#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/45/4114594.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_4114594
loop_
_publ_author_name
'Alan Wong'
'James C. Fettinger'
'Scott L. Forman'
'Jeffery T. Davis'
'Gang Wu'
_publ_section_title
;
 The Sodium Ions Inside a Lipophilic G-Quadruplex Channel as Probed by
 Solid-State 23Na NMR
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              742
_journal_page_last               743
_journal_paper_doi               10.1021/ja0120330
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C357 H546 Cs0.92 N106.5 Na3.08 O108 Si16'
_chemical_formula_weight         8700.53
_chemical_name_common
;
5'-tert-butyldimethylsilyl-2',3'-isopropylidene guanosine-Cs/Na picrate 
G-quartet
;
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_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            8
_cell_length_a                   30.622(7)
_cell_length_b                   30.622(7)
_cell_length_c                   25.748(8)
_cell_measurement_temperature    153(2)
_cell_volume                     24144(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            147870
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Canary Yellow'
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       Block
_exptl_crystal_F_000             9212
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       0.00003(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1431
_refine_ls_number_reflns         21262
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          1.418
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1350P)²+2.7242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                16630
_reflns_number_total             21262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0120330.cif
_cod_data_source_block           JA0120330-25-230
_cod_original_formula_sum        'C357 H546 Cs0.92 N106.50 Na3.08 O108 Si16'
_cod_database_code               4114594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+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
Cs1 Cs 0.0000 0.0000 -0.20629(3) 0.0499(2) Uani 0.53 4 d SP . .
Na1 Na 0.0000 0.0000 -0.20629(3) 0.0499(2) Uani 0.47 4 d SP . .
Cs2 Cs 0.0000 0.0000 -0.06125(6) 0.0273(3) Uani 0.12 4 d SP . .
Na2 Na 0.0000 0.0000 -0.06125(6) 0.0273(3) Uani 0.88 4 d SP . .
Cs3 Cs 0.0000 0.0000 0.07229(6) 0.0334(3) Uani 0.16 4 d SP . .
Na3 Na 0.0000 0.0000 0.07229(6) 0.0334(3) Uani 0.84 4 d SP . .
Cs4 Cs 0.0000 0.0000 0.20860(6) 0.0272(3) Uani 0.12 4 d SP . .
Na4 Na 0.0000 0.0000 0.20860(6) 0.0272(3) Uani 0.88 4 d SP . .
N1 N 0.01487(9) -0.11745(9) -0.12255(12) 0.0360(7) Uani 1 1 d . . .
H1A H -0.0099 -0.1029 -0.1221 0.043 Uiso 1 1 calc R . .
N2 N -0.02701(10) -0.18069(10) -0.12318(15) 0.0474(8) Uani 1 1 d . . .
H2A H -0.0294 -0.2093 -0.1234 0.057 Uiso 1 1 calc R . .
H2B H -0.0506 -0.1643 -0.1231 0.057 Uiso 1 1 calc R . .
C2 C 0.01249(11) -0.16211(11) -0.12303(15) 0.0372(8) Uani 1 1 d . . .
N3 N 0.04772(10) -0.18772(10) -0.12320(13) 0.0416(7) Uani 1 1 d . . .
C4 C 0.08541(11) -0.16483(11) -0.12201(15) 0.0382(8) Uani 1 1 d . . .
C5 C 0.09081(11) -0.12041(11) -0.12193(14) 0.0375(8) Uani 1 1 d . . .
O6 O 0.05189(8) -0.05252(7) -0.12329(10) 0.0388(6) Uani 1 1 d . . .
C6 C 0.05340(11) -0.09339(11) -0.12269(14) 0.0348(8) Uani 1 1 d . . .
N7 N 0.13440(10) -0.10929(10) -0.12095(14) 0.0460(8) Uani 1 1 d . . .
C8 C 0.15457(13) -0.14709(12) -0.12030(18) 0.0495(10) Uani 1 1 d . . .
H8A H 0.1855 -0.1498 -0.1191 0.059 Uiso 1 1 calc R . .
N9 N 0.12691(10) -0.18251(10) -0.12151(14) 0.0426(7) Uani 1 1 d . . .
O10 O 0.15618(9) -0.23669(9) -0.17687(13) 0.0537(7) Uani 1 1 d . . .
C10 C 0.14275(13) -0.22760(12) -0.12556(18) 0.0478(9) Uani 1 1 d . . .
H10A H 0.1688 -0.2306 -0.1024 0.057 Uiso 1 1 calc R . .
O11 O 0.13250(11) -0.29574(9) -0.08132(14) 0.0614(8) Uani 1 1 d . . .
C11 C 0.11003(13) -0.26234(12) -0.11038(18) 0.0478(9) Uani 1 1 d . . .
H11A H 0.0844 -0.2501 -0.0912 0.057 Uiso 1 1 calc R . .
O12 O 0.11436(12) -0.32802(10) -0.15658(15) 0.0659(9) Uani 1 1 d . . .
C12 C 0.09710(15) -0.28414(14) -0.16177(19) 0.0562(11) Uani 1 1 d . . .
H12A H 0.0648 -0.2838 -0.1678 0.067 Uiso 1 1 calc R . .
C13 C 0.11934(16) -0.33682(14) -0.1025(2) 0.0575(12) Uani 1 1 d . . .
C14 C 0.07664(18) -0.35178(16) -0.0792(3) 0.0797(17) Uani 1 1 d . . .
H14A H 0.0542 -0.3295 -0.0852 0.120 Uiso 1 1 calc R . .
H14B H 0.0804 -0.3562 -0.0417 0.120 Uiso 1 1 calc R . .
H14C H 0.0677 -0.3793 -0.0954 0.120 Uiso 1 1 calc R . .
C15 C 0.1558(2) -0.36891(18) -0.0947(3) 0.0838(18) Uani 1 1 d . . .
H15A H 0.1821 -0.3584 -0.1124 0.126 Uiso 1 1 calc R . .
H15B H 0.1473 -0.3973 -0.1090 0.126 Uiso 1 1 calc R . .
H15C H 0.1618 -0.3720 -0.0574 0.126 Uiso 1 1 calc R . .
C16 C 0.12216(14) -0.26017(14) -0.20381(19) 0.0533(10) Uani 1 1 d . . .
H16A H 0.1360 -0.2822 -0.2273 0.064 Uiso 1 1 calc R . .
C17 C 0.09330(16) -0.23016(16) -0.2361(2) 0.0607(11) Uani 1 1 d . A .
H17A H 0.0705 -0.2477 -0.2537 0.073 Uiso 1 1 calc R . .
H17B H 0.0785 -0.2090 -0.2130 0.073 Uiso 1 1 calc R . .
O17 O 0.11843(13) -0.20684(11) -0.27453(13) 0.0681(9) Uani 1 1 d D . .
Si17 Si 0.10725(7) -0.20992(8) -0.33628(8) 0.0633(5) Uani 0.63 1 d PD A 1
C18 C 0.0846(7) -0.2585(7) -0.3614(10) 0.131(9) Uani 0.63 1 d PD A 1
H18A H 0.1026 -0.2834 -0.3508 0.196 Uiso 0.63 1 calc PR A 1
H18B H 0.0838 -0.2569 -0.3994 0.196 Uiso 0.63 1 calc PR A 1
H18C H 0.0549 -0.2622 -0.3480 0.196 Uiso 0.63 1 calc PR A 1
C19 C 0.0721(6) -0.1644(6) -0.3555(5) 0.154(8) Uani 0.63 1 d PD A 1
H19A H 0.0434 -0.1676 -0.3392 0.230 Uiso 0.63 1 calc PR A 1
H19B H 0.0688 -0.1642 -0.3934 0.230 Uiso 0.63 1 calc PR A 1
H19C H 0.0854 -0.1368 -0.3443 0.230 Uiso 0.63 1 calc PR A 1
C20 C 0.1618(3) -0.2057(3) -0.3671(3) 0.072(2) Uani 0.63 1 d PDU A 1
C21 C 0.1904(5) -0.2466(6) -0.3498(7) 0.102(6) Uani 0.63 1 d PDU A 1
H21A H 0.2195 -0.2445 -0.3653 0.154 Uiso 0.63 1 calc PR A 1
H21B H 0.1763 -0.2736 -0.3615 0.154 Uiso 0.63 1 calc PR A 1
H21C H 0.1930 -0.2470 -0.3118 0.154 Uiso 0.63 1 calc PR A 1
C22 C 0.1596(5) -0.2088(5) -0.4263(5) 0.099(5) Uani 0.63 1 d PDU A 1
H22A H 0.1891 -0.2067 -0.4407 0.149 Uiso 0.63 1 calc PR A 1
H22B H 0.1417 -0.1848 -0.4398 0.149 Uiso 0.63 1 calc PR A 1
H22C H 0.1465 -0.2368 -0.4363 0.149 Uiso 0.63 1 calc PR A 1
C23 C 0.1876(5) -0.1652(5) -0.3496(6) 0.108(6) Uani 0.63 1 d PDU A 1
H23A H 0.2164 -0.1653 -0.3661 0.163 Uiso 0.63 1 calc PR A 1
H23B H 0.1911 -0.1657 -0.3118 0.163 Uiso 0.63 1 calc PR A 1
H23C H 0.1717 -0.1387 -0.3598 0.163 Uiso 0.63 1 calc PR A 1
Si7A Si 0.13648(13) -0.22460(14) -0.33560(15) 0.0633(5) Uani 0.37 1 d PD A 2
C18A C 0.0820(10) -0.2610(16) -0.3492(15) 0.18(2) Uani 0.37 1 d PD A 2
H18D H 0.0805 -0.2850 -0.3241 0.266 Uiso 0.37 1 calc PR A 2
H18E H 0.0832 -0.2730 -0.3845 0.266 Uiso 0.37 1 calc PR A 2
H18F H 0.0560 -0.2425 -0.3456 0.266 Uiso 0.37 1 calc PR A 2
C19A C 0.1828(8) -0.2588(9) -0.3313(8) 0.066(5) Uani 0.37 1 d PD A 2
H19D H 0.2087 -0.2411 -0.3241 0.099 Uiso 0.37 1 calc PR A 2
H19E H 0.1867 -0.2744 -0.3642 0.099 Uiso 0.37 1 calc PR A 2
H19F H 0.1786 -0.2800 -0.3032 0.099 Uiso 0.37 1 calc PR A 2
C20A C 0.1472(5) -0.1750(6) -0.3767(5) 0.075(4) Uani 0.37 1 d PDU A 2
C21A C 0.1075(8) -0.1444(7) -0.3772(7) 0.114(7) Uani 0.37 1 d PDU A 2
H21D H 0.1142 -0.1184 -0.3979 0.171 Uiso 0.37 1 calc PR A 2
H21E H 0.1004 -0.1357 -0.3415 0.171 Uiso 0.37 1 calc PR A 2
H21F H 0.0824 -0.1597 -0.3925 0.171 Uiso 0.37 1 calc PR A 2
C22A C 0.1593(10) -0.1866(7) -0.4323(7) 0.097(9) Uani 0.37 1 d PDU A 2
H22D H 0.1647 -0.1598 -0.4520 0.146 Uiso 0.37 1 calc PR A 2
H22E H 0.1352 -0.2029 -0.4483 0.146 Uiso 0.37 1 calc PR A 2
H22F H 0.1857 -0.2047 -0.4322 0.146 Uiso 0.37 1 calc PR A 2
C23A C 0.1871(9) -0.1492(9) -0.3527(14) 0.147(14) Uani 0.37 1 d PDU A 2
H23D H 0.1805 -0.1414 -0.3166 0.220 Uiso 0.37 1 calc PR A 2
H23E H 0.1923 -0.1226 -0.3729 0.220 Uiso 0.37 1 calc PR A 2
H23F H 0.2132 -0.1677 -0.3536 0.220 Uiso 0.37 1 calc PR A 2
N25 N 0.11193(9) -0.03838(9) 0.00549(13) 0.0363(6) Uani 1 1 d . . .
