#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:58:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179356 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/53/4325334.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_4325334
loop_
_publ_author_name
'Michael S. Hill'
'Gabriele Kociok-Köhn'
'Dugald J. MacDougall'
_publ_section_title
;
 N-Heterocyclic Carbenes and Charge Separation in Heterometallic s-Block
 Silylamides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5234
_journal_page_last               5241
_journal_paper_doi               10.1021/ic2005634
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'4(C54 H72 N4 Na), 4(C18 H54 N3 Si6 Sr), C7 H8 '
_chemical_formula_sum            'C295 H512 N28 Na4 Si24 Sr4'
_chemical_formula_weight         5567.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.9859(2)
_cell_length_b                   29.3812(5)
_cell_length_c                   37.6290(6)
_cell_measurement_reflns_used    129857
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.910
_cell_volume                     17673.8(5)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL97 -Program for Crystal Structure Analysis (Release 97-2). 
 Sheldrick, G.M., Institut für Anorganische Chemie der Universität, 
 Tammanstrasse 4, D-3400 Göttingen, Germany, 1998 
;
_computing_structure_solution
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '760 1.0 degree images with ω 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  0.0974
_diffrn_reflns_av_sigmaI/netI    0.1017
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            109357
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.85
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_description       block
_exptl_crystal_F_000             6020
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         15249
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1664
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0612P)²+12.8024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                7376
_reflns_number_total             15249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2005634_si_001_07.cif
_cod_data_source_block           compound7
_cod_database_code               4325334
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na Na 0.29596(13) 0.25102(6) 0.12230(5) 0.0775(6) Uani 1 1 d . . .
Sr1 Sr 0.7500 0.0000 0.133744(16) 0.05291(19) Uani 1 2 d S . .
Sr2 Sr 0.7500 0.5000 0.121152(14) 0.04637(18) Uani 1 2 d S . .
Si1 Si 0.87030(9) 0.09673(5) 0.11571(4) 0.0669(4) Uani 1 1 d . C .
Si2 Si 0.90849(12) 0.01484(7) 0.06978(5) 0.1082(7) Uani 1 1 d . C .
Si3 Si 0.84113(9) -0.01315(4) 0.21838(4) 0.0676(4) Uani 1 1 d . . .
Si4 Si 0.87434(10) 0.44743(5) 0.18613(4) 0.0748(5) Uani 1 1 d . . .
Si5 Si 0.77469(9) 0.38273(4) 0.14038(4) 0.0668(4) Uani 1 1 d . . .
Si6 Si 0.84493(9) 0.49417(5) 0.03793(4) 0.0708(4) Uani 1 1 d . . .
N1 N 0.33139(19) 0.20008(12) 0.03717(9) 0.0455(9) Uani 1 1 d . . .
N2 N 0.39775(19) 0.16789(11) 0.07902(9) 0.0405(8) Uani 1 1 d . . .
N3 N 0.1838(2) 0.28987(17) 0.19782(11) 0.0596(11) Uani 1 1 d . . .
N4 N 0.2356(2) 0.3442(2) 0.16798(11) 0.0733(13) Uani 1 1 d . . .
N5 N 0.8561(2) 0.04386(12) 0.10100(10) 0.0635(11) Uani 1 1 d . . .
N6 N 0.7500 0.0000 0.19913(13) 0.0505(13) Uani 1 2 d S . .
N7 N 0.8083(2) 0.43408(11) 0.15319(9) 0.0512(9) Uani 1 1 d . . .
N8 N 0.7500 0.5000 0.05591(12) 0.0526(13) Uani 1 2 d S . .
C1 C 0.3460(2) 0.20400(14) 0.07284(11) 0.0410(10) Uani 1 1 d . . .
C2 C 0.3722(3) 0.16328(17) 0.02257(12) 0.0578(13) Uani 1 1 d . . .
H2 H 0.3705 0.1541 -0.0016 0.069 Uiso 1 1 calc R . .
C3 C 0.4147(3) 0.14270(15) 0.04878(12) 0.0519(12) Uani 1 1 d . . .
H3 H 0.4491 0.1164 0.0470 0.062 Uiso 1 1 calc R . .
C4 C 0.2766(3) 0.22970(17) 0.01727(11) 0.0536(12) Uani 1 1 d . A .
C5 C 0.1931(3) 0.21710(17) 0.01390(11) 0.0557(13) Uani 1 1 d . . .
C6 C 0.1424(3) 0.2469(2) -0.00535(14) 0.0684(15) Uani 1 1 d . . .
H6 H 0.0850 0.2396 -0.0086 0.082 Uiso 1 1 calc R . .
C7 C 0.1725(4) 0.2864(2) -0.01974(14) 0.0794(16) Uani 1 1 d . . .
H7 H 0.1359 0.3064 -0.0321 0.095 Uiso 1 1 calc R . .
C8 C 0.2553(3) 0.2972(2) -0.01640(14) 0.0865(18) Uani 1 1 d . A .
H8 H 0.2761 0.3243 -0.0270 0.104 Uiso 1 1 calc R . .
C9 C 0.3095(3) 0.26893(19) 0.00234(14) 0.0741(16) Uani 1 1 d . . .
C10 C 0.1595(3) 0.17410(18) 0.03004(14) 0.0673(14) Uani 1 1 d . . .
H10 H 0.2068 0.1592 0.0430 0.081 Uiso 1 1 calc R . .
C11 C 0.1284(5) 0.1403(2) 0.00192(18) 0.142(3) Uani 1 1 d . . .
H11A H 0.0842 0.1545 -0.0123 0.213 Uiso 1 1 calc R . .
H11B H 0.1061 0.1131 0.0137 0.213 Uiso 1 1 calc R . .
H11C H 0.1750 0.1316 -0.0136 0.213 Uiso 1 1 calc R . .
C12 C 0.0916(5) 0.1833(2) 0.0568(2) 0.172(4) Uani 1 1 d . . .
H12A H 0.1112 0.2058 0.0741 0.257 Uiso 1 1 calc R . .
H12B H 0.0773 0.1549 0.0691 0.257 Uiso 1 1 calc R . .
H12C H 0.0419 0.1950 0.0446 0.257 Uiso 1 1 calc R . .
