . . . .
H136 H 0.428489 -0.081767 0.861681 0.074 Uiso 1 1 calc R U . . .
C137 C 0.4720(3) -0.07196(19) 0.77556(18) 0.0743(12) Uani 1 1 d . . . . .
H137 H 0.439233 -0.103513 0.76232 0.089 Uiso 1 1 calc R U . . .
C138 C 0.5265(3) -0.0399(2) 0.7355(2) 0.0809(12) Uani 1 1 d . . . . .
H138 H 0.532336 -0.050005 0.694872 0.097 Uiso 1 1 calc R U . . .
C7 C -0.1826(9) 0.8020(3) 0.6635(2) 0.057(2) Uani 0.79(3) 1 d D . P B 1
H7 H -0.174668 0.755241 0.678156 0.068 Uiso 0.79(3) 1 calc R U P B 1
C8 C -0.1064(8) 0.8255(6) 0.6301(4) 0.073(2) Uani 0.79(3) 1 d D . P B 1
H8A H -0.112722 0.871393 0.615713 0.109 Uiso 0.79(3) 1 calc R U P B 1
H8B H -0.097353 0.803028 0.594544 0.109 Uiso 0.79(3) 1 calc R U P B 1
H8C H -0.059617 0.817297 0.658283 0.109 Uiso 0.79(3) 1 calc R U P B 1
C9 C -0.2533(9) 0.8113(7) 0.6178(3) 0.092(3) Uani 0.79(3) 1 d D . P B 1
H9A H -0.244201 0.783852 0.586059 0.139 Uiso 0.79(3) 1 calc R U P B 1
H9B H -0.256922 0.856016 0.598213 0.139 Uiso 0.79(3) 1 calc R U P B 1
H9C H -0.304237 0.800169 0.63966 0.139 Uiso 0.79(3) 1 calc R U P B 1
C7A C -0.2057(10) 0.8027(12) 0.6624(8) 0.028(5) Uiso 0.21(3) 1 d D . P B 2
H7A H -0.206634 0.755604 0.676122 0.033 Uiso 0.21(3) 1 calc R U P B 2
C8A C -0.1296(14) 0.8167(12) 0.6250(12) 0.043(6) Uiso 0.21(3) 1 d D . P B 2
H8A1 H -0.081767 0.800079 0.64985 0.064 Uiso 0.21(3) 1 calc R U P B 2
H8A2 H -0.125683 0.86292 0.613123 0.064 Uiso 0.21(3) 1 calc R U P B 2
H8A3 H -0.131743 0.796273 0.587813 0.064 Uiso 0.21(3) 1 calc R U P B 2
C9A C -0.2812(10) 0.8222(8) 0.6232(9) 0.032(5) Uiso 0.21(3) 1 d D . P B 2
H9A1 H -0.278772 0.867401 0.605468 0.048 Uiso 0.21(3) 1 calc R U P B 2
H9A2 H -0.330041 0.815584 0.648929 0.048 Uiso 0.21(3) 1 calc R U P B 2
H9A3 H -0.283562 0.796355 0.589732 0.048 Uiso 0.21(3) 1 calc R U P B 2
C117 C 0.7453(8) 0.2681(2) 0.4308(3) 0.069(3) Uani 0.822(19) 1 d . . P C 1
H11P H 0.781412 0.304391 0.423935 0.103 Uiso 0.822(19) 1 calc R U P C 1
H11Q H 0.68868 0.283235 0.422517 0.103 Uiso 0.822(19) 1 calc R U P C 1
H11R H 0.76061 0.237582 0.403036 0.103 Uiso 0.822(19) 1 calc R U P C 1
C118 C 0.8709(3) 0.2115(3) 0.5206(5) 0.069(3) Uani 0.822(19) 1 d . . P C 1
H11S H 0.898228 0.250704 0.525969 0.104 Uiso 0.822(19) 1 calc R U P C 1
H11T H 0.892131 0.195794 0.483568 0.104 Uiso 0.822(19) 1 calc R U P C 1
H11U H 0.881201 0.179089 0.55685 0.104 Uiso 0.822(19) 1 calc R U P C 1
C217 C 0.7073(11) 0.2745(10) 0.4262(10) 0.032(4) Uiso 0.178(19) 1 d . . P C 2
H21A H 0.731294 0.316446 0.415657 0.048 Uiso 0.178(19) 1 calc R U P C 2
H21B H 0.647865 0.279781 0.429288 0.048 Uiso 0.178(19) 1 calc R U P C 2
H21C H 0.720497 0.248488 0.393874 0.048 Uiso 0.178(19) 1 calc R U P C 2
C218 C 0.8559(13) 0.2288(11) 0.4941(9) 0.040(5) Uiso 0.178(19) 1 d . . P C 2
H21D H 0.884869 0.195883 0.52301 0.059 Uiso 0.178(19) 1 calc R U P C 2
H21E H 0.877701 0.270602 0.497519 0.059 Uiso 0.178(19) 1 calc R U P C 2
H21F H 0.863523 0.219752 0.451784 0.059 Uiso 0.178(19) 1 calc R U P C 2
C95 C 0.3547(6) 0.19700(18) 0.83730(17) 0.0398(15) Uani 0.763(19) 1 d . . P D 1
H95 H 0.371572 0.24118 0.820829 0.048 Uiso 0.763(19) 1 calc R U P D 1
C96 C 0.4246(5) 0.1640(4) 0.8782(2) 0.0532(15) Uani 0.763(19) 1 d . . P D 1
H96C H 0.438499 0.190468 0.909478 0.08 Uiso 0.763(19) 1 calc R U P D 1
H96B H 0.47247 0.158365 0.852445 0.08 Uiso 0.763(19) 1 calc R U P D 1
H96A H 0.407299 0.122313 0.898564 0.08 Uiso 0.763(19) 1 calc R U P D 1
C97 C 0.2797(6) 0.2025(4) 0.8774(2) 0.070(3) Uani 0.763(19) 1 d . . P D 1
H97C H 0.235535 0.225311 0.852285 0.105 Uiso 0.763(19) 1 calc R U P D 1
H97B H 0.293087 0.226036 0.911165 0.105 Uiso 0.763(19) 1 calc R U P D 1
H97A H 0.262259 0.159769 0.894668 0.105 Uiso 0.763(19) 1 calc R U P D 1
C97A C 0.2456(11) 0.1811(8) 0.8749(8) 0.044(4) Uiso 0.237(19) 1 d . . P D 2
H97F H 0.245078 0.134634 0.886275 0.066 Uiso 0.237(19) 1 calc R U P D 2
H97E H 0.197008 0.19585 0.850171 0.066 Uiso 0.237(19) 1 calc R U P D 2
H97D H 0.245622 0.201085 0.912482 0.066 Uiso 0.237(19) 1 calc R U P D 2
C95A C 0.3207(13) 0.1990(8) 0.8379(8) 0.041(5) Uiso 0.237(19) 1 d . . P D 2
H95A H 0.317967 0.245986 0.823307 0.049 Uiso 0.237(19) 1 calc R U P D 2
C96A C 0.3990(13) 0.1824(10) 0.8747(10) 0.051(5) Uiso 0.237(19) 1 d . . P D 2
H96F H 0.397135 0.202492 0.912146 0.076 Uiso 0.237(19) 1 calc R U P D 2
H96E H 0.445698 0.197957 0.849374 0.076 Uiso 0.237(19) 1 calc R U P D 2
H96D H 0.404747 0.136004 0.886105 0.076 Uiso 0.237(19) 1 calc R U P D 2
C111 C 0.85926(16) 0.25778(13) 0.65505(16) 0.0462(7) Uani 0.60(3) 1 d D U P E 1
H111 H 0.837973 0.222582 0.634493 0.055 Uiso 0.60(3) 1 calc R U P E 1
C113 C 0.9512(4) 0.2487(4) 0.6642(10) 0.066(3) Uani 0.60(3) 1 d D U P E 1
H11G H 0.963525 0.206655 0.688144 0.099 Uiso 0.60(3) 1 calc R U P E 1
H11H H 0.977914 0.251769 0.623819 0.099 Uiso 0.60(3) 1 calc R U P E 1
H11I H 0.971217 0.281886 0.686513 0.099 Uiso 0.60(3) 1 calc R U P E 1
C211 C 0.85926(16) 0.25778(13) 0.65505(16) 0.0462(7) Uani 0.40(3) 1 d D . P E 2
H211 H 0.828386 0.225918 0.635743 0.055 Uiso 0.40(3) 1 calc R U P E 2
C213 C 0.9540(6) 0.2423(6) 0.6409(6) 0.047(3) Uiso 0.40(3) 1 d D . P E 2
H21G H 0.970865 0.201018 0.664512 0.071 Uiso 0.40(3) 1 calc R U P E 2
H21H H 0.96086 0.240894 0.596664 0.071 Uiso 0.40(3) 1 calc R U P E 2
H21I H 0.987728 0.27574 0.653074 0.071 Uiso 0.40(3) 1 calc R U P E 2
C64 C 0.0113(3) 0.96770(18) 0.6882(2) 0.0642(18) Uani 0.627(9) 1 d G . P F 1
H64 H 0.00015 0.931072 0.669822 0.077 Uiso 0.627(9) 1 calc R U P F 1
C65 C -0.0474(2) 1.0167(2) 0.6868(3) 0.096(3) Uani 0.627(9) 1 d G . P F 1
H65 H -0.098595 1.013493 0.667395 0.116 Uiso 0.627(9) 1 calc R U P F 1
C66 C -0.0311(3) 1.0702(2) 0.7137(3) 0.102(4) Uani 0.627(9) 1 d G . P F 1
H66 H -0.071188 1.103712 0.712694 0.123 Uiso 0.627(9) 1 calc R U P F 1
C67 C 0.0438(3) 1.0749(2) 0.7420(3) 0.085(2) Uani 0.627(9) 1 d G . P F 1
H67 H 0.054964 1.111509 0.760422 0.102 Uiso 0.627(9) 1 calc R U P F 1
C68 C 0.1025(2) 1.0259(3) 0.7435(2) 0.068(2) Uani 0.627(9) 1 d G . P F 1
H68 H 0.153709 1.029088 0.76285 0.081 Uiso 0.627(9) 1 calc R U P F 1
C69 C 0.0862(2) 0.9723(2) 0.7166(2) 0.0611(19) Uani 0.627(9) 1 d G . P F 1
H69 H 0.126304 0.938869 0.71755 0.073 Uiso 0.627(9) 1 calc R U P F 1
C64A C 0.0551(5) 0.9782(3) 0.7021(3) 0.047(2) Uiso 0.373(9) 1 d G . P F 2
H64A H 0.065479 0.939125 0.686806 0.057 Uiso 0.373(9) 1 calc R U P F 2
C65A C -0.0240(4) 1.0038(3) 0.7020(3) 0.057(3) Uiso 0.373(9) 1 d G . P F 2
H65A H -0.067714 0.982165 0.686745 0.068 Uiso 0.373(9) 1 calc R U P F 2
C66A C -0.0392(3) 1.0610(3) 0.7244(4) 0.040(2) Uiso 0.373(9) 1 d G . P F 2
H66A H -0.093319 1.078438 0.724325 0.048 Uiso 0.373(9) 1 calc R U P F 2
C67A C 0.0247(4) 1.0926(3) 0.7467(3) 0.045(2) Uiso 0.373(9) 1 d G . P F 2
H67A H 0.014267 1.131674 0.761967 0.053 Uiso 0.373(9) 1 calc R U P F 2
C68A C 0.1038(3) 1.0670(3) 0.7467(3) 0.0398(19) Uiso 0.373(9) 1 d G . P F 2
H68A H 0.14746 1.088636 0.762029 0.048 Uiso 0.373(9) 1 calc R U P F 2
C69A C 0.1190(3) 1.0098(4) 0.7244(3) 0.045(3) Uiso 0.373(9) 1 d G . P F 2
H69A H 0.173067 0.992362 0.724449 0.054 Uiso 0.373(9) 1 calc R U P F 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
K1 O2 2.5228(16) . ?
