#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:55:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178588 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/99/4069956.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4069956
loop_
_publ_author_name
'Pi, Chengfu'
'Wan, Li'
'Gu, Yingying'
'Wu, Haoyu'
'Wang, Chengxi'
'Zheng, Wenjun'
'Weng, Linhong'
'Chen, Zhenxia'
'Yang, Xiaodian'
'Wu, Limin'
_publ_section_title
;
 Synthesis of Potassium−Magnesium Ate Complexes with a Bulky
 Diamido Ligand
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              5281
_journal_paper_doi               10.1021/om900532v
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C55 H87 K2 Mg N4 Si2'
_chemical_formula_weight         962.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.883(2)
_cell_angle_beta                 100.717(2)
_cell_angle_gamma                93.795(2)
_cell_formula_units_Z            4
_cell_length_a                   13.0793(16)
_cell_length_b                   18.673(2)
_cell_length_c                   23.230(3)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.657
_cell_measurement_theta_min      2.301
_cell_volume                     5543.7(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29911
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_correction_T_min  0.9371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         21330
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0838P)²+1.8990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                15335
_reflns_number_total             21330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900532v_si_003.cif
_cod_data_source_block           090611pi_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5543.6(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mg1 Mg 0.78532(7) 0.81351(5) 0.78768(3) 0.02280(19) Uani 1 1 d .
Mg2 Mg 0.70099(6) 0.67920(4) 0.26041(3) 0.01989(18) Uani 1 1 d .
K1 K 0.58526(6) 1.01378(5) 0.78522(3) 0.0519(2) Uani 1 1 d .
K2 K 0.98234(6) 0.61195(5) 0.78421(3) 0.0490(2) Uani 1 1 d .
K3 K 0.70750(5) 0.70577(4) 0.46330(3) 0.03676(16) Uani 1 1 d .
K4 K 0.69971(5) 0.69165(4) 0.05853(3) 0.03750(16) Uani 1 1 d .
Si1 Si 0.69475(6) 0.77639(4) 0.66927(3) 0.02413(16) Uani 1 1 d .
Si2 Si 0.86156(6) 0.84655(4) 0.90822(3) 0.02828(17) Uani 1 1 d .
Si3 Si 0.91845(5) 0.66999(4) 0.28048(3) 0.02305(16) Uani 1 1 d .
Si4 Si 0.48658(6) 0.69553(4) 0.24115(3) 0.02852(18) Uani 1 1 d .
N1 N 0.66204(17) 0.83750(12) 0.71968(9) 0.0238(5) Uani 1 1 d .
N2 N 0.80084(17) 0.74514(12) 0.71220(9) 0.0243(5) Uani 1 1 d .
N3 N 0.87795(17) 0.77366(12) 0.86292(9) 0.0256(5) Uani 1 1 d .
N4 N 0.79147(17) 0.89524(11) 0.85717(9) 0.0248(5) Uani 1 1 d .
N5 N 0.82595(16) 0.65232(11) 0.21743(9) 0.0221(4) Uani 1 1 d .
N6 N 0.83726(16) 0.69256(11) 0.32756(9) 0.0229(4) Uani 1 1 d .
N7 N 0.57028(16) 0.67729(11) 0.30318(9) 0.0223(5) Uani 1 1 d .
N8 N 0.57177(16) 0.69789(12) 0.19300(9) 0.0230(5) Uani 1 1 d .
C1 C 0.5649(2) 0.86586(14) 0.71421(11) 0.0261(6) Uani 1 1 d .
C2 C 0.4904(2) 0.84291(16) 0.74884(12) 0.0319(6) Uani 1 1 d .
C3 C 0.3975(2) 0.87645(17) 0.74673(14) 0.0389(7) Uani 1 1 d .
H3 H 0.3519 0.8630 0.7722 0.047 Uiso 1 1 calc R
C4 C 0.3702(2) 0.92859(17) 0.70864(14) 0.0417(8) Uani 1 1 d .
H4 H 0.3063 0.9503 0.7075 0.050 Uiso 1 1 calc R
C5 C 0.4368(2) 0.94841(16) 0.67258(13) 0.0375(7) Uani 1 1 d .
H5 H 0.4169 0.9829 0.6452 0.045 Uiso 1 1 calc R
C6 C 0.5335(2) 0.91943(15) 0.67464(12) 0.0312(6) Uani 1 1 d .
C7 C 0.6039(3) 0.94939(16) 0.63483(13) 0.0393(7) Uani 1 1 d .
H7 H 0.6693 0.9237 0.6411 0.047 Uiso 1 1 calc R
C8 C 0.5526(3) 0.9359(2) 0.56984(14) 0.0574(10) Uani 1 1 d .
H8A H 0.5298 0.8847 0.5608 0.086 Uiso 1 1 calc R
H8B H 0.6030 0.9500 0.5455 0.086 Uiso 1 1 calc R
H8C H 0.4920 0.9645 0.5617 0.086 Uiso 1 1 calc R
C9 C 0.6347(3) 1.03037(18) 0.65007(18) 0.0602(11) Uani 1 1 d .
H9A H 0.5717 1.0567 0.6450 0.090 Uiso 1 1 calc R
H9B H 0.6802 1.0476 0.6240 0.090 Uiso 1 1 calc R
H9C H 0.6718 1.0384 0.6910 0.090 Uiso 1 1 calc R
C10 C 0.5068(2) 0.78023(16) 0.78672(13) 0.0347(7) Uani 1 1 d .
H10 H 0.5701 0.7574 0.7783 0.042 Uiso 1 1 calc R
C11 C 0.5264(3) 0.80312(19) 0.85223(14) 0.0462(8) Uani 1 1 d .
H11A H 0.5913 0.8344 0.8631 0.069 Uiso 1 1 calc R
H11B H 0.5323 0.7603 0.8745 0.069 Uiso 1 1 calc R
H11C H 0.4681 0.8294 0.8613 0.069 Uiso 1 1 calc R
C12 C 0.4131(3) 0.72225(19) 0.77093(16) 0.0484(8) Uani 1 1 d .
H12A H 0.3506 0.7423 0.7809 0.073 Uiso 1 1 calc R
H12B H 0.4289 0.6803 0.7932 0.073 Uiso 1 1 calc R
H12C H 0.4007 0.7076 0.7287 0.073 Uiso 1 1 calc R
C13 C 0.8785(2) 0.70889(15) 0.69208(11) 0.0265(6) Uani 1 1 d .
C14 C 0.8622(2) 0.63564(15) 0.66596(11) 0.0292(6) Uani 1 1 d .
C15 C 0.9455(2) 0.60076(16) 0.65032(12) 0.0340(7) Uani 1 1 d .
H15 H 0.9326 0.5530 0.6324 0.041 Uiso 1 1 calc R
C16 C 1.0453(3) 0.63292(18) 0.65988(14) 0.0425(8) Uani 1 1 d .
H16 H 1.1011 0.6072 0.6504 0.051 Uiso 1 1 calc R
C17 C 1.0627(2) 0.70335(18) 0.68359(14) 0.0411(7) Uani 1 1 d .
H17 H 1.1315 0.7261 0.6904 0.049 Uiso 1 1 calc R
C18 C 0.9818(2) 0.74233(16) 0.69789(12) 0.0337(6) Uani 1 1 d .
C19 C 1.0071(2) 0.82246(17) 0.71648(13) 0.0365(7) Uani 1 1 d .
H19 H 0.9401 0.8442 0.7192 0.044 Uiso 1 1 calc R
C20 C 1.0792(3) 0.8366(2) 0.77557(15) 0.0530(9) Uani 1 1 d .
H20A H 1.0453 0.8167 0.8059 0.079 Uiso 1 1 calc R
H20B H 1.0949 0.8886 0.7847 0.079 Uiso 1 1 calc R
H20C H 1.1441 0.8136 0.7745 0.079 Uiso 1 1 calc R
C21 C 1.0584(3) 0.8622(2) 0.66981(15) 0.0530(9) Uani 1 1 d .
H21A H 1.0680 0.9141 0.6812 0.080 Uiso 1 1 calc R
H21B H 1.0128 0.8535 0.6311 0.080 Uiso 1 1 calc R
H21C H 1.1263 0.8438 0.6681 0.080 Uiso 1 1 calc R
C22 C 0.7557(2) 0.59278(15) 0.65375(12) 0.0316(6) Uani 1 1 d .
H22 H 0.7056 0.6222 0.6707 0.038 Uiso 1 1 calc R
C23 C 0.7145(3) 0.57829(18) 0.58775(14) 0.0443(8) Uani 1 1 d .
H23A H 0.7126 0.6240 0.5693 0.066 Uiso 1 1 calc R
H23B H 0.6439 0.5542 0.5810 0.066 Uiso 1 1 calc R
H23C H 0.7605 0.5473 0.5706 0.066 Uiso 1 1 calc R
C24 C 0.7575(3) 0.52023(17) 0.68140(16) 0.0466(8) Uani 1 1 d .
H24A H 0.8060 0.4904 0.6653 0.070 Uiso 1 1 calc R
H24B H 0.6873 0.4954 0.6724 0.070 Uiso 1 1 calc R
H24C H 0.7803 0.5286 0.7241 0.070 Uiso 1 1 calc R
C25 C 0.5723(2) 0.71648(17) 0.63819(14) 0.0379(7) Uani 1 1 d .
