#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:58:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179356 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/53/4325335.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_4325335
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         'C54 H72 K N4, C18 H54 N3 Si6 Sr, C7 H8'
_chemical_formula_sum            'C79 H134 K N7 Si6 Sr'
_chemical_formula_weight         1477.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 96.6690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.90140(10)
_cell_length_b                   18.94360(10)
_cell_length_c                   28.9610(2)
_cell_measurement_reflns_used    127648
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     9209.80(10)
_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., Institüt 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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '482 1.4 degree images with Φ and 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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            131455
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       block
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         20750
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0457P)²+5.7037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                14603
_reflns_number_total             20750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2005634_si_001_08.cif
_cod_data_source_block           compound8
_cod_database_code               4325335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr Sr 0.496293(14) 0.519249(11) 0.231513(7) 0.04018(7) Uani 1 1 d . . .
K1 K 0.5000 0.0000 0.5000 0.0636(3) Uani 1 2 d S . .
K2 K 0.0000 0.5000 0.5000 0.0686(3) Uani 1 2 d S . .
Si1 Si 0.60305(5) 0.38747(4) 0.17874(3) 0.05352(19) Uani 1 1 d . . .
Si2 Si 0.50216(4) 0.48645(4) 0.11294(2) 0.04368(16) Uani 1 1 d . . .
Si3 Si 0.43567(4) 0.69634(4) 0.24335(2) 0.04426(16) Uani 1 1 d . . .
Si4 Si 0.60974(5) 0.67381(4) 0.22977(3) 0.05044(18) Uani 1 1 d . . .
Si5 Si 0.47713(5) 0.48235(4) 0.34746(2) 0.05348(19) Uani 1 1 d . . .
Si6 Si 0.35213(6) 0.41280(5) 0.27755(3) 0.0722(3) Uani 1 1 d . . .
N1 N 0.18552(10) 0.37151(9) 0.54708(6) 0.0319(4) Uani 1 1 d . . .
N2 N 0.11689(10) 0.42523(9) 0.59287(6) 0.0323(4) Uani 1 1 d . . .
N3 N 0.56521(10) 0.20415(9) 0.48166(7) 0.0362(4) Uani 1 1 d . . .
N4 N 0.44591(10) 0.17238(9) 0.48539(6) 0.0322(4) Uani 1 1 d . . .
N5 N 0.53948(12) 0.45398(10) 0.16486(6) 0.0401(4) Uani 1 1 d . . .
N6 N 0.51701(12) 0.64819(10) 0.23707(6) 0.0398(4) Uani 1 1 d . . .
N7 N 0.43353(13) 0.46111(11) 0.29427(7) 0.0515(5) Uani 1 1 d . . .
C1 C 0.12407(13) 0.41766(11) 0.54659(7) 0.0331(5) Uani 1 1 d . . .
C2 C 0.17239(13) 0.38596(12) 0.62077(8) 0.0386(5) Uani 1 1 d . . .
H2 H 0.1787 0.3837 0.6538 0.046 Uiso 1 1 calc R . .
C3 C 0.21556(14) 0.35173(12) 0.59181(7) 0.0387(5) Uani 1 1 d . . .
H3 H 0.2584 0.3201 0.6003 0.046 Uiso 1 1 calc R . .
C4 C 0.21297(13) 0.34792(12) 0.50422(7) 0.0344(5) Uani 1 1 d . . .
C5 C 0.17710(13) 0.28844(12) 0.48204(8) 0.0387(5) Uani 1 1 d . . .
C6 C 0.19980(15) 0.27045(14) 0.43891(8) 0.0475(6) Uani 1 1 d . . .
H6 H 0.1776 0.2297 0.4233 0.057 Uiso 1 1 calc R . .
C7 C 0.25385(15) 0.31058(15) 0.41839(9) 0.0502(6) Uani 1 1 d . . .
H7 H 0.2673 0.2981 0.3885 0.060 Uiso 1 1 calc R . .
C8 C 0.28867(15) 0.36907(14) 0.44105(8) 0.0459(6) Uani 1 1 d . . .
H8 H 0.3261 0.3963 0.4266 0.055 Uiso 1 1 calc R . .
C9 C 0.26951(13) 0.38870(12) 0.48497(8) 0.0390(5) Uani 1 1 d . . .
C10 C 0.11464(14) 0.24500(13) 0.50267(9) 0.0449(6) Uani 1 1 d . . .
H10 H 0.1047 0.2675 0.5327 0.054 Uiso 1 1 calc R . .
C11 C 0.03618(16) 0.24451(19) 0.47071(12) 0.0713(9) Uani 1 1 d . . .
H11A H 0.0189 0.2932 0.4640 0.107 Uiso 1 1 calc R . .
H11B H -0.0044 0.2197 0.4860 0.107 Uiso 1 1 calc R . .
H11C H 0.0437 0.2204 0.4416 0.107 Uiso 1 1 calc R . .
C12 C 0.14376(19) 0.16975(15) 0.51315(12) 0.0673(8) Uani 1 1 d . . .
H12A H 0.1552 0.1469 0.4843 0.101 Uiso 1 1 calc R . .
H12B H 0.1024 0.1430 0.5266 0.101 Uiso 1 1 calc R . .
H12C H 0.1923 0.1710 0.5352 0.101 Uiso 1 1 calc R . .
C13 C 0.30755(15) 0.45314(13) 0.50921(9) 0.0488(6) Uani 1 1 d . . .
H13 H 0.2947 0.4525 0.5421 0.059 Uiso 1 1 calc R . .
C14 C 0.39820(18) 0.45178(18) 0.51055(12) 0.0715(9) Uani 1 1 d . . .
H14A H 0.4192 0.4088 0.5263 0.107 Uiso 1 1 calc R . .
H14B H 0.4210 0.4932 0.5274 0.107 Uiso 1 1 calc R . .
H14C H 0.4126 0.4525 0.4787 0.107 Uiso 1 1 calc R . .
C15 C 0.2722(2) 0.52051(15) 0.48643(12) 0.0710(9) Uani 1 1 d . . .
H15A H 0.2839 0.5225 0.4541 0.107 Uiso 1 1 calc R . .
H15B H 0.2957 0.5617 0.5034 0.107 Uiso 1 1 calc R . .
H15C H 0.2144 0.5207 0.4872 0.107 Uiso 1 1 calc R . .
C16 C 0.05954(13) 0.47527(12) 0.60698(7) 0.0375(5) Uani 1 1 d . . .