K1 C6 3.156(3) . ?
K1 C5 3.182(3) . ?
K1 C1 3.240(2) . ?
K1 C4 3.281(3) . ?
K1 C2 3.329(3) . ?
K1 C3 3.342(3) . ?
K1 C64 3.457(5) . ?
K1 Mg2 3.6366(9) . ?
K1 Si4 3.7341(9) . ?
K2 N3 2.8376(19) . ?
K2 C36 3.011(2) . ?
K2 C37 3.014(2) . ?
K2 C38 3.161(3) . ?
K2 C41 3.181(2) . ?
K2 C40 3.313(3) . ?
K2 C39 3.315(3) . ?
K2 C29 3.475(2) . ?
K2 Mg2 3.5137(8) . ?
K2 C30 3.522(3) . ?
K3 O4 2.5185(16) . ?
K3 C87 3.103(2) . ?
K3 C88 3.141(3) . ?
K3 C86 3.147(2) . ?
K3 C91 3.207(2) . ?
K3 C89 3.215(3) . ?
K3 C90 3.229(3) . ?
K3 C98 3.407(2) . ?
K3 C133 3.429(4) . ?
K3 Mg4 3.5253(9) . ?
K3 Si8 3.7934(8) . ?
K3 Mg3 4.2387(9) . ?
K4 N10 2.868(2) . ?
K4 C105 3.009(2) . ?
K4 C110 3.019(2) . ?
K4 C106 3.171(2) . ?
K4 C109 3.178(3) . ?
K4 C16 3.210(2) 1_655 ?
K4 C107 3.312(3) . ?
K4 C108 3.329(3) . ?
K4 C98 3.484(2) . ?
K4 Mg4 3.5197(8) . ?
K4 C102 3.536(3) . ?
Si1 O1 1.6523(16) . ?
Si1 N1 1.704(2) . ?
Si1 C13 1.856(3) . ?
Si1 C14 1.869(3) . ?
Si1 Mg1 2.9942(9) . ?
Si2 O1 1.6430(16) . ?
Si2 N2 1.6872(19) . ?
Si2 C15 1.873(3) . ?
Si2 C16 1.875(2) . ?
Si2 Mg1 2.9541(9) . ?
Si3 N5 1.7161(19) . ?
Si3 N6 1.7562(19) . ?
Si3 C49 1.872(4) . ?
Si3 C48 1.876(4) . ?
Si4 O2 1.6030(17) . ?
Si4 N6 1.755(2) . ?
Si4 C62 1.877(2) . ?
Si4 C63 1.886(3) . ?
Si4 Mg2 3.0809(9) . ?
Si5 O3 1.6423(17) . ?
Si5 N7 1.6929(18) . ?
Si5 C82 1.870(3) . ?
Si5 C83 1.871(2) . ?
Si5 Mg3 2.9469(8) . ?
Si6 O3 1.6536(18) . ?
Si6 N8 1.7043(18) . ?
Si6 C84 1.863(3) . ?
Si6 C85 1.863(3) . ?
Si6 Mg3 2.9889(9) . ?
Si7 C218 1.70(2) . ?
Si7 N11 1.7148(18) . ?
Si7 N12 1.7533(19) . ?
Si7 C117 1.835(7) . ?
Si7 C118 1.934(6) . ?
Si7 C217 2.104(19) . ?
Si8 O4 1.6045(15) . ?
Si8 N12 1.7529(19) . ?
Si8 C132 1.881(3) . ?
Si8 C131 1.881(3) . ?
Si8 Mg4 3.0856(8) . ?
Mg1 N2 2.0415(19) . ?
Mg1 N1 2.0594(19) . ?
Mg1 C29 2.232(2) . ?
Mg1 O1 2.6179(18) . ?
Mg2 O2 1.9122(16) . ?
Mg2 N5 2.0513(19) . ?
Mg2 N4 2.069(2) . ?
Mg2 N3 2.1737(19) . ?
Mg2 C29 2.516(2) . ?
Mg3 N7 2.0358(19) . ?
Mg3 N8 2.060(2) . ?
Mg3 C98 2.235(2) . ?
Mg3 O3 2.5995(18) . ?
Mg4 O4 1.9153(16) . ?
Mg4 N11 2.0483(18) . ?
Mg4 N9 2.0700(18) . ?
Mg4 N10 2.1818(19) . ?
Mg4 C98 2.531(2) . ?
N1 C1 1.392(3) . ?
N2 C17 1.416(3) . ?
N3 C29 1.358(3) . ?
N3 C30 1.462(3) . ?
N4 C29 1.344(3) . ?
N4 C33 1.471(3) . ?
N5 C36 1.418(3) . ?
N6 C50 1.442(3) . ?
N7 C70 1.413(3) . ?
N8 C86 1.396(3) . ?
N9 C98 1.345(3) . ?
N9 C99 1.468(3) . ?
N10 C98 1.357(3) . ?
N10 C102 1.464(3) . ?
N11 C105 1.418(3) . ?
N12 C119 1.445(3) . ?
C1 C2 1.425(4) . ?
C1 C6 1.428(3) . ?
C2 C3 1.390(4) . ?
C2 C7A 1.519(15) . ?
C2 C7 1.541(6) . ?
C3 C4 1.378(4) . ?
C3 H3 0.95 . ?
C4 C5 1.386(5) . ?
C4 H4 0.95 . ?
C5 C6 1.393(4) . ?
C5 H5 0.95 . ?
C6 C10 1.513(4) . ?
C10 C11 1.534(4) . ?
C10 C12 1.536(4) . ?
C10 H10 1 . ?
C11 H11C 0.98 . ?
C11 H11B 0.98 . ?
C11 H11A 0.98 . ?
C12 H12C 0.98 . ?
C12 H12B 0.98 . ?
C12 H12A 0.98 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 H15C 0.98 . ?
C15 H15B 0.98 . ?
C15 H15A 0.98 . ?
C16 H16C 0.98 . ?
C16 H16B 0.98 . ?
C16 H16A 0.98 . ?
C17 C18 1.420(3) . ?
C17 C22 1.423(3) . ?
C18 C19 1.398(3) . ?
C18 C23 1.523(3) . ?
C19 C20 1.386(4) . ?
C19 H19 0.95 . ?
C20 C21 1.374(4) . ?
C20 H20 0.95 . ?
C21 C22 1.402(3) . ?
C21 H21 0.95 . ?
C22 C26 1.516(4) . ?
C23 C25 1.530(3) . ?
C23 C24 1.531(3) . ?
C23 H23 1 . ?
C24 H24C 0.98 . ?
C24 H24B 0.98 . ?
C24 H24A 0.98 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C25 H25A 0.98 . ?
C26 C28 1.530(4) . ?
C26 C27 1.532(4) . ?
C26 H26 1 . ?
C27 H27C 0.98 . ?
C27 H27B 0.98 . ?
C27 H27A 0.98 . ?
C28 H28C 0.98 . ?
C28 H28B 0.98 . ?
C28 H28A 0.98 . ?
C30 C31 1.529(3) . ?
C30 C32 1.531(4) . ?
C30 H30 1 . ?
C31 H31C 0.98 . ?
C31 H31B 0.98 . ?
C31 H31A 0.98 . ?
C32 H32C 0.98 . ?
C32 H32B 0.98 . ?
C32 H32A 0.98 . ?
C33 C35 1.527(3) . ?
C33 C34 1.527(3) . ?
C33 H33 1 . ?
C34 H34C 0.98 . ?
C34 H34B 0.98 . ?
C34 H34A 0.98 . ?
C35 H35C 0.98 . ?
C35 H35B 0.98 . ?
C35 H35A 0.98 . ?
C36 C37 1.425(3) . ?
C36 C41 1.430(3) . ?
C37 C38 1.404(3) . ?
C37 C42 1.520(3) . ?
C38 C39 1.384(4) . ?
C38 H38 0.95 . ?
C39 C40 1.382(4) . ?
C39 H39 0.95 . ?
C40 C41 1.395(3) . ?
C40 H40 0.95 . ?
C41 C45 1.513(4) . ?
C42 C44 1.534(3) . ?
C42 C43 1.536(4) . ?
C42 H42 1 . ?
C43 H43C 0.98 . ?
C43 H43B 0.98 . ?
C43 H43A 0.98 . ?
C44 H44C 0.98 . ?
C44 H44B 0.98 . ?
C44 H44A 0.98 . ?
C45 C46 1.517(5) . ?
C45 C47 1.535(4) . ?
C45 H45 1 . ?
C46 H46C 0.98 . ?
C46 H46B 0.98 . ?
C46 H46A 0.98 . ?
C47 H47C 0.98 . ?
C47 H47B 0.98 . ?
C47 H47A 0.98 . ?
C48 H48C 0.98 . ?
C48 H48B 0.98 . ?
C48 H48A 0.98 . ?
C49 H49C 0.98 . ?
C49 H49B 0.98 . ?
C49 H49A 0.98 . ?
C50 C51 1.413(4) . ?
C50 C55 1.418(4) . ?
C51 C52 1.398(4) . ?
C51 C56 1.521(4) . ?
C52 C53 1.376(5) . ?
C52 H52 0.95 . ?
C53 C54 1.377(5) . ?
C53 H53 0.95 . ?
C54 C55 1.399(4) . ?
C54 H54 0.95 . ?