H25A H 0.5520 0.6889 0.6692 0.057 Uiso 1 1 calc R
H25B H 0.5855 0.6833 0.6063 0.057 Uiso 1 1 calc R
H25C H 0.5160 0.7462 0.6228 0.057 Uiso 1 1 calc R
C26 C 0.7414(3) 0.80702(17) 0.60151(12) 0.0380(7) Uani 1 1 d .
H26A H 0.6811 0.8169 0.5720 0.057 Uiso 1 1 calc R
H26B H 0.7787 0.7691 0.5853 0.057 Uiso 1 1 calc R
H26C H 0.7883 0.8509 0.6123 0.057 Uiso 1 1 calc R
C27 C 0.9077(2) 0.70731(15) 0.88086(11) 0.0277(6) Uani 1 1 d .
C28 C 0.8321(2) 0.64651(15) 0.87535(12) 0.0319(6) Uani 1 1 d .
C29 C 0.8635(3) 0.57822(17) 0.88757(14) 0.0401(7) Uani 1 1 d .
H29 H 0.8124 0.5384 0.8811 0.048 Uiso 1 1 calc R
C30 C 0.9664(3) 0.56678(18) 0.90877(14) 0.0432(8) Uani 1 1 d .
H30 H 0.9864 0.5199 0.9166 0.052 Uiso 1 1 calc R
C31 C 1.0395(2) 0.62525(17) 0.91823(13) 0.0395(7) Uani 1 1 d .
H31 H 1.1099 0.6181 0.9344 0.047 Uiso 1 1 calc R
C32 C 1.0140(2) 0.69449(16) 0.90489(12) 0.0305(6) Uani 1 1 d .
C33 C 1.1016(2) 0.75393(17) 0.91590(13) 0.0358(7) Uani 1 1 d .
H33 H 1.0730 0.7981 0.8993 0.043 Uiso 1 1 calc R
C34 C 1.1438(3) 0.7720(2) 0.98202(14) 0.0498(8) Uani 1 1 d .
H34A H 1.0870 0.7867 1.0012 0.075 Uiso 1 1 calc R
H34B H 1.1989 0.8114 0.9876 0.075 Uiso 1 1 calc R
H34C H 1.1723 0.7295 0.9994 0.075 Uiso 1 1 calc R
C35 C 1.1944(3) 0.7360(2) 0.88668(17) 0.0550(9) Uani 1 1 d .
H35A H 1.2281 0.6957 0.9050 0.082 Uiso 1 1 calc R
H35B H 1.2449 0.7782 0.8918 0.082 Uiso 1 1 calc R
H35C H 1.1692 0.7227 0.8446 0.082 Uiso 1 1 calc R
C36 C 0.7158(2) 0.65519(16) 0.85842(12) 0.0324(6) Uani 1 1 d .
H36 H 0.7067 0.7080 0.8585 0.039 Uiso 1 1 calc R
C37 C 0.6691(3) 0.62138(18) 0.79765(14) 0.0424(7) Uani 1 1 d .
H37A H 0.7058 0.6426 0.7690 0.064 Uiso 1 1 calc R
H37B H 0.5950 0.6302 0.7882 0.064 Uiso 1 1 calc R
H37C H 0.6761 0.5694 0.7963 0.064 Uiso 1 1 calc R
C38 C 0.6556(3) 0.6247(2) 0.90404(15) 0.0483(8) Uani 1 1 d .
H38A H 0.5853 0.6414 0.8978 0.072 Uiso 1 1 calc R
H38B H 0.6928 0.6413 0.9438 0.072 Uiso 1 1 calc R
H38C H 0.6507 0.5719 0.8993 0.072 Uiso 1 1 calc R
C39 C 0.7844(2) 0.96919(14) 0.86151(11) 0.0262(6) Uani 1 1 d .
C40 C 0.7270(2) 1.00504(15) 0.90078(11) 0.0297(6) Uani 1 1 d .
C41 C 0.7165(2) 1.07917(15) 0.90038(12) 0.0325(6) Uani 1 1 d .
H41 H 0.6788 1.1015 0.9269 0.039 Uiso 1 1 calc R
C42 C 0.7594(2) 1.12071(16) 0.86256(12) 0.0343(6) Uani 1 1 d .
H42 H 0.7497 1.1706 0.8619 0.041 Uiso 1 1 calc R
C43 C 0.8168(2) 1.08770(16) 0.82571(13) 0.0354(7) Uani 1 1 d .
H43 H 0.8461 1.1158 0.7994 0.042 Uiso 1 1 calc R
C44 C 0.8332(2) 1.01486(15) 0.82563(12) 0.0299(6) Uani 1 1 d .
C45 C 0.9130(2) 0.98719(17) 0.79144(13) 0.0378(7) Uani 1 1 d .
H45 H 0.9192 0.9352 0.7982 0.045 Uiso 1 1 calc R
C46 C 0.8823(3) 0.9928(2) 0.72549(15) 0.0573(10) Uani 1 1 d .
H46A H 0.8180 0.9621 0.7100 0.086 Uiso 1 1 calc R
H46B H 0.9384 0.9770 0.7062 0.086 Uiso 1 1 calc R
H46C H 0.8708 1.0429 0.7179 0.086 Uiso 1 1 calc R
C47 C 1.0201(3) 1.0280(2) 0.8152(2) 0.0664(12) Uani 1 1 d .
H47A H 1.0159 1.0792 0.8092 0.100 Uiso 1 1 calc R
H47B H 1.0720 1.0085 0.7943 0.100 Uiso 1 1 calc R
H47C H 1.0407 1.0222 0.8573 0.100 Uiso 1 1 calc R
C48 C 0.6757(3) 0.96532(16) 0.94400(13) 0.0378(7) Uani 1 1 d .
H48 H 0.6859 0.9130 0.9376 0.045 Uiso 1 1 calc R
C49 C 0.5577(3) 0.97335(18) 0.93428(18) 0.0558(10) Uani 1 1 d .
H49A H 0.5456 1.0242 0.9412 0.084 Uiso 1 1 calc R
H49B H 0.5268 0.9450 0.9616 0.084 Uiso 1 1 calc R
H49C H 0.5255 0.9560 0.8938 0.084 Uiso 1 1 calc R
C50 C 0.7285(4) 0.99099(19) 1.00760(14) 0.0576(10) Uani 1 1 d .
H50A H 0.8032 0.9841 1.0132 0.086 Uiso 1 1 calc R
H50B H 0.6968 0.9630 1.0349 0.086 Uiso 1 1 calc R
H50C H 0.7190 1.0422 1.0152 0.086 Uiso 1 1 calc R
C51 C 0.7963(3) 0.80862(18) 0.96800(12) 0.0428(8) Uani 1 1 d .
H51A H 0.8029 0.8452 1.0011 0.064 Uiso 1 1 calc R
H51B H 0.8303 0.7660 0.9816 0.064 Uiso 1 1 calc R
H51C H 0.7222 0.7952 0.9520 0.064 Uiso 1 1 calc R
C52 C 0.9778(3) 0.90642(19) 0.94863(16) 0.0509(9) Uani 1 1 d .
H52A H 1.0283 0.9134 0.9228 0.076 Uiso 1 1 calc R
H52B H 1.0107 0.8839 0.9835 0.076 Uiso 1 1 calc R
H52C H 0.9550 0.9532 0.9606 0.076 Uiso 1 1 calc R
C53 C 0.83113(19) 0.61751(14) 0.16376(11) 0.0230(5) Uani 1 1 d .
C54 C 0.7662(2) 0.55301(15) 0.14242(12) 0.0292(6) Uani 1 1 d .
C55 C 0.7608(2) 0.52268(17) 0.08513(13) 0.0376(7) Uani 1 1 d .
H55 H 0.7135 0.4817 0.0712 0.045 Uiso 1 1 calc R
C56 C 0.8219(2) 0.55031(17) 0.04796(13) 0.0391(7) Uani 1 1 d .
H56 H 0.8158 0.5297 0.0088 0.047 Uiso 1 1 calc R
C57 C 0.8922(2) 0.60887(16) 0.06955(12) 0.0334(7) Uani 1 1 d .
H57 H 0.9377 0.6265 0.0453 0.040 Uiso 1 1 calc R
C58 C 0.8988(2) 0.64304(15) 0.12561(11) 0.0262(6) Uani 1 1 d .
C59 C 0.9803(2) 0.70603(16) 0.14507(12) 0.0321(6) Uani 1 1 d .
H59 H 0.9674 0.7294 0.1828 0.039 Uiso 1 1 calc R
C60 C 1.0899(2) 0.6796(2) 0.15665(15) 0.0471(8) Uani 1 1 d .
H60A H 1.0930 0.6426 0.1847 0.071 Uiso 1 1 calc R
H60B H 1.1409 0.7201 0.1730 0.071 Uiso 1 1 calc R
H60C H 1.1061 0.6593 0.1197 0.071 Uiso 1 1 calc R
C61 C 0.9751(3) 0.76336(18) 0.10015(13) 0.0441(8) Uani 1 1 d .
H61A H 0.9853 0.7413 0.0624 0.066 Uiso 1 1 calc R
H61B H 1.0299 0.8022 0.1145 0.066 Uiso 1 1 calc R
H61C H 0.9066 0.7831 0.0951 0.066 Uiso 1 1 calc R
C62 C 0.7124(2) 0.51079(16) 0.18404(14) 0.0368(7) Uani 1 1 d .