C17 C 0.08126(15) 0.54668(13) 0.60937(9) 0.0460(6) Uani 1 1 d . . .
C18 C 0.02174(18) 0.59515(15) 0.61682(11) 0.0646(8) Uani 1 1 d . . .
H18 H 0.0340 0.6441 0.6183 0.077 Uiso 1 1 calc R . .
C19 C -0.05446(18) 0.57306(18) 0.62198(12) 0.0726(10) Uani 1 1 d . . .
H19 H -0.0942 0.6070 0.6265 0.087 Uiso 1 1 calc R . .
C20 C -0.07344(17) 0.50244(18) 0.62059(10) 0.0618(8) Uani 1 1 d . . .
H20 H -0.1260 0.4882 0.6249 0.074 Uiso 1 1 calc R . .
C21 C -0.01691(14) 0.45117(14) 0.61301(8) 0.0448(6) Uani 1 1 d . . .
C22 C 0.16549(16) 0.57091(13) 0.60458(10) 0.0532(7) Uani 1 1 d . . .
H22 H 0.1922 0.5324 0.5886 0.064 Uiso 1 1 calc R . .
C23 C 0.1688(2) 0.63757(16) 0.57534(10) 0.0658(8) Uani 1 1 d . . .
H23A H 0.1365 0.6309 0.5453 0.099 Uiso 1 1 calc R . .
H23B H 0.2242 0.6470 0.5702 0.099 Uiso 1 1 calc R . .
H23C H 0.1481 0.6776 0.5917 0.099 Uiso 1 1 calc R . .
C24 C 0.21245(19) 0.58147(17) 0.65224(12) 0.0739(9) Uani 1 1 d . . .
H24A H 0.1871 0.6185 0.6691 0.111 Uiso 1 1 calc R . .
H24B H 0.2671 0.5955 0.6485 0.111 Uiso 1 1 calc R . .
H24C H 0.2133 0.5372 0.6698 0.111 Uiso 1 1 calc R . .
C25 C -0.03803(15) 0.37337(15) 0.60991(9) 0.0532(7) Uani 1 1 d . . .
H25 H 0.0112 0.3460 0.6209 0.064 Uiso 1 1 calc R . .
C26 C -0.06486(19) 0.35102(16) 0.56001(10) 0.0630(8) Uani 1 1 d . . .
H26A H -0.1130 0.3773 0.5482 0.094 Uiso 1 1 calc R . .
H26B H -0.0764 0.3003 0.5591 0.094 Uiso 1 1 calc R . .
H26C H -0.0224 0.3611 0.5406 0.094 Uiso 1 1 calc R . .
C27 C -0.1023(2) 0.3526(2) 0.64044(12) 0.0866(11) Uani 1 1 d . . .
H27A H -0.0871 0.3694 0.6722 0.130 Uiso 1 1 calc R . .
H27B H -0.1079 0.3012 0.6406 0.130 Uiso 1 1 calc R . .
H27C H -0.1532 0.3741 0.6280 0.130 Uiso 1 1 calc R . .
C28 C 0.52127(12) 0.14551(11) 0.48711(8) 0.0337(5) Uani 1 1 d . . .
C29 C 0.51939(14) 0.26503(12) 0.47694(9) 0.0443(6) Uani 1 1 d . . .
H29 H 0.5379 0.3117 0.4727 0.053 Uiso 1 1 calc R . .
C30 C 0.44372(14) 0.24508(12) 0.47947(8) 0.0408(5) Uani 1 1 d . . .
H30 H 0.3981 0.2747 0.4776 0.049 Uiso 1 1 calc R . .
C31 C 0.65080(13) 0.20065(12) 0.48195(9) 0.0410(5) Uani 1 1 d . . .
C32 C 0.69781(14) 0.20567(13) 0.52486(10) 0.0494(6) Uani 1 1 d . B .
C33 C 0.77979(16) 0.19735(15) 0.52461(12) 0.0633(8) Uani 1 1 d . . .
H33 H 0.8139 0.2001 0.5530 0.076 Uiso 1 1 calc R . .
C34 C 0.81180(17) 0.18520(16) 0.48399(14) 0.0712(9) Uani 1 1 d . . .
H34 H 0.8678 0.1795 0.4847 0.085 Uiso 1 1 calc R . .
C35 C 0.76442(16) 0.18108(15) 0.44240(12) 0.0629(8) Uani 1 1 d . . .
H35 H 0.7880 0.1728 0.4147 0.076 Uiso 1 1 calc R . .
C36 C 0.68155(15) 0.18893(13) 0.44013(10) 0.0489(6) Uani 1 1 d . . .
C37 C 0.66193(16) 0.21541(14) 0.57008(10) 0.0535(7) Uani 1 1 d . . .
H37 H 0.6057 0.2313 0.5617 0.064 Uiso 1 1 calc R A 1
C38 C 0.6587(3) 0.1452(2) 0.59653(13) 0.0654(14) Uani 0.807(9) 1 d P B 1
H38A H 0.6284 0.1105 0.5766 0.098 Uiso 0.807(9) 1 calc PR B 1
H38B H 0.6326 0.1528 0.6246 0.098 Uiso 0.807(9) 1 calc PR B 1
H38C H 0.7129 0.1278 0.6052 0.098 Uiso 0.807(9) 1 calc PR B 1
C39 C 0.7033(3) 0.2716(3) 0.6030(2) 0.0870(19) Uani 0.807(9) 1 d P B 1
H39A H 0.7560 0.2544 0.6159 0.131 Uiso 0.807(9) 1 calc PR B 1
H39B H 0.6710 0.2807 0.6284 0.131 Uiso 0.807(9) 1 calc PR B 1
H39C H 0.7092 0.3154 0.5857 0.131 Uiso 0.807(9) 1 calc PR B 1
C38A C 0.7072(14) 0.1712(11) 0.6049(7) 0.074(6) Uiso 0.193(9) 1 d P B 2
H38D H 0.7039 0.1218 0.5947 0.111 Uiso 0.193(9) 1 calc PR B 2
H38E H 0.6853 0.1758 0.6346 0.111 Uiso 0.193(9) 1 calc PR B 2
H38F H 0.7631 0.1862 0.6087 0.111 Uiso 0.193(9) 1 calc PR B 2
C39A C 0.6737(14) 0.2938(11) 0.5774(8) 0.077(6) Uiso 0.193(9) 1 d P B 2
H39D H 0.7307 0.3042 0.5837 0.115 Uiso 0.193(9) 1 calc PR B 2
H39E H 0.6467 0.3090 0.6039 0.115 Uiso 0.193(9) 1 calc PR B 2
H39F H 0.6512 0.3191 0.5494 0.115 Uiso 0.193(9) 1 calc PR B 2
C40 C 0.62936(16) 0.18183(15) 0.39401(9) 0.0534(7) Uani 1 1 d . . .