C55 C59 1.516(4) . ?
C56 C58 1.529(4) . ?
C56 C57 1.530(5) . ?
C56 H56 1 . ?
C57 H57C 0.98 . ?
C57 H57B 0.98 . ?
C57 H57A 0.98 . ?
C58 H58C 0.98 . ?
C58 H58B 0.98 . ?
C58 H58A 0.98 . ?
C59 C61 1.508(5) . ?
C59 C60 1.534(5) . ?
C59 H59 1 . ?
C60 H60C 0.98 . ?
C60 H60B 0.98 . ?
C60 H60A 0.98 . ?
C61 H61C 0.98 . ?
C61 H61B 0.98 . ?
C61 H61A 0.98 . ?
C62 H62C 0.98 . ?
C62 H62B 0.98 . ?
C62 H62A 0.98 . ?
C63 H63C 0.98 . ?
C63 H63B 0.98 . ?
C63 H63A 0.98 . ?
C70 C71 1.420(3) . ?
C70 C75 1.423(3) . ?
C71 C72 1.395(4) . ?
C71 C76 1.521(4) . ?
C72 C73 1.382(4) . ?
C72 H72 0.95 . ?
C73 C74 1.386(4) . ?
C73 H73 0.95 . ?
C74 C75 1.396(3) . ?
C74 H74 0.95 . ?
C75 C79 1.522(3) . ?
C76 C77 1.527(4) . ?
C76 C78 1.533(4) . ?
C76 H76 1 . ?
C77 H77C 0.98 . ?
C77 H77B 0.98 . ?
C77 H77A 0.98 . ?
C78 H78C 0.98 . ?
C78 H78B 0.98 . ?
C78 H78A 0.98 . ?
C79 C80 1.534(3) . ?
C79 C81 1.535(3) . ?
C79 H79 1 . ?
C80 H80C 0.98 . ?
C80 H80B 0.98 . ?
C80 H80A 0.98 . ?
C81 H81C 0.98 . ?
C81 H81B 0.98 . ?
C81 H81A 0.98 . ?
C82 H82C 0.98 . ?
C82 H82B 0.98 . ?
C82 H82A 0.98 . ?
C83 H83C 0.98 . ?
C83 H83B 0.98 . ?
C83 H83A 0.98 . ?
C84 H84C 0.98 . ?
C84 H84B 0.98 . ?
C84 H84A 0.98 . ?
C85 H85C 0.98 . ?
C85 H85B 0.98 . ?
C85 H85A 0.98 . ?
C86 C87 1.427(3) . ?
C86 C91 1.431(4) . ?
C87 C88 1.393(4) . ?
C87 C92 1.513(4) . ?
C88 C89 1.383(4) . ?
C88 H88 0.95 . ?
C89 C90 1.383(4) . ?
C89 H89 0.95 . ?
C90 C91 1.392(4) . ?
C90 H90 0.95 . ?
C91 C95A 1.531(18) . ?
C91 C95 1.537(5) . ?
C92 C93 1.525(4) . ?
C92 C94 1.536(4) . ?
C92 H92 1 . ?
C93 H93C 0.98 . ?
C93 H93B 0.98 . ?
C93 H93A 0.98 . ?
C94 H94C 0.98 . ?
C94 H94B 0.98 . ?
C94 H94A 0.98 . ?
C99 C100 1.528(3) . ?
C99 C101 1.529(3) . ?
C99 H99 1 . ?
C100 H10C 0.98 . ?
C100 H10B 0.98 . ?
C100 H10A 0.98 . ?
C101 H10F 0.98 . ?
C101 H10E 0.98 . ?
C101 H10D 0.98 . ?
C102 C104 1.528(4) . ?
C102 C103 1.529(4) . ?
C102 H102 1 . ?
C103 H10I 0.98 . ?
C103 H10H 0.98 . ?
C103 H10G 0.98 . ?
C104 H10L 0.98 . ?
C104 H10K 0.98 . ?
C104 H10J 0.98 . ?
C105 C110 1.425(3) . ?
C105 C106 1.432(3) . ?
C106 C107 1.391(4) . ?
C106 C211 1.514(4) . ?
C106 C111 1.514(4) . ?
C107 C108 1.383(4) . ?
C107 H107 0.95 . ?
C108 C109 1.379(4) . ?
C108 H108 0.95 . ?
C109 C110 1.402(3) . ?
C109 H109 0.95 . ?
C110 C114 1.522(3) . ?
C112 C211 1.520(6) . ?
C112 C111 1.520(6) . ?
C112 H11D 0.98 . ?
C112 H11E 0.98 . ?
C112 H11F 0.98 . ?
C114 C115 1.532(4) . ?
C114 C116 1.535(3) . ?
C114 H114 1 . ?
C115 H11L 0.98 . ?
C115 H11K 0.98 . ?
C115 H11J 0.98 . ?
C116 H11O 0.98 . ?
C116 H11N 0.98 . ?
C116 H11M 0.98 . ?
C119 C120 1.412(4) . ?
C119 C124 1.413(3) . ?
C120 C121 1.394(4) . ?
C120 C125 1.520(4) . ?
C121 C122 1.375(5) . ?
C121 H121 0.95 . ?
C122 C123 1.371(5) . ?
C122 H122 0.95 . ?
C123 C124 1.395(4) . ?
C123 H123 0.95 . ?
C124 C128 1.519(4) . ?
C125 C126 1.510(6) . ?
C125 C127 1.530(5) . ?
C125 H125 1 . ?
C126 H12F 0.98 . ?
C126 H12E 0.98 . ?
C126 H12D 0.98 . ?
C127 H12I 0.98 . ?
C127 H12H 0.98 . ?
C127 H12G 0.98 . ?
C128 C129 1.529(4) . ?
C128 C130 1.539(4) . ?
C128 H128 1 . ?
C129 H12J 0.98 . ?
C129 H12K 0.98 . ?
C129 H12L 0.98 . ?
C130 H13F 0.98 . ?
C130 H13E 0.98 . ?
C130 H13D 0.98 . ?
C131 H13I 0.98 . ?
C131 H13H 0.98 . ?
C131 H13G 0.98 . ?
C132 H13L 0.98 . ?
C132 H13K 0.98 . ?
C132 H13J 0.98 . ?
C133 C134 1.364(6) . ?
C133 C138 1.381(7) . ?
C133 H133 0.95 . ?
C134 C135 1.380(5) . ?
C134 H134 0.95 . ?
C135 C136 1.372(5) . ?
C135 H135 0.95 . ?
C136 C137 1.350(6) . ?
C136 H136 0.95 . ?
C137 C138 1.372(7) . ?
C137 H137 0.95 . ?
C138 H138 0.95 . ?
C7 C8 1.507(10) . ?
C7 C9 1.520(8) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C7A C8A 1.504(17) . ?
C7A C9A 1.518(16) . ?
C7A H7A 1 . ?
C8A H8A1 0.98 . ?
C8A H8A2 0.98 . ?
C8A H8A3 0.98 . ?
C9A H9A1 0.98 . ?
C9A H9A2 0.98 . ?
C9A H9A3 0.98 . ?
C117 H11P 0.98 . ?
C117 H11Q 0.98 . ?
C117 H11R 0.98 . ?
C118 H11S 0.98 . ?
C118 H11T 0.98 . ?
C118 H11U 0.98 . ?
C217 H21A 0.98 . ?
C217 H21B 0.98 . ?
C217 H21C 0.98 . ?
C218 H21D 0.98 . ?
C218 H21E 0.98 . ?
C218 H21F 0.98 . ?
C95 C97 1.521(7) . ?
C95 C96 1.538(7) . ?
C95 H95 1 . ?
C96 H96C 0.98 . ?
C96 H96B 0.98 . ?
C96 H96A 0.98 . ?
C97 H97C 0.98 . ?
C97 H97B 0.98 . ?
C97 H97A 0.98 . ?
C97A C95A 1.50(2) . ?
C97A H97F 0.98 . ?
C97A H97E 0.98 . ?
C97A H97D 0.98 . ?
C95A C96A 1.52(2) . ?
C95A H95A 1 . ?
C96A H96F 0.98 . ?
C96A H96E 0.98 . ?
C96A H96D 0.98 . ?
C111 C113 1.523(6) . ?
C111 H111 1 . ?
C113 H11G 0.98 . ?
C113 H11H 0.98 . ?
C113 H11I 0.98 . ?
C211 C213 1.616(10) . ?
C211 H211 1 . ?
C213 H21G 0.98 . ?
C213 H21H 0.98 . ?
C213 H21I 0.98 . ?
C64 C65 1.39 . ?
C64 C69 1.39 . ?
C64 H64 0.95 . ?
C65 C66 1.39 . ?
C65 H65 0.95 . ?
C66 C67 1.39 . ?
C66 H66 0.95 . ?
C67 C68 1.39 . ?
C67 H67 0.95 . ?
C68 C69 1.39 . ?
C68 H68 0.95 . ?
C69 H69 0.95 . ?
C64A C65A 1.39 . ?
C64A C69A 1.39 . ?
C64A H64A 0.95 . ?
C65A C66A 1.39 . ?
C65A H65A 0.95 . ?
C66A C67A 1.39 . ?
C66A H66A 0.95 . ?
C67A C68A 1.39 . ?
C67A H67A 0.95 . ?
C68A C69A 1.39 . ?
C68A H68A 0.95 . ?
C69A H69A 0.95 . ?

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
O2 K1 C6 137.46(7) . . ?
O2 K1 C5 145.86(7) . . ?
C6 K1 C5 25.40(7) . . ?
O2 K1 C1 140.73(6) . . ?
C6 K1 C1 25.76(6) . . ?
C5 K1 C1 44.79(6) . . ?
O2 K1 C4 161.42(7) . . ?
C6 K1 C4 44.31(7) . . ?
C5 K1 C4 24.70(8) . . ?
C1 K1 C4 51.80(6) . . ?
O2 K1 C2 155.28(6) . . ?
C6 K1 C2 43.86(7) . . ?
C5 K1 C2 50.29(7) . . ?
C1 K1 C2 25.02(6) . . ?
C4 K1 C2 42.91(7) . . ?
O2 K1 C3 171.31(8) . . ?
C6 K1 C3 50.55(8) . . ?
C5 K1 C3 42.59(8) . . ?
C1 K1 C3 43.67(7) . . ?
C4 K1 C3 23.99(8) . . ?
C2 K1 C3 24.05(7) . . ?
O2 K1 C64 103.83(9) . . ?
C6 K1 C64 118.37(9) . . ?
C5 K1 C64 100.19(10) . . ?
C1 K1 C64 109.54(9) . . ?
C4 K1 C64 76.06(10) . . ?