H62 H 0.7137 0.5439 0.2199 0.044 Uiso 1 1 calc R
C63 C 0.7766(3) 0.4481(2) 0.20369(18) 0.0566(10) Uani 1 1 d D
H63A H 0.742(3) 0.4177(19) 0.2281(17) 0.085 Uiso 1 1 d D
H63B H 0.775(4) 0.4145(18) 0.1698(12) 0.085 Uiso 1 1 d D
H63C H 0.8486(14) 0.464(2) 0.2211(17) 0.085 Uiso 1 1 d D
C64 C 0.6007(3) 0.4833(3) 0.1616(2) 0.0759(14) Uani 1 1 d .
H64A H 0.5585 0.5240 0.1525 0.114 Uiso 1 1 calc R
H64B H 0.5747 0.4569 0.1917 0.114 Uiso 1 1 calc R
H64C H 0.5960 0.4511 0.1260 0.114 Uiso 1 1 calc R
C65 C 0.8676(2) 0.72997(15) 0.38259(11) 0.0265(6) Uani 1 1 d .
C66 C 0.9220(2) 0.69805(17) 0.43306(11) 0.0322(6) Uani 1 1 d .
C67 C 0.9448(2) 0.73691(19) 0.48818(12) 0.0395(7) Uani 1 1 d .
H67 H 0.9817 0.7151 0.5207 0.047 Uiso 1 1 calc R
C68 C 0.9158(3) 0.80504(19) 0.49686(13) 0.0449(8) Uani 1 1 d .
H68 H 0.9295 0.8294 0.5351 0.054 Uiso 1 1 calc R
C69 C 0.8658(3) 0.83827(18) 0.44882(13) 0.0420(8) Uani 1 1 d .
H69 H 0.8466 0.8860 0.4545 0.050 Uiso 1 1 calc R
C70 C 0.8432(2) 0.80315(15) 0.39240(11) 0.0312(6) Uani 1 1 d .
C71 C 0.7977(2) 0.84677(15) 0.34212(12) 0.0347(7) Uani 1 1 d .
H71 H 0.7915 0.8158 0.3046 0.042 Uiso 1 1 calc R
C72 C 0.6895(3) 0.86820(18) 0.34676(14) 0.0442(8) Uani 1 1 d .
H72A H 0.6428 0.8248 0.3463 0.066 Uiso 1 1 calc R
H72B H 0.6627 0.8956 0.3134 0.066 Uiso 1 1 calc R
H72C H 0.6932 0.8980 0.3836 0.066 Uiso 1 1 calc R
C73 C 0.8713(3) 0.91403(18) 0.33902(15) 0.0530(9) Uani 1 1 d .
H73A H 0.8717 0.9483 0.3730 0.079 Uiso 1 1 calc R
H73B H 0.8468 0.9368 0.3027 0.079 Uiso 1 1 calc R
H73C H 0.9422 0.8997 0.3394 0.079 Uiso 1 1 calc R
C74 C 0.9556(2) 0.62230(18) 0.42943(13) 0.0417(8) Uani 1 1 d .
H74 H 0.9288 0.6003 0.3885 0.050 Uiso 1 1 calc R
C75 C 0.9109(3) 0.5751(2) 0.47184(15) 0.0602(10) Uani 1 1 d .
H75A H 0.9386 0.5945 0.5124 0.090 Uiso 1 1 calc R
H75B H 0.9309 0.5259 0.4663 0.090 Uiso 1 1 calc R
H75C H 0.8346 0.5749 0.4639 0.090 Uiso 1 1 calc R
C76 C 1.0750(3) 0.6215(3) 0.44187(17) 0.0667(12) Uani 1 1 d .
H76A H 1.1047 0.6546 0.4172 0.100 Uiso 1 1 calc R
H76B H 1.0940 0.5727 0.4330 0.100 Uiso 1 1 calc R
H76C H 1.1024 0.6368 0.4834 0.100 Uiso 1 1 calc R
C77 C 0.9930(2) 0.58647(17) 0.28873(13) 0.0396(7) Uani 1 1 d .
H77A H 1.0559 0.5969 0.3193 0.059 Uiso 1 1 calc R
H77B H 1.0130 0.5718 0.2513 0.059 Uiso 1 1 calc R
H77C H 0.9486 0.5474 0.2999 0.059 Uiso 1 1 calc R
C78 C 1.0243(2) 0.74680(17) 0.29066(13) 0.0375(7) Uani 1 1 d .
H78A H 0.9946 0.7895 0.2741 0.056 Uiso 1 1 calc R
H78B H 1.0803 0.7328 0.2705 0.056 Uiso 1 1 calc R
H78C H 1.0526 0.7578 0.3327 0.056 Uiso 1 1 calc R
C79 C 0.54491(19) 0.64963(14) 0.35341(10) 0.0223(5) Uani 1 1 d .
C80 C 0.5762(2) 0.58033(14) 0.36984(11) 0.0269(6) Uani 1 1 d .
C81 C 0.5611(2) 0.55553(15) 0.42330(12) 0.0318(6) Uani 1 1 d .
H81 H 0.5876 0.5113 0.4344 0.038 Uiso 1 1 calc R
C82 C 0.5087(2) 0.59328(16) 0.46071(12) 0.0332(6) Uani 1 1 d .
H82 H 0.4982 0.5752 0.4966 0.040 Uiso 1 1 calc R
C83 C 0.4721(2) 0.65797(16) 0.44401(12) 0.0313(6) Uani 1 1 d .
H83 H 0.4336 0.6835 0.4684 0.038 Uiso 1 1 calc R
C84 C 0.4897(2) 0.68746(14) 0.39235(11) 0.0256(6) Uani 1 1 d .
C85 C 0.4488(2) 0.76057(15) 0.38116(12) 0.0318(6) Uani 1 1 d .
H85 H 0.4740 0.7776 0.3460 0.038 Uiso 1 1 calc R
C86 C 0.3292(3) 0.75530(19) 0.36749(14) 0.0445(8) Uani 1 1 d .
H86A H 0.3036 0.7188 0.3347 0.067 Uiso 1 1 calc R
H86B H 0.3051 0.8021 0.3568 0.067 Uiso 1 1 calc R
H86C H 0.3025 0.7416 0.4023 0.067 Uiso 1 1 calc R
C87 C 0.4906(3) 0.81648(16) 0.43328(13) 0.0436(8) Uani 1 1 d .
H87A H 0.4685 0.8003 0.4687 0.065 Uiso 1 1 calc R
H87B H 0.4629 0.8629 0.4246 0.065 Uiso 1 1 calc R
H87C H 0.5670 0.8219 0.4398 0.065 Uiso 1 1 calc R
C88 C 0.6182(2) 0.52884(15) 0.32794(12) 0.0310(6) Uani 1 1 d .
H88 H 0.6165 0.5516 0.2901 0.037 Uiso 1 1 calc R
C89 C 0.7264(3) 0.5117(3) 0.35005(18) 0.0715(13) Uani 1 1 d .
H89A H 0.7711 0.5565 0.3616 0.107 Uiso 1 1 calc R
H89B H 0.7518 0.4838 0.3190 0.107 Uiso 1 1 calc R
H89C H 0.7280 0.4834 0.3842 0.107 Uiso 1 1 calc R
C90 C 0.5467(4) 0.4578(2) 0.3153(2) 0.0719(12) Uani 1 1 d .
H90A H 0.5663 0.4282 0.2832 0.108 Uiso 1 1 calc R
H90B H 0.4738 0.4689 0.3039 0.108 Uiso 1 1 calc R
H90C H 0.5546 0.4314 0.3507 0.108 Uiso 1 1 calc R
C91 C 0.5499(2) 0.72905(15) 0.13950(11) 0.0251(6) Uani 1 1 d .
C92 C 0.5967(2) 0.79854(15) 0.13237(12) 0.0291(6) Uani 1 1 d .
C93 C 0.5779(3) 0.82802(17) 0.07789(13) 0.0378(7) Uani 1 1 d .
H93 H 0.6114 0.8737 0.0742 0.045 Uiso 1 1 calc R
C94 C 0.5124(3) 0.79282(17) 0.02953(13) 0.0401(7) Uani 1 1 d .
H94 H 0.5009 0.8137 -0.0071 0.048 Uiso 1 1 calc R
C95 C 0.4640(2) 0.72659(17) 0.03534(12) 0.0361(7) Uani 1 1 d .
H95 H 0.4177 0.7024 0.0023 0.043 Uiso 1 1 calc R
C96 C 0.4811(2) 0.69371(15) 0.08850(11) 0.0270(6) Uani 1 1 d .
C97 C 0.4271(2) 0.61957(15) 0.08794(11) 0.0293(6) Uani 1 1 d .
H97 H 0.4467 0.6026 0.1281 0.035 Uiso 1 1 calc R
C98 C 0.4626(3) 0.56577(17) 0.04443(13) 0.0402(7) Uani 1 1 d .
H98A H 0.4462 0.5820 0.0048 0.060 Uiso 1 1 calc R
H98B H 0.4263 0.5183 0.0451 0.060 Uiso 1 1 calc R
H98C H 0.5381 0.5626 0.0556 0.060 Uiso 1 1 calc R
C99 C 0.3076(2) 0.61991(19) 0.07340(14) 0.0423(8) Uani 1 1 d .