C13 C 0.4020(6) 0.2860(6) 0.0098(5) 0.068(5) Uani 0.69(3) 1 d PD A 1
H13 H 0.4346 0.2592 0.0186 0.081 Uiso 0.69(3) 1 calc PR A 1
C14 C 0.4425(6) 0.3014(7) -0.0247(5) 0.113(8) Uani 0.69(3) 1 d PD A 1
H14A H 0.4405 0.2765 -0.0421 0.170 Uiso 0.69(3) 1 calc PR A 1
H14B H 0.5009 0.3097 -0.0202 0.170 Uiso 0.69(3) 1 calc PR A 1
H14C H 0.4123 0.3278 -0.0341 0.170 Uiso 0.69(3) 1 calc PR A 1
C15 C 0.4089(8) 0.3230(6) 0.0378(5) 0.099(6) Uani 0.69(3) 1 d P A 1
H15A H 0.3808 0.3506 0.0293 0.149 Uiso 0.69(3) 1 calc PR A 1
H15B H 0.4680 0.3297 0.0423 0.149 Uiso 0.69(3) 1 calc PR A 1
H15C H 0.3823 0.3126 0.0598 0.149 Uiso 0.69(3) 1 calc PR A 1
C13A C 0.4018(12) 0.2676(8) -0.0044(6) 0.039(6) Uiso 0.31(3) 1 d P A 2
H13A H 0.4266 0.2406 0.0079 0.047 Uiso 0.31(3) 1 calc PR A 2
C14A C 0.4334(17) 0.2696(13) -0.0417(6) 0.085(8) Uani 0.31(3) 1 d P A 2
H14D H 0.4058 0.2947 -0.0543 0.128 Uiso 0.31(3) 1 calc PR A 2
H14E H 0.4212 0.2408 -0.0538 0.128 Uiso 0.31(3) 1 calc PR A 2
H14F H 0.4940 0.2747 -0.0415 0.128 Uiso 0.31(3) 1 calc PR A 2
C15A C 0.422(2) 0.3109(12) 0.0168(13) 0.114(16) Uani 0.31(3) 1 d P A 2
H15D H 0.4830 0.3136 0.0195 0.170 Uiso 0.31(3) 1 calc PR A 2
H15E H 0.3961 0.3090 0.0403 0.170 Uiso 0.31(3) 1 calc PR A 2
H15F H 0.4007 0.3375 0.0041 0.170 Uiso 0.31(3) 1 calc PR A 2
C16 C 0.4302(3) 0.15706(14) 0.11384(11) 0.0452(11) Uani 1 1 d . . .
C17 C 0.5071(3) 0.17515(14) 0.12405(12) 0.0495(11) Uani 1 1 d . . .
C18 C 0.5368(3) 0.16322(17) 0.15752(13) 0.0660(14) Uani 1 1 d . . .
H18 H 0.5889 0.1750 0.1655 0.079 Uiso 1 1 calc R . .
C19 C 0.4920(4) 0.13477(18) 0.17926(14) 0.0730(15) Uani 1 1 d . . .
H19 H 0.5139 0.1267 0.2018 0.088 Uiso 1 1 calc R . .
C20 C 0.4156(3) 0.11783(16) 0.16878(13) 0.0655(14) Uani 1 1 d . . .
H20 H 0.3850 0.0987 0.1844 0.079 Uiso 1 1 calc R . .
C21 C 0.3827(3) 0.12832(14) 0.13570(12) 0.0514(12) Uani 1 1 d . . .
C22 C 0.5564(3) 0.20676(17) 0.10013(13) 0.0660(14) Uani 1 1 d . . .
H22 H 0.5322 0.2044 0.0757 0.079 Uiso 1 1 calc R . .
C23 C 0.5451(4) 0.25623(18) 0.11280(17) 0.102(2) Uani 1 1 d . . .
H23A H 0.4857 0.2644 0.1119 0.153 Uiso 1 1 calc R . .
H23B H 0.5770 0.2767 0.0973 0.153 Uiso 1 1 calc R . .
H23C H 0.5654 0.2591 0.1373 0.153 Uiso 1 1 calc R . .
C24 C 0.6491(3) 0.1939(2) 0.09773(16) 0.100(2) Uani 1 1 d . . .
H24A H 0.6758 0.1987 0.1209 0.151 Uiso 1 1 calc R . .
H24B H 0.6766 0.2129 0.0798 0.151 Uiso 1 1 calc R . .
H24C H 0.6542 0.1618 0.0910 0.151 Uiso 1 1 calc R . .
C25 C 0.2984(3) 0.10937(16) 0.12442(13) 0.0672(14) Uani 1 1 d . . .
H25 H 0.2887 0.1186 0.0992 0.081 Uiso 1 1 calc R . .
C26 C 0.2958(5) 0.0586(2) 0.1260(2) 0.174(4) Uani 1 1 d . . .
H26A H 0.3377 0.0459 0.1098 0.261 Uiso 1 1 calc R . .
H26B H 0.2401 0.0479 0.1190 0.261 Uiso 1 1 calc R . .
H26C H 0.3078 0.0485 0.1503 0.261 Uiso 1 1 calc R . .
C27 C 0.2284(4) 0.1300(3) 0.1468(2) 0.141(3) Uani 1 1 d . . .
H27A H 0.1748 0.1163 0.1400 0.212 Uiso 1 1 calc R . .
H27B H 0.2263 0.1629 0.1429 0.212 Uiso 1 1 calc R . .
H27C H 0.2392 0.1239 0.1720 0.212 Uiso 1 1 calc R . .
C28 C 0.2324(3) 0.2981(3) 0.16836(14) 0.0791(18) Uani 1 1 d . B .
C29 C 0.1593(3) 0.33005(17) 0.21431(12) 0.0592(13) Uani 1 1 d . B .
H29 H 0.1258 0.3328 0.2351 0.071 Uiso 1 1 calc R . .
C30 C 0.1921(3) 0.36407(19) 0.19532(13) 0.0612(13) Uani 1 1 d . B .
H30 H 0.1864 0.3957 0.1998 0.073 Uiso 1 1 calc R . .
C31 C 0.1702(13) 0.2498(6) 0.2074(6) 0.040(4) Uani 0.593(11) 1 d P B 1
C32 C 0.2302(16) 0.2266(8) 0.2286(7) 0.069(7) Uani 0.593(11) 1 d P B 1
C33 C 0.2045(18) 0.1838(9) 0.2367(7) 0.098(10) Uani 0.593(11) 1 d P B 1
H33 H 0.2436 0.1663 0.2500 0.117 Uiso 0.593(11) 1 calc PR B 1
C34 C 0.1361(15) 0.1632(6) 0.2293(8) 0.087(10) Uani 0.593(11) 1 d P B 1
H34 H 0.1265 0.1329 0.2371 0.104 Uiso 0.593(11) 1 calc PR B 1
C35 C 0.0734(17) 0.1877(13) 0.2087(9) 0.077(8) Uani 0.593(11) 1 d P B 1
H35 H 0.0218 0.1738 0.2025 0.092 Uiso 0.593(11) 1 calc PR B 1
C36 C 0.0917(14) 0.2325(4) 0.1981(4) 0.055(5) Uani 0.593(11) 1 d P B 1
C37 C 0.3085(12) 0.2483(6) 0.2410(5) 0.077(5) Uani 0.593(11) 1 d P B 1
H37 H 0.3008 0.2820 0.2397 0.092 Uiso 0.593(11) 1 calc PR B 1
C38 C 0.3818(9) 0.2350(7) 0.2149(4) 0.139(7) Uani 0.593(11) 1 d P B 1
H38A H 0.3847 0.2018 0.2128 0.208 Uiso 0.593(11) 1 calc PR B 1