C2 K1 C64 84.65(9) . . ?
C3 K1 C64 68.83(9) . . ?
O2 K1 Mg2 29.74(4) . . ?
C6 K1 Mg2 120.78(5) . . ?
C5 K1 Mg2 143.08(6) . . ?
C1 K1 Mg2 113.28(5) . . ?
C4 K1 Mg2 164.55(6) . . ?
C2 K1 Mg2 125.86(5) . . ?
C3 K1 Mg2 148.83(6) . . ?
C64 K1 Mg2 116.49(8) . . ?
O2 K1 Si4 19.70(4) . . ?
C6 K1 Si4 142.81(5) . . ?
C5 K1 Si4 137.60(6) . . ?
C1 K1 Si4 157.57(5) . . ?
C4 K1 Si4 143.21(6) . . ?
C2 K1 Si4 172.09(5) . . ?
C3 K1 Si4 158.21(6) . . ?
C64 K1 Si4 92.38(8) . . ?
Mg2 K1 Si4 49.394(16) . . ?
N3 K2 C36 90.76(6) . . ?
N3 K2 C37 109.28(6) . . ?
C36 K2 C37 27.36(6) . . ?
N3 K2 C38 135.19(6) . . ?
C36 K2 C38 46.72(6) . . ?
C37 K2 C38 26.15(6) . . ?
N3 K2 C41 97.90(6) . . ?
C36 K2 C41 26.52(6) . . ?
C37 K2 C41 46.15(7) . . ?
C38 K2 C41 51.94(7) . . ?
N3 K2 C40 120.62(6) . . ?
C36 K2 C40 45.34(6) . . ?
C37 K2 C40 51.98(7) . . ?
C38 K2 C40 42.96(7) . . ?
C41 K2 C40 24.70(6) . . ?
N3 K2 C39 141.49(6) . . ?
C36 K2 C39 53.40(6) . . ?
C37 K2 C39 45.05(6) . . ?
C38 K2 C39 24.54(7) . . ?
C41 K2 C39 43.86(6) . . ?
C40 K2 C39 24.08(7) . . ?
N3 K2 C29 22.01(5) . . ?
C36 K2 C29 95.97(5) . . ?
C37 K2 C29 105.48(6) . . ?
C38 K2 C29 130.38(6) . . ?
C41 K2 C29 111.42(6) . . ?
C40 K2 C29 136.05(6) . . ?
C39 K2 C29 148.85(6) . . ?
N3 K2 Mg2 38.19(4) . . ?
C36 K2 Mg2 54.54(4) . . ?
C37 K2 Mg2 71.15(4) . . ?
C38 K2 Mg2 97.00(5) . . ?
C41 K2 Mg2 70.06(4) . . ?
C40 K2 Mg2 94.69(5) . . ?
C39 K2 Mg2 107.91(5) . . ?
C29 K2 Mg2 42.19(4) . . ?
N3 K2 C30 23.59(5) . . ?
C36 K2 C30 105.90(6) . . ?
C37 K2 C30 129.37(6) . . ?
C38 K2 C30 152.54(6) . . ?
C41 K2 C30 103.31(6) . . ?
C40 K2 C30 119.74(7) . . ?
C39 K2 C30 143.80(7) . . ?
C29 K2 C30 40.20(5) . . ?
Mg2 K2 C30 59.32(4) . . ?
O4 K3 C87 138.50(7) . . ?
O4 K3 C88 142.14(7) . . ?
C87 K3 C88 25.77(7) . . ?
O4 K3 C86 145.82(6) . . ?
C87 K3 C86 26.38(6) . . ?
C88 K3 C86 45.77(6) . . ?
O4 K3 C91 161.49(6) . . ?
C87 K3 C91 45.41(7) . . ?
C88 K3 C91 51.94(7) . . ?
C86 K3 C91 26.00(6) . . ?
O4 K3 C89 154.04(7) . . ?
C87 K3 C89 45.16(7) . . ?
C88 K3 C89 25.09(8) . . ?
C86 K3 C89 53.14(6) . . ?
C91 K3 C89 44.44(7) . . ?
O4 K3 C90 168.65(7) . . ?
C87 K3 C90 52.02(7) . . ?
C88 K3 C90 43.75(8) . . ?
C86 K3 C90 45.10(6) . . ?
C91 K3 C90 24.98(7) . . ?
C89 K3 C90 24.78(7) . . ?
O4 K3 C98 74.49(5) . . ?
C87 K3 C98 94.13(6) . . ?
C88 K3 C98 119.81(6) . . ?
C86 K3 C98 77.59(6) . . ?
C91 K3 C98 87.51(6) . . ?
C89 K3 C98 129.93(6) . . ?
C90 K3 C98 111.89(6) . . ?
O4 K3 C133 88.07(7) . . ?
C87 K3 C133 122.97(8) . . ?
C88 K3 C133 98.32(9) . . ?
C86 K3 C133 126.02(8) . . ?
C91 K3 C133 102.65(8) . . ?
C89 K3 C133 78.32(8) . . ?
C90 K3 C133 80.92(8) . . ?
C98 K3 C133 136.75(9) . . ?
O4 K3 Mg4 31.73(4) . . ?
C87 K3 Mg4 125.20(5) . . ?
C88 K3 Mg4 146.65(6) . . ?
C86 K3 Mg4 118.07(5) . . ?
C91 K3 Mg4 130.04(5) . . ?
C89 K3 Mg4 170.30(6) . . ?
C90 K3 Mg4 153.12(6) . . ?
C98 K3 Mg4 42.78(4) . . ?
C133 K3 Mg4 111.37(7) . . ?
O4 K3 Si8 18.13(4) . . ?
C87 K3 Si8 141.27(5) . . ?
C88 K3 Si8 132.95(5) . . ?
C86 K3 Si8 160.01(5) . . ?
C91 K3 Si8 173.24(5) . . ?
C89 K3 Si8 137.02(5) . . ?
C90 K3 Si8 152.82(5) . . ?
C98 K3 Si8 92.47(4) . . ?
C133 K3 Si8 72.84(6) . . ?
Mg4 K3 Si8 49.706(15) . . ?
O4 K3 Mg3 105.93(4) . . ?
C87 K3 Mg3 67.91(5) . . ?
C88 K3 Mg3 91.87(5) . . ?
C86 K3 Mg3 46.90(4) . . ?
C91 K3 Mg3 56.57(5) . . ?
C89 K3 Mg3 98.29(5) . . ?
C90 K3 Mg3 81.47(5) . . ?
C98 K3 Mg3 31.68(4) . . ?
C133 K3 Mg3 141.80(8) . . ?
Mg4 K3 Mg3 74.335(19) . . ?
Si8 K3 Mg3 124.02(2) . . ?
N10 K4 C105 90.78(6) . . ?
N10 K4 C110 109.28(6) . . ?
C105 K4 C110 27.34(6) . . ?
N10 K4 C106 98.10(6) . . ?
C105 K4 C106 26.62(6) . . ?
C110 K4 C106 46.14(6) . . ?
N10 K4 C109 135.05(6) . . ?
C105 K4 C109 46.59(6) . . ?
C110 K4 C109 26.00(6) . . ?
C106 K4 C109 51.78(7) . . ?
N10 K4 C16 131.59(6) . 1_655 ?
C105 K4 C16 126.60(6) . 1_655 ?
C110 K4 C16 117.47(7) . 1_655 ?
C106 K4 C16 104.94(6) . 1_655 ?
C109 K4 C16 91.61(7) . 1_655 ?
N10 K4 C107 120.84(6) . . ?
C105 K4 C107 45.38(6) . . ?
C110 K4 C107 51.89(7) . . ?
C106 K4 C107 24.66(6) . . ?
C109 K4 C107 42.82(7) . . ?
C16 K4 C107 81.92(6) 1_655 . ?
N10 K4 C108 141.50(6) . . ?
C105 K4 C108 53.25(6) . . ?
C110 K4 C108 44.77(6) . . ?
C106 K4 C108 43.72(6) . . ?
C109 K4 C108 24.33(7) . . ?
C16 K4 C108 75.29(6) 1_655 . ?
C107 K4 C108 24.04(7) . . ?
N10 K4 C98 22.06(5) . . ?
C105 K4 C98 96.25(5) . . ?
C110 K4 C98 105.72(6) . . ?
C106 K4 C98 111.86(6) . . ?
C109 K4 C98 130.44(6) . . ?
C16 K4 C98 135.76(6) 1_655 . ?
C107 K4 C98 136.45(6) . . ?
C108 K4 C98 148.91(6) . . ?
N10 K4 Mg4 38.26(4) . . ?
C105 K4 Mg4 54.59(4) . . ?
C110 K4 Mg4 71.07(5) . . ?
C106 K4 Mg4 70.40(5) . . ?
C109 K4 Mg4 96.80(5) . . ?
C16 K4 Mg4 163.90(5) 1_655 . ?
C107 K4 Mg4 94.96(5) . . ?
C108 K4 Mg4 107.83(5) . . ?
C98 K4 Mg4 42.36(3) . . ?
N10 K4 C102 23.61(5) . . ?
C105 K4 C102 106.08(6) . . ?
C110 K4 C102 129.49(6) . . ?
C106 K4 C102 103.66(6) . . ?
C109 K4 C102 152.60(6) . . ?
C16 K4 C102 108.43(6) 1_655 . ?
C107 K4 C102 120.15(6) . . ?
C108 K4 C102 144.18(7) . . ?
C98 K4 C102 40.04(5) . . ?
Mg4 K4 C102 59.53(4) . . ?
O1 Si1 N1 101.86(9) . . ?
O1 Si1 C13 112.36(11) . . ?
N1 Si1 C13 112.62(12) . . ?
O1 Si1 C14 102.05(10) . . ?
N1 Si1 C14 120.06(11) . . ?
C13 Si1 C14 107.30(13) . . ?
O1 Si1 Mg1 60.70(6) . . ?
N1 Si1 Mg1 41.62(6) . . ?
C13 Si1 Mg1 132.34(9) . . ?
C14 Si1 Mg1 120.35(9) . . ?
O1 Si2 N2 103.07(9) . . ?
O1 Si2 C15 107.59(11) . . ?
N2 Si2 C15 117.52(11) . . ?
O1 Si2 C16 107.14(10) . . ?
N2 Si2 C16 115.12(10) . . ?
C15 Si2 C16 105.76(13) . . ?
O1 Si2 Mg1 61.90(6) . . ?
N2 Si2 Mg1 42.02(6) . . ?
C15 Si2 Mg1 120.87(10) . . ?
C16 Si2 Mg1 133.35(9) . . ?
N5 Si3 N6 109.85(9) . . ?
N5 Si3 C49 110.31(14) . . ?