H25A H 0.0879 -0.0541 0.0036 0.044 Uiso 1 1 calc R . .
N26 N 0.14967(10) -0.10427(10) 0.01081(14) 0.0466(8) Uani 1 1 d . . .
H26A H 0.1739 -0.1196 0.0128 0.056 Uiso 1 1 calc R . .
H26B H 0.1243 -0.1177 0.0099 0.056 Uiso 1 1 calc R . .
C26 C 0.15144(11) -0.06063(12) 0.00907(15) 0.0396(8) Uani 1 1 d . . .
N27 N 0.18984(9) -0.04021(10) 0.01037(13) 0.0408(7) Uani 1 1 d . . .
C28 C 0.18572(11) 0.00332(11) 0.00832(15) 0.0374(8) Uani 1 1 d . . .
C29 C 0.14813(11) 0.02818(11) 0.00609(15) 0.0358(7) Uani 1 1 d . . .
O30 O 0.07034(7) 0.02298(7) 0.00369(10) 0.0368(5) Uani 1 1 d . . .
C30 C 0.10748(11) 0.00633(11) 0.00464(14) 0.0353(7) Uani 1 1 d . . .
N31 N 0.15765(9) 0.07248(9) 0.00406(13) 0.0384(6) Uani 1 1 d . . .
C32 C 0.20067(12) 0.07363(12) 0.00430(17) 0.0418(8) Uani 1 1 d . . .
H32A H 0.2170 0.1000 0.0023 0.050 Uiso 1 1 calc R . .
N33 N 0.21978(9) 0.03297(10) 0.00777(14) 0.0430(7) Uani 1 1 d . . .
O34 O 0.27502(9) 0.00764(9) -0.04536(12) 0.0500(7) Uani 1 1 d . . .
C34 C 0.26586(12) 0.02390(14) 0.0040(2) 0.0538(10) Uani 1 1 d . . .
H34A H 0.2823 0.0518 0.0088 0.065 Uiso 1 1 calc R . .
O35 O 0.30385(12) 0.00810(15) 0.08859(16) 0.0852(12) Uani 1 1 d . . .
C35 C 0.28269(15) -0.01003(17) 0.0447(2) 0.0633(12) Uani 1 1 d . . .
H35A H 0.2582 -0.0294 0.0561 0.076 Uiso 1 1 calc R . .
O36 O 0.35476(11) -0.00999(14) 0.02825(17) 0.0790(10) Uani 1 1 d . . .
C36 C 0.31516(16) -0.03571(16) 0.01453(19) 0.0620(12) Uani 1 1 d . . .
H36A H 0.3169 -0.0670 0.0254 0.074 Uiso 1 1 calc R . .
C37 C 0.35042(18) 0.0039(2) 0.0802(3) 0.0811(16) Uani 1 1 d . . .
C38 C 0.36802(19) -0.0288(2) 0.1163(3) 0.0884(18) Uani 1 1 d . . .
H38A H 0.3764 -0.0145 0.1489 0.133 Uiso 1 1 calc R . .
H38B H 0.3937 -0.0427 0.1008 0.133 Uiso 1 1 calc R . .
H38C H 0.3457 -0.0509 0.1233 0.133 Uiso 1 1 calc R . .
C39 C 0.3712(3) 0.0481(3) 0.0846(4) 0.128(3) Uani 1 1 d . . .
H39A H 0.3661 0.0599 0.1195 0.192 Uiso 1 1 calc R . .
H39B H 0.3584 0.0678 0.0587 0.192 Uiso 1 1 calc R . .
H39C H 0.4027 0.0456 0.0785 0.192 Uiso 1 1 calc R . .
C40 C 0.30392(14) -0.02972(13) -0.04238(18) 0.0498(10) Uani 1 1 d . . .
H40A H 0.3314 -0.0226 -0.0616 0.060 Uiso 1 1 calc R . .
C41 C 0.28308(16) -0.06843(15) -0.0677(2) 0.0602(11) Uani 1 1 d . . .
H41A H 0.3026 -0.0941 -0.0643 0.072 Uiso 1 1 calc R . .
H41B H 0.2553 -0.0753 -0.0499 0.072 Uiso 1 1 calc R . .
Si41 Si 0.30836(4) -0.07454(4) -0.16974(6) 0.0623(3) Uani 1 1 d . . .
O41 O 0.27459(9) -0.06003(10) -0.12233(14) 0.0579(8) Uani 1 1 d . . .
C42 C 0.3318(2) -0.12924(19) -0.1541(3) 0.0814(16) Uani 1 1 d . . .
H42A H 0.3081 -0.1506 -0.1507 0.122 Uiso 1 1 calc R . .
H42B H 0.3481 -0.1276 -0.1214 0.122 Uiso 1 1 calc R . .
H42C H 0.3515 -0.1383 -0.1821 0.122 Uiso 1 1 calc R . .
C43 C 0.35408(19) -0.0341(2) -0.1758(3) 0.0852(17) Uani 1 1 d . . .
H43A H 0.3421 -0.0053 -0.1843 0.128 Uiso 1 1 calc R . .
H43B H 0.3741 -0.0434 -0.2033 0.128 Uiso 1 1 calc R . .
H43C H 0.3700 -0.0324 -0.1428 0.128 Uiso 1 1 calc R . .
C44 C 0.27386(17) -0.07480(18) -0.2295(2) 0.0696(13) Uani 1 1 d . . .
C45 C 0.2600(2) -0.0279(2) -0.2440(3) 0.0899(18) Uani 1 1 d . . .
H45A H 0.2430 -0.0284 -0.2762 0.135 Uiso 1 1 calc R . .
H45B H 0.2860 -0.0097 -0.2488 0.135 Uiso 1 1 calc R . .
H45C H 0.2421 -0.0156 -0.2160 0.135 Uiso 1 1 calc R . .
C46 C 0.2335(2) -0.1033(2) -0.2212(3) 0.0844(17) Uani 1 1 d . . .
H46A H 0.2163 -0.1044 -0.2533 0.127 Uiso 1 1 calc R . .
H46B H 0.2156 -0.0909 -0.1932 0.127 Uiso 1 1 calc R . .
H46C H 0.2426 -0.1329 -0.2117 0.127 Uiso 1 1 calc R . .
C47 C 0.3001(3) -0.0942(3) -0.2765(3) 0.107(2) Uani 1 1 d . . .
H47A H 0.2816 -0.0942 -0.3076 0.161 Uiso 1 1 calc R . .
H47B H 0.3090 -0.1242 -0.2685 0.161 Uiso 1 1 calc R . .
H47C H 0.3261 -0.0763 -0.2828 0.161 Uiso 1 1 calc R . .
N50 N -0.07936(9) -0.08712(9) 0.13652(12) 0.0352(6) Uani 1 1 d . . .
H50A H -0.0508 -0.0897 0.1377 0.042 Uiso 1 1 calc R . .
N51 N -0.08190(10) -0.16260(10) 0.13183(14) 0.0444(8) Uani 1 1 d . . .
H51A H -0.0961 -0.1875 0.1304 0.053 Uiso 1 1 calc R . .
H51B H -0.0532 -0.1624 0.1317 0.053 Uiso 1 1 calc R . .
C51 C -0.10385(12) -0.12511(11) 0.13425(14) 0.0371(8) Uani 1 1 d . . .
N52 N -0.14688(10) -0.12515(10) 0.13447(13) 0.0391(7) Uani 1 1 d . . .
C53 C -0.16430(11) -0.08478(11) 0.13669(14) 0.0338(7) Uani 1 1 d . . .
C54 C -0.14281(11) -0.04522(11) 0.13723(14) 0.0335(7) Uani 1 1 d . . .
O55 O -0.07183(7) -0.01271(7) 0.13794(10) 0.0350(5) Uani 1 1 d . . .
C55 C -0.09687(11) -0.04501(11) 0.13709(14) 0.0330(7) Uani 1 1 d . . .
N56 N -0.17292(9) -0.01095(9) 0.13918(13) 0.0369(6) Uani 1 1 d . . .
C57 C -0.21094(12) -0.03037(12) 0.14024(15) 0.0390(8) Uani 1 1 d . . .
H57A H -0.2379 -0.0152 0.1420 0.047 Uiso 1 1 calc R . .
N58 N -0.20770(9) -0.07528(9) 0.13858(13) 0.0372(6) Uani 1 1 d . . .
O59 O -0.24144(9) -0.12692(9) 0.19226(12) 0.0495(7) Uani 1 1 d . . .
C59 C -0.24364(12) -0.10693(13) 0.14314(17) 0.0450(9) Uani 1 1 d . . .
H59A H -0.2719 -0.0907 0.1407 0.054 Uiso 1 1 calc R . .
O60 O -0.27998(12) -0.13794(11) 0.06877(17) 0.0777(11) Uani 1 1 d . . .
C60 C -0.24349(13) -0.14244(14) 0.10172(18) 0.0493(10) Uani 1 1 d . . .
H60A H -0.2155 -0.1428 0.0817 0.059 Uiso 1 1 calc R . .
O61 O -0.29509(13) -0.19386(14) 0.12194(15) 0.0812(11) Uani 1 1 d . . .
C61 C -0.25017(15) -0.18394(15) 0.13103(18) 0.0559(11) Uani 1 1 d . . .
H61A H -0.2304 -0.2077 0.1187 0.067 Uiso 1 1 calc R . .
C62 C -0.30614(16) -0.17667(18) 0.0738(3) 0.0725(15) Uani 1 1 d . . .
C63 C -0.2955(2) -0.2073(2) 0.0288(2) 0.0843(17) Uani 1 1 d . . .
H63A H -0.2648 -0.2163 0.0311 0.126 Uiso 1 1 calc R . .
H63B H -0.3004 -0.1921 -0.0042 0.126 Uiso 1 1 calc R . .
H63C H -0.3143 -0.2331 0.0306 0.126 Uiso 1 1 calc R . .
C64 C -0.3535(2) -0.1638(4) 0.0735(4) 0.127(3) Uani 1 1 d . . .
H64A H -0.3593 -0.1439 0.1025 0.191 Uiso 1 1 calc R . .
H64B H -0.3716 -0.1900 0.0771 0.191 Uiso 1 1 calc R . .
H64C H -0.3604 -0.1492 0.0407 0.191 Uiso 1 1 calc R . .
C65 C -0.24365(15) -0.17370(14) 0.18794(18) 0.0525(10) Uani 1 1 d . . .
H65A H -0.2695 -0.1844 0.2079 0.063 Uiso 1 1 calc R . .
C66 C -0.20273(14) -0.19430(14) 0.21029(19) 0.0527(11) Uani 1 1 d . . .
H66A H -0.2044 -0.2264 0.2065 0.063 Uiso 1 1 calc R . .
H66B H -0.1769 -0.1840 0.1906 0.063 Uiso 1 1 calc R . .