H40 H 0.5728 0.1888 0.4000 0.064 Uiso 1 1 calc R . .
C41 C 0.6361(2) 0.10871(17) 0.37365(12) 0.0772(9) Uani 1 1 d . . .
H41A H 0.6904 0.1014 0.3659 0.116 Uiso 1 1 calc R . .
H41B H 0.5983 0.1042 0.3455 0.116 Uiso 1 1 calc R . .
H41C H 0.6239 0.0733 0.3964 0.116 Uiso 1 1 calc R . .
C42 C 0.6490(2) 0.23859(19) 0.35941(13) 0.0831(10) Uani 1 1 d . . .
H42A H 0.6440 0.2854 0.3732 0.125 Uiso 1 1 calc R . .
H42B H 0.6118 0.2348 0.3309 0.125 Uiso 1 1 calc R . .
H42C H 0.7036 0.2319 0.3520 0.125 Uiso 1 1 calc R . .
C43 C 0.38073(12) 0.12511(11) 0.49104(7) 0.0322(5) Uani 1 1 d . . .
C44 C 0.34028(12) 0.09431(12) 0.45142(8) 0.0375(5) Uani 1 1 d . . .
C45 C 0.28526(14) 0.04136(13) 0.45811(9) 0.0459(6) Uani 1 1 d . . .
H45 H 0.2565 0.0193 0.4319 0.055 Uiso 1 1 calc R . .
C46 C 0.27192(14) 0.02051(13) 0.50224(9) 0.0472(6) Uani 1 1 d . . .
H46 H 0.2352 -0.0164 0.5061 0.057 Uiso 1 1 calc R . .
C47 C 0.31196(14) 0.05319(13) 0.54094(9) 0.0423(5) Uani 1 1 d . . .
H47 H 0.3014 0.0391 0.5711 0.051 Uiso 1 1 calc R . .
C48 C 0.36739(12) 0.10639(11) 0.53631(8) 0.0346(5) Uani 1 1 d . . .
C49 C 0.35942(15) 0.11422(15) 0.40288(8) 0.0489(6) Uani 1 1 d . . .
H49 H 0.3824 0.1629 0.4050 0.059 Uiso 1 1 calc R . .
C50 C 0.28697(17) 0.11632(18) 0.36671(10) 0.0656(8) Uani 1 1 d . . .
H50A H 0.3014 0.1383 0.3382 0.098 Uiso 1 1 calc R . .
H50B H 0.2447 0.1439 0.3786 0.098 Uiso 1 1 calc R . .
H50C H 0.2680 0.0681 0.3599 0.098 Uiso 1 1 calc R . .
C51 C 0.42300(18) 0.0656(2) 0.38782(11) 0.0726(9) Uani 1 1 d . . .
H51A H 0.4029 0.0171 0.3860 0.109 Uiso 1 1 calc R . .
H51B H 0.4707 0.0681 0.4105 0.109 Uiso 1 1 calc R . .
H51C H 0.4365 0.0804 0.3573 0.109 Uiso 1 1 calc R . .
C52 C 0.41172(14) 0.14319(13) 0.57858(8) 0.0417(5) Uani 1 1 d . . .
H52 H 0.4648 0.1582 0.5700 0.050 Uiso 1 1 calc R . .
C53 C 0.42663(17) 0.09594(15) 0.62143(9) 0.0556(7) Uani 1 1 d . . .
H53A H 0.3758 0.0847 0.6329 0.083 Uiso 1 1 calc R . .
H53B H 0.4612 0.1206 0.6458 0.083 Uiso 1 1 calc R . .
H53C H 0.4525 0.0522 0.6132 0.083 Uiso 1 1 calc R . .
C54 C 0.36683(17) 0.20992(14) 0.58990(9) 0.0524(6) Uani 1 1 d . . .
H54A H 0.3584 0.2400 0.5622 0.079 Uiso 1 1 calc R . .
H54B H 0.3981 0.2357 0.6151 0.079 Uiso 1 1 calc R . .
H54C H 0.3152 0.1968 0.5997 0.079 Uiso 1 1 calc R . .
C55 C 0.6213(2) 0.37923(18) 0.24379(10) 0.0746(9) Uani 1 1 d . . .
H55A H 0.6482 0.4218 0.2568 0.112 Uiso 1 1 calc R . .
H55B H 0.6549 0.3379 0.2520 0.112 Uiso 1 1 calc R . .
H55C H 0.5703 0.3737 0.2564 0.112 Uiso 1 1 calc R . .
C56 C 0.5672(3) 0.29886(18) 0.15604(15) 0.1082(15) Uani 1 1 d . . .
H56A H 0.5156 0.2884 0.1667 0.162 Uiso 1 1 calc R . .
H56B H 0.6059 0.2626 0.1676 0.162 Uiso 1 1 calc R . .
H56C H 0.5616 0.2994 0.1220 0.162 Uiso 1 1 calc R . .
C57 C 0.7038(2) 0.3996(2) 0.15860(13) 0.0842(11) Uani 1 1 d . . .
H57A H 0.6985 0.3998 0.1245 0.126 Uiso 1 1 calc R . .
H57B H 0.7388 0.3609 0.1704 0.126 Uiso 1 1 calc R . .
H57C H 0.7266 0.4446 0.1703 0.126 Uiso 1 1 calc R . .
C58 C 0.4403(2) 0.4220(2) 0.07478(11) 0.0816(10) Uani 1 1 d . . .
H58A H 0.4740 0.3830 0.0665 0.122 Uiso 1 1 calc R . .
H58B H 0.4170 0.4460 0.0464 0.122 Uiso 1 1 calc R . .
H58C H 0.3976 0.4035 0.0915 0.122 Uiso 1 1 calc R . .
C59 C 0.5779(2) 0.52339(18) 0.07712(10) 0.0696(9) Uani 1 1 d . . .
H59A H 0.6099 0.5592 0.0952 0.104 Uiso 1 1 calc R . .