N6 Si3 C49 111.46(14) . . ?
N5 Si3 C48 114.37(14) . . ?
N6 Si3 C48 107.94(14) . . ?
C49 Si3 C48 102.7(2) . . ?
O2 Si4 N6 111.28(9) . . ?
O2 Si4 C62 109.72(11) . . ?
N6 Si4 C62 109.33(12) . . ?
O2 Si4 C63 109.38(11) . . ?
N6 Si4 C63 109.33(11) . . ?
C62 Si4 C63 107.73(13) . . ?
O2 Si4 Mg2 31.69(5) . . ?
N6 Si4 Mg2 86.18(7) . . ?
C62 Si4 Mg2 139.00(10) . . ?
C63 Si4 Mg2 101.81(9) . . ?
O2 Si4 K1 32.03(6) . . ?
N6 Si4 K1 135.45(7) . . ?
C62 Si4 K1 80.18(10) . . ?
C63 Si4 K1 108.47(9) . . ?
Mg2 Si4 K1 63.66(2) . . ?
O3 Si5 N7 102.72(9) . . ?
O3 Si5 C82 107.87(12) . . ?
N7 Si5 C82 117.54(11) . . ?
O3 Si5 C83 107.26(10) . . ?
N7 Si5 C83 115.10(10) . . ?
C82 Si5 C83 105.74(12) . . ?
O3 Si5 Mg3 61.47(6) . . ?
N7 Si5 Mg3 42.08(6) . . ?
C82 Si5 Mg3 121.11(9) . . ?
C83 Si5 Mg3 133.14(8) . . ?
O3 Si6 N8 101.37(9) . . ?
O3 Si6 C84 112.44(11) . . ?
N8 Si6 C84 113.16(11) . . ?
O3 Si6 C85 101.99(11) . . ?
N8 Si6 C85 120.79(11) . . ?
C84 Si6 C85 106.47(13) . . ?
O3 Si6 Mg3 60.22(6) . . ?
N8 Si6 Mg3 41.80(7) . . ?
C84 Si6 Mg3 133.76(9) . . ?
C85 Si6 Mg3 119.78(9) . . ?
C218 Si7 N11 117.5(7) . . ?
C218 Si7 N12 119.1(8) . . ?
N11 Si7 N12 110.02(9) . . ?
N11 Si7 C117 115.5(2) . . ?
N12 Si7 C117 109.2(2) . . ?
N11 Si7 C118 109.4(2) . . ?
N12 Si7 C118 109.5(2) . . ?
C117 Si7 C118 102.9(3) . . ?
C218 Si7 C217 99.7(8) . . ?
N11 Si7 C217 106.6(6) . . ?
N12 Si7 C217 101.1(5) . . ?
O4 Si8 N12 111.18(9) . . ?
O4 Si8 C132 108.56(11) . . ?
N12 Si8 C132 109.57(11) . . ?
O4 Si8 C131 110.69(10) . . ?
N12 Si8 C131 109.48(11) . . ?
C132 Si8 C131 107.27(13) . . ?
O4 Si8 Mg4 31.67(6) . . ?
N12 Si8 Mg4 86.09(6) . . ?
C132 Si8 Mg4 100.99(9) . . ?
C131 Si8 Mg4 140.11(9) . . ?
O4 Si8 K3 29.25(6) . . ?
N12 Si8 K3 135.49(6) . . ?
C132 Si8 K3 105.43(9) . . ?
C131 Si8 K3 84.73(8) . . ?
Mg4 Si8 K3 60.625(19) . . ?
N2 Mg1 N1 123.18(8) . . ?
N2 Mg1 C29 121.93(8) . . ?
N1 Mg1 C29 114.83(8) . . ?
N2 Mg1 O1 66.74(6) . . ?
N1 Mg1 O1 66.47(7) . . ?
C29 Mg1 O1 148.79(8) . . ?
N2 Mg1 Si2 33.59(5) . . ?
N1 Mg1 Si2 92.98(6) . . ?
C29 Mg1 Si2 149.44(6) . . ?
O1 Mg1 Si2 33.61(4) . . ?
N2 Mg1 Si1 96.82(6) . . ?
N1 Mg1 Si1 33.34(6) . . ?
C29 Mg1 Si1 137.16(6) . . ?
O1 Mg1 Si1 33.40(4) . . ?
Si2 Mg1 Si1 63.51(2) . . ?
O2 Mg2 N5 106.09(8) . . ?
O2 Mg2 N4 114.52(8) . . ?
N5 Mg2 N4 128.36(8) . . ?
O2 Mg2 N3 110.99(8) . . ?
N5 Mg2 N3 128.24(8) . . ?
N4 Mg2 N3 63.51(7) . . ?
O2 Mg2 C29 110.06(7) . . ?
N5 Mg2 C29 143.80(8) . . ?
N4 Mg2 C29 32.25(7) . . ?
N3 Mg2 C29 32.63(7) . . ?
O2 Mg2 Si4 26.13(5) . . ?
N5 Mg2 Si4 80.00(6) . . ?
N4 Mg2 Si4 136.11(6) . . ?
N3 Mg2 Si4 129.60(6) . . ?
C29 Mg2 Si4 136.06(5) . . ?
O2 Mg2 K2 156.04(6) . . ?
N5 Mg2 K2 78.18(5) . . ?
N4 Mg2 K2 77.30(5) . . ?
N3 Mg2 K2 53.81(5) . . ?
C29 Mg2 K2 68.08(5) . . ?
Si4 Mg2 K2 146.44(3) . . ?
O2 Mg2 K1 40.87(5) . . ?
N5 Mg2 K1 146.95(6) . . ?
N4 Mg2 K1 79.58(6) . . ?
N3 Mg2 K1 76.98(5) . . ?
C29 Mg2 K1 69.19(5) . . ?
Si4 Mg2 K1 66.95(2) . . ?
K2 Mg2 K1 130.77(2) . . ?
N7 Mg3 N8 123.46(8) . . ?
N7 Mg3 C98 122.28(8) . . ?
N8 Mg3 C98 114.18(8) . . ?
N7 Mg3 O3 67.12(6) . . ?
N8 Mg3 O3 66.61(7) . . ?
C98 Mg3 O3 148.66(8) . . ?
N7 Mg3 Si5 33.87(5) . . ?
N8 Mg3 Si5 93.13(6) . . ?
C98 Mg3 Si5 149.93(6) . . ?
O3 Mg3 Si5 33.71(4) . . ?
N7 Mg3 Si6 97.48(6) . . ?
N8 Mg3 Si6 33.47(5) . . ?
C98 Mg3 Si6 136.15(6) . . ?
O3 Mg3 Si6 33.51(4) . . ?
Si5 Mg3 Si6 63.88(2) . . ?
N7 Mg3 K3 153.72(6) . . ?
N8 Mg3 K3 66.63(5) . . ?
C98 Mg3 K3 53.19(6) . . ?
O3 Mg3 K3 132.29(4) . . ?
Si5 Mg3 K3 156.86(3) . . ?
Si6 Mg3 K3 98.89(2) . . ?
O4 Mg4 N11 106.31(7) . . ?
O4 Mg4 N9 113.36(8) . . ?
N11 Mg4 N9 129.26(8) . . ?
O4 Mg4 N10 110.97(8) . . ?
N11 Mg4 N10 128.23(8) . . ?
N9 Mg4 N10 63.30(7) . . ?
O4 Mg4 C98 109.85(7) . . ?
N11 Mg4 C98 143.78(8) . . ?
N9 Mg4 C98 32.06(7) . . ?
N10 Mg4 C98 32.42(7) . . ?
O4 Mg4 Si8 26.10(5) . . ?
N11 Mg4 Si8 80.28(5) . . ?
N9 Mg4 Si8 135.33(6) . . ?
N10 Mg4 Si8 129.30(6) . . ?
C98 Mg4 Si8 135.76(6) . . ?
O4 Mg4 K4 157.34(6) . . ?
N11 Mg4 K4 77.85(5) . . ?
N9 Mg4 K4 77.45(6) . . ?
N10 Mg4 K4 54.48(5) . . ?
C98 Mg4 K4 68.07(5) . . ?
Si8 Mg4 K4 147.07(3) . . ?
O4 Mg4 K3 43.76(5) . . ?
N11 Mg4 K3 149.87(6) . . ?
N9 Mg4 K3 77.06(6) . . ?
N10 Mg4 K3 73.35(6) . . ?
C98 Mg4 K3 66.12(5) . . ?
Si8 Mg4 K3 69.67(2) . . ?
K4 Mg4 K3 127.76(2) . . ?
Si2 O1 Si1 143.64(11) . . ?
Si2 O1 Mg1 84.49(7) . . ?
Si1 O1 Mg1 85.90(7) . . ?
Si4 O2 Mg2 122.19(9) . . ?
Si4 O2 K1 128.27(8) . . ?
Mg2 O2 K1 109.39(7) . . ?
Si5 O3 Si6 144.65(12) . . ?
Si5 O3 Mg3 84.82(7) . . ?
Si6 O3 Mg3 86.27(7) . . ?
Si8 O4 Mg4 122.23(9) . . ?
Si8 O4 K3 132.62(9) . . ?
Mg4 O4 K3 104.51(7) . . ?
C1 N1 Si1 125.68(15) . . ?
C1 N1 Mg1 128.30(15) . . ?
Si1 N1 Mg1 105.04(9) . . ?
C17 N2 Si2 123.93(15) . . ?
C17 N2 Mg1 131.30(15) . . ?
Si2 N2 Mg1 104.39(9) . . ?
C29 N3 C30 117.00(19) . . ?
C29 N3 Mg2 87.67(13) . . ?
C30 N3 Mg2 145.80(16) . . ?
C29 N3 K2 106.43(14) . . ?
C30 N3 K2 105.45(13) . . ?
Mg2 N3 K2 88.00(6) . . ?
C29 N4 C33 118.30(18) . . ?
C29 N4 Mg2 92.50(14) . . ?
C33 N4 Mg2 141.26(15) . . ?
C36 N5 Si3 117.78(14) . . ?
C36 N5 Mg2 120.08(14) . . ?
Si3 N5 Mg2 122.07(10) . . ?
C50 N6 Si4 119.08(15) . . ?
C50 N6 Si3 116.86(16) . . ?
Si4 N6 Si3 123.86(11) . . ?
C70 N7 Si5 124.02(14) . . ?
C70 N7 Mg3 131.62(13) . . ?
Si5 N7 Mg3 104.06(9) . . ?
C86 N8 Si6 127.95(15) . . ?
C86 N8 Mg3 126.90(15) . . ?
Si6 N8 Mg3 104.73(10) . . ?
C98 N9 C99 118.04(17) . . ?