Si66 Si -0.21202(4) -0.21870(4) 0.31038(5) 0.0532(3) Uani 1 1 d . . .
O66 O -0.19752(9) -0.18349(9) 0.26410(12) 0.0533(7) Uani 1 1 d . . .
C67 C -0.27006(14) -0.23499(16) 0.3016(2) 0.0612(12) Uani 1 1 d . . .
H67A H -0.2888 -0.2092 0.3050 0.092 Uiso 1 1 calc R . .
H67B H -0.2780 -0.2565 0.3281 0.092 Uiso 1 1 calc R . .
H67C H -0.2739 -0.2478 0.2670 0.092 Uiso 1 1 calc R . .
C68 C -0.17678(17) -0.26791(16) 0.3052(2) 0.0684(14) Uani 1 1 d . . .
H68A H -0.1822 -0.2825 0.2719 0.103 Uiso 1 1 calc R . .
H68B H -0.1835 -0.2880 0.3337 0.103 Uiso 1 1 calc R . .
H68C H -0.1460 -0.2592 0.3072 0.103 Uiso 1 1 calc R . .
C69 C -0.20389(15) -0.18862(17) 0.3730(2) 0.0656(13) Uani 1 1 d . . .
C70 C -0.15736(17) -0.1718(2) 0.3786(2) 0.0744(14) Uani 1 1 d . . .
H70A H -0.1543 -0.1564 0.4117 0.112 Uiso 1 1 calc R . .
H70B H -0.1508 -0.1518 0.3500 0.112 Uiso 1 1 calc R . .
H70C H -0.1370 -0.1965 0.3776 0.112 Uiso 1 1 calc R . .
C71 C -0.2349(2) -0.1495(2) 0.3758(3) 0.0808(15) Uani 1 1 d . . .
H71A H -0.2305 -0.1340 0.4086 0.121 Uiso 1 1 calc R . .
H71B H -0.2652 -0.1598 0.3737 0.121 Uiso 1 1 calc R . .
H71C H -0.2290 -0.1297 0.3467 0.121 Uiso 1 1 calc R . .
C72 C -0.2128(2) -0.2197(2) 0.4184(2) 0.0890(19) Uani 1 1 d . . .
H72A H -0.2085 -0.2042 0.4513 0.134 Uiso 1 1 calc R . .
H72B H -0.1927 -0.2445 0.4166 0.134 Uiso 1 1 calc R . .
H72C H -0.2430 -0.2303 0.4164 0.134 Uiso 1 1 calc R . .
N75 N 0.11300(10) 0.03276(10) 0.26514(12) 0.0388(7) Uani 1 1 d . . .
H75A H 0.0893 0.0490 0.2660 0.047 Uiso 1 1 calc R . .
N76 N 0.15237(11) 0.09711(11) 0.26546(14) 0.0494(8) Uani 1 1 d . . .
H76A H 0.1772 0.1116 0.2655 0.059 Uiso 1 1 calc R . .
H76B H 0.1274 0.1114 0.2655 0.059 Uiso 1 1 calc R . .
C76 C 0.15255(12) 0.05417(12) 0.26537(15) 0.0407(8) Uani 1 1 d . . .
N77 N 0.19073(10) 0.03321(11) 0.26537(14) 0.0454(7) Uani 1 1 d . . .
C78 C 0.18610(13) -0.01058(13) 0.26366(16) 0.0446(9) Uani 1 1 d . . .
C79 C 0.14807(13) -0.03470(13) 0.26286(15) 0.0429(9) Uani 1 1 d . . .
O80 O 0.07047(8) -0.02838(8) 0.26272(11) 0.0433(6) Uani 1 1 d . . .
C80 C 0.10730(12) -0.01250(12) 0.26362(14) 0.0377(8) Uani 1 1 d . . .
N81 N 0.15658(12) -0.07902(11) 0.26056(15) 0.0527(9) Uani 1 1 d . . .
C82 C 0.19915(14) -0.08087(14) 0.2608(2) 0.0596(12) Uani 1 1 d . . .
H82A H 0.2147 -0.1077 0.2604 0.072 Uiso 1 1 calc R . .
N83 N 0.21953(11) -0.04124(11) 0.26155(17) 0.0551(9) Uani 1 1 d . . .
O84 O 0.28010(13) -0.0422(2) 0.3228(2) 0.127(2) Uani 1 1 d . . .
C84 C 0.26688(15) -0.03628(17) 0.2678(3) 0.0709(14) Uani 1 1 d . C .
H84A H 0.2827 -0.0575 0.2450 0.085 Uiso 1 1 calc R . .
O85 O 0.32663(10) 0.00739(11) 0.23846(19) 0.0783(11) Uani 1 1 d . C .
C85 C 0.28304(15) 0.00949(15) 0.2582(2) 0.0610(12) Uani 1 1 d . . .
H85A H 0.2630 0.0268 0.2354 0.073 Uiso 1 1 calc R C .
O86 O 0.3322(2) 0.04524(19) 0.3127(3) 0.131(2) Uani 1 1 d . . .
C86 C 0.2894(2) 0.0298(3) 0.3108(3) 0.110(3) Uani 1 1 d . C .
H86A H 0.2685 0.0546 0.3155 0.132 Uiso 1 1 calc R B 1
C87 C 0.34921(18) 0.04259(19) 0.2619(4) 0.094(2) Uani 1 1 d . C .
C88 C 0.3405(3) 0.0840(2) 0.2309(5) 0.139(4) Uani 1 1 d . . .
H88A H 0.3096 0.0919 0.2339 0.208 Uiso 1 1 calc R C .
H88B H 0.3478 0.0790 0.1943 0.208 Uiso 1 1 calc R . .
H88C H 0.3585 0.1078 0.2446 0.208 Uiso 1 1 calc R . .
C89 C 0.3977(2) 0.0306(2) 0.2617(5) 0.141(4) Uani 1 1 d . . .
H89A H 0.4025 0.0051 0.2840 0.212 Uiso 1 1 calc R C .
H89B H 0.4148 0.0553 0.2748 0.212 Uiso 1 1 calc R . .
H89C H 0.4069 0.0238 0.2262 0.212 Uiso 1 1 calc R . .
C90A C 0.2848(4) 0.0022(4) 0.3478(5) 0.148(4) Uiso 0.43 1 d P C 1
H90A H 0.3101 0.0031 0.3724 0.178 Uiso 0.43 1 calc PR C 1
Si9A Si 0.1930(5) -0.0114(7) 0.4583(7) 0.100(2) Uani 0.43 1 d PDU C 1
C91A C 0.2414(7) -0.0343(7) 0.3712(9) 0.117(5) Uiso 0.43 1 d PU C 1
H91A H 0.2148 -0.0322 0.3494 0.141 Uiso 0.43 1 calc PR C 1
H91B H 0.2513 -0.0651 0.3725 0.141 Uiso 0.43 1 calc PR C 1
O91A O 0.2337(8) -0.0150(9) 0.4271(7) 0.093(2) Uani 0.43 1 d PDU C 1
C92A C 0.1507(12) -0.0358(14) 0.4143(16) 0.202(17) Uiso 0.43 1 d PD C 1
H92A H 0.1441 -0.0153 0.3862 0.302 Uiso 0.43 1 calc PR C 1
H92B H 0.1241 -0.0417 0.4342 0.302 Uiso 0.43 1 calc PR C 1
H92C H 0.1619 -0.0631 0.3996 0.302 Uiso 0.43 1 calc PR C 1
C93A C 0.1837(7) 0.0465(6) 0.4799(9) 0.119(6) Uiso 0.43 1 d PD C 1
H93A H 0.2089 0.0566 0.4999 0.179 Uiso 0.43 1 calc PR C 1
H93B H 0.1574 0.0478 0.5016 0.179 Uiso 0.43 1 calc PR C 1
H93C H 0.1798 0.0652 0.4494 0.179 Uiso 0.43 1 calc PR C 1
C94A C 0.2053(6) -0.0458(6) 0.5161(7) 0.108(5) Uiso 0.43 1 d PDU C 1
C95A C 0.2190(6) -0.0906(5) 0.4992(8) 0.104(5) Uiso 0.43 1 d PDU C 1
H95A H 0.2264 -0.1082 0.5297 0.156 Uiso 0.43 1 calc PR C 1
H95B H 0.2445 -0.0883 0.4764 0.156 Uiso 0.43 1 calc PR C 1
H95C H 0.1950 -0.1045 0.4802 0.156 Uiso 0.43 1 calc PR C 1
C96A C 0.1679(8) -0.0441(10) 0.5549(10) 0.192(12) Uiso 0.43 1 d PDU C 1
H96A H 0.1749 -0.0625 0.5849 0.288 Uiso 0.43 1 calc PR C 1
H96B H 0.1411 -0.0546 0.5384 0.288 Uiso 0.43 1 calc PR C 1
H96C H 0.1637 -0.0139 0.5665 0.288 Uiso 0.43 1 calc PR C 1
C97A C 0.2445(7) -0.0239(8) 0.5469(9) 0.155(8) Uiso 0.43 1 d PDU C 1
H97A H 0.2526 -0.0423 0.5764 0.233 Uiso 0.43 1 calc PR C 1
H97B H 0.2355 0.0050 0.5595 0.233 Uiso 0.43 1 calc PR C 1
H97C H 0.2697 -0.0206 0.5237 0.233 Uiso 0.43 1 calc PR C 1
C90 C 0.2848(4) 0.0022(4) 0.3478(5) 0.148(4) Uiso 0.57 1 d P C 2
H90 H 0.3117 0.0024 0.3698 0.178 Uiso 0.57 1 calc PR C 2
Si91 Si 0.2068(3) -0.0130(5) 0.4646(5) 0.100(2) Uani 0.57 1 d PD C 2
C91 C 0.2452(4) 0.0145(4) 0.3818(5) 0.085(3) Uiso 0.57 1 d PU C 2
H91C H 0.2494 0.0437 0.3976 0.102 Uiso 0.57 1 calc PR C 2
H91D H 0.2182 0.0151 0.3606 0.102 Uiso 0.57 1 calc PR C 2
O91 O 0.2429(5) -0.0106(6) 0.4120(4) 0.093(2) Uani 0.57 1 d PDU C 2
C92 C 0.2237(7) 0.0303(6) 0.5053(8) 0.146(6) Uiso 0.57 1 d PD C 2
H92D H 0.2555 0.0292 0.5096 0.218 Uiso 0.57 1 calc PR C 2
H92E H 0.2096 0.0275 0.5392 0.218 Uiso 0.57 1 calc PR C 2
H92F H 0.2155 0.0582 0.4894 0.218 Uiso 0.57 1 calc PR C 2
C93 C 0.2145(10) -0.0647(9) 0.4957(12) 0.193(10) Uiso 0.57 1 d PD C 2
H93D H 0.2254 -0.0860 0.4704 0.289 Uiso 0.57 1 calc PR C 2
H93E H 0.1866 -0.0749 0.5099 0.289 Uiso 0.57 1 calc PR C 2
H93F H 0.2357 -0.0617 0.5240 0.289 Uiso 0.57 1 calc PR C 2
C94 C 0.1501(5) -0.0072(5) 0.4468(6) 0.119(4) Uiso 0.57 1 d PDU C 2
C95 C 0.1317(6) -0.0417(6) 0.4115(7) 0.125(6) Uiso 0.57 1 d PDU C 2
H95D H 0.1004 -0.0364 0.4062 0.187 Uiso 0.57 1 calc PR C 2
H95E H 0.1357 -0.0705 0.4274 0.187 Uiso 0.57 1 calc PR C 2
H95F H 0.1468 -0.0408 0.3780 0.187 Uiso 0.57 1 calc PR C 2
C96 C 0.1435(8) 0.0385(6) 0.4174(9) 0.204(10) Uiso 0.57 1 d PDU C 2
H96D H 0.1122 0.0436 0.4115 0.306 Uiso 0.57 1 calc PR C 2
H96E H 0.1587 0.0377 0.3839 0.306 Uiso 0.57 1 calc PR C 2
H96F H 0.1554 0.0622 0.4387 0.306 Uiso 0.57 1 calc PR C 2
C97 C 0.1187(7) -0.0036(8) 0.4964(8) 0.192(9) Uiso 0.57 1 d PDU C 2
H97D H 0.0887 0.0018 0.4849 0.288 Uiso 0.57 1 calc PR C 2
H97E H 0.1284 0.0207 0.5185 0.288 Uiso 0.57 1 calc PR C 2
H97F H 0.1198 -0.0309 0.5162 0.288 Uiso 0.57 1 calc PR C 2
C101 C 0.14890(14) 0.26059(13) 0.06151(19) 0.0532(11) Uani 1 1 d . . .