H59B H 0.5507 0.5449 0.0489 0.104 Uiso 1 1 calc R . .
H59C H 0.6127 0.4853 0.0686 0.104 Uiso 1 1 calc R . .
C60 C 0.43204(18) 0.56126(17) 0.12241(10) 0.0617(8) Uani 1 1 d . . .
H60A H 0.3893 0.5439 0.1396 0.093 Uiso 1 1 calc R . .
H60B H 0.4090 0.5800 0.0923 0.093 Uiso 1 1 calc R . .
H60C H 0.4614 0.5988 0.1403 0.093 Uiso 1 1 calc R . .
C61 C 0.34838(16) 0.63597(16) 0.24668(10) 0.0595(7) Uani 1 1 d . . .
H61A H 0.3370 0.6103 0.2173 0.089 Uiso 1 1 calc R . .
H61B H 0.3016 0.6639 0.2524 0.089 Uiso 1 1 calc R . .
H61C H 0.3609 0.6022 0.2721 0.089 Uiso 1 1 calc R . .
C62 C 0.4051(2) 0.75844(17) 0.19371(11) 0.0730(9) Uani 1 1 d . . .
H62A H 0.4444 0.7964 0.1936 0.110 Uiso 1 1 calc R . .
H62B H 0.3528 0.7787 0.1974 0.110 Uiso 1 1 calc R . .
H62C H 0.4020 0.7325 0.1643 0.110 Uiso 1 1 calc R . .
C63 C 0.4445(2) 0.75158(19) 0.29758(11) 0.0771(9) Uani 1 1 d . . .
H63A H 0.4556 0.7210 0.3248 0.116 Uiso 1 1 calc R . .
H63B H 0.3945 0.7770 0.2994 0.116 Uiso 1 1 calc R . .
H63C H 0.4881 0.7855 0.2968 0.116 Uiso 1 1 calc R . .
C64 C 0.67474(18) 0.59425(16) 0.22634(12) 0.0684(8) Uani 1 1 d . . .
H64A H 0.6792 0.5689 0.2560 0.103 Uiso 1 1 calc R . .
H64B H 0.7278 0.6092 0.2197 0.103 Uiso 1 1 calc R . .
H64C H 0.6512 0.5631 0.2015 0.103 Uiso 1 1 calc R . .
C65 C 0.6617(2) 0.7280(2) 0.27848(17) 0.1192(18) Uani 1 1 d . . .
H65A H 0.6392 0.7757 0.2774 0.179 Uiso 1 1 calc R . .
H65B H 0.7187 0.7306 0.2752 0.179 Uiso 1 1 calc R . .
H65C H 0.6544 0.7060 0.3083 0.179 Uiso 1 1 calc R . .
C66 C 0.6154(3) 0.7237(2) 0.17432(16) 0.1136(16) Uani 1 1 d . . .
H66A H 0.5891 0.6964 0.1482 0.170 Uiso 1 1 calc R . .
H66B H 0.6714 0.7312 0.1698 0.170 Uiso 1 1 calc R . .
H66C H 0.5887 0.7694 0.1760 0.170 Uiso 1 1 calc R . .
C67 C 0.4164(2) 0.54352(18) 0.38049(11) 0.0747(9) Uani 1 1 d . . .
H67A H 0.4102 0.5890 0.3643 0.112 Uiso 1 1 calc R . .
H67B H 0.4436 0.5507 0.4119 0.112 Uiso 1 1 calc R . .
H67C H 0.3638 0.5227 0.3824 0.112 Uiso 1 1 calc R . .
C68 C 0.57288(19) 0.53057(18) 0.34256(10) 0.0685(8) Uani 1 1 d . . .
H68A H 0.6088 0.5002 0.3272 0.103 Uiso 1 1 calc R . .
H68B H 0.5981 0.5430 0.3737 0.103 Uiso 1 1 calc R . .
H68C H 0.5618 0.5737 0.3243 0.103 Uiso 1 1 calc R . .
C69 C 0.5040(2) 0.40428(17) 0.38608(11) 0.0792(10) Uani 1 1 d . . .
H69A H 0.4555 0.3785 0.3911 0.119 Uiso 1 1 calc R . .
H69B H 0.5307 0.4206 0.4160 0.119 Uiso 1 1 calc R . .
H69C H 0.5398 0.3730 0.3713 0.119 Uiso 1 1 calc R . .
C70 C 0.3656(3) 0.3154(2) 0.2892(2) 0.1274(18) Uani 1 1 d . . .
H70A H 0.4083 0.2973 0.2723 0.191 Uiso 1 1 calc R . .
H70B H 0.3159 0.2906 0.2787 0.191 Uiso 1 1 calc R . .
H70C H 0.3795 0.3077 0.3226 0.191 Uiso 1 1 calc R . .
C71 C 0.2604(2) 0.4395(2) 0.30437(14) 0.0972(13) Uani 1 1 d . . .
H71A H 0.2693 0.4320 0.3381 0.146 Uiso 1 1 calc R . .
H71B H 0.2151 0.4108 0.2911 0.146 Uiso 1 1 calc R . .
H71C H 0.2491 0.4895 0.2979 0.146 Uiso 1 1 calc R . .
C72 C 0.3262(3) 0.4226(2) 0.21265(13) 0.1037(14) Uani 1 1 d . . .
H72A H 0.3158 0.4724 0.2050 0.155 Uiso 1 1 calc R . .
H72B H 0.2785 0.3947 0.2025 0.155 Uiso 1 1 calc R . .
H72C H 0.3707 0.4058 0.1968 0.155 Uiso 1 1 calc R . .
C73 C 0.5309(8) 0.9439(4) 0.2484(2) 0.301(7) Uani 1 1 d D . .
H73A H 0.4805 0.9268 0.2578 0.452 Uiso 1 1 calc R . .
H73B H 0.5754 0.9247 0.2694 0.452 Uiso 1 1 calc R . .
H73C H 0.5357 0.9285 0.2165 0.452 Uiso 1 1 calc R . .
C74 C 0.5325(5) 1.0115(3) 0.25029(13) 0.230(6) Uani 1 1 d GD . .
C75 C 0.4609(4) 1.0397(5) 0.26083(12) 0.315(9) Uani 1 1 d G . .
H75 H 0.4186 1.0093 0.2669 0.378 Uiso 1 1 calc R . .
C76 C 0.4511(3) 1.1125(5) 0.26257(13) 0.254(7) Uani 1 1 d G . .
