#------------------------------------------------------------------------------
#$Date: 2019-06-26 10:00:16 +0300 (Wed, 26 Jun 2019) $
#$Revision: 216561 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/18/1551898.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_1551898
loop_
_publ_author_name
'David Gonzalez-Rodriguez'
'Joost L. J. van Dongen'
'Martin Lutz'
'Anthony L. Spek'
'Albertus P. H. J. Schenning'
'E. W. Meijer'
_publ_section_title
;
 G-quadruplex self-assembly regulated by Coulombic interactions
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              151
_journal_page_last               155
_journal_paper_doi               10.1038/nchem.177
_journal_volume                  1
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C316 H520 K4 N80 O84 Si16, C304 H496 K4 N80 O84 Si16, 8(I)'
_chemical_formula_sum            'C620 H1016 I8 K8 N160 O168 Si32'
_chemical_formula_weight         15626.81
_space_group_IT_number           75
_space_group_name_Hall           'P 4'
_space_group_name_H-M_alt        'P 4'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4'
_symmetry_space_group_name_H-M   'P 4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   32.4066(2)
_cell_length_b                   32.4066(2)
_cell_length_c                   23.1808(2)
_cell_measurement_reflns_used    431749
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      1.02
_cell_volume                     24344.2(3)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'HKL2000, denzox, Sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            168986
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.073(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1968
_refine_ls_number_reflns         29518
_refine_ls_number_restraints     2674
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0724
_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)+(0.1437P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2065
_reflns_number_gt                21501
_reflns_number_total             29518
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nchem.177-s2.cif
_cod_data_source_block           s3984a
_cod_database_code               1551898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 1.0000 1.0000 0.25006(16) 0.0500(10) Uani 1 4 d S . .
K2 K 1.0000 1.0000 0.40330(14) 0.0349(8) Uani 1 4 d S . .
K3 K 1.0000 1.0000 0.55216(15) 0.0324(8) Uani 1 4 d S . .
K4 K 1.0000 1.0000 0.70098(14) 0.0281(7) Uani 1 4 d S . .
K5 K 0.5000 0.5000 0.7680(2) 0.0527(11) Uani 1 4 d S . .
K6 K 0.5000 0.5000 0.9180(2) 0.0518(11) Uani 1 4 d S . .
K7 K 0.5000 0.5000 1.0652(2) 0.0556(11) Uani 1 4 d S . .
K8 K 0.5000 0.5000 1.2190(2) 0.0611(11) Uani 1 4 d S . .
O11 O 0.94262(16) 0.95961(15) 0.3335(2) 0.0428(13) Uani 1 1 d . . .
Si1 Si 0.74232(10) 0.90531(11) 0.11363(13) 0.0874(10) Uani 1 1 d D . .
O21 O 0.74938(16) 0.88097(15) 0.3166(3) 0.0589(16) Uani 1 1 d D . .
O31 O 0.69971(14) 0.94023(17) 0.3841(2) 0.0570(16) Uani 1 1 d D . .
O41 O 0.68157(16) 0.9530(2) 0.2910(2) 0.0668(18) Uani 1 1 d D . .
O51 O 0.7586(2) 0.92683(19) 0.1738(2) 0.0770(19) Uani 1 1 d D . .
N11 N 0.88878(15) 1.00560(16) 0.3348(3) 0.0359(15) Uani 1 1 d D . .
H11 H 0.9069 1.0258 0.3323 0.043 Uiso 1 1 calc R . .
N21 N 0.81752(15) 0.98923(14) 0.3425(3) 0.0412(16) Uani 1 1 d D . .
N31 N 0.80799(13) 0.91498(15) 0.3531(3) 0.0411(16) Uani 1 1 d D . .
N41 N 0.87410(16) 0.89349(15) 0.3440(3) 0.0458(17) Uani 1 1 d D . .
N51 N 0.8385(2) 1.05624(16) 0.3357(3) 0.0523(19) Uani 1 1 d D . .
H51A H 0.8126 1.0642 0.3383 0.063 Uiso 1 1 calc R . .
H51B H 0.8583 1.0747 0.3322 0.063 Uiso 1 1 calc R . .
C11 C 0.90390(19) 0.96544(17) 0.3360(3) 0.0364(19) Uani 1 1 d D . .
C21 C 0.84793(18) 1.01616(17) 0.3372(3) 0.042(2) Uani 1 1 d D . .
C31 C 0.83137(16) 0.94998(15) 0.3434(3) 0.0337(18) Uani 1 1 d D . .
C41 C 0.83601(18) 0.88288(19) 0.3537(4) 0.049(2) Uani 1 1 d D . .
H41 H 0.8281 0.8551 0.3606 0.059 Uiso 1 1 calc R . .
C51 C 0.87141(17) 0.93626(16) 0.3391(3) 0.0396(19) Uani 1 1 d D . .