O101 O 0.14103(11) 0.22196(9) 0.07462(14) 0.0613(8) Uani 1 1 d . . .
O102 O 0.18965(12) 0.20425(12) -0.01108(16) 0.0742(10) Uani 1 1 d . . .
C102 C 0.16797(13) 0.27368(14) 0.01196(19) 0.0547(11) Uani 1 1 d . . .
N102 N 0.17875(12) 0.24053(13) -0.0257(2) 0.0624(11) Uani 1 1 d . . .
O103 O 0.17593(13) 0.25101(12) -0.07252(17) 0.0751(10) Uani 1 1 d . . .
C103 C 0.17568(15) 0.31697(14) -0.0015(2) 0.0633(12) Uani 1 1 d . . .
H10B H 0.1877 0.3238 -0.0345 0.076 Uiso 1 1 calc R . .
O104 O 0.16160(18) 0.42317(13) 0.0473(2) 0.1022(15) Uani 1 1 d . . .
N104 N 0.1748(2) 0.39450(14) 0.0174(3) 0.0861(15) Uani 1 1 d . . .
C104 C 0.16616(16) 0.34949(15) 0.0323(2) 0.0654(13) Uani 1 1 d . . .
O105 O 0.1935(2) 0.40125(15) -0.0239(3) 0.1173(18) Uani 1 1 d . . .
C105 C 0.14850(17) 0.34037(14) 0.0813(2) 0.0630(13) Uani 1 1 d . . .
H10C H 0.1426 0.3633 0.1052 0.076 Uiso 1 1 calc R . .
C106 C 0.13981(16) 0.29755(14) 0.09421(19) 0.0568(11) Uani 1 1 d . . .
O106 O 0.12993(18) 0.31265(17) 0.18133(18) 0.1071(15) Uani 1 1 d . . .
N106 N 0.11914(18) 0.28975(14) 0.14406(19) 0.0773(13) Uani 1 1 d . . .
O107 O 0.08981(19) 0.26187(13) 0.14758(18) 0.1007(15) Uani 1 1 d . . .
N111 N 0.1182(3) -0.4063(2) -0.2343(3) 0.132(3) Uani 1 1 d D . .
C111 C 0.0947(4) -0.3829(6) -0.2627(7) 0.187(7) Uani 1 1 d D . .
C112 C 0.0719(5) -0.3502(6) -0.2777(6) 0.208(7) Uani 1 1 d D . .
H11B H 0.0431 -0.3513 -0.2611 0.312 Uiso 1 1 calc R . .
H11C H 0.0683 -0.3512 -0.3155 0.312 Uiso 1 1 calc R . .
H11D H 0.0867 -0.3230 -0.2679 0.312 Uiso 1 1 calc R . .
N121 N 0.0000 0.0000 0.3602(6) 0.087(6) Uani 0.50 4 d SP . .
C121 C 0.0000 0.0000 0.4180(8) 0.124(13) Uani 0.50 4 d SP . .
C122 C 0.0000 0.0000 0.4570(16) 0.165(18) Uani 0.50 4 d SP . .
H12B H 0.0289 -0.0086 0.4697 0.247 Uiso 0.13 1 calc PR . .
H12C H -0.0219 -0.0208 0.4697 0.247 Uiso 0.13 1 calc PR . .
H12D H -0.0070 0.0293 0.4697 0.247 Uiso 0.13 1 calc PR . .
N131 N 0.0261(3) -0.0914(4) -0.2469(3) 0.170(4) Uani 1 1 d D . .
C131 C 0.0662(4) -0.0914(3) -0.2478(3) 0.132(3) Uani 1 1 d D . .
C132 C 0.1142(3) -0.0880(4) -0.2505(3) 0.142(4) Uani 1 1 d D . .
H13A H 0.1232 -0.0837 -0.2867 0.213 Uiso 1 1 calc R . .
H13B H 0.1273 -0.1150 -0.2372 0.213 Uiso 1 1 calc R . .
H13C H 0.1240 -0.0632 -0.2295 0.213 Uiso 1 1 calc R . .
N141 N -0.0091(9) 0.4493(14) -0.0205(17) 0.173(14) Uiso 0.25 1 d PD D 1
C141 C 0.0269(7) 0.4414(8) -0.0343(10) 0.084(6) Uiso 0.25 1 d PD D 1
C142 C 0.0635(5) 0.4154(5) -0.0399(6) 0.036(3) Uiso 0.25 1 d PD D 1
H14D H 0.0710 0.4024 -0.0063 0.054 Uiso 0.25 1 calc PR D 1
H14E H 0.0880 0.4332 -0.0523 0.054 Uiso 0.25 1 calc PR D 1
H14F H 0.0574 0.3922 -0.0651 0.054 Uiso 0.25 1 calc PR D 1
N151 N 0.1165(11) 0.4744(8) -0.0596(14) 0.141(11) Uiso 0.25 1 d PD E 2
C151 C 0.1006(10) 0.4378(7) -0.0606(13) 0.105(8) Uiso 0.25 1 d PD E 2
C152 C 0.0887(4) 0.3979(3) -0.0447(4) 0.019(2) Uiso 0.25 1 d PD E 2
N161 N 0.5064(9) 0.0274(8) 0.3002(11) 0.121(8) Uiso 0.25 1 d PD . 3
C161 C 0.5000 0.0000 0.3309(11) 0.069(7) Uiso 0.25 2 d SPD . 3
C162 C 0.4701(10) -0.0280(10) 0.3518(13) 0.113(10) Uiso 0.25 1 d PD F 3
N171 N 0.4145(6) -0.0276(6) 0.3919(7) 0.078(5) Uiso 0.25 1 d PD G 4
C171 C 0.3913(8) -0.0164(9) 0.4263(10) 0.096(7) Uiso 0.25 1 d PD G 4
C172 C 0.3588(9) -0.0009(10) 0.4567(10) 0.095(8) Uiso 0.25 1 d PD G 4
N181 N 0.1119(13) 0.5197(17) 0.147(2) 0.203(19) Uiso 0.25 1 d PD H 5
C181 C 0.1478(9) 0.5090(9) 0.1272(11) 0.095(8) Uiso 0.25 1 d PD H 5
C182 C 0.1889(12) 0.5202(16) 0.1009(18) 0.153(15) Uiso 0.25 1 d PD H 5
N191 N 0.0700(17) 0.514(3) 0.181(3) 0.17(3) Uiso 0.13 1 d PD I 6
C191 C 0.0355(15) 0.5011(19) 0.165(2) 0.100(16) Uiso 0.13 1 d PD I 6
C192 C 0.0000 0.5000 0.135(2) 0.216(18) Uiso 0.50 2 d SPD I 6
N201 N 0.0000 0.0000 -0.344(5) 0.36(5) Uiso 0.50 4 d SP . .
C201 C 0.032(3) -0.022(3) -0.389(4) 0.24(3) Uiso 0.25 1 d P . .
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'
O O 0.0106 0.0060 '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'
Cs Cs -0.3680 2.1192 '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'
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
N131 Cs1 N131 83.45(12) 4 3
N131 Cs1 N131 83.45(12) 4 .
N131 Cs1 N131 140.5(4) 3 .
N131 Cs1 N131 140.5(4) 4 2
N131 Cs1 N131 83.45(12) 3 2
N131 Cs1 N131 83.45(12) . 2
N131 Cs1 O6 84.5(2) 4 3
N131 Cs1 O6 68.42(18) 3 3
N131 Cs1 O6 146.3(2) . 3
N131 Cs1 O6 124.09(18) 2 3
N131 Cs1 O6 146.3(2) 4 2
N131 Cs1 O6 84.5(2) 3 2
N131 Cs1 O6 124.09(18) . 2
N131 Cs1 O6 68.42(18) 2 2
O6 Cs1 O6 61.84(5) 3 2
N131 Cs1 O6 124.09(18) 4 .
N131 Cs1 O6 146.3(2) 3 .
N131 Cs1 O6 68.42(18) . .
N131 Cs1 O6 84.5(2) 2 .
O6 Cs1 O6 93.22(9) 3 .
O6 Cs1 O6 61.84(5) 2 .
N131 Cs1 O6 68.42(18) 4 4
N131 Cs1 O6 124.09(18) 3 4
N131 Cs1 O6 84.5(2) . 4
N131 Cs1 O6 146.3(2) 2 4
O6 Cs1 O6 61.84(5) 3 4
O6 Cs1 O6 93.22(9) 2 4
O6 Cs1 O6 61.84(5) . 4
N131 Cs1 N201 70.26(19) 4 .
N131 Cs1 N201 70.26(19) 3 .
N131 Cs1 N201 70.26(19) . .
N131 Cs1 N201 70.26(19) 2 .
O6 Cs1 N201 133.39(5) 3 .
O6 Cs1 N201 133.39(5) 2 .
O6 Cs1 N201 133.39(5) . .
O6 Cs1 N201 133.39(5) 4 .
N131 Cs1 C131 66.0(2) 4 3
N131 Cs1 C131 19.1(2) 3 3
N131 Cs1 C131 138.2(2) . 3
N131 Cs1 C131 101.9(3) 2 3
O6 Cs1 C131 61.12(14) 3 3
O6 Cs1 C131 95.60(19) 2 3
O6 Cs1 C131 152.78(15) . 3
O6 Cs1 C131 107.98(18) 4 3
N201 Cs1 C131 72.80(13) . 3
N131 Cs1 C131 19.1(2) 4 4
N131 Cs1 C131 101.9(3) 3 4
N131 Cs1 C131 66.0(2) . 4
N131 Cs1 C131 138.2(2) 2 4
O6 Cs1 C131 95.60(19) 3 4
O6 Cs1 C131 152.78(15) 2 4
O6 Cs1 C131 107.98(18) . 4
O6 Cs1 C131 61.12(14) 4 4
N201 Cs1 C131 72.80(13) . 4
C131 Cs1 C131 84.99(8) 3 4
N131 Cs1 C131 101.9(3) 4 .
N131 Cs1 C131 138.2(2) 3 .
N131 Cs1 C131 19.1(2) . .