H99A H 0.2854 0.6578 0.0986 0.063 Uiso 1 1 calc R
H99B H 0.2757 0.5731 0.0803 0.063 Uiso 1 1 calc R
H99C H 0.2855 0.6291 0.0321 0.063 Uiso 1 1 calc R
C100 C 0.6695(3) 0.84180(15) 0.18266(12) 0.0346(7) Uani 1 1 d .
H100 H 0.6551 0.8238 0.2202 0.041 Uiso 1 1 calc R
C101 C 0.7822(3) 0.83041(18) 0.17979(14) 0.0424(8) Uani 1 1 d .
H10A H 0.7925 0.7789 0.1799 0.064 Uiso 1 1 calc R
H10B H 0.8282 0.8565 0.2140 0.064 Uiso 1 1 calc R
H10C H 0.7988 0.8485 0.1437 0.064 Uiso 1 1 calc R
C102 C 0.6547(4) 0.9227(2) 0.18469(18) 0.0740(13) Uani 1 1 d .
H10D H 0.6786 0.9431 0.1513 0.111 Uiso 1 1 calc R
H10E H 0.6954 0.9466 0.2215 0.111 Uiso 1 1 calc R
H10F H 0.5806 0.9299 0.1826 0.111 Uiso 1 1 calc R
C103 C 0.4259(3) 0.7855(2) 0.23729(14) 0.0608(12) Uani 1 1 d .
H10G H 0.3648 0.7835 0.2562 0.091 Uiso 1 1 calc R
H10H H 0.4044 0.7953 0.1961 0.091 Uiso 1 1 calc R
H10I H 0.4772 0.8238 0.2577 0.091 Uiso 1 1 calc R
C104 C 0.3739(2) 0.6255(2) 0.22852(14) 0.0538(10) Uani 1 1 d .
H10J H 0.3981 0.5784 0.2189 0.081 Uiso 1 1 calc R
H10K H 0.3205 0.6375 0.1959 0.081 Uiso 1 1 calc R
H10L H 0.3442 0.6239 0.2642 0.081 Uiso 1 1 calc R
C105 C 0.1379(5) 0.9910(3) 0.4442(3) 0.1002(18) Uani 1 1 d .
H10M H 0.2041 1.0189 0.4443 0.150 Uiso 1 1 calc R
H10N H 0.0826 1.0239 0.4450 0.150 Uiso 1 1 calc R
H10O H 0.1200 0.9579 0.4086 0.150 Uiso 1 1 calc R
C106 C 0.1475(6) 0.9526(3) 0.4927(3) 0.123(2) Uani 1 1 d .
H10P H 0.0768 0.9363 0.4985 0.147 Uiso 1 1 calc R
H10Q H 0.1813 0.9849 0.5275 0.147 Uiso 1 1 calc R
C107 C 0.2079(5) 0.8897(3) 0.4895(3) 0.116(3) Uani 1 1 d .
H10R H 0.1749 0.8582 0.4540 0.139 Uiso 1 1 calc R
H10S H 0.2788 0.9063 0.4843 0.139 Uiso 1 1 calc R
C108 C 0.2177(4) 0.8468(3) 0.5402(2) 0.0933(17) Uani 1 1 d .
H10T H 0.2501 0.8794 0.5752 0.112 Uiso 1 1 calc R
H10U H 0.1460 0.8319 0.5452 0.112 Uiso 1 1 calc R
C109 C 0.2748(5) 0.7831(3) 0.5420(3) 0.110(2) Uani 1 1 d .
H10V H 0.3485 0.7999 0.5429 0.132 Uiso 1 1 calc R
H10W H 0.2498 0.7550 0.5037 0.132 Uiso 1 1 calc R
C110 C 0.2770(4) 0.7282(4) 0.5897(2) 0.134(3) Uani 1 1 d .
H11D H 0.3199 0.7495 0.6268 0.201 Uiso 1 1 calc R
H11E H 0.3068 0.6844 0.5769 0.201 Uiso 1 1 calc R
H11F H 0.2057 0.7160 0.5955 0.201 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Mg1 N4 105.50(9) . .
N1 Mg1 N3 165.45(9) . .
N4 Mg1 N3 75.07(9) . .
N1 Mg1 N2 75.06(8) . .
N4 Mg1 N2 168.89(9) . .
N3 Mg1 N2 107.27(9) . .
N6 Mg2 N7 106.93(8) . .
N6 Mg2 N5 74.84(8) . .
N7 Mg2 N5 165.54(9) . .
N6 Mg2 N8 163.85(9) . .
N7 Mg2 N8 75.50(8) . .
N5 Mg2 N8 106.94(8) . .
C6 K1 C40 134.05(8) . .
C6 K1 C41 157.03(8) . .
C40 K1 C41 26.92(8) . .
C6 K1 C39 109.67(8) . .
C40 K1 C39 27.56(7) . .
C41 K1 C39 47.88(7) . .
C6 K1 C5 26.78(7) . .
C40 K1 C5 153.59(8) . .
C41 K1 C5 175.53(8) . .
C39 K1 C5 135.01(8) . .
C6 K1 C1 27.30(7) . .
C40 K1 C1 108.65(8) . .
C41 K1 C1 134.99(8) . .
C39 K1 C1 88.37(7) . .
C5 K1 C1 47.06(7) . .
C6 K1 C42 143.56(8) . .
C40 K1 C42 46.78(7) . .
C41 K1 C42 25.85(7) . .
C39 K1 C42 55.17(8) . .
C5 K1 C42 156.94(9) . .
C1 K1 C42 138.92(8) . .
C6 K1 C43 118.96(8) . .
C40 K1 C43 53.24(7) . .
C41 K1 C43 44.70(8) . .
C39 K1 C43 46.17(7) . .
C5 K1 C43 139.55(8) . .
C1 K1 C43 115.79(8) . .
C42 K1 C43 25.21(7) . .
C6 K1 C44 105.18(8) . .
C40 K1 C44 46.16(7) . .
C41 K1 C44 52.94(7) . .
C39 K1 C44 26.31(7) . .
C5 K1 C44 131.38(8) . .
C1 K1 C44 93.80(7) . .
C42 K1 C44 45.12(7) . .
C43 K1 C44 25.14(7) . .
C6 K1 C4 45.34(8) . .
C40 K1 C4 137.95(9) . .
C41 K1 C4 151.34(8) . .
C39 K1 C4 135.37(8) . .
C5 K1 C4 24.55(8) . .
C1 K1 C4 53.20(7) . .
C42 K1 C4 167.85(8) . .
C43 K1 C4 163.77(8) . .
C44 K1 C4 146.97(8) . .
C6 K1 C2 44.95(7) . .
C40 K1 C2 102.67(8) . .
C41 K1 C2 128.46(8) . .
C39 K1 C2 92.44(7) . .
C5 K1 C2 51.06(8) . .
C1 K1 C2 25.44(7) . .
C42 K1 C2 147.30(8) . .
C43 K1 C2 132.73(7) . .
C44 K1 C2 107.76(7) . .
C4 K1 C2 43.01(7) . .
C6 K1 C3 51.43(8) . .
C40 K1 C3 114.91(8) . .
C41 K1 C3 134.69(8) . .
C39 K1 C3 112.94(8) . .
C5 K1 C3 42.60(8) . .
C1 K1 C3 44.41(7) . .
C42 K1 C3 160.46(8) . .
C43 K1 C3 156.56(8) . .
C44 K1 C3 131.44(8) . .
C4 K1 C3 23.83(8) . .
C2 K1 C3 24.00(7) . .
C14 K2 C15 26.79(7) . .
C14 K2 C32 133.83(8) . .
C15 K2 C32 153.64(8) . .
C14 K2 C31 157.06(8) . .
C15 K2 C31 175.00(9) . .
C32 K2 C31 26.47(8) . .
C14 K2 C13 27.53(7) . .
C15 K2 C13 47.43(7) . .
C32 K2 C13 108.19(7) . .
C31 K2 C13 134.28(8) . .
C14 K2 C30 145.02(9) . .
C15 K2 C30 157.48(10) . .
C32 K2 C30 46.60(8) . .
C31 K2 C30 25.88(9) . .
C13 K2 C30 139.91(8) . .
C14 K2 C27 110.30(7) . .
C15 K2 C27 135.83(7) . .
C32 K2 C27 27.02(7) . .
C31 K2 C27 47.03(7) . .
C13 K2 C27 88.91(7) . .
C30 K2 C27 54.88(8) . .
C14 K2 C29 120.12(8) . .
C15 K2 C29 140.12(9) . .
C32 K2 C29 53.21(8) . .
C31 K2 C29 44.73(9) . .
C13 K2 C29 117.06(7) . .
C30 K2 C29 25.38(8) . .
C27 K2 C29 46.19(8) . .
C14 K2 C16 46.24(8) . .
C15 K2 C16 25.29(9) . .
C32 K2 C16 137.99(9) . .
C31 K2 C16 149.89(9) . .
C13 K2 C16 54.36(7) . .
C30 K2 C16 165.72(8) . .
C27 K2 C16 136.92(8) . .
C29 K2 C16 165.36(9) . .
C14 K2 C28 106.10(7) . .
C15 K2 C28 132.16(8) . .
C32 K2 C28 45.83(8) . .
C31 K2 C28 52.54(8) . .
C13 K2 C28 94.74(7) . .
C30 K2 C28 45.20(8) . .
C27 K2 C28 26.25(7) . .