H76 H 0.4021 1.1318 0.2698 0.304 Uiso 1 1 calc R . .
C77 C 0.5130(4) 1.1570(3) 0.25375(14) 0.181(3) Uani 1 1 d G . .
H77 H 0.5063 1.2068 0.2549 0.217 Uiso 1 1 calc R . .
C78 C 0.5846(3) 1.1288(3) 0.24321(12) 0.145(2) Uani 1 1 d G . .
H78 H 0.6269 1.1592 0.2372 0.174 Uiso 1 1 calc R . .
C79 C 0.5944(3) 1.0560(3) 0.24147(11) 0.154(3) Uani 1 1 d G . .
H79 H 0.6434 1.0367 0.2343 0.184 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'
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'
Sr Sr -1.5307 3.2498 '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'
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
N7 Sr N6 117.59(7) . .
N7 Sr N5 122.88(7) . .
N6 Sr N5 119.53(6) . .
N7 Sr Si5 26.36(6) . .
N6 Sr Si5 99.44(4) . .
N5 Sr Si5 136.17(5) . .
N7 Sr Si2 134.95(6) . .
N6 Sr Si2 102.68(4) . .
N5 Sr Si2 26.03(5) . .
Si5 Sr Si2 157.879(19) . .
N7 Sr Si4 131.79(6) . .
N6 Sr Si4 25.96(5) . .
N5 Sr Si4 101.24(5) . .
Si5 Sr Si4 107.10(2) . .
Si2 Sr Si4 93.229(18) . .
N7 Sr Si1 106.75(5) . .
N6 Sr Si1 130.67(5) . .
N5 Sr Si1 25.37(5) . .
Si5 Sr Si1 112.646(18) . .
Si2 Sr Si1 51.392(18) . .
Si4 Sr Si1 106.059(19) . .
N7 Sr Si3 101.41(5) . .
N6 Sr Si3 25.31(5) . .
N5 Sr Si3 131.70(5) . .
Si5 Sr Si3 92.091(17) . .
Si2 Sr Si3 107.753(17) . .
Si4 Sr Si3 51.227(18) . .
Si1 Sr Si3 151.794(18) . .
N7 Sr Si6 25.16(6) . .
N6 Sr Si6 129.58(5) . .
N5 Sr Si6 106.72(5) . .
Si5 Sr Si6 51.48(2) . .
Si2 Sr Si6 111.55(2) . .
Si4 Sr Si6 152.02(2) . .
Si1 Sr Si6 99.73(2) . .
Si3 Sr Si6 106.50(2) . .
C28 K1 C28 180.0 . 3_656
C28 K1 C43 131.95(6) . 3_656
C28 K1 C43 48.05(6) 3_656 3_656
C28 K1 C43 48.05(6) . .
C28 K1 C43 131.95(6) 3_656 .
C43 K1 C43 180.0 3_656 .
C28 K1 C48 117.25(6) . 3_656
C28 K1 C48 62.75(6) 3_656 3_656
C43 K1 C48 25.19(5) 3_656 3_656
C43 K1 C48 154.81(5) . 3_656
C28 K1 C48 62.75(6) . .
C28 K1 C48 117.25(6) 3_656 .
C43 K1 C48 154.81(5) 3_656 .
C43 K1 C48 25.19(5) . .
C48 K1 C48 180.000(1) 3_656 .
C28 K1 C44 62.46(6) . .
C28 K1 C44 117.54(6) 3_656 .
C43 K1 C44 155.82(5) 3_656 .
C43 K1 C44 24.18(5) . .
C48 K1 C44 136.85(5) 3_656 .
C48 K1 C44 43.15(5) . .
C28 K1 C44 117.54(6) . 3_656
C28 K1 C44 62.46(6) 3_656 3_656
C43 K1 C44 24.18(5) 3_656 3_656
C43 K1 C44 155.82(5) . 3_656
C48 K1 C44 43.15(5) 3_656 3_656
C48 K1 C44 136.85(5) . 3_656
C44 K1 C44 180.00(7) . 3_656
C28 K1 N4 157.03(5) . 3_656
C28 K1 N4 22.97(5) 3_656 3_656
C43 K1 N4 25.09(5) 3_656 3_656
C43 K1 N4 154.91(5) . 3_656
C48 K1 N4 42.78(5) 3_656 3_656
C48 K1 N4 137.22(5) . 3_656
C44 K1 N4 138.06(5) . 3_656
C44 K1 N4 41.94(5) 3_656 3_656
C28 K1 N4 22.97(5) . .
C28 K1 N4 157.03(5) 3_656 .
C43 K1 N4 154.91(5) 3_656 .
C43 K1 N4 25.09(5) . .
C48 K1 N4 137.22(5) 3_656 .
C48 K1 N4 42.78(5) . .
C44 K1 N4 41.94(5) . .
C44 K1 N4 138.06(5) 3_656 .
N4 K1 N4 180.0 3_656 .
C1 K2 C1 180.00(8) 3_566 .
C1 K2 C16 47.18(6) 3_566 3_566
C1 K2 C16 132.82(6) . 3_566
C1 K2 C16 132.82(6) 3_566 .
C1 K2 C16 47.18(6) . .
C16 K2 C16 180.0 3_566 .
C1 K2 C17 60.31(6) 3_566 3_566
C1 K2 C17 119.69(6) . 3_566
C16 K2 C17 24.17(6) 3_566 3_566
C16 K2 C17 155.83(6) . 3_566
C1 K2 C17 119.69(6) 3_566 .
C1 K2 C17 60.31(6) . .
C16 K2 C17 155.83(6) 3_566 .
C16 K2 C17 24.17(6) . .
C17 K2 C17 180.0 3_566 .
C1 K2 C21 62.43(6) 3_566 3_566
C1 K2 C21 117.57(6) . 3_566
C16 K2 C21 23.98(6) 3_566 3_566
C16 K2 C21 156.02(6) . 3_566
C17 K2 C21 42.10(6) 3_566 3_566
C17 K2 C21 137.90(6) . 3_566
C1 K2 C21 117.57(6) 3_566 .
C1 K2 C21 62.43(6) . .
C16 K2 C21 156.02(6) 3_566 .
C16 K2 C21 23.98(6) . .
C17 K2 C21 137.90(6) 3_566 .
C17 K2 C21 42.10(6) . .
C21 K2 C21 180.0 3_566 .