C61 C 0.76360(16) 0.90779(19) 0.3610(3) 0.041(2) Uani 1 1 d D . .
H61 H 0.7584 0.8951 0.3996 0.050 Uiso 1 1 calc R . .
C71 C 0.73758(17) 0.9470(2) 0.3543(3) 0.045(2) Uani 1 1 d D . .
H71 H 0.7523 0.9726 0.3669 0.054 Uiso 1 1 calc R . .
C81 C 0.72479(19) 0.9477(2) 0.2909(3) 0.050(2) Uani 1 1 d D . .
H81 H 0.7388 0.9706 0.2696 0.060 Uiso 1 1 calc R . .
C91 C 0.7381(2) 0.9054(2) 0.2677(3) 0.061(3) Uani 1 1 d D . .
H91 H 0.7135 0.8923 0.2492 0.074 Uiso 1 1 calc R . .
C101 C 0.66814(19) 0.9577(2) 0.3484(3) 0.067(3) Uani 1 1 d D . .
C111 C 0.6635(3) 1.0034(2) 0.3642(4) 0.087(4) Uani 1 1 d D . .
H11A H 0.6543 1.0057 0.4043 0.130 Uiso 1 1 calc R . .
H11B H 0.6430 1.0162 0.3388 0.130 Uiso 1 1 calc R . .
H11C H 0.6901 1.0173 0.3595 0.130 Uiso 1 1 calc R . .
C121 C 0.6281(2) 0.9343(3) 0.3591(5) 0.092(4) Uani 1 1 d D . .
H12A H 0.6195 0.9382 0.3993 0.138 Uiso 1 1 calc R . .
H12B H 0.6325 0.9049 0.3517 0.138 Uiso 1 1 calc R . .
H12C H 0.6066 0.9448 0.3333 0.138 Uiso 1 1 calc R . .
C131 C 0.7720(2) 0.9062(3) 0.2242(3) 0.070(3) Uani 1 1 d D . .
H13A H 0.7963 0.9206 0.2405 0.084 Uiso 1 1 calc R . .
H13B H 0.7803 0.8777 0.2145 0.084 Uiso 1 1 calc R . .
C141 C 0.7861(3) 0.9085(4) 0.0600(5) 0.142(6) Uiso 1 1 d D . .
H14A H 0.8104 0.8945 0.0758 0.213 Uiso 1 1 calc R . .
H14B H 0.7928 0.9375 0.0527 0.213 Uiso 1 1 calc R . .
H14C H 0.7779 0.8952 0.0239 0.213 Uiso 1 1 calc R . .
C151 C 0.7314(5) 0.8488(3) 0.1234(7) 0.172(7) Uiso 1 1 d D . .
H15A H 0.7569 0.8345 0.1343 0.258 Uiso 1 1 calc R . .
H15B H 0.7209 0.8373 0.0871 0.258 Uiso 1 1 calc R . .
H15C H 0.7107 0.8451 0.1538 0.258 Uiso 1 1 calc R . .
C161 C 0.6955(3) 0.9305(3) 0.0934(5) 0.155(6) Uiso 1 1 d D . .
C171 C 0.6620(4) 0.9205(6) 0.1409(7) 0.206(9) Uiso 1 1 d D . .
H17A H 0.6583 0.8905 0.1437 0.309 Uiso 1 1 calc R . .
H17B H 0.6358 0.9334 0.1304 0.309 Uiso 1 1 calc R . .
H17C H 0.6713 0.9312 0.1783 0.309 Uiso 1 1 calc R . .
C181 C 0.6813(5) 0.9147(5) 0.0328(6) 0.197(9) Uiso 1 1 d D . .
H18A H 0.6792 0.8845 0.0334 0.295 Uiso 1 1 calc R . .
H18B H 0.7015 0.9231 0.0036 0.295 Uiso 1 1 calc R . .
H18C H 0.6543 0.9266 0.0234 0.295 Uiso 1 1 calc R . .
C191 C 0.7007(5) 0.9786(3) 0.0950(8) 0.180(8) Uiso 1 1 d D . .
H19A H 0.7095 0.9871 0.1336 0.270 Uiso 1 1 calc R . .
H19B H 0.6742 0.9917 0.0858 0.270 Uiso 1 1 calc R . .
H19C H 0.7214 0.9869 0.0666 0.270 Uiso 1 1 calc R . .
O12 O 1.00578(13) 0.93165(14) 0.4776(2) 0.0349(11) Uani 1 1 d . . .
Si2 Si 0.86230(19) 0.74801(13) 0.27955(18) 0.165(3) Uani 1 1 d D . .
O22 O 0.94585(15) 0.74558(16) 0.4193(2) 0.0551(16) Uani 1 1 d D . .