C29 K2 C28 25.29(7) . .
C16 K2 C28 149.08(8) . .
C14 K2 C18 45.68(8) . .
C15 K2 C18 52.01(8) . .
C32 K2 C18 101.81(8) . .
C31 K2 C18 126.84(9) . .
C13 K2 C18 25.88(7) . .
C30 K2 C18 146.98(8) . .
C27 K2 C18 92.78(7) . .
C29 K2 C18 133.82(8) . .
C16 K2 C18 44.25(7) . .
C28 K2 C18 108.62(7) . .
C14 K2 C17 52.60(8) . .
C15 K2 C17 43.75(9) . .
C32 K2 C17 114.20(9) . .
C31 K2 C17 132.72(9) . .
C13 K2 C17 45.50(7) . .
C30 K2 C17 158.60(10) . .
C27 K2 C17 113.71(8) . .
C29 K2 C17 158.21(8) . .
C16 K2 C17 24.60(8) . .
C28 K2 C17 132.93(8) . .
C18 K2 C17 24.76(7) . .
C84 K3 C66 133.91(7) . .
C84 K3 C67 157.54(7) . .
C66 K3 C67 26.59(8) . .
C84 K3 C79 27.32(6) . .
C66 K3 C79 107.95(7) . .
C67 K3 C79 134.09(7) . .
C84 K3 C83 26.61(7) . .
C66 K3 C83 152.24(8) . .
C67 K3 C83 173.58(9) . .
C79 K3 C83 47.16(6) . .
C84 K3 C65 110.46(7) . .
C66 K3 C65 27.24(7) . .
C67 K3 C65 47.25(7) . .
C79 K3 C65 88.39(7) . .
C83 K3 C65 135.34(7) . .
C84 K3 C68 146.07(9) . .
C66 K3 C68 46.25(8) . .
C67 K3 C68 25.42(9) . .
C79 K3 C68 139.26(7) . .
C83 K3 C68 159.68(9) . .
C65 K3 C68 54.67(7) . .
C84 K3 C69 121.10(8) . .
C66 K3 C69 53.09(9) . .
C67 K3 C69 44.51(9) . .
C79 K3 C69 116.54(7) . .
C83 K3 C69 141.90(9) . .
C65 K3 C69 46.05(7) . .
C68 K3 C69 25.36(8) . .
C84 K3 C70 106.62(7) . .
C66 K3 C70 46.09(8) . .
C67 K3 C70 52.73(8) . .
C79 K3 C70 94.13(7) . .
C83 K3 C70 132.78(8) . .
C65 K3 C70 26.33(7) . .
C68 K3 C70 45.18(7) . .
C69 K3 C70 25.22(7) . .
C84 K3 C82 46.05(7) . .
C66 K3 C82 135.85(8) . .
C67 K3 C82 148.46(9) . .
C79 K3 C82 54.29(7) . .
C83 K3 C82 25.18(7) . .
C65 K3 C82 135.16(7) . .
C68 K3 C82 166.22(8) . .
C69 K3 C82 166.78(9) . .
C70 K3 C82 148.41(7) . .
C84 K3 C80 45.69(7) . .
C66 K3 C80 100.33(7) . .
C67 K3 C80 125.64(8) . .
C79 K3 C80 26.10(7) . .
C83 K3 C80 51.94(7) . .
C65 K3 C80 91.10(7) . .
C68 K3 C80 145.05(7) . .
C69 K3 C80 132.27(7) . .
C70 K3 C80 107.10(7) . .
C82 K3 C80 44.29(6) . .
C84 K3 C81 52.55(7) . .
C66 K3 C81 112.11(8) . .
C67 K3 C81 131.14(9) . .
C79 K3 C81 45.61(7) . .
C83 K3 C81 43.70(7) . .
C65 K3 C81 111.64(7) . .
C68 K3 C81 156.54(9) . .
C69 K3 C81 156.36(7) . .
C70 K3 C81 131.23(7) . .
C82 K3 C81 24.68(7) . .
C80 K3 C81 24.78(6) . .
C58 K4 C57 26.79(7) . .
C58 K4 C91 111.49(7) . .
C57 K4 C91 134.65(7) . .
C58 K4 C96 130.98(7) . .
C57 K4 C96 144.00(8) . .
C91 K4 C96 27.23(7) . .
C58 K4 C92 113.01(8) . .
C57 K4 C92 139.76(8) . .
C91 K4 C92 27.03(7) . .
C96 K4 C92 46.62(8) . .
C58 K4 C93 131.78(8) . .
C57 K4 C93 154.29(9) . .
C91 K4 C93 46.90(7) . .
C96 K4 C93 53.19(8) . .
C92 K4 C93 25.99(7) . .
C58 K4 C95 156.94(7) . .
C57 K4 C95 161.15(9) . .
C91 K4 C95 46.94(7) . .
C96 K4 C95 26.05(6) . .
C92 K4 C95 52.97(8) . .
C93 K4 C95 44.23(9) . .
C58 K4 C53 26.90(6) . .
C57 K4 C53 46.83(6) . .
C91 K4 C53 87.90(6) . .
C96 K4 C53 104.26(7) . .
C92 K4 C53 97.90(7) . .
C93 K4 C53 122.81(7) . .
C95 K4 C53 130.32(7) . .
C58 K4 C94 156.85(8) . .
C57 K4 C94 169.97(8) . .
C91 K4 C94 54.66(7) . .
C96 K4 C94 45.69(7) . .
C92 K4 C94 45.53(8) . .
C93 K4 C94 25.09(8) . .
C95 K4 C94 25.09(8) . .
C53 K4 C94 141.82(7) . .
C58 K4 C56 46.16(8) . .
C57 K4 C56 25.53(8) . .
C91 K4 C56 129.35(8) . .
C96 K4 C56 124.57(8) . .
C92 K4 C56 150.00(7) . .
C93 K4 C56 175.96(7) . .
C95 K4 C56 135.65(9) . .
C53 K4 C56 53.57(7) . .
C94 K4 C56 156.70(9) . .
C58 K4 C55 51.31(8) . .
C57 K4 C55 43.08(8) . .
C91 K4 C55 105.46(7) . .
C96 K4 C55 102.28(7) . .
C92 K4 C55 128.82(7) . .
C93 K4 C55 152.33(7) . .
C95 K4 C55 119.55(8) . .
C53 K4 C55 43.96(7) . .
C94 K4 C55 144.63(8) . .
C56 K4 C55 24.11(7) . .
C58 K4 C54 44.15(7) . .
C57 K4 C54 50.80(7) . .
C91 K4 C54 87.67(6) . .
C96 K4 C54 93.73(7) . .
C92 K4 C54 107.14(7) . .
C93 K4 C54 132.80(7) . .
C95 K4 C54 117.54(7) . .
C53 K4 C54 24.78(7) . .
C94 K4 C54 139.18(7) . .
C56 K4 C54 43.17(7) . .
C55 K4 C54 23.79(7) . .
N1 Si1 N2 99.17(10) . .
N1 Si1 C25 106.42(12) . .
N2 Si1 C25 122.12(13) . .
N1 Si1 C26 120.78(12) . .
N2 Si1 C26 105.95(12) . .
C25 Si1 C26 103.75(15) . .
N4 Si2 N3 98.99(10) . .
N4 Si2 C52 107.85(14) . .
N3 Si2 C52 120.48(14) . .
N4 Si2 C51 119.17(13) . .
N3 Si2 C51 105.82(13) . .
C52 Si2 C51 105.40(16) . .
N6 Si3 N5 98.27(10) . .
N6 Si3 C77 120.98(12) . .
N5 Si3 C77 105.91(13) . .
N6 Si3 C78 105.96(12) . .
N5 Si3 C78 122.99(12) . .
C77 Si3 C78 104.14(15) . .
N7 Si4 N8 99.52(10) . .
N7 Si4 C104 107.35(13) . .
N8 Si4 C104 120.11(13) . .
N7 Si4 C103 120.35(15) . .
N8 Si4 C103 105.05(12) . .
C104 Si4 C103 105.43(19) . .
C1 N1 Si1 124.25(18) . .
C1 N1 Mg1 138.56(16) . .
Si1 N1 Mg1 93.19(9) . .
C13 N2 Si1 126.00(17) . .
C13 N2 Mg1 137.84(18) . .
Si1 N2 Mg1 92.57(9) . .
C27 N3 Si2 125.80(17) . .
C27 N3 Mg1 137.28(19) . .
Si2 N3 Mg1 92.68(10) . .
C39 N4 Si2 126.48(18) . .
C39 N4 Mg1 136.03(16) . .
Si2 N4 Mg1 93.10(10) . .
C53 N5 Si3 130.97(17) . .
C53 N5 Mg2 134.22(17) . .
Si3 N5 Mg2 93.22(9) . .
C65 N6 Si3 125.83(18) . .
C65 N6 Mg2 136.67(17) . .
Si3 N6 Mg2 93.64(9) . .
C79 N7 Si4 127.60(18) . .
C79 N7 Mg2 136.55(16) . .
Si4 N7 Mg2 92.86(9) . .
C91 N8 Si4 122.75(16) . .
C91 N8 Mg2 140.81(17) . .
Si4 N8 Mg2 92.06(9) . .
N1 C1 C6 122.7(2) . .
N1 C1 C2 121.3(2) . .
C6 C1 C2 116.0(2) . .