C1 K2 N2 22.47(5) 3_566 3_566
C1 K2 N2 157.53(5) . 3_566
C16 K2 N2 24.80(5) 3_566 3_566
C16 K2 N2 155.20(5) . 3_566
C17 K2 N2 41.59(5) 3_566 3_566
C17 K2 N2 138.41(5) . 3_566
C21 K2 N2 41.62(5) 3_566 3_566
C21 K2 N2 138.38(5) . 3_566
C1 K2 N2 157.53(5) 3_566 .
C1 K2 N2 22.47(5) . .
C16 K2 N2 155.20(5) 3_566 .
C16 K2 N2 24.80(5) . .
C17 K2 N2 138.41(5) 3_566 .
C17 K2 N2 41.59(5) . .
C21 K2 N2 138.38(5) 3_566 .
C21 K2 N2 41.62(5) . .
N2 K2 N2 180.0 3_566 .
N5 Si1 C57 114.39(13) . .
N5 Si1 C56 114.65(17) . .
C57 Si1 C56 105.6(2) . .
N5 Si1 C55 109.21(12) . .
C57 Si1 C55 105.82(16) . .
C56 Si1 C55 106.58(18) . .
N5 Si1 Sr 39.27(6) . .
C57 Si1 Sr 125.13(13) . .
C56 Si1 Sr 128.58(16) . .
C55 Si1 Sr 69.97(9) . .
N5 Si2 C59 115.02(13) . .
N5 Si2 C58 114.46(14) . .
C59 Si2 C58 106.62(16) . .
N5 Si2 C60 108.77(11) . .
C59 Si2 C60 106.30(15) . .
C58 Si2 C60 104.91(16) . .
N5 Si2 Sr 40.27(7) . .
C59 Si2 Sr 125.12(11) . .
C58 Si2 Sr 127.89(12) . .
C60 Si2 Sr 68.57(8) . .
N6 Si3 C61 109.45(12) . .
N6 Si3 C63 114.02(13) . .
C61 Si3 C63 106.43(15) . .
N6 Si3 C62 114.39(12) . .
C61 Si3 C62 105.77(15) . .
C63 Si3 C62 106.17(16) . .
N6 Si3 Sr 39.02(7) . .
C61 Si3 Sr 70.45(9) . .
C63 Si3 Sr 127.86(12) . .
C62 Si3 Sr 125.14(11) . .
N6 Si4 C64 109.63(12) . .
N6 Si4 C66 113.27(16) . .
C64 Si4 C66 105.72(17) . .
N6 Si4 C65 115.21(15) . .
C64 Si4 C65 104.68(19) . .
C66 Si4 C65 107.6(2) . .
N6 Si4 Sr 40.13(7) . .
C64 Si4 Sr 69.75(9) . .
C66 Si4 Sr 121.04(17) . .
C65 Si4 Sr 130.93(17) . .
N7 Si5 C68 109.75(12) . .
N7 Si5 C69 114.08(14) . .
C68 Si5 C69 106.09(16) . .
N7 Si5 C67 114.04(14) . .
C68 Si5 C67 105.34(16) . .
C69 Si5 C67 106.90(14) . .
N7 Si5 Sr 40.77(7) . .
C68 Si5 Sr 69.64(9) . .
C69 Si5 Sr 133.58(11) . .
C67 Si5 Sr 118.95(10) . .
N7 Si6 C71 114.96(16) . .
N7 Si6 C70 113.89(19) . .
C71 Si6 C70 106.1(2) . .
N7 Si6 C72 108.78(13) . .
C71 Si6 C72 106.1(2) . .
C70 Si6 C72 106.5(2) . .
N7 Si6 Sr 38.75(7) . .
C71 Si6 Sr 129.66(14) . .
C70 Si6 Sr 123.45(16) . .
C72 Si6 Sr 70.12(11) . .
C1 N1 C3 112.37(17) . .
C1 N1 C4 120.80(17) . .
C3 N1 C4 126.83(17) . .
C1 N2 C2 112.65(18) . .
C1 N2 C16 118.93(17) . .
C2 N2 C16 128.21(18) . .
C1 N2 K2 52.19(10) . .
C2 N2 K2 164.75(14) . .
C16 N2 K2 67.04(10) . .
C28 N3 C29 112.69(18) . .
C28 N3 C31 121.51(18) . .
C29 N3 C31 125.80(18) . .
C28 N4 C30 112.66(18) . .
C28 N4 C43 119.02(17) . .
C30 N4 C43 128.30(17) . .
C28 N4 K1 53.33(10) . .
C30 N4 K1 165.98(14) . .
C43 N4 K1 65.70(10) . .
Si1 N5 Si2 130.90(12) . .
Si1 N5 Sr 115.36(9) . .
Si2 N5 Sr 113.70(10) . .
Si3 N6 Si4 130.23(12) . .
Si3 N6 Sr 115.67(10) . .
Si4 N6 Sr 113.91(10) . .
Si6 N7 Si5 130.87(13) . .
Si6 N7 Sr 116.08(11) . .
Si5 N7 Sr 112.87(11) . .
N1 C1 N2 102.27(17) . .
N1 C1 K2 152.27(15) . .
N2 C1 K2 105.34(13) . .
C3 C2 N2 106.04(19) . .
C3 C2 H2 127.0 . .
N2 C2 H2 127.0 . .
C2 C3 N1 106.67(19) . .
C2 C3 H3 126.7 . .
N1 C3 H3 126.7 . .
C9 C4 C5 122.9(2) . .
C9 C4 N1 118.37(19) . .
C5 C4 N1 118.5(2) . .
C6 C5 C4 117.3(2) . .
C6 C5 C10 119.9(2) . .
C4 C5 C10 122.7(2) . .
C7 C6 C5 121.3(2) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 120.3(2) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C9 120.9(2) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C4 C9 C8 117.3(2) . .
C4 C9 C13 122.4(2) . .
C8 C9 C13 120.4(2) . .
C5 C10 C11 111.1(2) . .
C5 C10 C12 111.2(2) . .
C11 C10 C12 110.6(2) . .
C5 C10 H10 107.9 . .
C11 C10 H10 107.9 . .
C12 C10 H10 107.9 . .
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 . .
C9 C13 C15 110.5(2) . .
C9 C13 C14 111.6(2) . .
C15 C13 C14 111.5(2) . .
C9 C13 H13 107.7 . .
C15 C13 H13 107.7 . .