C98 N9 Mg4 93.18(13) . . ?
C99 N9 Mg4 141.38(14) . . ?
C98 N10 C102 116.82(18) . . ?
C98 N10 Mg4 88.07(13) . . ?
C102 N10 Mg4 147.11(15) . . ?
C98 N10 K4 105.43(14) . . ?
C102 N10 K4 104.72(14) . . ?
Mg4 N10 K4 87.26(6) . . ?
C105 N11 Si7 116.95(14) . . ?
C105 N11 Mg4 120.67(13) . . ?
Si7 N11 Mg4 122.32(10) . . ?
C119 N12 Si8 120.10(15) . . ?
C119 N12 Si7 115.64(15) . . ?
Si8 N12 Si7 124.11(11) . . ?
N1 C1 C2 120.7(2) . . ?
N1 C1 C6 122.8(2) . . ?
C2 C1 C6 116.6(2) . . ?
N1 C1 K1 113.73(13) . . ?
C2 C1 K1 80.98(14) . . ?
C6 C1 K1 73.84(13) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 C7A 117.4(10) . . ?
C1 C2 C7A 119.9(10) . . ?
C3 C2 C7 117.1(4) . . ?
C1 C2 C7 122.0(3) . . ?
C3 C2 K1 78.53(16) . . ?
C1 C2 K1 74.00(13) . . ?
C7A C2 K1 132.2(6) . . ?
C7 C2 K1 118.0(6) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 K1 75.53(17) . . ?
C2 C3 K1 77.42(15) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
K1 C3 H3 118.7 . . ?
C3 C4 C5 118.4(2) . . ?
C3 C4 K1 80.49(17) . . ?
C5 C4 K1 73.64(16) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
K1 C4 H4 115.9 . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 K1 81.66(18) . . ?
C6 C5 K1 76.25(15) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
K1 C5 H5 113.2 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 C10 116.8(2) . . ?
C1 C6 C10 122.8(2) . . ?
C5 C6 K1 78.35(16) . . ?
C1 C6 K1 80.40(13) . . ?
C10 C6 K1 112.70(16) . . ?
C6 C10 C11 111.1(3) . . ?
C6 C10 C12 111.6(3) . . ?
C11 C10 C12 111.1(3) . . ?
C6 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
N2 C17 C18 121.1(2) . . ?
N2 C17 C22 121.4(2) . . ?
C18 C17 C22 117.5(2) . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 C23 117.9(2) . . ?
C17 C18 C23 121.70(19) . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C19 118.9(2) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.9(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 119.9(2) . . ?
C21 C22 C26 117.8(2) . . ?
C17 C22 C26 122.3(2) . . ?
C18 C23 C25 110.5(2) . . ?
C18 C23 C24 112.6(2) . . ?
C25 C23 C24 110.1(2) . . ?
C18 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C23 C24 H24C 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C23 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
C22 C26 C28 112.1(2) . . ?
C22 C26 C27 110.6(2) . . ?
C28 C26 C27 109.4(3) . . ?
C22 C26 H26 108.2 . . ?
C28 C26 H26 108.2 . . ?
C27 C26 H26 108.2 . . ?
C26 C27 H27C 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
C26 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
N4 C29 N3 111.64(19) . . ?
N4 C29 Mg1 121.90(15) . . ?
N3 C29 Mg1 126.45(16) . . ?
N4 C29 Mg2 55.25(11) . . ?
N3 C29 Mg2 59.70(11) . . ?
Mg1 C29 Mg2 163.52(10) . . ?
N4 C29 K2 87.25(12) . . ?
N3 C29 K2 51.57(11) . . ?
Mg1 C29 K2 126.62(8) . . ?
Mg2 C29 K2 69.73(5) . . ?
N3 C30 C31 112.6(2) . . ?
N3 C30 C32 111.6(2) . . ?
C31 C30 C32 110.1(2) . . ?
N3 C30 K2 50.96(11) . . ?
C31 C30 K2 61.77(13) . . ?
C32 C30 K2 127.07(17) . . ?
N3 C30 H30 107.4 . . ?
C31 C30 H30 107.4 . . ?
C32 C30 H30 107.4 . . ?
K2 C30 H30 125.2 . . ?
C30 C31 H31C 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31C C31 H31B 109.5 . . ?
C30 C31 H31A 109.5 . . ?
H31C C31 H31A 109.5 . . ?
H31B C31 H31A 109.5 . . ?
C30 C32 H32C 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32C C32 H32B 109.5 . . ?
C30 C32 H32A 109.5 . . ?
H32C C32 H32A 109.5 . . ?
H32B C32 H32A 109.5 . . ?
N4 C33 C35 108.26(19) . . ?
N4 C33 C34 113.51(18) . . ?
C35 C33 C34 109.7(2) . . ?
N4 C33 H33 108.4 . . ?
C35 C33 H33 108.4 . . ?
C34 C33 H33 108.4 . . ?
C33 C34 H34C 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34C C34 H34B 109.5 . . ?
C33 C34 H34A 109.5 . . ?
H34C C34 H34A 109.5 . . ?
H34B C34 H34A 109.5 . . ?
C33 C35 H35C 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35C C35 H35B 109.5 . . ?
C33 C35 H35A 109.5 . . ?
H35C C35 H35A 109.5 . . ?
H35B C35 H35A 109.5 . . ?
N5 C36 C37 122.0(2) . . ?
N5 C36 C41 121.0(2) . . ?
C37 C36 C41 116.9(2) . . ?
N5 C36 K2 107.18(13) . . ?
C37 C36 K2 76.43(13) . . ?
C41 C36 K2 83.38(14) . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 C42 117.2(2) . . ?
C36 C37 C42 122.7(2) . . ?
C38 C37 K2 82.79(15) . . ?
C36 C37 K2 76.22(13) . . ?
C42 C37 K2 109.26(15) . . ?
C39 C38 C37 122.1(2) . . ?
C39 C38 K2 83.96(16) . . ?
C37 C38 K2 71.07(14) . . ?
C39 C38 H38 119 . . ?
C37 C38 H38 119 . . ?
K2 C38 H38 116.4 . . ?
C40 C39 C38 118.3(2) . . ?
C40 C39 K2 77.88(16) . . ?
C38 C39 K2 71.50(15) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
K2 C39 H39 120.9 . . ?
C39 C40 C41 122.0(2) . . ?
C39 C40 K2 78.04(16) . . ?
C41 C40 K2 72.36(14) . . ?
C39 C40 H40 119 . . ?
C41 C40 H40 119 . . ?
K2 C40 H40 121.8 . . ?
C40 C41 C36 120.6(2) . . ?
C40 C41 C45 118.1(2) . . ?
C36 C41 C45 121.4(2) . . ?
C40 C41 K2 82.94(16) . . ?
C36 C41 K2 70.10(13) . . ?
C45 C41 K2 117.49(17) . . ?
C37 C42 C44 111.8(2) . . ?
C37 C42 C43 110.4(2) . . ?
C44 C42 C43 110.2(2) . . ?
C37 C42 H42 108.1 . . ?
C44 C42 H42 108.1 . . ?
C43 C42 H42 108.1 . . ?
C42 C43 H43C 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43C C43 H43B 109.5 . . ?
C42 C43 H43A 109.5 . . ?
H43C C43 H43A 109.5 . . ?
H43B C43 H43A 109.5 . . ?
C42 C44 H44C 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44C C44 H44B 109.5 . . ?
C42 C44 H44A 109.5 . . ?
H44C C44 H44A 109.5 . . ?
H44B C44 H44A 109.5 . . ?
C41 C45 C46 110.4(3) . . ?
C41 C45 C47 111.5(3) . . ?
C46 C45 C47 111.8(3) . . ?
C41 C45 H45 107.7 . . ?
C46 C45 H45 107.7 . . ?
C47 C45 H45 107.7 . . ?
C45 C46 H46C 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46C C46 H46B 109.5 . . ?
C45 C46 H46A 109.5 . . ?
H46C C46 H46A 109.5 . . ?
H46B C46 H46A 109.5 . . ?
C45 C47 H47C 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47C C47 H47B 109.5 . . ?
C45 C47 H47A 109.5 . . ?
H47C C47 H47A 109.5 . . ?
H47B C47 H47A 109.5 . . ?
Si3 C48 H48C 109.5 . . ?
Si3 C48 H48B 109.5 . . ?
H48C C48 H48B 109.5 . . ?
Si3 C48 H48A 109.5 . . ?
H48C C48 H48A 109.5 . . ?
H48B C48 H48A 109.5 . . ?
Si3 C49 H49C 109.5 . . ?
Si3 C49 H49B 109.5 . . ?
H49C C49 H49B 109.5 . . ?
Si3 C49 H49A 109.5 . . ?
H49C C49 H49A 109.5 . . ?
H49B C49 H49A 109.5 . . ?
C51 C50 C55 119.0(2) . . ?
C51 C50 N6 120.4(2) . . ?
C55 C50 N6 120.6(2) . . ?
C52 C51 C50 119.5(3) . . ?
C52 C51 C56 117.1(3) . . ?
C50 C51 C56 123.3(2) . . ?
C53 C52 C51 121.0(3) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 120.0(3) . . ?
C52 C53 H53 120 . . ?
C54 C53 H53 120 . . ?
C53 C54 C55 121.2(3) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C50 119.2(3) . . ?
C54 C55 C59 117.7(3) . . ?
C50 C55 C59 123.0(2) . . ?
C51 C56 C58 112.7(3) . . ?
C51 C56 C57 111.1(3) . . ?
C58 C56 C57 108.8(3) . . ?
C51 C56 H56 108 . . ?
C58 C56 H56 108 . . ?
C57 C56 H56 108 . . ?
C56 C57 H57C 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57C C57 H57B 109.5 . . ?
C56 C57 H57A 109.5 . . ?
H57C C57 H57A 109.5 . . ?
H57B C57 H57A 109.5 . . ?
C56 C58 H58C 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58C C58 H58B 109.5 . . ?
C56 C58 H58A 109.5 . . ?
H58C C58 H58A 109.5 . . ?
H58B C58 H58A 109.5 . . ?
C61 C59 C55 111.5(3) . . ?
C61 C59 C60 108.8(3) . . ?
C55 C59 C60 112.3(3) . . ?
C61 C59 H59 108 . . ?
C55 C59 H59 108 . . ?
C60 C59 H59 108 . . ?
C59 C60 H60C 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60C C60 H60B 109.5 . . ?
C59 C60 H60A 109.5 . . ?
H60C C60 H60A 109.5 . . ?
H60B C60 H60A 109.5 . . ?
C59 C61 H61C 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61C C61 H61B 109.5 . . ?
C59 C61 H61A 109.5 . . ?