N1 C1 K1 110.33(17) . .
C6 C1 K1 71.20(15) . .
C2 C1 K1 87.08(15) . .
C3 C2 C1 120.5(3) . .
C3 C2 C10 117.6(3) . .
C1 C2 C10 121.9(2) . .
C3 C2 K1 79.74(18) . .
C1 C2 K1 67.49(15) . .
C10 C2 K1 126.87(19) . .
C4 C3 C2 121.8(3) . .
C4 C3 K1 73.97(19) . .
C2 C3 K1 76.26(18) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
K1 C3 H3 121.9 . .
C5 C4 C3 118.8(3) . .
C5 C4 K1 69.33(18) . .
C3 C4 K1 82.20(19) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
K1 C4 H4 118.7 . .
C4 C5 C6 122.1(3) . .
C4 C5 K1 86.12(19) . .
C6 C5 K1 71.80(17) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
K1 C5 H5 113.1 . .
C5 C6 C1 120.5(3) . .
C5 C6 C7 117.1(3) . .
C1 C6 C7 122.3(2) . .
C5 C6 K1 81.42(17) . .
C1 C6 K1 81.50(15) . .
C7 C6 K1 105.53(18) . .
C6 C7 C8 111.6(3) . .
C6 C7 C9 111.8(2) . .
C8 C7 C9 109.7(3) . .
C6 C7 H7 107.9 . .
C8 C7 H7 107.9 . .
C9 C7 H7 107.9 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C2 C10 C11 113.0(3) . .
C2 C10 C12 111.3(3) . .
C11 C10 C12 109.6(2) . .
C2 C10 H10 107.6 . .
C11 C10 H10 107.6 . .
C12 C10 H10 107.6 . .
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 . .
N2 C13 C18 121.0(3) . .
N2 C13 C14 123.2(2) . .
C18 C13 C14 115.8(2) . .
N2 C13 K2 111.11(14) . .
C18 C13 K2 84.09(16) . .
C14 C13 K2 72.36(14) . .
C15 C14 C13 120.2(3) . .
C15 C14 C22 116.9(3) . .
C13 C14 C22 122.9(2) . .
C15 C14 K2 79.45(16) . .
C13 C14 K2 80.11(15) . .
C22 C14 K2 111.07(16) . .
C16 C15 C14 122.5(3) . .
C16 C15 K2 83.10(19) . .
C14 C15 K2 73.76(15) . .
C16 C15 H15 118.7 . .
C14 C15 H15 118.7 . .
K2 C15 H15 114.6 . .
C15 C16 C17 118.4(3) . .
C15 C16 K2 71.61(17) . .
C17 C16 K2 81.03(18) . .
C15 C16 H16 120.8 . .
C17 C16 H16 120.8 . .
K2 C16 H16 117.4 . .
C16 C17 C18 121.9(3) . .
C16 C17 K2 74.37(18) . .
C18 C17 K2 77.05(17) . .
C16 C17 H17 119.1 . .
C18 C17 H17 119.1 . .
K2 C17 H17 120.5 . .
C17 C18 C13 121.0(3) . .
C17 C18 C19 117.4(3) . .
C13 C18 C19 121.6(2) . .
C17 C18 K2 78.19(17) . .
C13 C18 K2 70.03(15) . .
C19 C18 K2 126.81(18) . .
C20 C19 C18 112.8(3) . .
C20 C19 C21 108.3(3) . .
C18 C19 C21 111.5(2) . .
C20 C19 H19 108.0 . .
C18 C19 H19 108.0 . .
C21 C19 H19 108.0 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C14 110.9(2) . .
C23 C22 C24 108.3(3) . .
C14 C22 C24 113.1(2) . .
C23 C22 H22 108.1 . .
C14 C22 H22 108.1 . .
C24 C22 H22 108.1 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
Si1 C25 H25A 109.5 . .
Si1 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
Si1 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
Si1 C26 H26A 109.5 . .
Si1 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
Si1 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N3 C27 C28 120.8(2) . .
N3 C27 C32 123.2(3) . .
C28 C27 C32 116.0(2) . .
N3 C27 K2 113.51(15) . .
C28 C27 K2 80.69(16) . .
C32 C27 K2 74.20(15) . .
C29 C28 C27 120.7(3) . .
C29 C28 C36 118.2(3) . .
C27 C28 C36 121.1(2) . .
C29 C28 K2 75.80(17) . .
C27 C28 K2 73.06(15) . .
C36 C28 K2 124.96(18) . .
C30 C29 C28 122.0(3) . .
C30 C29 K2 74.84(18) . .
C28 C29 K2 78.91(17) . .
C30 C29 H29 119.0 . .
C28 C29 H29 119.0 . .
K2 C29 H29 117.9 . .
C29 C30 C31 118.3(3) . .
C29 C30 K2 79.78(18) . .
C31 C30 K2 74.82(17) . .
C29 C30 H30 120.9 . .
C31 C30 H30 120.9 . .
K2 C30 H30 115.3 . .
C30 C31 C32 122.6(3) . .
C30 C31 K2 79.30(19) . .
C32 C31 K2 76.68(17) . .
C30 C31 H31 118.7 . .
C32 C31 H31 118.7 . .
K2 C31 H31 115.7 . .
C31 C32 C27 120.1(3) . .
C31 C32 C33 117.6(3) . .
C27 C32 C33 122.2(2) . .
C31 C32 K2 76.85(18) . .
C27 C32 K2 78.77(16) . .
C33 C32 K2 114.26(16) . .
C32 C33 C34 111.6(2) . .
C32 C33 C35 113.4(3) . .
C34 C33 C35 107.9(3) . .
C32 C33 H33 107.9 . .
C34 C33 H33 107.9 . .
C35 C33 H33 107.9 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 C28 112.6(2) . .
C37 C36 C38 110.2(3) . .
C28 C36 C38 111.2(2) . .
C37 C36 H36 107.5 . .
C28 C36 H36 107.5 . .
C38 C36 H36 107.5 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N4 C39 C44 121.1(2) . .
N4 C39 C40 123.2(2) . .
C44 C39 C40 115.7(2) . .
N4 C39 K1 112.59(16) . .
C44 C39 K1 82.25(16) . .
C40 C39 K1 73.22(15) . .
C41 C40 C39 120.7(2) . .
C41 C40 C48 116.9(2) . .
C39 C40 C48 122.4(2) . .
C41 C40 K1 78.18(16) . .
C39 C40 K1 79.22(15) . .
C48 C40 K1 113.34(19) . .
C42 C41 C40 121.9(3) . .
C42 C41 K1 81.19(17) . .
C40 C41 K1 74.90(16) . .
C42 C41 H41 119.0 . .
C40 C41 H41 119.0 . .
K1 C41 H41 115.2 . .
C43 C42 C41 118.2(3) . .
C43 C42 K1 79.81(18) . .
C41 C42 K1 72.95(17) . .
C43 C42 H42 120.9 . .
C41 C42 H42 120.9 . .
K1 C42 H42 117.2 . .
C42 C43 C44 122.6(3) . .
C42 C43 K1 74.98(18) . .
C44 C43 K1 77.99(17) . .
C42 C43 H43 118.7 . .
C44 C43 H43 118.7 . .
K1 C43 H43 119.1 . .
C43 C44 C39 120.7(2) . .
C43 C44 C45 117.9(2) . .
C39 C44 C45 121.1(2) . .
C43 C44 K1 76.87(17) . .
C39 C44 K1 71.43(15) . .
C45 C44 K1 129.06(19) . .
C44 C45 C46 113.3(3) . .
C44 C45 C47 109.6(3) . .
C46 C45 C47 110.0(3) . .
C44 C45 H45 107.9 . .
C46 C45 H45 107.9 . .
C47 C45 H45 107.9 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C40 C48 C49 111.9(3) . .
C40 C48 C50 110.5(3) . .
C49 C48 C50 110.8(3) . .
C40 C48 H48 107.8 . .
C49 C48 H48 107.8 . .
C50 C48 H48 107.8 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
Si2 C51 K4 162.68(15) . 1_556
Si2 C51 H51A 109.5 . .
K4 C51 H51A 85.8 1_556 .
Si2 C51 H51B 109.5 . .
K4 C51 H51B 56.0 1_556 .
H51A C51 H51B 109.5 . .
Si2 C51 H51C 109.5 . .
K4 C51 H51C 71.2 1_556 .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
Si2 C52 H52A 109.5 . .
Si2 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
Si2 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N5 C53 C54 120.3(2) . .
N5 C53 C58 123.7(2) . .
C54 C53 C58 115.9(2) . .
N5 C53 K4 111.31(15) . .
C54 C53 K4 86.86(16) . .
C58 C53 K4 70.12(14) . .
C55 C54 C53 120.7(2) . .
C55 C54 C62 118.4(3) . .
C53 C54 C62 120.5(2) . .
C55 C54 K4 76.82(17) . .
C53 C54 K4 68.36(14) . .
C62 C54 K4 133.92(17) . .
C56 C55 C54 122.3(3) . .
C56 C55 K4 70.58(17) . .
C54 C55 K4 79.39(17) . .
C56 C55 H55 118.9 . .
C54 C55 H55 118.9 . .
K4 C55 H55 122.4 . .
C55 C56 C57 117.9(3) . .
C55 C56 K4 85.31(17) . .
C57 C56 K4 70.24(16) . .
C55 C56 H56 121.0 . .