H38B H 0.4349 0.2465 0.2243 0.208 Uiso 0.593(11) 1 calc PR B 1
H38C H 0.3713 0.2483 0.1915 0.208 Uiso 0.593(11) 1 calc PR B 1
C39 C 0.3316(14) 0.2364(7) 0.2788(5) 0.113(7) Uani 0.593(11) 1 d P B 1
H39A H 0.2821 0.2392 0.2941 0.170 Uiso 0.593(11) 1 calc PR B 1
H39B H 0.3753 0.2571 0.2872 0.170 Uiso 0.593(11) 1 calc PR B 1
H39C H 0.3523 0.2050 0.2797 0.170 Uiso 0.593(11) 1 calc PR B 1
C40 C 0.0258(11) 0.2608(6) 0.1777(5) 0.041(4) Uani 0.593(11) 1 d PD B 1
H40 H 0.0361 0.2941 0.1811 0.049 Uiso 0.593(11) 1 calc PR B 1
C41 C -0.0677(12) 0.2487(6) 0.1868(4) 0.088(5) Uani 0.593(11) 1 d PD B 1
H41A H -0.0791 0.2172 0.1800 0.132 Uiso 0.593(11) 1 calc PR B 1
H41B H -0.1052 0.2691 0.1738 0.132 Uiso 0.593(11) 1 calc PR B 1
H41C H -0.0770 0.2524 0.2124 0.132 Uiso 0.593(11) 1 calc PR B 1
C42 C 0.0379(7) 0.2472(4) 0.1377(3) 0.063(3) Uani 0.593(11) 1 d P B 1
H42A H 0.0914 0.2591 0.1291 0.094 Uiso 0.593(11) 1 calc PR B 1
H42B H -0.0078 0.2599 0.1235 0.094 Uiso 0.593(11) 1 calc PR B 1
H42C H 0.0377 0.2139 0.1355 0.094 Uiso 0.593(11) 1 calc PR B 1
C31A C 0.143(2) 0.2390(10) 0.2130(10) 0.039(7) Uani 0.407(11) 1 d P B 2
C32A C 0.1988(17) 0.2143(10) 0.2337(9) 0.039(6) Uani 0.407(11) 1 d P B 2
C33A C 0.174(3) 0.1709(11) 0.2461(7) 0.057(7) Uani 0.407(11) 1 d P B 2
H33A H 0.2078 0.1538 0.2620 0.069 Uiso 0.407(11) 1 calc PR B 2
C34A C 0.0927(13) 0.1536(8) 0.2331(8) 0.050(5) Uani 0.407(11) 1 d P B 2
H34A H 0.0753 0.1237 0.2392 0.061 Uiso 0.407(11) 1 calc PR B 2
C35A C 0.042(2) 0.1804(16) 0.2122(13) 0.053(7) Uani 0.407(11) 1 d P B 2
H35A H -0.0111 0.1695 0.2047 0.063 Uiso 0.407(11) 1 calc PR B 2
C36A C 0.0681(12) 0.2224(9) 0.2024(6) 0.037(6) Uiso 0.407(11) 1 d PD B 2
C37A C 0.284(2) 0.2293(6) 0.2462(8) 0.058(6) Uani 0.407(11) 1 d P B 2
H37A H 0.2888 0.2626 0.2409 0.069 Uiso 0.407(11) 1 calc PR B 2
C38A C 0.3539(11) 0.2060(7) 0.2277(5) 0.080(5) Uani 0.407(11) 1 d P B 2
H38D H 0.3578 0.1745 0.2361 0.119 Uiso 0.407(11) 1 calc PR B 2
H38E H 0.4063 0.2219 0.2328 0.119 Uiso 0.407(11) 1 calc PR B 2
H38F H 0.3437 0.2062 0.2020 0.119 Uiso 0.407(11) 1 calc PR B 2
C39A C 0.2938(16) 0.2233(10) 0.2872(7) 0.072(6) Uani 0.407(11) 1 d P B 2
H39D H 0.2440 0.2352 0.2992 0.108 Uiso 0.407(11) 1 calc PR B 2
H39E H 0.3433 0.2399 0.2953 0.108 Uiso 0.407(11) 1 calc PR B 2
H39F H 0.3002 0.1909 0.2928 0.108 Uiso 0.407(11) 1 calc PR B 2
C40A C 0.0093(16) 0.2492(8) 0.1774(8) 0.060(9) Uani 0.407(11) 1 d PD B 2
H40A H 0.0430 0.2769 0.1713 0.072 Uiso 0.407(11) 1 calc PR B 2
C41A C -0.0590(16) 0.2683(10) 0.2028(7) 0.120(11) Uani 0.407(11) 1 d PD B 2
H41D H -0.0906 0.2923 0.1907 0.179 Uiso 0.407(11) 1 calc PR B 2
H41E H -0.0324 0.2808 0.2241 0.179 Uiso 0.407(11) 1 calc PR B 2
H41F H -0.0972 0.2437 0.2097 0.179 Uiso 0.407(11) 1 calc PR B 2
C42A C -0.0138(16) 0.2323(7) 0.1437(6) 0.110(8) Uani 0.407(11) 1 d P B 2
H42D H -0.0556 0.2082 0.1466 0.164 Uiso 0.407(11) 1 calc PR B 2
H42E H 0.0356 0.2200 0.1317 0.164 Uiso 0.407(11) 1 calc PR B 2
H42F H -0.0376 0.2570 0.1294 0.164 Uiso 0.407(11) 1 calc PR B 2
C43 C 0.2783(8) 0.3782(4) 0.1410(3) 0.053(3) Uani 0.593(11) 1 d P B 1
C44 C 0.2376(6) 0.3905(4) 0.1104(3) 0.057(3) Uani 0.593(11) 1 d P B 1
C45 C 0.2825(7) 0.4182(5) 0.0867(3) 0.087(4) Uani 0.593(11) 1 d P B 1
H45 H 0.2558 0.4288 0.0657 0.105 Uiso 0.593(11) 1 calc PR B 1
C46 C 0.3647(9) 0.4304(6) 0.0932(4) 0.111(5) Uani 0.593(11) 1 d P B 1
H46 H 0.3947 0.4475 0.0759 0.133 Uiso 0.593(11) 1 calc PR B 1
C47 C 0.4024(9) 0.4183(7) 0.1235(5) 0.106(5) Uani 0.593(11) 1 d P B 1
H47 H 0.4582 0.4281 0.1276 0.127 Uiso 0.593(11) 1 calc PR B 1
C48 C 0.3619(8) 0.3915(6) 0.1500(3) 0.077(4) Uani 0.593(11) 1 d P B 1
C49 C 0.1471(9) 0.3773(6) 0.1030(4) 0.063(4) Uani 0.593(11) 1 d P B 1
H49 H 0.1241 0.3610 0.1242 0.076 Uiso 0.593(11) 1 calc PR B 1
C50 C 0.1511(9) 0.3436(6) 0.0708(5) 0.113(5) Uani 0.593(11) 1 d P B 1
H50A H 0.1858 0.3173 0.0771 0.170 Uiso 0.593(11) 1 calc PR B 1
H50B H 0.1755 0.3591 0.0502 0.170 Uiso 0.593(11) 1 calc PR B 1
H50C H 0.0945 0.3332 0.0649 0.170 Uiso 0.593(11) 1 calc PR B 1
C51 C 0.0929(11) 0.4145(9) 0.0942(6) 0.138(7) Uani 0.593(11) 1 d P B 1
H51A H 0.0361 0.4030 0.0901 0.207 Uiso 0.593(11) 1 calc PR B 1
H51B H 0.1133 0.4295 0.0726 0.207 Uiso 0.593(11) 1 calc PR B 1
H51C H 0.0922 0.4364 0.1139 0.207 Uiso 0.593(11) 1 calc PR B 1