H61C C61 H61A 109.5 . . ?
H61B C61 H61A 109.5 . . ?
Si4 C62 H62C 109.5 . . ?
Si4 C62 H62B 109.5 . . ?
H62C C62 H62B 109.5 . . ?
Si4 C62 H62A 109.5 . . ?
H62C C62 H62A 109.5 . . ?
H62B C62 H62A 109.5 . . ?
Si4 C63 H63C 109.5 . . ?
Si4 C63 H63B 109.5 . . ?
H63C C63 H63B 109.5 . . ?
Si4 C63 H63A 109.5 . . ?
H63C C63 H63A 109.5 . . ?
H63B C63 H63A 109.5 . . ?
N7 C70 C71 121.6(2) . . ?
N7 C70 C75 120.9(2) . . ?
C71 C70 C75 117.5(2) . . ?
C72 C71 C70 120.1(2) . . ?
C72 C71 C76 117.9(2) . . ?
C70 C71 C76 121.9(2) . . ?
C73 C72 C71 121.8(2) . . ?
C73 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
C72 C73 C74 118.7(2) . . ?
C72 C73 H73 120.7 . . ?
C74 C73 H73 120.7 . . ?
C73 C74 C75 121.5(3) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 H74 119.3 . . ?
C74 C75 C70 120.3(2) . . ?
C74 C75 C79 117.9(2) . . ?
C70 C75 C79 121.9(2) . . ?
C71 C76 C77 112.3(2) . . ?
C71 C76 C78 110.4(2) . . ?
C77 C76 C78 109.2(2) . . ?
C71 C76 H76 108.3 . . ?
C77 C76 H76 108.3 . . ?
C78 C76 H76 108.3 . . ?
C76 C77 H77C 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77C C77 H77B 109.5 . . ?
C76 C77 H77A 109.5 . . ?
H77C C77 H77A 109.5 . . ?
H77B C77 H77A 109.5 . . ?
C76 C78 H78C 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78C C78 H78B 109.5 . . ?
C76 C78 H78A 109.5 . . ?
H78C C78 H78A 109.5 . . ?
H78B C78 H78A 109.5 . . ?
C75 C79 C80 110.70(19) . . ?
C75 C79 C81 112.8(2) . . ?
C80 C79 C81 109.8(2) . . ?
C75 C79 H79 107.8 . . ?
C80 C79 H79 107.8 . . ?
C81 C79 H79 107.8 . . ?
C79 C80 H80C 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80C C80 H80B 109.5 . . ?
C79 C80 H80A 109.5 . . ?
H80C C80 H80A 109.5 . . ?
H80B C80 H80A 109.5 . . ?
C79 C81 H81C 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81C C81 H81B 109.5 . . ?
C79 C81 H81A 109.5 . . ?
H81C C81 H81A 109.5 . . ?
H81B C81 H81A 109.5 . . ?
Si5 C82 H82C 109.5 . . ?
Si5 C82 H82B 109.5 . . ?
H82C C82 H82B 109.5 . . ?
Si5 C82 H82A 109.5 . . ?
H82C C82 H82A 109.5 . . ?
H82B C82 H82A 109.5 . . ?
Si5 C83 H83C 109.5 . . ?
Si5 C83 H83B 109.5 . . ?
H83C C83 H83B 109.5 . . ?
Si5 C83 H83A 109.5 . . ?
H83C C83 H83A 109.5 . . ?
H83B C83 H83A 109.5 . . ?
Si6 C84 H84C 109.5 . . ?
Si6 C84 H84B 109.5 . . ?
H84C C84 H84B 109.5 . . ?
Si6 C84 H84A 109.5 . . ?
H84C C84 H84A 109.5 . . ?
H84B C84 H84A 109.5 . . ?
Si6 C85 H85C 109.5 . . ?
Si6 C85 H85B 109.5 . . ?
H85C C85 H85B 109.5 . . ?
Si6 C85 H85A 109.5 . . ?
H85C C85 H85A 109.5 . . ?
H85B C85 H85A 109.5 . . ?
N8 C86 C87 123.1(2) . . ?
N8 C86 C91 119.7(2) . . ?
C87 C86 C91 117.1(2) . . ?
N8 C86 K3 113.01(13) . . ?
C87 C86 K3 75.12(12) . . ?
C91 C86 K3 79.36(13) . . ?
C88 C87 C86 120.2(2) . . ?
C88 C87 C92 117.2(2) . . ?
C86 C87 C92 122.6(2) . . ?
C88 C87 K3 78.61(15) . . ?
C86 C87 K3 78.50(13) . . ?
C92 C87 K3 113.10(16) . . ?
C89 C88 C87 122.1(2) . . ?
C89 C88 K3 80.46(17) . . ?
C87 C88 K3 75.61(15) . . ?
C89 C88 H88 119 . . ?
C87 C88 H88 119 . . ?
K3 C88 H88 115.3 . . ?
C88 C89 C90 118.4(2) . . ?
C88 C89 K3 74.45(16) . . ?
C90 C89 K3 78.18(16) . . ?
C88 C89 H89 120.8 . . ?
C90 C89 H89 120.8 . . ?
K3 C89 H89 117.5 . . ?
C89 C90 C91 122.1(3) . . ?
C89 C90 K3 77.04(17) . . ?
C91 C90 K3 76.63(15) . . ?
C89 C90 H90 118.9 . . ?
C91 C90 H90 118.9 . . ?
K3 C90 H90 118.1 . . ?
C90 C91 C86 120.1(2) . . ?
C90 C91 C95A 120.6(7) . . ?
C86 C91 C95A 116.0(7) . . ?
C90 C91 C95 116.8(3) . . ?
C86 C91 C95 123.1(3) . . ?
C90 C91 K3 78.39(15) . . ?
C86 C91 K3 74.64(12) . . ?
C95A C91 K3 136.0(8) . . ?
C95 C91 K3 116.0(4) . . ?
C87 C92 C93 111.8(2) . . ?
C87 C92 C94 110.6(3) . . ?
C93 C92 C94 111.1(3) . . ?
C87 C92 H92 107.7 . . ?
C93 C92 H92 107.7 . . ?
C94 C92 H92 107.7 . . ?
C92 C93 H93C 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93C C93 H93B 109.5 . . ?
C92 C93 H93A 109.5 . . ?
H93C C93 H93A 109.5 . . ?
H93B C93 H93A 109.5 . . ?
C92 C94 H94C 109.5 . . ?
C92 C94 H94B 109.5 . . ?
H94C C94 H94B 109.5 . . ?
C92 C94 H94A 109.5 . . ?
H94C C94 H94A 109.5 . . ?
H94B C94 H94A 109.5 . . ?
N9 C98 N10 111.45(18) . . ?
N9 C98 Mg3 121.49(15) . . ?
N10 C98 Mg3 127.04(16) . . ?
N9 C98 Mg4 54.76(10) . . ?
N10 C98 Mg4 59.51(11) . . ?
Mg3 C98 Mg4 165.05(10) . . ?
N9 C98 K3 90.17(13) . . ?
N10 C98 K3 85.85(12) . . ?
Mg3 C98 K3 95.14(7) . . ?
Mg4 C98 K3 71.10(5) . . ?
N9 C98 K4 87.29(13) . . ?
N10 C98 K4 52.51(11) . . ?
Mg3 C98 K4 125.37(8) . . ?
Mg4 C98 K4 69.57(5) . . ?
K3 C98 K4 133.23(6) . . ?
N9 C99 C100 108.32(18) . . ?
N9 C99 C101 113.84(19) . . ?
C100 C99 C101 109.2(2) . . ?
N9 C99 H99 108.5 . . ?
C100 C99 H99 108.5 . . ?
C101 C99 H99 108.5 . . ?
C99 C100 H10C 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10C C100 H10B 109.5 . . ?
C99 C100 H10A 109.5 . . ?
H10C C100 H10A 109.5 . . ?
H10B C100 H10A 109.5 . . ?
C99 C101 H10F 109.5 . . ?
C99 C101 H10E 109.5 . . ?
H10F C101 H10E 109.5 . . ?
C99 C101 H10D 109.5 . . ?
H10F C101 H10D 109.5 . . ?
H10E C101 H10D 109.5 . . ?
N10 C102 C104 112.6(2) . . ?
N10 C102 C103 111.5(2) . . ?
C104 C102 C103 110.1(2) . . ?
N10 C102 K4 51.67(11) . . ?
C104 C102 K4 61.00(13) . . ?
C103 C102 K4 126.39(17) . . ?
N10 C102 H102 107.5 . . ?
C104 C102 H102 107.5 . . ?
C103 C102 H102 107.5 . . ?
K4 C102 H102 125.9 . . ?
C102 C103 H10I 109.5 . . ?
C102 C103 H10H 109.5 . . ?
H10I C103 H10H 109.5 . . ?
C102 C103 H10G 109.5 . . ?
H10I C103 H10G 109.5 . . ?
H10H C103 H10G 109.5 . . ?
C102 C104 H10L 109.5 . . ?
C102 C104 H10K 109.5 . . ?
H10L C104 H10K 109.5 . . ?
C102 C104 H10J 109.5 . . ?
H10L C104 H10J 109.5 . . ?
H10K C104 H10J 109.5 . . ?
N11 C105 C110 122.1(2) . . ?
N11 C105 C106 121.3(2) . . ?
C110 C105 C106 116.5(2) . . ?
N11 C105 K4 106.89(12) . . ?
C110 C105 K4 76.71(12) . . ?
C106 C105 K4 83.01(13) . . ?
C107 C106 C105 120.8(2) . . ?
C107 C106 C211 118.1(2) . . ?
C105 C106 C211 121.1(2) . . ?
C107 C106 C111 118.1(2) . . ?
C105 C106 C111 121.1(2) . . ?
C107 C106 K4 83.33(15) . . ?
C105 C106 K4 70.37(12) . . ?
C211 C106 K4 117.23(17) . . ?
C111 C106 K4 117.23(17) . . ?
C108 C107 C106 121.9(2) . . ?
C108 C107 K4 78.66(16) . . ?
C106 C107 K4 72.01(14) . . ?
C108 C107 H107 119.1 . . ?
C106 C107 H107 119.1 . . ?
K4 C107 H107 121.3 . . ?
C109 C108 C107 118.4(2) . . ?
C109 C108 K4 71.71(15) . . ?
C107 C108 K4 77.30(16) . . ?
C109 C108 H108 120.8 . . ?
C107 C108 H108 120.8 . . ?
K4 C108 H108 121.4 . . ?
C108 C109 C110 122.1(2) . . ?
C108 C109 K4 83.96(16) . . ?
C110 C109 K4 70.66(13) . . ?