O32 O 0.94301(16) 0.71432(15) 0.5614(2) 0.0609(16) Uani 1 1 d D . .
O42 O 0.89906(19) 0.68063(14) 0.5013(3) 0.0662(18) Uani 1 1 d D . .
O52 O 0.88755(19) 0.76709(17) 0.3361(2) 0.0743(19) Uani 1 1 d D . .
N12 N 0.93996(13) 0.90565(14) 0.4790(3) 0.0316(14) Uani 1 1 d D . .
H12 H 0.9305 0.9311 0.4787 0.038 Uiso 1 1 calc R . .
N22 N 0.92159(14) 0.83451(14) 0.4793(3) 0.0357(14) Uani 1 1 d D . .
N32 N 0.98274(14) 0.79156(13) 0.4784(3) 0.0349(14) Uani 1 1 d D . .
N42 N 1.03209(14) 0.83999(14) 0.4795(3) 0.0372(15) Uani 1 1 d D . .
N52 N 0.87184(15) 0.88469(17) 0.4831(3) 0.0430(15) Uani 1 1 d D . .
H52A H 0.8528 0.8653 0.4846 0.052 Uiso 1 1 calc R . .
H52B H 0.8646 0.9109 0.4836 0.052 Uiso 1 1 calc R . .
C12 C 0.98247(17) 0.90039(17) 0.4784(3) 0.0365(18) Uani 1 1 d D . .
C22 C 0.91151(16) 0.87440(17) 0.4800(3) 0.0370(18) Uani 1 1 d D . .
C32 C 0.96260(15) 0.82905(15) 0.4790(4) 0.0368(18) Uani 1 1 d D . .
C42 C 1.02431(17) 0.80031(17) 0.4792(4) 0.0390(18) Uani 1 1 d D . .
H42 H 1.0452 0.7797 0.4796 0.047 Uiso 1 1 calc R . .
C52 C 0.99350(15) 0.85818(15) 0.4785(4) 0.0345(17) Uani 1 1 d D . .
C62 C 0.96387(19) 0.75039(18) 0.4751(3) 0.050(2) Uani 1 1 d D . .
H62 H 0.9858 0.7290 0.4804 0.060 Uiso 1 1 calc R . .
C72 C 0.92989(19) 0.74395(19) 0.5208(3) 0.047(2) Uani 1 1 d D . .
H72 H 0.9208 0.7704 0.5392 0.057 Uiso 1 1 calc R . .
C82 C 0.8954(2) 0.72293(18) 0.4864(3) 0.057(2) Uani 1 1 d D . .
H82 H 0.8677 0.7340 0.4975 0.069 Uiso 1 1 calc R . .
C92 C 0.9044(2) 0.7306(2) 0.4226(3) 0.054(2) Uani 1 1 d D . .
H92 H 0.9030 0.7036 0.4018 0.065 Uiso 1 1 calc R . .
C102 C 0.9162(2) 0.67907(17) 0.5572(3) 0.063(3) Uani 1 1 d D . .
C112 C 0.8837(3) 0.6827(3) 0.6044(4) 0.077(3) Uani 1 1 d D . .
H11D H 0.8651 0.6590 0.6026 0.116 Uiso 1 1 calc R . .
H11E H 0.8679 0.7082 0.5989 0.116 Uiso 1 1 calc R . .
H11F H 0.8973 0.6834 0.6422 0.116 Uiso 1 1 calc R . .
C122 C 0.9416(3) 0.6398(2) 0.5644(5) 0.079(3) Uani 1 1 d D . .
H12D H 0.9233 0.6158 0.5620 0.119 Uiso 1 1 calc R . .
H12E H 0.9553 0.6402 0.6021 0.119 Uiso 1 1 calc R . .
H12F H 0.9624 0.6383 0.5338 0.119 Uiso 1 1 calc R . .
C132 C 0.8756(2) 0.7603(2) 0.3934(3) 0.055(2) Uani 1 1 d D . .
H13C H 0.8472 0.7491 0.3942 0.066 Uiso 1 1 calc R . .
H13D H 0.8757 0.7869 0.4145 0.066 Uiso 1 1 calc R . .
C142 C 0.8065(3) 0.7661(5) 0.2852(7) 0.184(8) Uiso 1 1 d D . .
H14D H 0.7947 0.7566 0.3218 0.276 Uiso 1 1 calc R . .
H14E H 0.7905 0.7546 0.2531 0.276 Uiso 1 1 calc R . .
H14F H 0.8056 0.7963 0.2836 0.276 Uiso 1 1 calc R . .
C152 C 0.8621(6) 0.6900(3) 0.2845(7) 0.203(9) Uiso 1 1 d D . .
H15D H 0.8490 0.6815 0.3206 0.304 Uiso 1 1 calc R . .
H15E H 0.8906 0.6798 0.2836 0.304 Uiso 1 1 calc R . .