N131 Cs1 C131 66.0(2) 2 .
O6 Cs1 C131 152.78(15) 3 .
O6 Cs1 C131 107.98(18) 2 .
O6 Cs1 C131 61.12(14) . .
O6 Cs1 C131 95.60(19) 4 .
N201 Cs1 C131 72.80(13) . .
C131 Cs1 C131 145.6(3) 3 .
C131 Cs1 C131 84.99(8) 4 .
O6 Cs2 O6 70.55(6) 3 4
O6 Cs2 O6 109.51(12) 3 .
O6 Cs2 O6 70.55(6) 4 .
O6 Cs2 O6 70.55(6) 3 2
O6 Cs2 O6 109.51(12) 4 2
O6 Cs2 O6 70.55(6) . 2
O6 Cs2 O30 75.81(8) 3 2
O6 Cs2 O30 129.53(7) 4 2
O6 Cs2 O30 158.50(7) . 2
O6 Cs2 O30 92.80(7) 2 2
O6 Cs2 O30 92.80(7) 3 3
O6 Cs2 O30 75.81(8) 4 3
O6 Cs2 O30 129.53(7) . 3
O6 Cs2 O30 158.50(7) 2 3
O30 Cs2 O30 69.36(6) 2 3
O6 Cs2 O30 129.53(7) 3 .
O6 Cs2 O30 158.50(7) 4 .
O6 Cs2 O30 92.80(7) . .
O6 Cs2 O30 75.81(8) 2 .
O30 Cs2 O30 69.36(6) 2 .
O30 Cs2 O30 107.15(12) 3 .
O6 Cs2 O30 158.50(7) 3 4
O6 Cs2 O30 92.80(7) 4 4
O6 Cs2 O30 75.81(8) . 4
O6 Cs2 O30 129.53(7) 2 4
O30 Cs2 O30 107.15(12) 2 4
O30 Cs2 O30 69.36(6) 3 4
O30 Cs2 O30 69.36(6) . 4
O6 Cs2 Cs3 125.24(6) 3 .
O6 Cs2 Cs3 125.24(6) 4 .
O6 Cs2 Cs3 125.24(6) . .
O6 Cs2 Cs3 125.24(6) 2 .
O30 Cs2 Cs3 53.58(6) 2 .
O30 Cs2 Cs3 53.58(6) 3 .
O30 Cs2 Cs3 53.58(6) . .
O30 Cs2 Cs3 53.58(6) 4 .
O6 Cs2 C6 63.96(7) 3 4
O6 Cs2 C6 15.99(7) 4 4
O6 Cs2 C6 86.52(8) . 4
O6 Cs2 C6 117.49(9) 2 4
O30 Cs2 C6 113.81(7) 2 4
O30 Cs2 C6 63.05(8) 3 4
O30 Cs2 C6 165.33(8) . 4
O30 Cs2 C6 96.34(7) 4 4
Cs3 Cs2 C6 115.65(6) . 4
O6 Cs2 C6 15.99(7) 3 3
O6 Cs2 C6 86.52(8) 4 3
O6 Cs2 C6 117.49(9) . 3
O6 Cs2 C6 63.96(7) 2 3
O30 Cs2 C6 63.05(8) 2 3
O30 Cs2 C6 96.34(7) 3 3
O30 Cs2 C6 113.81(7) . 3
O30 Cs2 C6 165.33(8) 4 3
Cs3 Cs2 C6 115.65(6) . 3
C6 Cs2 C6 79.20(5) 4 3
O55 Cs3 O55 68.64(6) 4 .
O55 Cs3 O55 105.76(11) 4 2
O55 Cs3 O55 68.64(6) . 2
O55 Cs3 O55 68.64(6) 4 3
O55 Cs3 O55 105.76(11) . 3
O55 Cs3 O55 68.64(6) 2 3
O55 Cs3 O30 117.33(6) 4 3
O55 Cs3 O30 75.42(7) . 3
O55 Cs3 O30 106.43(7) 2 3
O55 Cs3 O30 173.56(6) 3 3
O55 Cs3 O30 75.42(7) 4 2
O55 Cs3 O30 106.43(7) . 2
O55 Cs3 O30 173.56(6) 2 2
O55 Cs3 O30 117.33(6) 3 2
O30 Cs3 O30 67.79(6) 3 2
O55 Cs3 O30 173.56(6) 4 4
O55 Cs3 O30 117.33(6) . 4
O55 Cs3 O30 75.42(7) 2 4
O55 Cs3 O30 106.43(7) 3 4
O30 Cs3 O30 67.79(6) 3 4
O30 Cs3 O30 104.12(11) 2 4
O55 Cs3 O30 106.43(7) 4 .
O55 Cs3 O30 173.56(6) . .
O55 Cs3 O30 117.33(6) 2 .
O55 Cs3 O30 75.42(7) 3 .
O30 Cs3 O30 104.12(11) 3 .
O30 Cs3 O30 67.79(6) 2 .
O30 Cs3 O30 67.79(6) 4 .
O55 Cs3 Cs2 127.12(6) 4 .
O55 Cs3 Cs2 127.12(6) . .
O55 Cs3 Cs2 127.12(6) 2 .
O55 Cs3 Cs2 127.12(6) 3 .
O30 Cs3 Cs2 52.06(6) 3 .
O30 Cs3 Cs2 52.06(6) 2 .
O30 Cs3 Cs2 52.06(6) 4 .
O30 Cs3 Cs2 52.06(6) . .
O55 Cs3 Cs4 52.88(6) 4 .
O55 Cs3 Cs4 52.88(6) . .
O55 Cs3 Cs4 52.88(6) 2 .
O55 Cs3 Cs4 52.88(6) 3 .
O30 Cs3 Cs4 127.94(6) 3 .
O30 Cs3 Cs4 127.94(6) 2 .
O30 Cs3 Cs4 127.94(6) 4 .
O30 Cs3 Cs4 127.94(6) . .
Cs2 Cs3 Cs4 180.0 . .
O80 Cs4 O80 74.69(6) 2 3
O80 Cs4 O80 74.69(6) 2 .
O80 Cs4 O80 118.15(13) 3 .
O80 Cs4 O80 118.15(13) 2 4
O80 Cs4 O80 74.69(6) 3 4
O80 Cs4 O80 74.68(6) . 4
O80 Cs4 O55 76.13(8) 2 4
O80 Cs4 O55 88.41(7) 3 4
O80 Cs4 O55 132.59(7) . 4
O80 Cs4 O55 152.72(7) 4 4
O80 Cs4 O55 132.59(7) 2 .
O80 Cs4 O55 76.13(8) 3 .
O80 Cs4 O55 152.72(7) . .
O80 Cs4 O55 88.41(7) 4 .
O55 Cs4 O55 66.50(6) 4 .
O80 Cs4 O55 152.72(7) 2 2
O80 Cs4 O55 132.59(7) 3 2
O80 Cs4 O55 88.41(7) . 2
O80 Cs4 O55 76.13(8) 4 2
O55 Cs4 O55 101.68(11) 4 2
O55 Cs4 O55 66.50(6) . 2
O80 Cs4 O55 88.41(7) 2 3
O80 Cs4 O55 152.72(7) 3 3
O80 Cs4 O55 76.13(8) . 3
O80 Cs4 O55 132.59(7) 4 3
O55 Cs4 O55 66.50(6) 4 3
O55 Cs4 O55 101.68(11) . 3
O55 Cs4 O55 66.50(6) 2 3
O80 Cs4 Cs3 120.93(7) 2 .
O80 Cs4 Cs3 120.93(7) 3 .
O80 Cs4 Cs3 120.93(7) . .
O80 Cs4 Cs3 120.93(7) 4 .
O55 Cs4 Cs3 50.84(5) 4 .
O55 Cs4 Cs3 50.84(5) . .
O55 Cs4 Cs3 50.84(5) 2 .
O55 Cs4 Cs3 50.84(5) 3 .
O80 Cs4 C80 65.77(8) 2 .
O80 Cs4 C80 123.94(10) 3 .
O80 Cs4 C80 15.64(8) . .
O80 Cs4 C80 90.33(8) 4 .
O55 Cs4 C80 116.95(7) 4 .
O55 Cs4 C80 158.66(8) . .
O55 Cs4 C80 92.53(7) 2 .
O55 Cs4 C80 64.27(8) 3 .
Cs3 Cs4 C80 113.18(6) . .
O80 Cs4 C80 15.64(8) 2 2
O80 Cs4 C80 65.77(8) 3 2
O80 Cs4 C80 90.33(8) . 2
O80 Cs4 C80 123.94(10) 4 2
O55 Cs4 C80 64.27(8) 4 2
O55 Cs4 C80 116.95(7) . 2
O55 Cs4 C80 158.66(8) 2 2
O55 Cs4 C80 92.53(7) 3 2
Cs3 Cs4 C80 113.18(6) . 2
C80 Cs4 C80 81.08(5) . 2
C2 N1 C6 125.0(3) . .
C2 N1 H1A 117.5 . .
C6 N1 H1A 117.5 . .
C2 N2 H2A 120.0 . .
C2 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
N3 C2 N2 118.8(3) . .
N3 C2 N1 123.0(3) . .
N2 C2 N1 118.2(3) . .
C2 N3 C4 112.7(3) . .
N3 C4 C5 128.2(3) . .
N3 C4 N9 125.6(3) . .
C5 C4 N9 106.2(3) . .
C4 C5 N7 111.2(3) . .
C4 C5 C6 118.9(3) . .
N7 C5 C6 129.8(3) . .
C6 O6 Cs2 126.5(2) . .
C6 O6 Cs1 123.0(2) . .
Cs2 O6 Cs1 78.63(7) . .
O6 C6 N1 119.9(3) . .
O6 C6 C5 128.0(3) . .
N1 C6 C5 112.2(3) . .
O6 C6 Cs2 37.52(16) . .
N1 C6 Cs2 91.94(19) . .
C5 C6 Cs2 144.6(2) . .
C8 N7 C5 103.8(3) . .
N7 C8 N9 113.9(3) . .
N7 C8 H8A 123.1 . .
N9 C8 H8A 123.1 . .
C8 N9 C4 104.9(3) . .
C8 N9 C10 122.7(3) . .
C4 N9 C10 132.3(3) . .
C10 O10 C16 109.7(3) . .
O10 C10 N9 110.4(3) . .
O10 C10 C11 107.2(3) . .
N9 C10 C11 115.1(3) . .
O10 C10 H10A 108.0 . .
N9 C10 H10A 108.0 . .
C11 C10 H10A 108.0 . .
C13 O11 C11 106.9(3) . .
O11 C11 C10 108.5(3) . .
O11 C11 C12 105.2(3) . .
C10 C11 C12 104.7(4) . .
O11 C11 H11A 112.6 . .
C10 C11 H11A 112.6 . .
C12 C11 H11A 112.6 . .
C13 O12 C12 107.7(3) . .
O12 C12 C16 109.3(4) . .
O12 C12 C11 103.3(4) . .
C16 C12 C11 105.9(4) . .
O12 C12 H12A 112.6 . .
C16 C12 H12A 112.6 . .
C11 C12 H12A 112.6 . .
O12 C13 O11 103.7(3) . .
O12 C13 C15 109.6(4) . .
O11 C13 C15 108.3(5) . .
O12 C13 C14 110.7(5) . .
O11 C13 C14 111.0(4) . .
C15 C13 C14 113.0(4) . .
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 . .