C52 C 0.4028(10) 0.3784(7) 0.1851(5) 0.086(5) Uani 0.593(11) 1 d P B 1
H52 H 0.3714 0.3519 0.1950 0.104 Uiso 0.593(11) 1 calc PR B 1
C53 C 0.4937(7) 0.3638(5) 0.1803(3) 0.111(4) Uani 0.593(11) 1 d P B 1
H53A H 0.4961 0.3365 0.1655 0.166 Uiso 0.593(11) 1 calc PR B 1
H53B H 0.5183 0.3573 0.2036 0.166 Uiso 0.593(11) 1 calc PR B 1
H53C H 0.5251 0.3884 0.1689 0.166 Uiso 0.593(11) 1 calc PR B 1
C54 C 0.3983(13) 0.4175(9) 0.2125(7) 0.135(11) Uani 0.593(11) 1 d P B 1
H54A H 0.3397 0.4263 0.2161 0.202 Uiso 0.593(11) 1 calc PR B 1
H54B H 0.4300 0.4437 0.2037 0.202 Uiso 0.593(11) 1 calc PR B 1
H54C H 0.4222 0.4073 0.2351 0.202 Uiso 0.593(11) 1 calc PR B 1
C43A C 0.2940(12) 0.3542(6) 0.1443(5) 0.050(4) Uani 0.407(11) 1 d P B 2
C44A C 0.2603(12) 0.3628(5) 0.1098(4) 0.060(5) Uani 0.407(11) 1 d P B 2
C45A C 0.3121(17) 0.3816(7) 0.0852(5) 0.103(7) Uani 0.407(11) 1 d P B 2
H45A H 0.2927 0.3899 0.0622 0.123 Uiso 0.407(11) 1 calc PR B 2
C46A C 0.397(2) 0.3882(8) 0.0956(8) 0.155(13) Uani 0.407(11) 1 d P B 2
H46A H 0.4351 0.3984 0.0780 0.185 Uiso 0.407(11) 1 calc PR B 2
C47A C 0.4273(16) 0.3808(10) 0.1300(7) 0.123(9) Uani 0.407(11) 1 d P B 2
H47A H 0.4828 0.3890 0.1365 0.148 Uiso 0.407(11) 1 calc PR B 2
C48A C 0.3744(15) 0.3614(7) 0.1538(6) 0.086(7) Uani 0.407(11) 1 d P B 2
C49A C 0.1726(15) 0.3538(7) 0.0995(5) 0.066(6) Uani 0.407(11) 1 d PD B 2
H49A H 0.1415 0.3482 0.1222 0.079 Uiso 0.407(11) 1 calc PR B 2
C50A C 0.1616(14) 0.3121(7) 0.0777(7) 0.129(9) Uani 0.407(11) 1 d PD B 2
H50D H 0.1025 0.3088 0.0713 0.194 Uiso 0.407(11) 1 calc PR B 2
H50E H 0.1796 0.2855 0.0914 0.194 Uiso 0.407(11) 1 calc PR B 2
H50F H 0.1954 0.3146 0.0561 0.194 Uiso 0.407(11) 1 calc PR B 2
C51A C 0.127(2) 0.3928(9) 0.0810(14) 0.22(3) Uani 0.407(11) 1 d PD B 2
H51D H 0.1371 0.4212 0.0940 0.329 Uiso 0.407(11) 1 calc PR B 2
H51E H 0.0671 0.3864 0.0804 0.329 Uiso 0.407(11) 1 calc PR B 2
H51F H 0.1484 0.3959 0.0567 0.329 Uiso 0.407(11) 1 calc PR B 2
C52A C 0.4013(18) 0.3515(8) 0.1928(7) 0.097(9) Uani 0.407(11) 1 d PD B 2
H52A H 0.3552 0.3346 0.2049 0.117 Uiso 0.407(11) 1 calc PR B 2
C53A C 0.4818(14) 0.3226(10) 0.1947(6) 0.166(10) Uani 0.407(11) 1 d P B 2
H53D H 0.4945 0.3156 0.2195 0.249 Uiso 0.407(11) 1 calc PR B 2
H53E H 0.5284 0.3397 0.1842 0.249 Uiso 0.407(11) 1 calc PR B 2
H53F H 0.4736 0.2942 0.1814 0.249 Uiso 0.407(11) 1 calc PR B 2
C54A C 0.414(3) 0.3976(12) 0.2115(14) 0.170(19) Uani 0.407(11) 1 d PD B 2
H54D H 0.4260 0.3925 0.2367 0.255 Uiso 0.407(11) 1 calc PR B 2
H54E H 0.3623 0.4157 0.2094 0.255 Uiso 0.407(11) 1 calc PR B 2
H54F H 0.4602 0.4140 0.2004 0.255 Uiso 0.407(11) 1 calc PR B 2
C55 C 0.7884(4) 0.11036(15) 0.14949(14) 0.0900(18) Uani 1 1 d . . .
H55A H 0.7898 0.0875 0.1685 0.135 Uiso 1 1 calc R C .
H55B H 0.7333 0.1102 0.1382 0.135 Uiso 1 1 calc R . .
H55C H 0.7993 0.1405 0.1596 0.135 Uiso 1 1 calc R . .
C56 C 0.9753(4) 0.10529(19) 0.13775(17) 0.119(2) Uani 1 1 d . . .
H56A H 0.9829 0.0824 0.1564 0.178 Uiso 1 1 calc R C .
H56B H 0.9776 0.1358 0.1483 0.178 Uiso 1 1 calc R . .
H56C H 1.0198 0.1022 0.1200 0.178 Uiso 1 1 calc R . .
C57 C 0.8622(3) 0.14221(17) 0.08062(13) 0.0860(17) Uani 1 1 d . . .
H57A H 0.9038 0.1365 0.0620 0.129 Uiso 1 1 calc R C .
H57B H 0.8727 0.1720 0.0914 0.129 Uiso 1 1 calc R . .
H57C H 0.8060 0.1418 0.0702 0.129 Uiso 1 1 calc R . .
C58 C 1.0269(4) 0.0174(3) 0.0739(3) 0.204(4) Uani 1 1 d . . .
H58A H 1.0434 0.0086 0.0980 0.306 Uiso 1 1 calc R C .
H58B H 1.0460 0.0485 0.0690 0.306 Uiso 1 1 calc R . .
H58C H 1.0522 -0.0035 0.0567 0.306 Uiso 1 1 calc R . .
C59 C 0.8842(7) 0.0337(3) 0.02410(18) 0.209(5) Uani 1 1 d . . .
H59A H 0.8974 0.0661 0.0216 0.314 Uiso 1 1 calc R C .
H59B H 0.8246 0.0288 0.0193 0.314 Uiso 1 1 calc R . .
H59C H 0.9176 0.0161 0.0071 0.314 Uiso 1 1 calc R . .
C60 C 0.8815(4) -0.0470(2) 0.07263(18) 0.132(3) Uani 1 1 d . . .
H60A H 0.8947 -0.0583 0.0965 0.198 Uiso 1 1 calc R C .
H60B H 0.9140 -0.0639 0.0550 0.198 Uiso 1 1 calc R . .
H60C H 0.8216 -0.0510 0.0680 0.198 Uiso 1 1 calc R . .
C61 C 0.9232(3) -0.01933(18) 0.18271(17) 0.099(2) Uani 1 1 d . C .
H61A H 0.9074 -0.0440 0.1665 0.148 Uiso 1 1 calc R . .
H61B H 0.9773 -0.0263 0.1937 0.148 Uiso 1 1 calc R . .
H61C H 0.9277 0.0092 0.1693 0.148 Uiso 1 1 calc R . .