H15F H 0.8468 0.6785 0.2518 0.304 Uiso 1 1 calc R . .
C162 C 0.8858(4) 0.7647(4) 0.2141(4) 0.228(10) Uiso 1 1 d D . .
C172 C 0.9326(3) 0.7536(5) 0.2187(6) 0.142(6) Uiso 1 1 d D . .
H17D H 0.9446 0.7673 0.2525 0.214 Uiso 1 1 calc R . .
H17E H 0.9470 0.7630 0.1838 0.214 Uiso 1 1 calc R . .
H17F H 0.9358 0.7237 0.2225 0.214 Uiso 1 1 calc R . .
C182 C 0.8766(4) 0.8122(3) 0.2089(6) 0.139(6) Uiso 1 1 d D . .
H18D H 0.8467 0.8166 0.2069 0.208 Uiso 1 1 calc R . .
H18E H 0.8896 0.8230 0.1738 0.208 Uiso 1 1 calc R . .
H18F H 0.8878 0.8266 0.2426 0.208 Uiso 1 1 calc R . .
C192 C 0.8676(6) 0.7402(6) 0.1614(6) 0.266(13) Uiso 1 1 d D . .
H19D H 0.8379 0.7458 0.1582 0.399 Uiso 1 1 calc R . .
H19E H 0.8720 0.7106 0.1672 0.399 Uiso 1 1 calc R . .
H19F H 0.8815 0.7490 0.1259 0.399 Uiso 1 1 calc R . .
O13 O 0.92988(13) 1.00085(14) 0.6236(2) 0.0343(12) Uani 1 1 d . . .
Si3 Si 0.76131(8) 0.83103(7) 0.80910(11) 0.0569(7) Uani 1 1 d D . .
O23 O 0.74876(15) 0.92362(13) 0.6797(2) 0.0421(13) Uani 1 1 d D . .
O33 O 0.72468(14) 0.92251(16) 0.5321(2) 0.0495(15) Uani 1 1 d D . .
O43 O 0.68362(14) 0.88854(19) 0.5970(2) 0.0661(18) Uani 1 1 d D . .
O53 O 0.77685(16) 0.85951(16) 0.7532(2) 0.0553(15) Uani 1 1 d D . .
N13 N 0.91054(15) 0.93316(13) 0.6220(3) 0.0302(14) Uani 1 1 d D . .
H13 H 0.9368 0.9262 0.6225 0.036 Uiso 1 1 calc R . .
N23 N 0.84162(14) 0.90802(15) 0.6211(3) 0.0356(15) Uani 1 1 d D . .
N33 N 0.79313(13) 0.96516(14) 0.6236(3) 0.0332(15) Uani 1 1 d D . .
N43 N 0.83648(14) 1.01901(15) 0.6233(3) 0.0365(15) Uani 1 1 d D . .
N53 N 0.89717(17) 0.86331(15) 0.6171(3) 0.0388(16) Uani 1 1 d D . .
H53A H 0.8801 0.8422 0.6157 0.047 Uiso 1 1 calc R . .
H53B H 0.9240 0.8591 0.6164 0.047 Uiso 1 1 calc R . .
C13 C 0.90162(16) 0.97507(17) 0.6233(3) 0.0314(18) Uani 1 1 d D . .
C23 C 0.88245(16) 0.90152(16) 0.6201(3) 0.0310(18) Uani 1 1 d D . .
C33 C 0.83236(15) 0.94873(16) 0.6225(3) 0.0337(19) Uani 1 1 d D . .
C43 C 0.79773(18) 1.00723(17) 0.6222(4) 0.041(2) Uani 1 1 d D . .
H43 H 0.7752 1.0259 0.6206 0.049 Uiso 1 1 calc R . .
C53 C 0.85831(15) 0.98212(16) 0.6232(3) 0.0290(17) Uani 1 1 d D . .
C63 C 0.75354(18) 0.94298(18) 0.6249(3) 0.041(2) Uani 1 1 d D . .
H63 H 0.7307 0.9633 0.6194 0.049 Uiso 1 1 calc R . .
C73 C 0.75011(19) 0.9096(2) 0.5785(3) 0.048(2) Uani 1 1 d D . .
H73 H 0.7776 0.8993 0.5654 0.058 Uiso 1 1 calc R . .
C83 C 0.72468(18) 0.87609(19) 0.6098(3) 0.044(2) Uani 1 1 d D . .
H83 H 0.7310 0.8477 0.5954 0.053 Uiso 1 1 calc R . .
C93 C 0.7363(2) 0.88177(18) 0.6732(3) 0.049(2) Uani 1 1 d D . .
H93 H 0.7109 0.8774 0.6970 0.059 Uiso 1 1 calc R . .
C103 C 0.68386(18) 0.9061(2) 0.5415(3) 0.052(2) Uani 1 1 d D . .