O10 C16 C12 105.3(4) . .
O10 C16 C17 112.4(4) . .
C12 C16 C17 112.9(4) . .
O10 C16 H16A 108.7 . .
C12 C16 H16A 108.7 . .
C17 C16 H16A 108.7 . .
O17 C17 C16 111.3(4) . .
O17 C17 H17A 109.4 . .
C16 C17 H17A 109.4 . .
O17 C17 H17B 109.4 . .
C16 C17 H17B 109.4 . .
H17A C17 H17B 108.0 . .
C17 O17 Si17 121.9(3) . .
C17 O17 Si7A 129.0(3) . .
Si17 O17 Si7A 34.21(15) . .
O17 Si17 C18 119.3(9) . .
O17 Si17 C19 110.1(4) . .
C18 Si17 C19 108.2(9) . .
O17 Si17 C20 103.0(3) . .
C18 Si17 C20 104.8(8) . .
C19 Si17 C20 111.1(8) . .
Si17 C18 H18A 109.5 . .
Si17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
Si17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
Si17 C19 H19A 109.5 . .
Si17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
Si17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C22 C20 C23 111.4(9) . .
C22 C20 C21 104.8(10) . .
C23 C20 C21 105.7(11) . .
C22 C20 Si17 112.5(8) . .
C23 C20 Si17 113.2(7) . .
C21 C20 Si17 108.7(8) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.4 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.4 . .
C20 C23 H23B 109.4 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.6 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O17 Si7A C19A 112.4(7) . .
O17 Si7A C20A 108.0(5) . .
C19A Si7A C20A 112.0(9) . .
O17 Si7A C18A 93.8(10) . .
C19A Si7A C18A 110.1(17) . .
C20A Si7A C18A 119.2(16) . .
Si7A C18A H18D 109.5 . .
Si7A C18A H18E 109.5 . .
H18D C18A H18E 109.5 . .
Si7A C18A H18F 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
Si7A C19A H19D 109.5 . .
Si7A C19A H19E 109.5 . .
H19D C19A H19E 109.5 . .
Si7A C19A H19F 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
C22A C20A C21A 109.2(14) . .
C22A C20A C23A 107.3(17) . .
C21A C20A C23A 108.1(16) . .
C22A C20A Si7A 112.5(13) . .
C21A C20A Si7A 111.1(12) . .
C23A C20A Si7A 108.5(14) . .
C20A C21A H21D 109.5 . .
C20A C21A H21E 109.5 . .
H21D C21A H21E 109.5 . .
C20A C21A H21F 109.5 . .
H21D C21A H21F 109.5 . .
H21E C21A H21F 109.5 . .
C20A C22A H22D 109.5 . .
C20A C22A H22E 109.4 . .
H22D C22A H22E 109.5 . .
C20A C22A H22F 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
C20A C23A H23D 110.2 . .
C20A C23A H23E 110.1 . .
H23D C23A H23E 108.7 . .
C20A C23A H23F 110.2 . .
H23D C23A H23F 108.8 . .
H23E C23A H23F 108.8 . .
C30 N25 C26 125.1(3) . .
C30 N25 H25A 117.5 . .
C26 N25 H25A 117.5 . .
C26 N26 H26A 120.0 . .
C26 N26 H26B 120.0 . .
H26A N26 H26B 120.0 . .
N27 C26 N26 120.2(3) . .
N27 C26 N25 122.6(3) . .
N26 C26 N25 117.1(3) . .
C26 N27 C28 112.5(3) . .
N27 C28 C29 128.9(3) . .
N27 C28 N33 125.6(3) . .
C29 C28 N33 105.4(3) . .
C28 C29 N31 111.4(3) . .
C28 C29 C30 118.3(3) . .
N31 C29 C30 130.3(3) . .
C30 O30 Cs2 127.4(2) . .
C30 O30 Cs3 124.9(2) . .
Cs2 O30 Cs3 74.36(7) . .
O30 C30 N25 119.8(3) . .
O30 C30 C29 127.6(3) . .
N25 C30 C29 112.5(3) . .
O30 C30 Cs2 37.11(17) . .
N25 C30 Cs2 92.48(19) . .
C29 C30 Cs2 144.9(2) . .
O30 C30 Cs3 39.20(17) . .
N25 C30 Cs3 91.62(19) . .
C29 C30 Cs3 142.1(2) . .
Cs2 C30 Cs3 55.08(6) . .
C32 N31 C29 103.6(3) . .
N31 C32 N33 113.6(3) . .
N31 C32 H32A 123.2 . .
N33 C32 H32A 123.2 . .
C32 N33 C28 105.9(3) . .
C32 N33 C34 125.8(3) . .
C28 N33 C34 127.8(3) . .
C34 O34 C40 110.9(3) . .
O34 C34 N33 109.2(3) . .
O34 C34 C35 107.9(3) . .
N33 C34 C35 113.9(4) . .
O34 C34 H34A 108.6 . .
N33 C34 H34A 108.6 . .
C35 C34 H34A 108.6 . .
C35 O35 C37 107.2(4) . .
O35 C35 C36 108.6(4) . .
O35 C35 C34 115.2(4) . .
C36 C35 C34 102.8(4) . .
O35 C35 H35A 110.0 . .
C36 C35 H35A 110.0 . .
C34 C35 H35A 110.0 . .
C37 O36 C36 108.0(4) . .
C35 C36 O36 98.1(4) . .
C35 C36 C40 106.8(4) . .
O36 C36 C40 110.5(4) . .
C35 C36 H36A 113.4 . .
O36 C36 H36A 113.4 . .
C40 C36 H36A 113.4 . .
O36 C37 O35 105.2(4) . .
O36 C37 C38 111.1(6) . .
O35 C37 C38 109.1(5) . .
O36 C37 C39 107.7(6) . .
O35 C37 C39 109.0(6) . .
C38 C37 C39 114.3(6) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O34 C40 C41 110.0(4) . .
O34 C40 C36 106.6(4) . .
C41 C40 C36 115.0(4) . .
O34 C40 H40A 108.4 . .
C41 C40 H40A 108.4 . .
C36 C40 H40A 108.4 . .
O41 C41 C40 111.0(4) . .
O41 C41 H41A 109.5 . .
C40 C41 H41A 109.4 . .
O41 C41 H41B 109.4 . .
C40 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
O41 Si41 C42 108.7(2) . .
O41 Si41 C44 104.8(2) . .
C42 Si41 C44 113.0(3) . .
O41 Si41 C43 110.4(2) . .
C42 Si41 C43 108.9(3) . .
C44 Si41 C43 110.9(3) . .
C41 O41 Si41 123.6(3) . .
Si41 C42 H42A 109.5 . .
Si41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
Si41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
Si41 C43 H43A 109.5 . .
Si41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
Si41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C46 C44 C45 110.0(5) . .
C46 C44 C47 107.8(5) . .
C45 C44 C47 107.9(6) . .
C46 C44 Si41 110.2(4) . .
C45 C44 Si41 110.5(4) . .
C47 C44 Si41 110.3(4) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C44 C47 H47A 109.5 . .
C44 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C44 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C51 N50 C55 124.6(3) . .
C51 N50 H50A 117.7 . .
C55 N50 H50A 117.7 . .
C51 N51 H51A 120.0 . .
C51 N51 H51B 120.0 . .
H51A N51 H51B 120.0 . .
N52 C51 N51 120.3(3) . .
N52 C51 N50 122.8(3) . .
N51 C51 N50 116.9(3) . .
C51 N52 C53 113.3(3) . .
N52 C53 N58 125.7(3) . .
N52 C53 C54 128.1(3) . .
N58 C53 C54 106.1(3) . .
C53 C54 N56 110.2(3) . .
C53 C54 C55 118.8(3) . .
N56 C54 C55 131.0(3) . .
C55 O55 Cs3 125.5(2) . .
C55 O55 Cs4 125.8(2) . .
Cs3 O55 Cs4 76.28(7) . .
O55 C55 N50 119.6(3) . .
O55 C55 C54 128.0(3) . .
N50 C55 C54 112.3(3) . .
O55 C55 Cs3 38.42(16) . .
N50 C55 Cs3 91.81(19) . .
C54 C55 Cs3 144.2(2) . .
O55 C55 Cs4 38.47(16) . .
N50 C55 Cs4 92.34(19) . .
C54 C55 Cs4 142.3(2) . .
Cs3 C55 Cs4 56.40(6) . .
C57 N56 C54 104.3(3) . .
N56 C57 N58 112.9(3) . .
N56 C57 H57A 123.6 . .
N58 C57 H57A 123.6 . .
C53 N58 C57 106.5(3) . .
C53 N58 C59 126.3(3) . .
C57 N58 C59 126.9(3) . .
C59 O59 C65 111.2(3) . .
O59 C59 N58 108.8(3) . .
O59 C59 C60 108.6(3) . .
N58 C59 C60 114.4(3) . .
O59 C59 H59A 108.3 . .
N58 C59 H59A 108.3 . .
C60 C59 H59A 108.3 . .
C60 O60 C62 107.8(4) . .
O60 C60 C61 106.2(3) . .
O60 C60 C59 110.4(4) . .
C61 C60 C59 104.7(4) . .
O60 C60 H60A 111.7 . .
C61 C60 H60A 111.7 . .
C59 C60 H60A 111.7 . .
C62 O61 C61 107.5(3) . .
O61 C61 C60 103.3(4) . .
O61 C61 C65 109.3(4) . .
C60 C61 C65 107.2(4) . .
O61 C61 H61A 112.2 . .
C60 C61 H61A 112.2 . .
C65 C61 H61A 112.2 . .
O61 C62 O60 105.0(4) . .
O61 C62 C64 109.8(6) . .
O60 C62 C64 108.7(6) . .
O61 C62 C63 113.1(5) . .
O60 C62 C63 108.6(5) . .
C64 C62 C63 111.3(5) . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C62 C64 H64A 109.5 . .
C62 C64 H64B 109.4 . .
H64A C64 H64B 109.5 . .
C62 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
O59 C65 C61 106.7(3) . .
O59 C65 C66 110.2(4) . .
C61 C65 C66 113.0(4) . .
O59 C65 H65A 108.9 . .
C61 C65 H65A 108.9 . .
C66 C65 H65A 108.9 . .
O66 C66 C65 111.3(3) . .
O66 C66 H66A 109.4 . .
C65 C66 H66A 109.4 . .
O66 C66 H66B 109.4 . .
C65 C66 H66B 109.4 . .
H66A C66 H66B 108.0 . .
O66 Si66 C67 109.9(2) . .
O66 Si66 C68 108.56(19) . .
C67 Si66 C68 109.2(2) . .
O66 Si66 C69 105.17(19) . .
C67 Si66 C69 111.3(2) . .
C68 Si66 C69 112.6(3) . .
C66 O66 Si66 120.8(3) . .
Si66 C67 H67A 109.5 . .
Si66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
Si66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
Si66 C68 H68A 109.5 . .
Si66 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
Si66 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C70 C69 C71 108.2(5) . .
C70 C69 C72 107.7(5) . .
C71 C69 C72 109.9(5) . .
C70 C69 Si66 111.8(4) . .
C71 C69 Si66 110.0(4) . .
C72 C69 Si66 109.1(4) . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C69 C71 H71A 109.5 . .
C69 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C69 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C69 C72 H72A 109.5 . .
C69 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C69 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C76 N75 C80 125.6(3) . .