C62 C 0.8889(9) 0.0371(5) 0.2430(5) 0.124(9) Uani 0.67(2) 1 d P C 1
H62A H 0.9016 0.0615 0.2260 0.186 Uiso 0.67(2) 1 calc PR C 1
H62B H 0.9406 0.0274 0.2548 0.186 Uiso 0.67(2) 1 calc PR C 1
H62C H 0.8492 0.0483 0.2608 0.186 Uiso 0.67(2) 1 calc PR C 1
C62A C 0.8584(12) 0.0150(7) 0.2658(6) 0.075(7) Uiso 0.33(2) 1 d P C 2
H62D H 0.8596 0.0482 0.2634 0.112 Uiso 0.33(2) 1 calc PR C 2
H62E H 0.9115 0.0045 0.2758 0.112 Uiso 0.33(2) 1 calc PR C 2
H62F H 0.8124 0.0063 0.2817 0.112 Uiso 0.33(2) 1 calc PR C 2
C63 C 0.8424(3) -0.0698(2) 0.24112(14) 0.105(2) Uani 1 1 d . C .
H63A H 0.8206 -0.0931 0.2249 0.157 Uiso 1 1 calc R . .
H63B H 0.8073 -0.0685 0.2625 0.157 Uiso 1 1 calc R . .
H63C H 0.8999 -0.0775 0.2479 0.157 Uiso 1 1 calc R . .
C64 C 0.9043(4) 0.50878(19) 0.18235(15) 0.100(2) Uani 1 1 d . . .
H64A H 0.8537 0.5275 0.1809 0.151 Uiso 1 1 calc R . .
H64B H 0.9381 0.5133 0.1609 0.151 Uiso 1 1 calc R . .
H64C H 0.9369 0.5177 0.2033 0.151 Uiso 1 1 calc R . .
C65 C 0.9724(4) 0.4132(3) 0.1876(2) 0.169(4) Uani 1 1 d . . .
H65A H 0.9971 0.4118 0.1638 0.254 Uiso 1 1 calc R . .
H65B H 0.9595 0.3823 0.1958 0.254 Uiso 1 1 calc R . .
H65C H 1.0121 0.4274 0.2041 0.254 Uiso 1 1 calc R . .
C66 C 0.8280(5) 0.4417(2) 0.23168(14) 0.123(2) Uani 1 1 d . . .
H66A H 0.7841 0.4646 0.2349 0.184 Uiso 1 1 calc R . .
H66B H 0.8718 0.4463 0.2496 0.184 Uiso 1 1 calc R . .
H66C H 0.8041 0.4112 0.2344 0.184 Uiso 1 1 calc R . .
C67 C 0.8566(4) 0.34775(17) 0.11665(15) 0.103(2) Uani 1 1 d . . .
H67A H 0.8779 0.3648 0.0962 0.155 Uiso 1 1 calc R . .
H67B H 0.8317 0.3191 0.1085 0.155 Uiso 1 1 calc R . .
H67C H 0.9028 0.3411 0.1330 0.155 Uiso 1 1 calc R . .
C68 C 0.7328(3) 0.34638(18) 0.17767(15) 0.0966(19) Uani 1 1 d . . .
H68A H 0.7780 0.3395 0.1944 0.145 Uiso 1 1 calc R . .
H68B H 0.7104 0.3180 0.1679 0.145 Uiso 1 1 calc R . .
H68C H 0.6881 0.3628 0.1901 0.145 Uiso 1 1 calc R . .
C69 C 0.6862(3) 0.38950(16) 0.10779(14) 0.0901(18) Uani 1 1 d . . .
H69A H 0.6390 0.4046 0.1195 0.135 Uiso 1 1 calc R . .
H69B H 0.6686 0.3595 0.0993 0.135 Uiso 1 1 calc R . .
H69C H 0.7049 0.4080 0.0876 0.135 Uiso 1 1 calc R . .
C70 C 0.9266(3) 0.49675(18) 0.07375(14) 0.0815(16) Uani 1 1 d . . .
H70A H 0.9235 0.5262 0.0858 0.122 Uiso 1 1 calc R . .
H70B H 0.9822 0.4931 0.0631 0.122 Uiso 1 1 calc R . .
H70C H 0.9168 0.4723 0.0910 0.122 Uiso 1 1 calc R . .
C71 C 0.8625(4) 0.4381(2) 0.01543(18) 0.141(3) Uani 1 1 d . . .
H71A H 0.8509 0.4134 0.0322 0.211 Uiso 1 1 calc R . .
H71B H 0.9207 0.4361 0.0074 0.211 Uiso 1 1 calc R . .
H71C H 0.8250 0.4355 -0.0051 0.211 Uiso 1 1 calc R . .
C72 C 0.8725(4) 0.5400(3) 0.00618(19) 0.169(4) Uani 1 1 d . . .
H72A H 0.8386 0.5368 -0.0154 0.254 Uiso 1 1 calc R . .
H72B H 0.9319 0.5377 0.0000 0.254 Uiso 1 1 calc R . .
H72C H 0.8615 0.5697 0.0171 0.254 Uiso 1 1 calc R . .
C81 C 0.2500 0.5000 0.1828(8) 0.165(9) Uiso 0.50 2 d SP . .
H81 H 0.2500 0.5000 0.2080 0.198 Uiso 0.50 2 calc SPR . .
C82 C 0.3216(14) 0.5003(6) 0.1677(6) 0.193(8) Uiso 0.50 1 d P . .
H82 H 0.3715 0.5017 0.1814 0.231 Uiso 0.50 1 calc PR . .
C83 C 0.3243(16) 0.4987(7) 0.1324(7) 0.215(9) Uiso 0.50 1 d P . .
H83 H 0.3750 0.4968 0.1193 0.258 Uiso 0.50 1 calc PR . .
C84 C 0.2500 0.5000 0.1173(9) 0.173(10) Uiso 0.50 2 d SPD . .
C85 C 0.2500 0.5000 0.0771(10) 0.46(4) Uiso 0.50 2 d SPD . .
H85A H 0.2637 0.4694 0.0684 0.686 Uiso 0.25 1 calc PR . .
H85B H 0.2918 0.5217 0.0684 0.686 Uiso 0.25 1 calc PR . .
H85C H 0.1945 0.5088 0.0684 0.686 Uiso 0.25 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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
C28 Na C1 174.11(18) . .
N6 Sr1 N5 120.04(9) . 2_655
N6 Sr1 N5 120.04(9) . .
N5 Sr1 N5 119.91(17) 2_655 .
N6 Sr1 C55 79.82(9) . 2_655
N5 Sr1 C55 57.03(12) 2_655 2_655
N5 Sr1 C55 136.15(13) . 2_655
N6 Sr1 C61 56.91(10) . 2_655
N5 Sr1 C61 78.21(12) 2_655 2_655
N5 Sr1 C61 138.67(12) . 2_655
C55 Sr1 C61 85.17(14) 2_655 2_655
N6 Sr1 C60 132.45(12) . 2_655
N5 Sr1 C60 56.56(14) 2_655 2_655
N5 Sr1 C60 82.83(15) . 2_655
C55 Sr1 C60 113.44(14) 2_655 2_655
C61 Sr1 C60 78.11(16) 2_655 2_655
N6 Sr1 C60 132.45(12) . .
N5 Sr1 C60 82.83(15) 2_655 .
N5 Sr1 C60 56.56(14) . .
C55 Sr1 C60 80.83(15) 2_655 .
C61 Sr1 C60 160.55(14) 2_655 .