C57 C56 H56 121.0 . .
K4 C56 H56 114.0 . .
C56 C57 C58 122.4(3) . .
C56 C57 K4 84.23(18) . .
C58 C57 K4 75.97(15) . .
C56 C57 H57 118.8 . .
C58 C57 H57 118.8 . .
K4 C57 H57 110.9 . .
C57 C58 C53 120.3(3) . .
C57 C58 C59 117.9(2) . .
C53 C58 C59 121.8(2) . .
C57 C58 K4 77.24(16) . .
C53 C58 K4 82.98(14) . .
C59 C58 K4 111.19(17) . .
C58 C59 C60 110.5(2) . .
C58 C59 C61 112.8(2) . .
C60 C59 C61 109.4(2) . .
C58 C59 H59 108.0 . .
C60 C59 H59 108.0 . .
C61 C59 H59 108.0 . .
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 . .
C64 C62 C54 116.7(3) . .
C64 C62 C63 109.5(3) . .
C54 C62 C63 109.3(2) . .
C64 C62 H62 107.0 . .
C54 C62 H62 107.0 . .
C63 C62 H62 107.0 . .
C62 C63 K2 143.0(2) . 2_766
C62 C63 H63A 112(3) . .
K2 C63 H63A 104(3) 2_766 .
C62 C63 H63B 109(3) . .
K2 C63 H63B 73(3) 2_766 .
H63A C63 H63B 101(4) . .
C62 C63 H63C 112(3) . .
K2 C63 H63C 41(3) 2_766 .
H63A C63 H63C 114(4) . .
H63B C63 H63C 109(4) . .
C62 C64 H64A 109.5 . .
C62 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C62 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N6 C65 C70 121.0(2) . .
N6 C65 C66 122.9(2) . .
C70 C65 C66 116.1(2) . .
N6 C65 K3 112.87(16) . .
C70 C65 K3 81.06(14) . .
C66 C65 K3 73.91(14) . .
C67 C66 C65 120.3(3) . .
C67 C66 C74 117.3(3) . .
C65 C66 C74 122.4(2) . .
C67 C66 K3 77.97(16) . .
C65 C66 K3 78.86(15) . .
C74 C66 K3 113.15(18) . .
C68 C67 C66 122.3(3) . .
C68 C67 K3 80.33(19) . .
C66 C67 K3 75.44(16) . .
C68 C67 H67 118.8 . .
C66 C67 H67 118.8 . .
K3 C67 H67 115.8 . .
C67 C68 C69 118.9(3) . .
C67 C68 K3 74.25(19) . .
C69 C68 K3 79.89(19) . .
C67 C68 H68 120.6 . .
C69 C68 H68 120.6 . .
K3 C68 H68 116.1 . .
C68 C69 C70 121.6(3) . .
C68 C69 K3 74.75(18) . .
C70 C69 K3 77.51(17) . .
C68 C69 H69 119.2 . .
C70 C69 H69 119.2 . .
K3 C69 H69 119.4 . .
C69 C70 C65 120.6(3) . .
C69 C70 C71 117.3(3) . .
C65 C70 C71 122.0(2) . .
C69 C70 K3 77.27(16) . .
C65 C70 K3 72.61(14) . .
C71 C70 K3 124.56(19) . .
C72 C71 C70 112.0(2) . .
C72 C71 C73 110.5(3) . .
C70 C71 C73 110.8(3) . .
C72 C71 H71 107.8 . .
C70 C71 H71 107.8 . .
C73 C71 H71 107.8 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C66 C74 C75 112.2(3) . .
C66 C74 C76 111.7(3) . .
C75 C74 C76 108.9(3) . .
C66 C74 H74 108.0 . .
C75 C74 H74 108.0 . .
C76 C74 H74 108.0 . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C74 C76 H76A 109.5 . .
C74 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C74 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
Si3 C77 H77A 109.5 . .
Si3 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
Si3 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
Si3 C78 H78A 109.5 . .
Si3 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
Si3 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
N7 C79 C84 123.7(2) . .
N7 C79 C80 120.4(2) . .
C84 C79 C80 115.9(2) . .
N7 C79 K3 110.91(16) . .
C84 C79 K3 73.40(15) . .
C80 C79 K3 83.61(16) . .
C81 C80 C79 120.8(2) . .
C81 C80 C88 117.4(2) . .
C79 C80 C88 121.6(2) . .
C81 C80 K3 78.43(17) . .
C79 C80 K3 70.29(15) . .
C88 C80 K3 127.56(18) . .
C82 C81 C80 122.3(3) . .
C82 C81 K3 75.84(17) . .
C80 C81 K3 76.80(17) . .
C82 C81 H81 118.9 . .
C80 C81 H81 118.9 . .
K3 C81 H81 119.3 . .
C83 C82 C81 117.8(2) . .
C83 C82 K3 72.06(17) . .
C81 C82 K3 79.49(17) . .
C83 C82 H82 121.1 . .
C81 C82 H82 121.1 . .
K3 C82 H82 118.4 . .
C82 C83 C84 122.5(2) . .
C82 C83 K3 82.76(18) . .
C84 C83 K3 73.12(16) . .
C82 C83 H83 118.8 . .
C84 C83 H83 118.8 . .
K3 C83 H83 115.6 . .
C83 C84 C79 120.5(2) . .
C83 C84 C85 116.5(2) . .
C79 C84 C85 123.0(2) . .
C83 C84 K3 80.27(17) . .
C79 C84 K3 79.29(15) . .
C85 C84 K3 110.21(18) . .
C84 C85 C86 111.2(2) . .
C84 C85 C87 111.6(2) . .
C86 C85 C87 110.3(2) . .
C84 C85 H85 107.9 . .
C86 C85 H85 107.9 . .
C87 C85 H85 107.9 . .
C85 C86 H86A 109.5 . .
C85 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C85 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C85 C87 H87A 109.5 . .
C85 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C85 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C89 C88 C80 113.7(3) . .
C89 C88 C90 108.8(3) . .
C80 C88 C90 109.6(2) . .
C89 C88 H88 108.2 . .
C80 C88 H88 108.2 . .
C90 C88 H88 108.2 . .
C88 C89 H89A 109.5 . .
C88 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C88 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C88 C90 H90A 109.5 . .
C88 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C88 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
N8 C91 C92 121.2(2) . .
N8 C91 C96 122.8(2) . .
C92 C91 C96 116.0(2) . .
N8 C91 K4 112.84(15) . .
C92 C91 K4 78.10(13) . .
C96 C91 K4 77.50(13) . .
C93 C92 C91 120.8(3) . .
C93 C92 C100 117.8(3) . .
C91 C92 C100 121.4(2) . .
C93 C92 K4 79.42(16) . .
C91 C92 K4 74.87(14) . .
C100 C92 K4 115.64(17) . .
C94 C93 C92 122.0(3) . .
C94 C93 K4 79.52(18) . .
C92 C93 K4 74.59(16) . .
C94 C93 H93 119.0 . .
C92 C93 H93 119.0 . .
K4 C93 H93 117.5 . .
C93 C94 C95 118.6(3) . .
C93 C94 K4 75.39(18) . .
C95 C94 K4 75.67(17) . .
C93 C94 H94 120.7 . .
C95 C94 H94 120.7 . .
K4 C94 H94 119.3 . .
C94 C95 C96 122.0(3) . .
C94 C95 K4 79.24(18) . .
C96 C95 K4 73.78(16) . .
C94 C95 H95 119.0 . .
C96 C95 H95 119.0 . .
K4 C95 H95 118.7 . .
C95 C96 C91 120.5(3) . .
C95 C96 C97 116.5(3) . .
C91 C96 C97 123.0(2) . .
C95 C96 K4 80.17(16) . .
C91 C96 K4 75.28(14) . .
C97 C96 K4 113.49(15) . .
C96 C97 C98 111.4(2) . .
C96 C97 C99 112.2(2) . .
C98 C97 C99 109.4(3) . .
C96 C97 H97 107.9 . .
C98 C97 H97 107.9 . .
C99 C97 H97 107.9 . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C97 C99 H99A 109.5 . .
C97 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C97 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C92 C100 C101 110.5(2) . .
C92 C100 C102 113.3(3) . .
C101 C100 C102 109.3(3) . .
C92 C100 H100 107.9 . .
C101 C100 H100 107.9 . .
C102 C100 H100 107.9 . .
C100 C101 H10A 109.5 . .
C100 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C100 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C100 C102 H10D 109.5 . .
C100 C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
C100 C102 H10F 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
Si4 C103 H10G 109.5 . .
Si4 C103 H10H 109.5 . .
H10G C103 H10H 109.5 . .
Si4 C103 H10I 109.5 . .
H10G C103 H10I 109.5 . .
H10H C103 H10I 109.5 . .
Si4 C104 H10J 109.5 . .
Si4 C104 H10K 109.5 . .
H10J C104 H10K 109.5 . .
Si4 C104 H10L 109.5 . .
H10J C104 H10L 109.5 . .
H10K C104 H10L 109.5 . .
C106 C105 H10M 109.5 . .
C106 C105 H10N 109.5 . .
H10M C105 H10N 109.5 . .
C106 C105 H10O 109.5 . .
H10M C105 H10O 109.5 . .
H10N C105 H10O 109.5 . .
C105 C106 C107 114.5(6) . .
C105 C106 H10P 108.6 . .