C76 N75 H75A 117.2 . .
C80 N75 H75A 117.2 . .
C76 N76 H76A 120.0 . .
C76 N76 H76B 120.0 . .
H76A N76 H76B 120.0 . .
N76 C76 N77 119.0(3) . .
N76 C76 N75 118.2(3) . .
N77 C76 N75 122.8(3) . .
C76 N77 C78 112.7(3) . .
N77 C78 C79 128.4(4) . .
N77 C78 N83 126.5(3) . .
C79 C78 N83 105.0(3) . .
C78 C79 N81 111.5(3) . .
C78 C79 C80 119.0(3) . .
N81 C79 C80 129.4(4) . .
C80 O80 Cs4 127.8(2) . .
O80 C80 N75 120.5(3) . .
O80 C80 C79 128.1(3) . .
N75 C80 C79 111.4(3) . .
O80 C80 Cs4 36.53(17) . .
N75 C80 Cs4 91.1(2) . .
C79 C80 Cs4 147.9(3) . .
C82 N81 C79 103.3(3) . .
N81 C82 N83 114.7(4) . .
N81 C82 H82A 122.6 . .
N83 C82 H82A 122.6 . .
C82 N83 C78 105.3(3) . .
C82 N83 C84 123.1(4) . .
C78 N83 C84 130.8(4) . .
C84 O84 C90A 108.8(6) . .
N83 C84 O84 111.2(4) . .
N83 C84 C85 113.8(4) . .
O84 C84 C85 100.5(5) . .
N83 C84 H84A 110.4 . .
O84 C84 H84A 110.4 . .
C85 C84 H84A 110.4 . .
C87 O85 C85 105.7(4) . .
O85 C85 C84 108.9(4) . .
O85 C85 C86 102.6(4) . .
C84 C85 C86 106.3(6) . .
O85 C85 H85A 112.8 . .
C84 C85 H85A 112.8 . .
C86 C85 H85A 112.8 . .
C86 O86 C87 107.2(5) . .
C90A C86 O86 107.4(8) . .
C90A C86 C85 112.5(9) . .
O86 C86 C85 107.1(6) . .
C90A C86 H86A 109.9 . .
O86 C86 H86A 109.9 . .
C85 C86 H86A 109.9 . .
O86 C87 O85 104.9(6) . .
O86 C87 C88 111.9(7) . .
O85 C87 C88 109.0(6) . .
O86 C87 C89 112.1(8) . .
O85 C87 C89 106.9(6) . .
C88 C87 C89 111.6(7) . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C87 C89 H89A 109.5 . .
C87 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C87 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C86 C90A O84 106.7(9) . .
C86 C90A C91A 136.3(12) . .
O84 C90A C91A 61.5(9) . .
C86 C90A H90A 111.6 . .
O84 C90A H90A 111.6 . .
C91A C90A H90A 111.6 . .
O91A Si9A C92A 103(2) . .
O91A Si9A C94A 102.6(13) . .
C92A Si9A C94A 113.4(18) . .
O91A Si9A C93A 111.0(17) . .
C92A Si9A C93A 116.7(17) . .
C94A Si9A C93A 109.1(13) . .
O91A C91A C90A 100.3(14) . .
O91A C91A H91A 111.7 . .
C90A C91A H91A 111.7 . .
O91A C91A H91B 111.7 . .
C90A C91A H91B 111.7 . .
H91A C91A H91B 109.5 . .
Si9A O91A C91A 130(2) . .
Si9A C92A H92A 109.5 . .
Si9A C92A H92B 109.4 . .
H92A C92A H92B 109.5 . .
Si9A C92A H92C 109.5 . .
H92A C92A H92C 109.5 . .
H92B C92A H92C 109.5 . .
Si9A C93A H93A 109.4 . .
Si9A C93A H93B 109.5 . .
H93A C93A H93B 109.5 . .
Si9A C93A H93C 109.5 . .
H93A C93A H93C 109.5 . .
H93B C93A H93C 109.5 . .
C95A C94A C96A 115.8(17) . .
C95A C94A C97A 108.7(15) . .
C96A C94A C97A 103.1(16) . .
C95A C94A Si9A 109.9(14) . .
C96A C94A Si9A 110.7(15) . .
C97A C94A Si9A 108.1(14) . .
C94A C95A H95A 109.5 . .
C94A C95A H95B 109.5 . .
H95A C95A H95B 109.5 . .
C94A C95A H95C 109.5 . .
H95A C95A H95C 109.5 . .
H95B C95A H95C 109.5 . .
C94A C96A H96A 109.5 . .
C94A C96A H96B 109.5 . .
H96A C96A H96B 109.5 . .
C94A C96A H96C 109.5 . .
H96A C96A H96C 109.5 . .
H96B C96A H96C 109.5 . .
C94A C97A H97A 109.5 . .
C94A C97A H97B 109.5 . .
H97A C97A H97B 109.5 . .
C94A C97A H97C 109.5 . .
H97A C97A H97C 109.5 . .
H97B C97A H97C 109.5 . .
O91 Si91 C92 104.0(11) . .
O91 Si91 C93 107.6(14) . .
C92 Si91 C93 111.2(13) . .
O91 Si91 C94 114.0(10) . .
C92 Si91 C94 111.0(11) . .
C93 Si91 C94 109.1(13) . .
O91 C91 H91C 110.5 . .
O91 C91 H91D 110.5 . .
H91C C91 H91D 108.7 . .
C91 O91 Si91 128.3(15) . .
Si91 C92 H92D 109.5 . .
Si91 C92 H92E 109.5 . .
H92D C92 H92E 109.5 . .
Si91 C92 H92F 109.4 . .
H92D C92 H92F 109.5 . .
H92E C92 H92F 109.5 . .
Si91 C93 H93D 109.5 . .
Si91 C93 H93E 109.5 . .
H93D C93 H93E 109.5 . .
Si91 C93 H93F 109.4 . .
H93D C93 H93F 109.5 . .
H93E C93 H93F 109.5 . .
C95 C94 C97 107.8(14) . .
C95 C94 C96 106.3(14) . .
C97 C94 C96 103.9(14) . .
C95 C94 Si91 116.4(13) . .
C97 C94 Si91 112.4(12) . .
C96 C94 Si91 109.2(13) . .
C94 C95 H95D 109.5 . .
C94 C95 H95E 109.4 . .
H95D C95 H95E 109.5 . .
C94 C95 H95F 109.5 . .
H95D C95 H95F 109.5 . .
H95E C95 H95F 109.5 . .
C94 C96 H96D 109.5 . .
C94 C96 H96E 109.4 . .
H96D C96 H96E 109.5 . .
C94 C96 H96F 109.5 . .
H96D C96 H96F 109.5 . .
H96E C96 H96F 109.5 . .
C94 C97 H97D 109.5 . .
C94 C97 H97E 109.4 . .
H97D C97 H97E 109.5 . .
C94 C97 H97F 109.5 . .
H97D C97 H97F 109.5 . .
H97E C97 H97F 109.5 . .
O101 C101 C106 123.2(5) . .
O101 C101 C102 124.9(4) . .
C106 C101 C102 111.9(4) . .
C103 C102 N102 117.7(5) . .
C103 C102 C101 123.2(4) . .
N102 C102 C101 119.1(4) . .
O102 N102 O103 123.3(4) . .
O102 N102 C102 119.8(5) . .
O103 N102 C102 116.9(4) . .
C104 C103 C102 120.4(5) . .
C104 C103 H10B 119.8 . .
C102 C103 H10B 119.8 . .
O105 N104 O104 125.0(5) . .
O105 N104 C104 118.2(5) . .
O104 N104 C104 116.7(6) . .
C103 C104 C105 121.0(5) . .
C103 C104 N104 119.3(6) . .
C105 C104 N104 119.7(5) . .
C106 C105 C104 118.8(5) . .
C106 C105 H10C 120.6 . .
C104 C105 H10C 120.6 . .
C105 C106 C101 124.7(5) . .
C105 C106 N106 117.0(4) . .
C101 C106 N106 118.2(4) . .
O106 N106 O107 121.8(6) . .
O106 N106 C106 118.5(5) . .
O107 N106 C106 119.5(4) . .
N111 C111 C112 160(2) . .
C111 C112 H11B 109.5 . .
C111 C112 H11C 109.5 . .
H11B C112 H11C 109.5 . .
C111 C112 H11D 109.5 . .
H11B C112 H11D 109.5 . .
H11C C112 H11D 109.5 . .
C122 C121 N121 180.000(6) . .
C121 C122 H12B 109.7 . .
C121 C122 H12C 109.7 . .
H12B C122 H12C 109.2 . .
C121 C122 H12D 109.7 . .
H12B C122 H12D 109.2 . .
H12C C122 H12D 109.2 . .
C131 N131 Cs1 105.4(9) . .
N131 C131 C132 175.7(13) . .
N131 C131 Cs1 55.6(7) . .
C132 C131 Cs1 121.2(7) . .
C131 C132 H13A 109.5 . .
C131 C132 H13B 109.5 . .
H13A C132 H13B 109.5 . .
C131 C132 H13C 109.5 . .
H13A C132 H13C 109.5 . .
H13B C132 H13C 109.5 . .
N141 C141 C142 155(3) . .
N151 C151 C152 160(3) . .
C161 N161 C162 59.6(15) . 3_655
C161 N161 N161 42.5(18) . 3_655
C162 N161 N161 96.9(19) 3_655 3_655
N161 C161 N161 95(4) 3_655 .
N161 C161 C162 146(2) 3_655 3_655
N161 C161 C162 73(2) . 3_655
N161 C161 C162 73(2) 3_655 .
N161 C161 C162 146(2) . .
C162 C161 C162 134(4) 3_655 .
N171 C171 C172 167(3) . .
N181 C181 C182 151(4) . .
N191 C191 C192 157(6) . .
C201 N201 C201 61(5) 4 3
C201 N201 C201 61(5) 4 .
C201 N201 C201 92(9) 3 .
C201 N201 C201 92(9) 4 2
C201 N201 C201 61(5) 3 2
C201 N201 C201 61(5) . 2
C201 N201 Cs1 134(4) 4 .
C201 N201 Cs1 134(4) 3 .
C201 N201 Cs1 134(4) . .
C201 N201 Cs1 134(4) 2 .
N201 C201 C201 60(2) . 4
N201 C201 C201 60(2) . 2
C201 C201 C201 90.000(14) 4 2
N201 C201 C201 44(4) . 3
C201 C201 C201 45.000(12) 4 3
C201 C201 C201 45.000(10) 2 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 N131 3.094(12) 4
Cs1 N131 3.094(12) 3
Cs1 N131 3.094(12) .
Cs1 N131 3.094(12) 2
Cs1 O6 3.111(3) 3
Cs1 O6 3.111(3) 2
Cs1 O6 3.111(3) .
Cs1 O6 3.111(3) 4
Cs1 N201 3.53(13) .
Cs1 C131 3.617(10) 3
Cs1 C131 3.617(10) 4
Cs1 C131 3.617(10) .
Cs2 O6 2.768(3) 3
Cs2 O6 2.768(3) 4
Cs2 O6 2.768(3) .
Cs2 O6 2.768(3) 2
Cs2 O30 2.816(3) 2
Cs2 O30 2.816(3) 3
Cs2 O30 2.816(3) .
Cs2 O30 2.816(3) 4
Cs2 Cs3 3.438(2) .