C113 C 0.6749(3) 0.8743(2) 0.4950(4) 0.066(3) Uani 1 1 d D . .
H11G H 0.6472 0.8630 0.5006 0.099 Uiso 1 1 calc R . .
H11H H 0.6952 0.8519 0.4975 0.099 Uiso 1 1 calc R . .
H11I H 0.6767 0.8873 0.4570 0.099 Uiso 1 1 calc R . .
C123 C 0.6531(3) 0.9420(3) 0.5416(4) 0.079(3) Uani 1 1 d D . .
H12G H 0.6252 0.9313 0.5476 0.119 Uiso 1 1 calc R . .
H12H H 0.6544 0.9564 0.5044 0.119 Uiso 1 1 calc R . .
H12I H 0.6601 0.9612 0.5727 0.119 Uiso 1 1 calc R . .
C133 C 0.7688(2) 0.8524(2) 0.6943(3) 0.047(2) Uani 1 1 d D . .
H13E H 0.7594 0.8237 0.6888 0.056 Uiso 1 1 calc R . .
H13F H 0.7945 0.8564 0.6718 0.056 Uiso 1 1 calc R . .
C143 C 0.8063(3) 0.8005(3) 0.8376(4) 0.080(3) Uiso 1 1 d D . .
H14G H 0.8166 0.7821 0.8073 0.120 Uiso 1 1 calc R . .
H14H H 0.7974 0.7840 0.8708 0.120 Uiso 1 1 calc R . .
H14I H 0.8283 0.8194 0.8495 0.120 Uiso 1 1 calc R . .
C153 C 0.7202(2) 0.7942(3) 0.7860(4) 0.069(3) Uiso 1 1 d D . .
H15G H 0.7312 0.7754 0.7567 0.104 Uiso 1 1 calc R . .
H15H H 0.6969 0.8096 0.7698 0.104 Uiso 1 1 calc R . .
H15I H 0.7108 0.7782 0.8194 0.104 Uiso 1 1 calc R . .
C163 C 0.7407(2) 0.8655(2) 0.8630(3) 0.063(3) Uiso 1 1 d D . .
C173 C 0.7739(3) 0.8987(3) 0.8793(5) 0.090(3) Uiso 1 1 d D . .
H17G H 0.7987 0.8848 0.8940 0.135 Uiso 1 1 calc R . .
H17H H 0.7629 0.9170 0.9091 0.135 Uiso 1 1 calc R . .
H17I H 0.7811 0.9148 0.8450 0.135 Uiso 1 1 calc R . .
C183 C 0.7297(3) 0.8400(3) 0.9181(4) 0.087(3) Uiso 1 1 d D . .
H18G H 0.7543 0.8254 0.9317 0.131 Uiso 1 1 calc R . .
H18H H 0.7081 0.8199 0.9087 0.131 Uiso 1 1 calc R . .
H18I H 0.7197 0.8586 0.9483 0.131 Uiso 1 1 calc R . .
C193 C 0.7025(2) 0.8897(3) 0.8393(4) 0.077(3) Uiso 1 1 d D . .
H19G H 0.6809 0.8701 0.8283 0.115 Uiso 1 1 calc R . .
H19H H 0.7108 0.9058 0.8054 0.115 Uiso 1 1 calc R . .
H19I H 0.6920 0.9083 0.8692 0.115 Uiso 1 1 calc R . .
O14 O 0.96591(14) 0.93713(15) 0.7612(2) 0.0413(13) Uani 1 1 d . . .
Si4 Si 0.95023(14) 0.82597(14) 0.96694(19) 0.1317(16) Uani 1 1 d D . .
O24 O 0.92398(15) 0.74393(16) 0.8227(2) 0.0556(16) Uani 1 1 d D . .
O34 O 0.96214(17) 0.69380(14) 0.7236(3) 0.0651(18) Uani 1 1 d D . .
O44 O 0.9912(2) 0.67439(16) 0.8087(3) 0.076(2) Uani 1 1 d D . .
O54 O 0.9463(2) 0.7846(2) 0.9261(4) 0.117(3) Uani 1 1 d D . .
N14 N 1.01825(15) 0.88942(14) 0.7653(3) 0.0318(15) Uani 1 1 d D . .
H14 H 1.0364 0.9096 0.7675 0.038 Uiso 1 1 calc R . .
N24 N 1.00942(14) 0.81631(15) 0.7640(3) 0.0347(15) Uani 1 1 d D . .
N34 N 0.93612(16) 0.79942(14) 0.7578(3) 0.0460(18) Uani 1 1 d D . .
N44 N 0.90869(15) 0.86334(16) 0.7556(3) 0.0421(17) Uani 1 1 d D . .
N54 N 1.07403(16) 0.84570(18) 0.7649(3) 0.0441(17) Uani 1 1 d D . .