C107 C106 H10P 108.6 . .
C105 C106 H10Q 108.6 . .
C107 C106 H10Q 108.6 . .
H10P C106 H10Q 107.6 . .
C108 C107 C106 115.6(5) . .
C108 C107 H10R 108.4 . .
C106 C107 H10R 108.4 . .
C108 C107 H10S 108.4 . .
C106 C107 H10S 108.4 . .
H10R C107 H10S 107.4 . .
C109 C108 C107 120.8(4) . .
C109 C108 H10T 107.1 . .
C107 C108 H10T 107.1 . .
C109 C108 H10U 107.1 . .
C107 C108 H10U 107.1 . .
H10T C108 H10U 106.8 . .
C108 C109 C110 124.7(5) . .
C108 C109 H10V 106.2 . .
C110 C109 H10V 106.2 . .
C108 C109 H10W 106.2 . .
C110 C109 H10W 106.2 . .
H10V C109 H10W 106.4 . .
C109 C110 H11D 109.5 . .
C109 C110 H11E 109.5 . .
H11D C110 H11E 109.5 . .
C109 C110 H11F 109.5 . .
H11D C110 H11F 109.5 . .
H11E C110 H11F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N1 2.131(2) .
Mg1 N4 2.131(2) .
Mg1 N3 2.141(2) .
Mg1 N2 2.147(2) .
Mg2 N6 2.127(2) .
Mg2 N7 2.131(2) .
Mg2 N5 2.137(2) .
Mg2 N8 2.145(2) .
K1 C6 2.957(3) .
K1 C40 2.986(3) .
K1 C41 3.027(3) .
K1 C39 3.064(3) .
K1 C5 3.078(3) .
K1 C1 3.089(3) .
K1 C42 3.129(3) .
K1 C43 3.189(3) .
K1 C44 3.203(3) .
K1 C4 3.282(3) .
K1 C2 3.340(3) .
K1 C3 3.383(3) .
K2 C14 2.977(3) .
K2 C15 3.048(3) .
K2 C32 3.050(3) .
K2 C31 3.053(3) .
K2 C13 3.077(3) .
K2 C30 3.108(3) .
K2 C27 3.109(3) .
K2 C29 3.169(3) .
K2 C16 3.189(3) .
K2 C28 3.208(3) .
K2 C18 3.257(3) .
K2 C17 3.271(3) .
K3 C84 3.000(3) .
K3 C66 3.026(3) .
K3 C67 3.058(3) .
K3 C79 3.076(3) .
K3 C83 3.090(3) .
K3 C65 3.090(2) .
K3 C68 3.132(3) .
K3 C69 3.196(3) .
K3 C70 3.199(3) .
K3 C82 3.222(3) .
K3 C80 3.247(3) .
K3 C81 3.267(3) .
K4 C58 3.005(3) .
K4 C57 3.021(3) .
K4 C91 3.040(2) .
K4 C96 3.069(3) .
K4 C92 3.081(3) .
K4 C93 3.142(3) .
K4 C95 3.149(3) .
K4 C53 3.171(2) .
K4 C94 3.193(3) .
K4 C56 3.193(3) .
K4 C55 3.375(3) .
K4 C54 3.407(3) .
Si1 N1 1.711(2) .
Si1 N2 1.712(2) .
Si1 C25 1.887(3) .
Si1 C26 1.900(3) .
Si2 N4 1.710(2) .
Si2 N3 1.713(2) .
Si2 C52 1.883(3) .
Si2 C51 1.911(3) .
Si3 N6 1.712(2) .
Si3 N5 1.715(2) .
Si3 C77 1.895(3) .
Si3 C78 1.897(3) .
Si4 N7 1.709(2) .
Si4 N8 1.7201(19) .
Si4 C104 1.871(4) .
Si4 C103 1.905(3) .
N1 C1 1.396(3) .
N2 C13 1.391(3) .
N3 C27 1.390(3) .
N4 C39 1.388(3) .
N5 C53 1.382(3) .
N6 C65 1.390(3) .
N7 C79 1.393(3) .
N8 C91 1.397(3) .
C1 C6 1.433(4) .
C1 C2 1.436(4) .
C2 C3 1.398(4) .
C2 C10 1.514(4) .
C3 C4 1.380(4) .
C3 H3 0.9500 .
C4 C5 1.367(4) .
C4 H4 0.9500 .
C5 C6 1.402(4) .
C5 H5 0.9500 .
C6 C7 1.528(4) .
C7 C8 1.530(5) .
C7 C9 1.539(5) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.522(4) .
C10 C12 1.553(5) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C18 1.429(4) .
C13 C14 1.444(4) .
C14 C15 1.397(4) .
C14 C22 1.529(4) .
C15 C16 1.372(5) .
C15 H15 0.9500 .
C16 C17 1.379(5) .
C16 H16 0.9500 .
C17 C18 1.400(4) .
C17 H17 0.9500 .
C18 C19 1.526(4) .
C19 C20 1.510(5) .
C19 C21 1.578(4) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.527(4) .
C22 C24 1.538(4) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.438(4) .
C27 C32 1.440(4) .
C28 C29 1.396(4) .
C28 C36 1.521(4) .
C29 C30 1.380(4) .
C29 H29 0.9500 .
C30 C31 1.381(5) .
C30 H30 0.9500 .
C31 C32 1.397(4) .
C31 H31 0.9500 .
C32 C33 1.515(4) .
C33 C34 1.539(4) .
C33 C35 1.541(4) .
C33 H33 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.507(4) .
C36 C38 1.549(4) .
C36 H36 1.0000 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C44 1.433(4) .
C39 C40 1.443(4) .
C40 C41 1.401(4) .
C40 C48 1.514(4) .
C41 C42 1.381(4) .
C41 H41 0.9500 .
C42 C43 1.380(4) .
C42 H42 0.9500 .
C43 C44 1.391(4) .
C43 H43 0.9500 .
C44 C45 1.519(4) .
C45 C46 1.522(5) .
C45 C47 1.536(5) .
C45 H45 1.0000 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.536(5) .
C48 C50 1.539(5) .
C48 H48 1.0000 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 K4 3.469(3) 1_556
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.430(4) .
C53 C58 1.446(3) .
C54 C55 1.398(4) .
C54 C62 1.528(4) .
C55 C56 1.383(4) .
C55 H55 0.9500 .
C56 C57 1.383(5) .
C56 H56 0.9500 .
C57 C58 1.396(4) .
C57 H57 0.9500 .
C58 C59 1.519(4) .
C59 C60 1.529(4) .
C59 C61 1.541(4) .
C59 H59 1.0000 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 C64 1.499(5) .
C62 C63 1.531(5) .
C62 H62 1.0000 .
C63 K2 3.385(4) 2_766
C63 H63A 0.974(10) .
C63 H63B 0.969(10) .
C63 H63C 0.972(10) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C70 1.436(4) .
C65 C66 1.442(4) .
C66 C67 1.399(4) .
C66 C74 1.510(4) .
C67 C68 1.364(5) .
C67 H67 0.9500 .
C68 C69 1.391(5) .
C68 H68 0.9500 .
C69 C70 1.396(4) .
C69 H69 0.9500 .
C70 C71 1.522(4) .
C71 C72 1.516(4) .
C71 C73 1.545(4) .
C71 H71 1.0000 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 C75 1.534(4) .
C74 C76 1.535(5) .
C74 H74 1.0000 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 C84 1.437(3) .
C79 C80 1.437(4) .
C80 C81 1.398(3) .
C80 C88 1.522(4) .
C81 C82 1.387(4) .
C81 H81 0.9500 .
C82 C83 1.382(4) .
C82 H82 0.9500 .
C83 C84 1.404(3) .
C83 H83 0.9500 .
C84 C85 1.520(4) .
C85 C86 1.532(4) .
C85 C87 1.537(4) .
C85 H85 1.0000 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 C89 1.476(5) .
C88 C90 1.550(5) .
C88 H88 1.0000 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 C92 1.431(4) .
C91 C96 1.438(4) .
C92 C93 1.400(4) .
C92 C100 1.511(4) .
C93 C94 1.377(5) .
C93 H93 0.9500 .
C94 C95 1.378(4) .
C94 H94 0.9500 .
C95 C96 1.404(4) .
C95 H95 0.9500 .
C96 C97 1.510(4) .
C97 C98 1.532(4) .
C97 C99 1.537(4) .
C97 H97 1.0000 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 C101 1.516(4) .
C100 C102 1.534(4) .
C100 H100 1.0000 .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C102 H10F 0.9800 .
C103 H10G 0.9800 .
C103 H10H 0.9800 .
C103 H10I 0.9800 .
C104 H10J 0.9800 .
C104 H10K 0.9800 .
C104 H10L 0.9800 .
C105 C106 1.366(8) .
C105 H10M 0.9800 .
C105 H10N 0.9800 .
C105 H10O 0.9800 .
C106 C107 1.463(8) .
C106 H10P 0.9900 .
C106 H10Q 0.9900 .
C107 C108 1.460(8) .
C107 H10R 0.9900 .
C107 H10S 0.9900 .
C108 C109 1.446(7) .
C108 H10T 0.9900 .
C108 H10U 0.9900 .
C109 C110 1.557(8) .
C109 H10V 0.9900 .
C109 H10W 0.9900 .
C110 H11D 0.9800 .
C110 H11E 0.9800 .
C110 H11F 0.9800 .