C14 C13 H13 107.7 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 123.3(2) . .
C21 C16 N2 118.6(2) . .
C17 C16 N2 117.8(2) . .
C21 C16 K2 88.71(13) . .
C17 C16 K2 87.56(14) . .
N2 C16 K2 88.16(11) . .
C18 C17 C16 116.9(2) . .
C18 C17 C22 121.0(2) . .
C16 C17 C22 122.1(2) . .
C18 C17 K2 95.39(16) . .
C16 C17 K2 68.27(12) . .
C22 C17 K2 105.88(16) . .
C19 C18 C17 121.0(3) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C20 C19 C18 120.7(3) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C19 C20 C21 121.3(3) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C20 C21 C16 116.8(3) . .
C20 C21 C25 121.6(2) . .
C16 C21 C25 121.6(2) . .
C20 C21 K2 95.53(17) . .
C16 C21 K2 67.31(13) . .
C25 C21 K2 104.46(14) . .
C17 C22 C24 110.6(2) . .
C17 C22 C23 113.4(2) . .
C24 C22 C23 110.2(2) . .
C17 C22 H22 107.4 . .
C24 C22 H22 107.4 . .
C23 C22 H22 107.4 . .
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 . .
C21 C25 C26 111.6(2) . .
C21 C25 C27 113.2(3) . .
C26 C25 C27 108.9(2) . .
C21 C25 H25 107.7 . .
C26 C25 H25 107.7 . .
C27 C25 H25 107.7 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N3 C28 N4 102.21(17) . .
N3 C28 K1 154.09(15) . .
N4 C28 K1 103.71(13) . .
C30 C29 N3 106.55(19) . .
C30 C29 H29 126.7 . .
N3 C29 H29 126.7 . .
C29 C30 N4 105.90(19) . .
C29 C30 H30 127.0 . .
N4 C30 H30 127.0 . .
C36 C31 C32 123.6(2) . .
C36 C31 N3 118.5(2) . .
C32 C31 N3 117.8(2) . .
C33 C32 C31 116.7(3) . .
C33 C32 C37 121.0(3) . .
C31 C32 C37 122.2(2) . .
C34 C33 C32 121.0(3) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C35 C34 C33 121.1(3) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C34 C35 C36 121.0(3) . .
C34 C35 H35 119.5 . .
C36 C35 H35 119.5 . .
C31 C36 C35 116.6(3) . .
C31 C36 C40 122.9(2) . .
C35 C36 C40 120.5(3) . .
C38A C37 C39A 114.7(12) . .
C38A C37 C32 107.2(8) . .
C39A C37 C32 100.5(8) . .
C39A C37 C38 142.3(9) . .
C32 C37 C38 111.5(2) . .
C38A C37 C39 78.7(9) . .
C32 C37 C39 114.9(3) . .
C38 C37 C39 109.2(3) . .
C38A C37 H37 138.5 . .
C39A C37 H37 81.0 . .
C32 C37 H37 107.0 . .
C38 C37 H37 107.0 . .
C39 C37 H37 107.0 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
C37 C38A H38D 109.5 . .
C37 C38A H38E 109.5 . .
H38D C38A H38E 109.5 . .
C37 C38A H38F 109.5 . .
H38D C38A H38F 109.5 . .
H38E C38A H38F 109.5 . .
C37 C39A H39D 109.5 . .
C37 C39A H39E 109.5 . .
H39D C39A H39E 109.5 . .
C37 C39A H39F 109.5 . .
H39D C39A H39F 109.5 . .
H39E C39A H39F 109.5 . .
C41 C40 C36 111.2(2) . .
C41 C40 C42 110.8(3) . .
C36 C40 C42 111.4(2) . .
C41 C40 H40 107.7 . .
C36 C40 H40 107.7 . .
C42 C40 H40 107.7 . .
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 . .
C44 C43 C48 123.2(2) . .
C44 C43 N4 118.32(19) . .
C48 C43 N4 118.08(18) . .
C44 C43 K1 90.05(13) . .
C48 C43 K1 84.37(12) . .
N4 C43 K1 89.21(11) . .
C43 C44 C45 117.2(2) . .
C43 C44 C49 121.2(2) . .
C45 C44 C49 121.4(2) . .
C43 C44 K1 65.77(11) . .
C45 C44 K1 94.28(14) . .
C49 C44 K1 105.54(14) . .
C46 C45 C44 121.1(2) . .
C46 C45 H45 119.4 . .
C44 C45 H45 119.4 . .
C45 C46 C47 120.3(2) . .
C45 C46 H46 119.9 . .
C47 C46 H46 119.9 . .
C46 C47 C48 121.1(2) . .
C46 C47 H47 119.5 . .
C48 C47 H47 119.5 . .
C47 C48 C43 117.1(2) . .
C47 C48 C52 121.7(2) . .
C43 C48 C52 121.1(2) . .
C47 C48 K1 94.51(13) . .
C43 C48 K1 70.44(11) . .
C52 C48 K1 104.34(13) . .
C50 C49 C51 111.1(2) . .
C50 C49 C44 113.7(2) . .
C51 C49 C44 110.4(2) . .
C50 C49 H49 107.1 . .
C51 C49 H49 107.1 . .
C44 C49 H49 107.1 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C53 C52 C48 113.8(2) . .
C53 C52 C54 110.4(2) . .
C48 C52 C54 109.86(19) . .
C53 C52 H52 107.5 . .
C48 C52 H52 107.5 . .
C54 C52 H52 107.5 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
Si1 C55 H55A 109.5 . .
Si1 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
Si1 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
Si1 C56 H56A 109.5 . .
Si1 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
Si1 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
Si1 C57 H57A 109.5 . .
Si1 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
Si1 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
Si2 C58 H58A 109.5 . .
Si2 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
Si2 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
Si2 C59 H59A 109.5 . .
Si2 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
Si2 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
Si2 C60 H60A 109.5 . .
Si2 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
Si2 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
Si3 C61 H61A 109.5 . .
Si3 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
Si3 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
Si3 C62 H62A 109.5 . .
Si3 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
Si3 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
Si3 C63 H63A 109.5 . .
Si3 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
Si3 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
Si4 C64 H64A 109.5 . .
Si4 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
Si4 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
Si4 C65 H65A 109.5 . .
Si4 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
Si4 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
Si4 C66 H66A 109.5 . .
Si4 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
Si4 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
Si5 C67 H67A 109.5 . .