H54A H 1.0852 0.8210 0.7645 0.053 Uiso 1 1 calc R . .
H54B H 1.0899 0.8678 0.7654 0.053 Uiso 1 1 calc R . .
C14 C 0.97726(16) 0.90056(18) 0.7628(3) 0.0300(17) Uani 1 1 d D . .
C24 C 1.03353(17) 0.84975(17) 0.7647(3) 0.040(2) Uani 1 1 d D . .
C34 C 0.96908(16) 0.82683(17) 0.7611(4) 0.041(2) Uani 1 1 d D . .
C44 C 0.90134(19) 0.82390(19) 0.7551(4) 0.047(2) Uani 1 1 d D . .
H44 H 0.8742 0.8128 0.7531 0.056 Uiso 1 1 calc R . .
C54 C 0.95131(16) 0.86541(16) 0.7590(4) 0.039(2) Uani 1 1 d D . .
C64 C 0.9341(2) 0.75461(17) 0.7653(3) 0.049(2) Uani 1 1 d D . .
H64 H 0.9117 0.7439 0.7397 0.059 Uiso 1 1 calc R . .
C74 C 0.9737(2) 0.73143(17) 0.7505(3) 0.057(3) Uani 1 1 d D . .
H74 H 0.9935 0.7481 0.7271 0.068 Uiso 1 1 calc R . .
C84 C 0.9912(2) 0.7182(2) 0.8097(3) 0.058(3) Uani 1 1 d D . .
H84 H 1.0195 0.7296 0.8164 0.070 Uiso 1 1 calc R . .
C94 C 0.9601(2) 0.7343(2) 0.8542(3) 0.053(2) Uani 1 1 d D . .
H94 H 0.9536 0.7115 0.8818 0.063 Uiso 1 1 calc R . .
C104 C 0.9853(2) 0.66144(18) 0.7512(3) 0.064(3) Uani 1 1 d D . .
C114 C 1.0270(2) 0.6567(3) 0.7210(5) 0.087(4) Uani 1 1 d D . .
H11J H 1.0227 0.6478 0.6811 0.130 Uiso 1 1 calc R . .
H11K H 1.0436 0.6360 0.7414 0.130 Uiso 1 1 calc R . .
H11L H 1.0416 0.6832 0.7213 0.130 Uiso 1 1 calc R . .
C124 C 0.9603(3) 0.6215(2) 0.7498(5) 0.094(4) Uani 1 1 d D . .
H12J H 0.9565 0.6128 0.7097 0.141 Uiso 1 1 calc R . .
H12K H 0.9333 0.6263 0.7676 0.141 Uiso 1 1 calc R . .
H12L H 0.9750 0.6000 0.7711 0.141 Uiso 1 1 calc R . .
C134 C 0.9767(3) 0.7701(3) 0.8878(4) 0.077(3) Uani 1 1 d D . .
H13G H 1.0015 0.7614 0.9097 0.092 Uiso 1 1 calc R . .
H13H H 0.9849 0.7925 0.8610 0.092 Uiso 1 1 calc R . .
C144 C 1.0008(4) 0.8521(5) 0.9549(8) 0.199(9) Uiso 1 1 d D . .
H14J H 1.0229 0.8314 0.9550 0.299 Uiso 1 1 calc R . .
H14K H 1.0057 0.8722 0.9857 0.299 Uiso 1 1 calc R . .
H14L H 1.0004 0.8662 0.9175 0.299 Uiso 1 1 calc R . .
C154 C 0.9529(7) 0.8037(6) 1.0436(5) 0.309(16) Uiso 1 1 d D . .
H15J H 0.9775 0.7862 1.0472 0.463 Uiso 1 1 calc R . .
H15K H 0.9282 0.7871 1.0511 0.463 Uiso 1 1 calc R . .
H15L H 0.9544 0.8263 1.0716 0.463 Uiso 1 1 calc R . .
C164 C 0.9039(3) 0.8549(3) 0.9663(5) 0.193(8) Uiso 1 1 d D . .
C174 C 0.9061(6) 0.8878(5) 1.0163(8) 0.296(16) Uiso 1 1 d D . .
H17J H 0.9085 0.8737 1.0535 0.444 Uiso 1 1 calc R . .
H17K H 0.8810 0.9047 1.0159 0.444 Uiso 1 1 calc R . .
H17L H 0.9302 0.9056 1.0104 0.444 Uiso 1 1 calc R . .
C184 C 0.9024(5) 0.8754(5) 0.9052(6) 0.188(8) Uiso 1 1 d D . .
H18J H 0.9276 0.8914 0.8989 0.281 Uiso 1 1 calc R . .
H18K H 0.8784 0.8937 0.9028 0.281 Uiso 1 1 calc R . .
H18L H 0.9002 0.8538 0.8756 0.281 Uiso 1 1 calc R . .