C108 C109 H109 118.9 . . ?
C110 C109 H109 118.9 . . ?
K4 C109 H109 116.8 . . ?
C109 C110 C105 120.3(2) . . ?
C109 C110 C114 117.4(2) . . ?
C105 C110 C114 122.3(2) . . ?
C109 C110 K4 83.35(14) . . ?
C105 C110 K4 75.95(12) . . ?
C114 C110 K4 109.54(14) . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C110 C114 C115 110.4(2) . . ?
C110 C114 C116 111.6(2) . . ?
C115 C114 C116 110.0(2) . . ?
C110 C114 H114 108.2 . . ?
C115 C114 H114 108.2 . . ?
C116 C114 H114 108.2 . . ?
C114 C115 H11L 109.5 . . ?
C114 C115 H11K 109.5 . . ?
H11L C115 H11K 109.5 . . ?
C114 C115 H11J 109.5 . . ?
H11L C115 H11J 109.5 . . ?
H11K C115 H11J 109.5 . . ?
C114 C116 H11O 109.5 . . ?
C114 C116 H11N 109.5 . . ?
H11O C116 H11N 109.5 . . ?
C114 C116 H11M 109.5 . . ?
H11O C116 H11M 109.5 . . ?
H11N C116 H11M 109.5 . . ?
C120 C119 C124 119.2(2) . . ?
C120 C119 N12 119.8(2) . . ?
C124 C119 N12 121.0(2) . . ?
C121 C120 C119 118.9(2) . . ?
C121 C120 C125 118.2(3) . . ?
C119 C120 C125 122.9(2) . . ?
C122 C121 C120 121.6(3) . . ?
C122 C121 H121 119.2 . . ?
C120 C121 H121 119.2 . . ?
C123 C122 C121 119.5(3) . . ?
C123 C122 H122 120.2 . . ?
C121 C122 H122 120.2 . . ?
C122 C123 C124 121.4(3) . . ?
C122 C123 H123 119.3 . . ?
C124 C123 H123 119.3 . . ?
C123 C124 C119 119.2(3) . . ?
C123 C124 C128 117.7(2) . . ?
C119 C124 C128 123.1(2) . . ?
C126 C125 C120 110.9(3) . . ?
C126 C125 C127 108.7(3) . . ?
C120 C125 C127 112.7(3) . . ?
C126 C125 H125 108.1 . . ?
C120 C125 H125 108.1 . . ?
C127 C125 H125 108.1 . . ?
C125 C126 H12F 109.5 . . ?
C125 C126 H12E 109.5 . . ?
H12F C126 H12E 109.5 . . ?
C125 C126 H12D 109.5 . . ?
H12F C126 H12D 109.5 . . ?
H12E C126 H12D 109.5 . . ?
C125 C127 H12I 109.5 . . ?
C125 C127 H12H 109.5 . . ?
H12I C127 H12H 109.5 . . ?
C125 C127 H12G 109.5 . . ?
H12I C127 H12G 109.5 . . ?
H12H C127 H12G 109.5 . . ?
C124 C128 C129 111.2(3) . . ?
C124 C128 C130 112.4(2) . . ?
C129 C128 C130 109.4(2) . . ?
C124 C128 H128 107.9 . . ?
C129 C128 H128 107.9 . . ?
C130 C128 H128 107.9 . . ?
C128 C129 H12J 109.5 . . ?
C128 C129 H12K 109.5 . . ?
H12J C129 H12K 109.5 . . ?
C128 C129 H12L 109.5 . . ?
H12J C129 H12L 109.5 . . ?
H12K C129 H12L 109.5 . . ?
C128 C130 H13F 109.5 . . ?
C128 C130 H13E 109.5 . . ?
H13F C130 H13E 109.5 . . ?
C128 C130 H13D 109.5 . . ?
H13F C130 H13D 109.5 . . ?
H13E C130 H13D 109.5 . . ?
Si8 C131 H13I 109.5 . . ?
Si8 C131 H13H 109.5 . . ?
H13I C131 H13H 109.5 . . ?
Si8 C131 H13G 109.5 . . ?
H13I C131 H13G 109.5 . . ?
H13H C131 H13G 109.5 . . ?
Si8 C132 H13L 109.5 . . ?
Si8 C132 H13K 109.5 . . ?
H13L C132 H13K 109.5 . . ?
Si8 C132 H13J 109.5 . . ?
H13L C132 H13J 109.5 . . ?
H13K C132 H13J 109.5 . . ?
C134 C133 C138 119.9(4) . . ?
C134 C133 K3 93.7(3) . . ?
C138 C133 K3 103.3(3) . . ?
C134 C133 H133 120.1 . . ?
C138 C133 H133 120.1 . . ?
K3 C133 H133 72.9 . . ?
C133 C134 C135 119.8(4) . . ?
C133 C134 H134 120.1 . . ?
C135 C134 H134 120.1 . . ?
C136 C135 C134 119.7(3) . . ?
C136 C135 H135 120.2 . . ?
C134 C135 H135 120.2 . . ?
C137 C136 C135 120.8(4) . . ?
C137 C136 H136 119.6 . . ?
C135 C136 H136 119.6 . . ?
C136 C137 C138 119.9(4) . . ?
C136 C137 H137 120 . . ?
C138 C137 H137 120 . . ?
C137 C138 C133 120.0(4) . . ?
C137 C138 H138 120 . . ?
C133 C138 H138 120 . . ?
C8 C7 C9 108.5(5) . . ?
C8 C7 C2 114.1(6) . . ?
C9 C7 C2 109.6(6) . . ?
C8 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
C2 C7 H7 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8A C7A C9A 110.6(16) . . ?
C8A C7A C2 110.1(16) . . ?
C9A C7A C2 112.2(13) . . ?
C8A C7A H7A 107.9 . . ?
C9A C7A H7A 107.9 . . ?
C2 C7A H7A 107.9 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
Si7 C117 H11P 109.5 . . ?
Si7 C117 H11Q 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
Si7 C117 H11R 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
Si7 C118 H11S 109.5 . . ?
Si7 C118 H11T 109.5 . . ?
H11S C118 H11T 109.5 . . ?
Si7 C118 H11U 109.5 . . ?
H11S C118 H11U 109.5 . . ?
H11T C118 H11U 109.5 . . ?
Si7 C217 H21A 109.5 . . ?
Si7 C217 H21B 109.5 . . ?
H21A C217 H21B 109.5 . . ?
Si7 C217 H21C 109.5 . . ?
H21A C217 H21C 109.5 . . ?
H21B C217 H21C 109.5 . . ?
Si7 C218 H21D 109.5 . . ?
Si7 C218 H21E 109.5 . . ?
H21D C218 H21E 109.5 . . ?
Si7 C218 H21F 109.5 . . ?
H21D C218 H21F 109.5 . . ?
H21E C218 H21F 109.5 . . ?
C97 C95 C91 109.3(5) . . ?
C97 C95 C96 108.7(4) . . ?
C91 C95 C96 115.3(4) . . ?
C97 C95 H95 107.7 . . ?
C91 C95 H95 107.7 . . ?
C96 C95 H95 107.7 . . ?
C95 C96 H96C 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96C C96 H96B 109.5 . . ?
C95 C96 H96A 109.5 . . ?
H96C C96 H96A 109.5 . . ?
H96B C96 H96A 109.5 . . ?
C95 C97 H97C 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97C C97 H97B 109.5 . . ?
C95 C97 H97A 109.5 . . ?
H97C C97 H97A 109.5 . . ?
H97B C97 H97A 109.5 . . ?
C95A C97A H97F 109.5 . . ?
C95A C97A H97E 109.5 . . ?
H97F C97A H97E 109.5 . . ?
C95A C97A H97D 109.5 . . ?
H97F C97A H97D 109.5 . . ?
H97E C97A H97D 109.5 . . ?
C97A C95A C96A 112.9(15) . . ?
C97A C95A C91 113.9(12) . . ?
C96A C95A C91 103.6(12) . . ?
C97A C95A H95A 108.7 . . ?
C96A C95A H95A 108.7 . . ?
C91 C95A H95A 108.7 . . ?
C95A C96A H96F 109.5 . . ?
C95A C96A H96E 109.5 . . ?
H96F C96A H96E 109.5 . . ?
C95A C96A H96D 109.5 . . ?
H96F C96A H96D 109.5 . . ?
H96E C96A H96D 109.5 . . ?
C106 C111 C112 110.3(3) . . ?
C106 C111 C113 113.4(4) . . ?
C112 C111 C113 103.5(8) . . ?
C106 C111 H111 109.8 . . ?
C112 C111 H111 109.8 . . ?
C113 C111 H111 109.8 . . ?
C111 C113 H11G 109.5 . . ?
C111 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C111 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C106 C211 C112 110.3(3) . . ?
C106 C211 C213 108.9(5) . . ?
C112 C211 C213 121.9(5) . . ?
C106 C211 H211 104.7 . . ?
C112 C211 H211 104.7 . . ?
C213 C211 H211 104.7 . . ?
C211 C213 H21G 109.5 . . ?
C211 C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
C211 C213 H21I 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
C65 C64 C69 120 . . ?
C65 C64 K1 101.5(2) . . ?
C69 C64 K1 90.8(2) . . ?
C65 C64 H64 120 . . ?
C69 C64 H64 120 . . ?
K1 C64 H64 77.7 . . ?
C64 C65 C66 120 . . ?
C64 C65 H65 120 . . ?
C66 C65 H65 120 . . ?
C67 C66 C65 120 . . ?
C67 C66 H66 120 . . ?
C65 C66 H66 120 . . ?
C66 C67 C68 120 . . ?
C66 C67 H67 120 . . ?
C68 C67 H67 120 . . ?
C69 C68 C67 120 . . ?
C69 C68 H68 120 . . ?
C67 C68 H68 120 . . ?
C68 C69 C64 120 . . ?
C68 C69 H69 120 . . ?
C64 C69 H69 120 . . ?
C65A C64A C69A 120 . . ?
C65A C64A H64A 120 . . ?
C69A C64A H64A 120 . . ?
C64A C65A C66A 120 . . ?
C64A C65A H65A 120 . . ?
C66A C65A H65A 120 . . ?
C65A C66A C67A 120 . . ?
C65A C66A H66A 120 . . ?
C67A C66A H66A 120 . . ?
C68A C67A C66A 120 . . ?
C68A C67A H67A 120 . . ?
C66A C67A H67A 120 . . ?
C67A C68A C69A 120 . . ?
C67A C68A H68A 120 . . ?
C69A C68A H68A 120 . . ?
C68A C69A C64A 120 . . ?
C68A C69A H69A 120 . . ?
C64A C69A H69A 120 . . ?



# END of CIF