C60 Sr1 C60 95.1(2) 2_655 .
N6 Sr1 Si1 101.19(3) . 2_655
N5 Sr1 Si1 25.64(9) 2_655 2_655
N5 Sr1 Si1 135.02(9) . 2_655
C55 Sr1 Si1 31.55(9) 2_655 2_655
C61 Sr1 Si1 77.96(9) 2_655 2_655
C60 Sr1 Si1 81.89(11) 2_655 2_655
C60 Sr1 Si1 83.06(11) . 2_655
N6 Sr1 Si1 101.19(3) . .
N5 Sr1 Si1 135.02(9) 2_655 .
N5 Sr1 Si1 25.64(9) . .
C55 Sr1 Si1 157.04(10) 2_655 .
C61 Sr1 Si1 114.86(9) 2_655 .
C60 Sr1 Si1 83.06(11) 2_655 .
C60 Sr1 Si1 81.89(11) . .
Si1 Sr1 Si1 157.63(5) 2_655 .
N6 Sr1 Si2 133.11(4) . 2_655
N5 Sr1 Si2 25.46(9) 2_655 2_655
N5 Sr1 Si2 102.63(10) . 2_655
C55 Sr1 Si2 82.48(9) 2_655 2_655
C61 Sr1 Si2 78.67(10) 2_655 2_655
C60 Sr1 Si2 31.25(11) 2_655 2_655
C60 Sr1 Si2 86.13(13) . 2_655
Si1 Sr1 Si2 51.05(4) 2_655 2_655
Si1 Sr1 Si2 111.32(4) . 2_655
N6 Sr1 Si2 133.11(4) . .
N5 Sr1 Si2 102.63(10) 2_655 .
N5 Sr1 Si2 25.46(9) . .
C55 Sr1 Si2 111.86(11) 2_655 .
C61 Sr1 Si2 160.52(11) 2_655 .
C60 Sr1 Si2 86.13(13) 2_655 .
C60 Sr1 Si2 31.25(11) . .
Si1 Sr1 Si2 111.32(4) 2_655 .
Si1 Sr1 Si2 51.05(4) . .
Si2 Sr1 Si2 93.78(7) 2_655 .
N6 Sr1 Si3 25.33(2) . .
N5 Sr1 Si3 132.85(9) 2_655 .
N5 Sr1 Si3 103.00(9) . .
C55 Sr1 Si3 79.05(8) 2_655 .
C61 Sr1 Si3 82.20(10) 2_655 .
C60 Sr1 Si3 155.44(12) 2_655 .
C60 Sr1 Si3 108.09(12) . .
Si1 Sr1 Si3 108.27(4) 2_655 .
Si1 Sr1 Si3 92.13(3) . .
Si2 Sr1 Si3 154.37(4) 2_655 .
Si2 Sr1 Si3 109.50(4) . .
N8 Sr2 N7 119.28(8) . .
N8 Sr2 N7 119.28(8) . 2_665
N7 Sr2 N7 121.43(16) . 2_665
N8 Sr2 C70 57.73(9) . 2_665
N7 Sr2 C70 127.10(12) . 2_665
N7 Sr2 C70 85.36(12) 2_665 2_665
N8 Sr2 C64 132.87(11) . 2_665
N7 Sr2 C64 83.28(13) . 2_665
N7 Sr2 C64 56.74(12) 2_665 2_665
C70 Sr2 C64 75.49(14) 2_665 2_665
N8 Sr2 Si6 26.00(3) . 2_665
N7 Sr2 Si6 130.01(8) . 2_665
N7 Sr2 Si6 103.67(8) 2_665 2_665
C70 Sr2 Si6 31.85(9) 2_665 2_665
C64 Sr2 Si6 107.32(11) 2_665 2_665
N8 Sr2 Si6 26.00(3) . .
N7 Sr2 Si6 103.67(8) . .
N7 Sr2 Si6 130.01(8) 2_665 .
C70 Sr2 Si6 83.66(9) 2_665 .
C64 Sr2 Si6 157.71(11) 2_665 .
Si6 Sr2 Si6 51.99(5) 2_665 .
N8 Sr2 Si4 134.17(3) . .
N7 Sr2 Si4 25.72(8) . .
N7 Sr2 Si4 102.67(8) 2_665 .
C70 Sr2 Si4 149.69(9) 2_665 .
C64 Sr2 Si4 84.56(11) 2_665 .
Si6 Sr2 Si4 153.45(4) 2_665 .
Si6 Sr2 Si4 110.97(4) . .
N8 Sr2 Si4 134.17(3) . 2_665
N7 Sr2 Si4 102.67(8) . 2_665
N7 Sr2 Si4 25.72(8) 2_665 2_665
C70 Sr2 Si4 83.15(9) 2_665 2_665
C64 Sr2 Si4 31.42(10) 2_665 2_665
Si6 Sr2 Si4 110.97(4) 2_665 2_665
Si6 Sr2 Si4 153.45(4) . 2_665
Si4 Sr2 Si4 91.67(5) . 2_665
N8 Sr2 Si5 101.78(3) . .
N7 Sr2 Si5 24.98(8) . .
N7 Sr2 Si5 134.96(8) 2_665 .
C70 Sr2 Si5 103.36(9) 2_665 .
C64 Sr2 Si5 82.42(10) 2_665 .
Si6 Sr2 Si5 106.25(4) 2_665 .
Si6 Sr2 Si5 95.01(4) . .
Si4 Sr2 Si5 50.69(4) . .
Si4 Sr2 Si5 110.42(4) 2_665 .
N8 Sr2 Si5 101.78(3) . 2_665
N7 Sr2 Si5 134.96(8) . 2_665
N7 Sr2 Si5 24.98(8) 2_665 2_665
C70 Sr2 Si5 89.26(9) 2_665 2_665
C64 Sr2 Si5 81.61(10) 2_665 2_665
Si6 Sr2 Si5 95.01(4) 2_665 2_665
Si6 Sr2 Si5 106.25(4) . 2_665
Si4 Sr2 Si5 110.42(4) . 2_665
Si4 Sr2 Si5 50.69(4) 2_665 2_665
Si5 Sr2 Si5 156.43(5) . 2_665
N5 Si1 C55 109.3(2) . .
N5 Si1 C57 114.8(2) . .
C55 Si1 C57 106.1(2) . .
N5 Si1 C56 113.0(2) . .
C55 Si1 C56 107.2(3) . .
C57 Si1 C56 105.9(2) . .
N5 Si1 Sr1 39.77(12) . .
C55 Si1 Sr1 69.93(15) . .
C57 Si1 Sr1 132.45(17) . .
C56 Si1 Sr1 120.76(17) . .
N5 Si2 C59 113.3(3) . .
N5 Si2 C60 109.8(2) . .
C59 Si2 C60 107.2(4) . .
N5 Si2 C58 114.9(3) . .
C59 Si2 C58 105.8(5) . .
C60 Si2 C58 105.3(4) . .
N5 Si2 Sr1 39.14(12) . .
C59 Si2 Sr1 121.4(3) . .
C60 Si2 Sr1 71.0(2) . .
C58 Si2 Sr1 131.8(3) . .
N6 Si3 C63 114.4(2) . .
N6 Si3 C61 108.7(2) . .
C63 Si3 C61 103.4(2) . .
N6 Si3 C62 112.4(3) . .