C194 C 0.8661(4) 0.8266(4) 0.9823(7) 0.153(6) Uiso 1 1 d D . .
H19J H 0.8705 0.8143 1.0205 0.229 Uiso 1 1 calc R . .
H19K H 0.8633 0.8046 0.9535 0.229 Uiso 1 1 calc R . .
H19L H 0.8408 0.8432 0.9829 0.229 Uiso 1 1 calc R . .
O15 O 0.55775(16) 0.54539(15) 0.7084(3) 0.0600(18) Uani 1 1 d . . .
Si5 Si 0.68705(13) 0.54484(13) 0.46932(17) 0.1162(13) Uani 1 1 d D . .
O25 O 0.74577(17) 0.61765(16) 0.6470(3) 0.0682(18) Uani 1 1 d D . .
O35 O 0.80197(14) 0.56737(16) 0.7186(2) 0.0566(16) Uani 1 1 d D . .
O45 O 0.81094(15) 0.5448(2) 0.6268(3) 0.080(2) Uani 1 1 d D . .
O55 O 0.7186(2) 0.5554(3) 0.5235(3) 0.118(3) Uani 1 1 d D . .
N15 N 0.61093(16) 0.49934(16) 0.7016(3) 0.052(2) Uani 1 1 d D . .
H15 H 0.5930 0.4789 0.7012 0.062 Uiso 1 1 calc R . .
N25 N 0.68159(16) 0.51655(15) 0.6977(3) 0.0510(19) Uani 1 1 d D . .
N35 N 0.69147(14) 0.59103(15) 0.7059(3) 0.0481(19) Uani 1 1 d D . .
N45 N 0.62466(16) 0.61167(15) 0.7076(4) 0.054(2) Uani 1 1 d D . .
N55 N 0.66099(19) 0.44941(16) 0.6917(4) 0.066(2) Uani 1 1 d D . .
H55A H 0.6868 0.4418 0.6870 0.079 Uiso 1 1 calc R . .
H55B H 0.6413 0.4307 0.6920 0.079 Uiso 1 1 calc R . .
C15 C 0.5950(2) 0.53889(19) 0.7054(4) 0.055(2) Uani 1 1 d D . .
C25 C 0.65169(18) 0.48899(17) 0.6983(4) 0.053(2) Uani 1 1 d D . .
C35 C 0.66758(17) 0.55579(16) 0.7026(4) 0.048(2) Uani 1 1 d D . .
C45 C 0.66356(18) 0.62334(19) 0.7069(4) 0.061(3) Uani 1 1 d D . .
H45 H 0.6718 0.6515 0.7071 0.073 Uiso 1 1 calc R . .
C55 C 0.62730(17) 0.56908(17) 0.7038(4) 0.053(2) Uani 1 1 d D . .
C65 C 0.73599(17) 0.5975(2) 0.6998(3) 0.059(3) Uani 1 1 d D . .
H65 H 0.7457 0.6152 0.7325 0.071 Uiso 1 1 calc R . .
C75 C 0.76156(17) 0.5578(2) 0.6990(3) 0.056(3) Uani 1 1 d D . .
H75 H 0.7484 0.5345 0.7204 0.067 Uiso 1 1 calc R . .
C85 C 0.76775(19) 0.5490(2) 0.6342(3) 0.058(3) Uani 1 1 d D . .
H85 H 0.7528 0.5235 0.6220 0.070 Uiso 1 1 calc R . .
C95 C 0.7507(2) 0.5874(2) 0.6034(3) 0.068(3) Uani 1 1 d D . .
H95 H 0.7719 0.5974 0.5754 0.082 Uiso 1 1 calc R . .
C105 C 0.82941(19) 0.5444(2) 0.6819(4) 0.079(3) Uani 1 1 d D . .
C115 C 0.8329(3) 0.5002(2) 0.7034(4) 0.070(3) Uani 1 1 d D . .
H11M H 0.8521 0.4849 0.6786 0.105 Uiso 1 1 calc R . .
H11N H 0.8057 0.4871 0.7022 0.105 Uiso 1 1 calc R . .
H11O H 0.8433 0.5002 0.7431 0.105 Uiso 1 1 calc R . .
C125 C 0.8705(2) 0.5670(3) 0.6821(5) 0.092(4) Uani 1 1 d D . .
H12M H 0.8903 0.5519 0.6582 0.138 Uiso 1 1 calc R . .
H12N H 0.8809 0.5688 0.7217 0.138 Uiso 1 1 calc R . .
H12O H 0.8667 0.5949 0.6665 0.138 Uiso 1 1 calc R . .
C135 C 0.7109(3) 0.5804(3) 0.5715(4) 0.090(4) Uani 1 1 d D . .
H13I H 0.6906 0.5669 0.5972 0.108 Uiso 1 1 calc R . .