Si5 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
Si5 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
Si5 C68 H68A 109.5 . .
Si5 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
Si5 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
Si5 C69 H69A 109.5 . .
Si5 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
Si5 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
Si6 C70 H70A 109.5 . .
Si6 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
Si6 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
Si6 C71 H71A 109.5 . .
Si6 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
Si6 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
Si6 C72 H72A 109.5 . .
Si6 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
Si6 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C74 C73 H73A 109.5 . .
C74 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C74 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C73 C74 C75 112.3(9) . .
C73 C74 C79 127.7(9) . .
C75 C74 C79 120.0 . .
C74 C75 C76 120.0 . .
C74 C75 H75 120.0 . .
C76 C75 H75 120.0 . .
C75 C76 C77 120.0 . .
C75 C76 H76 120.0 . .
C77 C76 H76 120.0 . .
C78 C77 C76 120.0 . .
C78 C77 H77 120.0 . .
C76 C77 H77 120.0 . .
C77 C78 C79 120.0 . .
C77 C78 H78 120.0 . .
C79 C78 H78 120.0 . .
C78 C79 C74 120.0 . .
C78 C79 H79 120.0 . .
C74 C79 H79 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr N7 2.468(2) .
Sr N6 2.4701(19) .
Sr N5 2.4727(18) .
Sr Si5 3.4815(7) .
Sr Si2 3.5026(7) .
Sr Si4 3.5035(7) .
Sr Si1 3.5304(7) .
Sr Si3 3.5360(7) .
Sr Si6 3.5406(8) .
K1 C28 2.810(2) .
K1 C28 2.810(2) 3_656
K1 C43 3.103(2) 3_656
K1 C43 3.103(2) .
K1 C48 3.277(2) 3_656
K1 C48 3.277(2) .
K1 C44 3.402(2) .
K1 C44 3.402(2) 3_656
K1 N4 3.4041(17) 3_656
K1 N4 3.4041(17) .
K2 C1 2.827(2) 3_566
K2 C1 2.827(2) .
K2 C16 3.179(2) 3_566
K2 C16 3.179(2) .
K2 C17 3.419(2) 3_566
K2 C17 3.419(2) .
K2 C21 3.445(2) 3_566
K2 C21 3.445(2) .
K2 N2 3.4509(17) 3_566
K2 N2 3.4509(17) .
Si1 N5 1.674(2) .
Si1 C57 1.877(3) .
Si1 C56 1.877(4) .
Si1 C55 1.880(3) .
Si2 N5 1.679(2) .
Si2 C59 1.874(3) .
Si2 C58 1.881(3) .
Si2 C60 1.888(3) .
Si3 N6 1.677(2) .
Si3 C61 1.878(3) .
Si3 C63 1.879(3) .
Si3 C62 1.883(3) .
Si4 N6 1.677(2) .
Si4 C64 1.874(3) .
Si4 C66 1.875(4) .
Si4 C65 1.879(4) .
Si5 N7 1.678(2) .
Si5 C68 1.878(3) .
Si5 C69 1.878(3) .
Si5 C67 1.881(3) .
Si6 N7 1.676(2) .
Si6 C71 1.882(4) .
Si6 C70 1.885(4) .
Si6 C72 1.889(4) .
N1 C1 1.357(3) .
N1 C3 1.387(3) .
N1 C4 1.445(3) .
N2 C1 1.367(3) .
N2 C2 1.382(3) .
N2 C16 1.448(3) .
N3 C28 1.356(3) .
N3 C29 1.387(3) .
N3 C31 1.447(3) .
N4 C28 1.367(3) .
N4 C30 1.388(3) .
N4 C43 1.443(3) .
C2 C3 1.341(3) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C9 1.394(3) .
C4 C5 1.400(3) .
C5 C6 1.391(3) .
C5 C10 1.515(3) .
C6 C7 1.375(4) .
C6 H6 0.9500 .
C7 C8 1.384(4) .
C7 H7 0.9500 .
C8 C9 1.399(3) .
C8 H8 0.9500 .
C9 C13 1.514(3) .
C10 C11 1.527(4) .
C10 C12 1.527(4) .
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 C15 1.526(4) .
C13 C14 1.528(4) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.400(3) .
C16 C17 1.401(3) .
C17 C18 1.397(3) .
C17 C22 1.517(4) .
C18 C19 1.379(4) .
C18 H18 0.9500 .
C19 C20 1.375(4) .
C19 H19 0.9500 .
C20 C21 1.397(4) .
C20 H20 0.9500 .
C21 C25 1.517(4) .
C22 C24 1.523(4) .
C22 C23 1.525(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 C26 1.524(4) .
C25 C27 1.529(4) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C29 C30 1.344(3) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.390(4) .
C31 C32 1.398(4) .
C32 C33 1.395(4) .
C32 C37 1.517(4) .
C33 C34 1.370(5) .
C33 H33 0.9500 .
C34 C35 1.369(5) .
C34 H34 0.9500 .
C35 C36 1.402(4) .
C35 H35 0.9500 .
C36 C40 1.519(4) .
C37 C38A 1.457(18) .
C37 C39A 1.51(2) .
C37 C38 1.538(5) .
C37 C39 1.542(5) .
C37 H37 1.0000 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C38A H38D 0.9800 .
C38A H38E 0.9800 .
C38A H38F 0.9800 .
C39A H39D 0.9800 .
C39A H39E 0.9800 .
C39A H39F 0.9800 .
C40 C41 1.515(4) .
C40 C42 1.532(4) .
C40 H40 1.0000 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.394(3) .
C43 C48 1.402(3) .
C44 C45 1.397(3) .
C44 C49 1.526(3) .
C45 C46 1.381(4) .
C45 H45 0.9500 .
C46 C47 1.386(3) .
C46 H46 0.9500 .
C47 C48 1.393(3) .
C47 H47 0.9500 .
C48 C52 1.527(3) .
C49 C50 1.517(4) .
C49 C51 1.517(4) .
C49 H49 1.0000 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.527(3) .
C52 C54 1.529(3) .
C52 H52 1.0000 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
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 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.282(7) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 C75 1.3900 .
C74 C79 1.3900 .
C75 C76 1.3900 .
C75 H75 0.9500 .
C76 C77 1.3900 .
C76 H76 0.9500 .
C77 C78 1.3900 .
C77 H77 0.9500 .
C78 C79 1.3900 .
C78 H78 0.9500 .
C79 H79 0.9500 .