Cs2 C6 3.654(3) 4
Cs2 C6 3.654(3) 3
Cs3 O55 2.801(3) 4
Cs3 O55 2.801(3) .
Cs3 O55 2.801(3) 2
Cs3 O55 2.801(3) 3
Cs3 O30 2.873(3) 3
Cs3 O30 2.873(3) 2
Cs3 O30 2.873(3) 4
Cs3 O30 2.873(3) .
Cs3 Cs4 3.510(2) .
Cs4 O80 2.712(3) 2
Cs4 O80 2.712(3) 3
Cs4 O80 2.712(3) .
Cs4 O80 2.712(3) 4
Cs4 O55 2.881(3) 4
Cs4 O55 2.881(3) .
Cs4 O55 2.881(3) 2
Cs4 O55 2.881(3) 3
Cs4 C80 3.598(4) .
Cs4 C80 3.598(4) 2
N1 C2 1.370(4) .
N1 C6 1.391(5) .
N1 H1A 0.8800 .
N2 C2 1.337(5) .
N2 H2A 0.8800 .
N2 H2B 0.8800 .
C2 N3 1.334(5) .
N3 C4 1.351(5) .
C4 C5 1.370(5) .
C4 N9 1.381(5) .
C5 N7 1.378(5) .
C5 C6 1.413(5) .
O6 C6 1.252(4) .
N7 C8 1.312(5) .
C8 N9 1.377(5) .
C8 H8A 0.9500 .
N9 C10 1.467(5) .
O10 C10 1.411(6) .
O10 C16 1.443(5) .
C10 C11 1.513(6) .
C10 H10A 1.0000 .
O11 C13 1.430(6) .
O11 C11 1.442(5) .
C11 C12 1.534(7) .
C11 H11A 1.0000 .
O12 C13 1.426(6) .
O12 C12 1.450(5) .
C12 C16 1.516(7) .
C12 H12A 1.0000 .
C13 C15 1.501(7) .
C13 C14 1.510(7) .
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 C17 1.523(7) .
C16 H16A 1.0000 .
C17 O17 1.442(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
O17 Si17 1.629(4) .
O17 Si7A 1.753(5) .
Si17 C18 1.76(2) .
Si17 C19 1.830(12) .
Si17 C20 1.854(8) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C22 1.528(14) .
C20 C23 1.538(14) .
C20 C21 1.593(17) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
Si7A C19A 1.77(2) .
Si7A C20A 1.880(18) .
Si7A C18A 2.04(2) .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
C20A C22A 1.519(19) .
C20A C21A 1.534(19) .
C20A C23A 1.58(2) .
C21A H21D 0.9800 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
C23A H23D 0.9874 .
C23A H23E 0.9873 .
C23A H23F 0.9874 .
N25 C30 1.376(4) .
N25 C26 1.391(4) .
N25 H25A 0.8800 .
N26 C26 1.338(5) .
N26 H26A 0.8800 .
N26 H26B 0.8800 .
C26 N27 1.332(5) .
N27 C28 1.340(5) .
C28 C29 1.381(5) .
C28 N33 1.383(5) .
C29 N31 1.389(5) .
C29 C30 1.414(5) .
O30 C30 1.247(4) .
N31 C32 1.318(5) .
C32 N33 1.379(5) .
C32 H32A 0.9500 .
N33 C34 1.442(5) .
O34 C34 1.392(6) .
O34 C40 1.449(5) .
C34 C35 1.564(7) .
C34 H34A 1.0000 .
O35 C35 1.416(6) .
O35 C37 1.448(7) .
C35 C36 1.487(7) .
C35 H35A 1.0000 .
O36 C37 1.409(8) .
O36 C36 1.488(6) .
C36 C40 1.516(7) .
C36 H36A 1.0000 .
C37 C38 1.468(9) .
C37 C39 1.501(10) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.496(7) .
C40 H40A 1.0000 .
C41 O41 1.453(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
Si41 O41 1.660(3) .
Si41 C42 1.866(6) .
Si41 C44 1.867(6) .
Si41 C43 1.875(6) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C46 1.530(8) .
C44 C45 1.545(8) .
C44 C47 1.570(8) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
N50 C51 1.385(5) .
N50 C55 1.397(4) .
N50 H50A 0.8800 .
N51 C51 1.332(5) .
N51 H51A 0.8800 .
N51 H51B 0.8800 .
C51 N52 1.318(5) .
N52 C53 1.348(5) .
C53 N58 1.361(5) .
C53 C54 1.379(5) .
C54 N56 1.398(5) .
C54 C55 1.407(5) .
O55 C55 1.252(4) .
N56 C57 1.308(5) .
C57 N58 1.379(5) .
C57 H57A 0.9500 .
N58 C59 1.471(5) .
O59 C59 1.407(5) .
O59 C65 1.438(5) .
C59 C60 1.523(6) .
C59 H59A 1.0000 .
O60 C60 1.410(5) .
O60 C62 1.437(6) .
C60 C61 1.492(6) .
C60 H60A 1.0000 .
O61 C62 1.388(8) .
O61 C61 1.428(6) .
C61 C65 1.512(7) .
C61 H61A 1.0000 .
C62 C64 1.502(9) .
C62 C63 1.527(8) .
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 C66 1.516(7) .
C65 H65A 1.0000 .
C66 O66 1.434(6) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
Si66 O66 1.667(3) .
Si66 C67 1.860(5) .
Si66 C68 1.858(5) .
Si66 C69 1.873(6) .
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 C70 1.521(7) .
C69 C71 1.530(8) .
C69 C72 1.532(8) .
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 .
N75 C76 1.377(5) .
N75 C80 1.397(5) .
N75 H75A 0.8800 .
N76 C76 1.315(5) .
N76 H76A 0.8800 .
N76 H76B 0.8800 .
C76 N77 1.334(5) .
N77 C78 1.349(5) .
C78 C79 1.379(6) .
C78 N83 1.390(5) .
C79 N81 1.383(5) .
C79 C80 1.422(5) .
O80 C80 1.228(4) .
N81 C82 1.305(6) .
C82 N83 1.365(6) .
C82 H82A 0.9500 .
N83 C84 1.467(6) .
O84 C84 1.484(8) .
O84 C90A 1.512(13) .
C84 C85 1.507(7) .
C84 H84A 1.0000 .
O85 C87 1.415(7) .
O85 C85 1.430(6) .
C85 C86 1.503(9) .
C85 H85A 1.0000 .
O86 C86 1.392(10) .
O86 C87 1.411(11) .
C86 C90A 1.283(14) .
C86 H86A 1.0000 .
C87 C88 1.521(11) .
C87 C89 1.531(9) .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90A C91A 1.84(2) .
C90A H90A 1.0000 .
Si9A O91A 1.49(2) .
Si9A C92A 1.87(4) .
Si9A C94A 1.86(2) .
Si9A C93A 1.88(3) .
C91A O91A 1.57(3) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C92A H92A 0.9800 .
C92A H92B 0.9800 .
C92A H92C 0.9800 .
C93A H93A 0.9800 .
C93A H93B 0.9800 .
C93A H93C 0.9800 .
C94A C95A 1.50(2) .
C94A C96A 1.52(2) .
C94A C97A 1.59(2) .
C95A H95A 0.9800 .
C95A H95B 0.9800 .
C95A H95C 0.9800 .
C96A H96A 0.9800 .
C96A H96B 0.9800 .
C96A H96C 0.9800 .
C97A H97A 0.9800 .
C97A H97B 0.9800 .
C97A H97C 0.9800 .
Si91 O91 1.751(16) .
Si91 C92 1.77(2) .
Si91 C93 1.79(3) .
Si91 C94 1.806(18) .
C91 O91 1.10(2) .
C91 H91C 0.9900 .
C91 H91D 0.9900 .
C92 H92D 0.9800 .
C92 H92E 0.9800 .
C92 H92F 0.9800 .
C93 H93D 0.9800 .
C93 H93E 0.9800 .
C93 H93F 0.9800 .
C94 C95 1.504(19) .
C94 C97 1.602(19) .
C94 C96 1.605(19) .
C95 H95D 0.9800 .
C95 H95E 0.9800 .
C95 H95F 0.9800 .
C96 H96D 0.9800 .
C96 H96E 0.9800 .
C96 H96F 0.9800 .
C97 H97D 0.9800 .
C97 H97E 0.9800 .
C97 H97F 0.9800 .
C101 O101 1.253(5) .
C101 C106 1.438(6) .
C101 C102 1.459(7) .
O102 N102 1.219(5) .
C102 C103 1.390(7) .
C102 N102 1.442(6) .
N102 O103 1.251(6) .
C103 C104 1.353(7) .
C103 H10B 0.9500 .
O104 N104 1.236(7) .
N104 O105 1.226(7) .
N104 C104 1.455(7) .
C104 C105 1.401(8) .
C105 C106 1.379(7) .
C105 H10C 0.9500 .
C106 N106 1.451(7) .
O106 N106 1.234(6) .
N106 O107 1.243(7) .
N111 C111 1.250(13) .
C111 C112 1.282(15) .
C112 H11B 0.9800 .
C112 H11C 0.9800 .
C112 H11D 0.9800 .
N121 C121 1.49(3) .
C121 C122 1.00(4) .
C122 H12B 0.9816 .
C122 H12C 0.9816 .
C122 H12D 0.9816 .
N131 C131 1.226(13) .
C131 C132 1.476(15) .
C132 H13A 0.9800 .
C132 H13B 0.9800 .
C132 H13C 0.9800 .
N141 C141 1.183(18) .
C141 C142 1.382(18) .
C142 H14D 0.9800 .
C142 H14E 0.9800 .
C142 H14F 0.9800 .
N151 C151 1.221(18) .
C151 C152 1.338(18) .
N161 C161 1.169(18) .
N161 C162 1.51(4) 3_655
N161 N161 1.72(5) 3_655
C161 N161 1.169(18) 3_655
C161 C162 1.364(18) 3_655
C161 C162 1.364(18) .
N171 C171 1.187(17) .
C171 C172 1.351(18) .
N181 C181 1.25(2) .
C181 C182 1.47(2) .
N191 C191 1.20(2) .
C191 C192 1.35(2) .
N201 C201 1.67(10) 4
N201 C201 1.67(10) 3
N201 C201 1.67(10) .
N201 C201 1.67(10) 2
C201 C201 1.70(11) 4
C201 C201 1.70(11) 2
C201 C201 2.40(15) 3
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O6 0.88 2.04 2.879(4) 160.4 4
N2 H2A O41 0.88 2.21 3.048(4) 159.6 4
N2 H2B N7 0.88 2.02 2.892(4) 172.1 4
N25 H25A O30 0.88 2.05 2.895(4) 160.5 4
N26 H26A O101 0.88 2.26 2.978(4) 138.1 4
N26 H26A O102 0.88 2.42 3.154(5) 141.5 4
N26 H26B N31 0.88 2.01 2.879(4) 169.7 4
N50 H50A O55 0.88 2.02 2.858(4) 159.0 2
N51 H51A O101 0.88 2.25 2.959(5) 137.4 3
N51 H51A O107 0.88 2.33 3.076(5) 143.1 3
N51 H51B N56 0.88 2.00 2.867(4) 168.8 2
N75 H75A O80 0.88 1.98 2.838(4) 164.6 2
N76 H76A O66 0.88 2.29 2.985(4) 136.0 3
N76 H76B N81 0.88 2.03 2.894(5) 166.2 2