C63 Si3 C62 117.6(6) . .
C61 Si3 C62 98.1(7) . .
N6 Si3 C62A 114.4(5) . .
C63 Si3 C62A 87.6(8) . .
C61 Si3 C62A 125.6(6) . .
C62 Si3 C62A 35.3(5) . .
N6 Si3 Sr1 39.01(15) . .
C63 Si3 Sr1 121.0(2) . .
C61 Si3 Sr1 69.82(18) . .
C62 Si3 Sr1 121.4(6) . .
C62A Si3 Sr1 145.4(6) . .
N7 Si4 C65 115.2(3) . .
N7 Si4 C64 109.3(2) . .
C65 Si4 C64 107.9(3) . .
N7 Si4 C66 114.0(3) . .
C65 Si4 C66 104.8(4) . .
C64 Si4 C66 104.9(3) . .
N7 Si4 Sr2 39.68(11) . .
C65 Si4 Sr2 137.3(3) . .
C64 Si4 Sr2 70.61(16) . .
C66 Si4 Sr2 116.9(2) . .
N7 Si5 C69 109.49(19) . .
N7 Si5 C68 114.2(2) . .
C69 Si5 C68 106.1(3) . .
N7 Si5 C67 113.9(2) . .
C69 Si5 C67 105.7(3) . .
C68 Si5 C67 106.9(3) . .
N7 Si5 Sr2 38.49(11) . .
C69 Si5 Sr2 71.37(15) . .
C68 Si5 Sr2 131.52(19) . .
C67 Si5 Sr2 120.65(18) . .
N8 Si6 C72 113.7(2) . .
N8 Si6 C71 114.1(2) . .
C72 Si6 C71 108.2(4) . .
N8 Si6 C70 109.7(2) . .
C72 Si6 C70 105.6(3) . .
C71 Si6 C70 104.8(3) . .
N8 Si6 Sr2 40.11(15) . .
C72 Si6 Sr2 130.3(3) . .
C71 Si6 Sr2 121.0(2) . .
C70 Si6 Sr2 69.86(16) . .
C1 N1 C2 112.1(3) . .
C1 N1 C4 124.2(4) . .
C2 N1 C4 123.6(4) . .
C1 N2 C3 113.2(3) . .
C1 N2 C16 122.9(3) . .
C3 N2 C16 123.9(3) . .
C31 N3 C28 119.7(10) . .
C31 N3 C29 128.5(9) . .
C28 N3 C29 111.7(5) . .
C28 N3 C31A 129.0(11) . .
C29 N3 C31A 118.9(11) . .
C43A N4 C28 104.8(9) . .
C43A N4 C30 140.2(9) . .
C28 N4 C30 113.4(5) . .
C28 N4 C43 131.0(6) . .
C30 N4 C43 115.6(6) . .
Si1 N5 Si2 129.8(2) . .
Si1 N5 Sr1 114.59(17) . .
Si2 N5 Sr1 115.40(19) . .
Si3 N6 Si3 128.7(3) 2_655 .
Si3 N6 Sr1 115.67(16) 2_655 .
Si3 N6 Sr1 115.67(16) . .
Si5 N7 Si4 128.8(2) . .
Si5 N7 Sr2 116.53(17) . .
Si4 N7 Sr2 114.60(17) . .
Si6 N8 Si6 132.2(3) 2_665 .
Si6 N8 Sr2 113.90(15) 2_665 .
Si6 N8 Sr2 113.90(15) . .
N2 C1 N1 101.8(3) . .
N2 C1 Na 120.4(3) . .
N1 C1 Na 137.5(3) . .
C3 C2 N1 107.5(4) . .
C2 C3 N2 105.3(4) . .
C9 C4 C5 123.2(4) . .
C9 C4 N1 118.8(4) . .
C5 C4 N1 118.0(4) . .
C4 C5 C6 115.9(5) . .
C4 C5 C10 122.0(4) . .
C6 C5 C10 122.1(4) . .
C7 C6 C5 122.2(5) . .
C8 C7 C6 120.2(5) . .
C7 C8 C9 120.7(5) . .
C4 C9 C8 117.8(5) . .
C4 C9 C13A 114.8(9) . .
C8 C9 C13A 122.9(9) . .
C4 C9 C13 123.0(5) . .
C8 C9 C13 118.7(6) . .
C5 C10 C12 112.2(5) . .
C5 C10 C11 112.5(5) . .
C12 C10 C11 110.0(5) . .
C15 C13 C14 110.5(10) . .
C15 C13 C9 114.6(9) . .
C14 C13 C9 109.9(9) . .
C14A C13A C9 119.5(17) . .
C14A C13A C15A 113(2) . .
C9 C13A C15A 95.7(18) . .
C17 C16 C21 123.0(4) . .
C17 C16 N2 118.9(4) . .
C21 C16 N2 118.1(4) . .
C18 C17 C16 117.0(4) . .
C18 C17 C22 121.1(4) . .
C16 C17 C22 121.9(4) . .
C19 C18 C17 121.1(5) . .
C18 C19 C20 120.9(5) . .
C19 C20 C21 120.9(5) . .
C20 C21 C16 117.1(4) . .
C20 C21 C25 120.4(4) . .
C16 C21 C25 122.5(4) . .
C17 C22 C24 112.7(4) . .
C17 C22 C23 109.5(4) . .
C24 C22 C23 111.4(4) . .
C26 C25 C21 112.3(5) . .
C26 C25 C27 110.7(5) . .
C21 C25 C27 110.6(4) . .
N4 C28 N3 101.8(5) . .
N4 C28 Na 122.9(4) . .
N3 C28 Na 135.2(5) . .
C30 C29 N3 106.6(5) . .
C29 C30 N4 106.4(5) . .
N3 C31 C36 115.0(17) . .
N3 C31 C32 120(2) . .
C36 C31 C32 125.1(16) . .
C33 C32 C31 111(3) . .
C33 C32 C37 126(3) . .
C31 C32 C37 122.8(18) . .
C34 C33 C32 130(3) . .
C33 C34 C35 118.0(19) . .
C36 C35 C34 118.0(19) . .
C31 C36 C35 117(2) . .
C31 C36 C40 122.9(13) . .
C35 C36 C40 120(2) . .
C32 C37 C39 113.8(16) . .
C32 C37 C38 109.0(16) . .
C39 C37 C38 110.3(15) . .
C36 C40 C42 104.7(13) . .
C36 C40 C41 114.8(15) . .
C42 C40 C41 105.6(12) . .
C36A C31A C32A 123(2) . .
C36A C31A N3 123(3) . .
C32A C31A N3 114(2) . .
C31A C32A C33A 119(3) . .
C31A C32A C37A 127(2) . .
C33A C32A C37A 114(3) . .
C32A C33A C34A 117(2) . .
C35A C34A C33A 121(2) . .
C36A C35A C34A 120(3) . .
C35A C36A C31A 121(3) . .
C35A C36A C40A 116(2) . .
C31A C36A C40A 122(2) . .
C38A C37A C32A 114(2) . .
C38A C37A C39A 109(2) . .
C32A C37A C39A 111.6(19) . .
C42A C40A C36A 122(2) . .
C42A C40A C41A 120(2) . .
C36A C40A C41A 104(2) . .
C44 C43 C48 124.6(11) . .
C44 C43 N4 120.1(9) . .
C48 C43 N4 115.2(11) . .
C43 C44 C45 116.3(10) . .
C43 C44 C49 122.4(10) . .
C45 C44 C49 121.2(10) . .
C46 C45 C44 121.6(10) . .
C47 C46 C45 120.5(11) . .
C46 C47 C48 122.5(11) . .
C47 C48 C43 114.3(13) . .
C47 C48 C52 123.3(12) . .
C43 C48 C52 122.4(13) . .
C51 C49 C44 115.0(16) . .
C51 C49 C50 109.2(14) . .
C44 C49 C50 105.3(12) . .
C48 C52 C53 112.3(12) . .
C48 C52 C54 111.7(17) . .
C53 C52 C54 109.3(13) . .
N4 C43A C48A 122.0(18) . .
N4 C43A C44A 112.6(15) . .
C48A C43A C44A 124.8(18) . .
C45A C44A C43A 117.4(17) . .
C45A C44A C49A 118.2(17) . .
C43A C44A C49A 124.4(14) . .
C44A C45A C46A 116.6(19) . .
C47A C46A C45A 124.3(18) . .
C48A C47A C46A 117(2) . .
C43A C48A C47A 119(2) . .
C43A C48A C52A 119(2) . .
C47A C48A C52A 122(2) . .
C44A C49A C50A 113.8(17) . .
C44A C49A C51A 116(2) . .
C50A C49A C51A 108(2) . .
C54A C52A C53A 111(3) . .
C54A C52A C48A 108(3) . .
C53A C52A C48A 112(2) . .
Si2 C60 Sr1 77.74(18) . .
C82 C81 C82 127(4) 2_565 .
C81 C82 C83 118(3) . .
C84 C83 C82 114(3) . .
C83 C84 C83 129(4) 2_565 .
C83 C84 C85 116(2) 2_565 .
C83 C84 C85 116(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na C28 2.439(6) .
Na C1 2.452(4) .
Sr1 N6 2.461(5) .
Sr1 N5 2.461(3) 2_655
Sr1 N5 2.461(3) .
Sr1 C55 3.353(5) 2_655
Sr1 C61 3.374(5) 2_655
Sr1 C60 3.408(6) 2_655
Sr1 C60 3.408(6) .
Sr1 Si1 3.4981(13) 2_655
Sr1 Si1 3.4981(13) .
Sr1 Si2 3.5216(18) 2_655
Sr1 Si2 3.5216(18) .
Sr1 Si3 3.5234(16) .
Sr2 N8 2.455(5) .
Sr2 N7 2.464(3) .
Sr2 N7 2.464(3) 2_665
Sr2 C70 3.341(5) 2_665
Sr2 C64 3.384(5) 2_665
Sr2 Si6 3.4841(14) 2_665
Sr2 Si6 3.4841(14) .
Sr2 Si4 3.5091(14) .
Sr2 Si4 3.5091(14) 2_665
Sr2 Si5 3.5427(13) .
Sr2 Si5 3.5427(13) 2_665
Si1 N5 1.665(4) .
Si1 C55 1.868(5) .
Si1 C57 1.883(5) .
Si1 C56 1.889(5) .
Si2 N5 1.676(4) .
Si2 C59 1.847(8) .
Si2 C60 1.870(7) .
Si2 C58 1.900(7) .
Si3 N6 1.672(2) .
Si3 C63 1.872(5) .
Si3 C61 1.886(6) .
Si3 C62 1.903(9) .
Si3 C62A 1.987(19) .
Si4 N7 1.675(4) .
Si4 C65 1.864(6) .
Si4 C64 1.871(6) .
Si4 C66 1.875(6) .
Si5 N7 1.672(4) .
Si5 C69 1.883(5) .
Si5 C68 1.886(5) .
Si5 C67 1.889(5) .
Si6 N8 1.670(2) .
Si6 C72 1.853(6) .
Si6 C71 1.873(6) .
Si6 C70 1.878(5) .
N1 C1 1.367(5) .
N1 C2 1.377(5) .
N1 C4 1.444(5) .
N2 C1 1.365(5) .
N2 C3 1.384(5) .
N2 C16 1.444(5) .
N3 C31 1.252(16) .
N3 C28 1.375(6) .
N3 C29 1.390(5) .
N3 C31A 1.73(2) .
N4 C43A 1.322(19) .
N4 C28 1.358(7) .
N4 C30 1.372(6) .
N4 C43 1.578(13) .
N6 Si3 1.672(2) 2_655
N8 Si6 1.670(2) 2_665
C2 C3 1.342(6) .
C4 C9 1.386(6) .
C4 C5 1.391(6) .
C5 C6 1.397(6) .
C5 C10 1.501(6) .
C6 C7 1.367(7) .
C7 C8 1.366(7) .
C8 C9 1.392(6) .
C9 C13A 1.499(19) .
C9 C13 1.587(14) .
C10 C12 1.506(7) .
C10 C11 1.534(7) .
C13 C15 1.519(15) .
C13 C14 1.519(12) .
C13A C14A 1.49(3) .
C13A C15A 1.54(3) .
C16 C17 1.394(6) .
C16 C21 1.402(6) .
C17 C18 1.390(6) .
C17 C22 1.514(6) .
C18 C19 1.371(6) .
C19 C20 1.376(6) .
C20 C21 1.386(6) .
C21 C25 1.519(6) .
C22 C24 1.532(6) .
C22 C23 1.540(6) .
C25 C26 1.495(7) .
C25 C27 1.526(7) .
C29 C30 1.336(6) .
C31 C36 1.40(3) .
C31 C32 1.42(4) .
C32 C33 1.36(2) .
C32 C37 1.48(3) .
C33 C34 1.28(3) .
C34 C35 1.46(4) .
C35 C36 1.41(4) .
C36 C40 1.544(18) .
C37 C39 1.51(3) .
C37 C38 1.58(2) .
C40 C42 1.57(2) .
C40 C41 1.573(16) .
C31A C36A 1.36(4) .
C31A C32A 1.38(5) .
C32A C33A 1.41(5) .
C32A C37A 1.50(5) .
C33A C34A 1.48(6) .
C34A C35A 1.38(6) .
C35A C36A 1.35(5) .
C36A C40A 1.547(19) .
C37A C38A 1.49(3) .
C37A C39A 1.56(4) .
C40A C42A 1.41(3) .
C40A C41A 1.558(19) .
C43 C44 1.374(16) .
C43 C48 1.431(16) .
C44 C45 1.402(14) .
C44 C49 1.523(16) .
C45 C46 1.384(14) .
C46 C47 1.339(19) .
C47 C48 1.43(2) .
C48 C52 1.52(2) .
C49 C51 1.43(3) .
C49 C50 1.57(2) .
C52 C53 1.52(2) .
C52 C54 1.55(3) .
C43A C48A 1.35(3) .
C43A C44A 1.43(3) .
C44A C45A 1.36(2) .
C44A C49A 1.48(3) .
C45A C46A 1.42(3) .
C46A C47A 1.40(4) .
C47A C48A 1.35(3) .
C48A C52A 1.56(4) .
C49A C50A 1.48(3) .
C49A C51A 1.524(18) .
C52A C54A 1.541(19) .
C52A C53A 1.54(3) .
C81 C82 1.28(2) 2_565
C81 C82 1.28(2) .
C82 C83 1.33(3) .
C83 C84 1.32(2) .
C84 C83 1.32(2) 2_565
C84 C85 1.51(2) .