H13J H 0.6993 0.6072 0.5588 0.108 Uiso 1 1 calc R . .
C145 C 0.6856(7) 0.5921(5) 0.4215(8) 0.302(16) Uiso 1 1 d D . .
H14M H 0.7138 0.5995 0.4100 0.453 Uiso 1 1 calc R . .
H14N H 0.6732 0.6152 0.4426 0.453 Uiso 1 1 calc R . .
H14O H 0.6692 0.5862 0.3870 0.453 Uiso 1 1 calc R . .
C155 C 0.7121(5) 0.5019(4) 0.4267(7) 0.204(9) Uiso 1 1 d D . .
H15M H 0.7394 0.5108 0.4135 0.306 Uiso 1 1 calc R . .
H15N H 0.6949 0.4951 0.3933 0.306 Uiso 1 1 calc R . .
H15O H 0.7150 0.4774 0.4512 0.306 Uiso 1 1 calc R . .
C165 C 0.6374(3) 0.5289(4) 0.4930(5) 0.190(8) Uiso 1 1 d D . .
C175 C 0.6147(6) 0.5685(5) 0.5164(10) 0.264(13) Uiso 1 1 d D . .
H17M H 0.6128 0.5891 0.4856 0.396 Uiso 1 1 calc R . .
H17N H 0.6302 0.5800 0.5489 0.396 Uiso 1 1 calc R . .
H17O H 0.5868 0.5610 0.5292 0.396 Uiso 1 1 calc R . .
C185 C 0.6416(6) 0.4956(5) 0.5414(7) 0.207(9) Uiso 1 1 d D . .
H18M H 0.6568 0.4718 0.5264 0.310 Uiso 1 1 calc R . .
H18N H 0.6140 0.4869 0.5538 0.310 Uiso 1 1 calc R . .
H18O H 0.6565 0.5074 0.5743 0.310 Uiso 1 1 calc R . .
C195 C 0.6095(5) 0.5129(7) 0.4420(8) 0.290(15) Uiso 1 1 d D . .
H19M H 0.6065 0.5348 0.4130 0.436 Uiso 1 1 calc R . .
H19N H 0.5822 0.5055 0.4570 0.436 Uiso 1 1 calc R . .
H19O H 0.6223 0.4887 0.4242 0.436 Uiso 1 1 calc R . .
O16 O 0.49311(14) 0.56952(14) 0.8476(3) 0.0536(15) Uani 1 1 d . . .
Si6 Si 0.62966(12) 0.75646(10) 0.63337(16) 0.1050(13) Uani 1 1 d D . .
O26 O 0.55405(17) 0.75225(18) 0.7761(3) 0.0690(18) Uani 1 1 d D . .
O36 O 0.5600(2) 0.7985(2) 0.9014(4) 0.150(5) Uani 1 1 d D . .
O46 O 0.62491(18) 0.80259(18) 0.8604(3) 0.106(3) Uani 1 1 d D . .
O56 O 0.6097(2) 0.72956(17) 0.6873(3) 0.076(2) Uani 1 1 d D . .
N16 N 0.55848(15) 0.59536(15) 0.8477(4) 0.0534(19) Uani 1 1 d D . .
H16 H 0.5678 0.5699 0.8496 0.064 Uiso 1 1 calc R . .
N26 N 0.57758(14) 0.66655(14) 0.8420(3) 0.0481(18) Uani 1 1 d D . .
N36 N 0.51624(15) 0.70947(14) 0.8367(3) 0.056(2) Uani 1 1 d D . .
N46 N 0.46664(15) 0.66134(15) 0.8415(3) 0.0490(18) Uani 1 1 d D . .
N56 N 0.62696(16) 0.61632(18) 0.8485(4) 0.060(2) Uani 1 1 d D . .
H56A H 0.6462 0.6353 0.8451 0.072 Uiso 1 1 calc R . .
H56B H 0.6339 0.5902 0.8523 0.072 Uiso 1 1 calc R . .
C16 C 0.51641(17) 0.60055(17) 0.8449(4) 0.044(2) Uani 1 1 d D . .
C26 C 0.58758(17) 0.62703(17) 0.8478(4) 0.052(2) Uani 1 1 d D . .
C36 C 0.53612(16) 0.67198(15) 0.8431(4) 0.046(2) Uani 1 1 d D . .
C46 C 0.47475(18) 0.70096(18) 0.8378(4) 0.053(2) Uani 1 1 d D . .
H46 H 0.4540 0.7216 0.8360 0.063 Uiso 1 1 calc R . .
C56 C 0.50521(15) 0.64271(15) 0.8417(4) 0.0351(18) Uani 1 1 d D . .
C66 C 0.5354(2) 0.75011(18) 0.8309(3) 0.061(3) Uani 1 1 d D . .
H66 H 0.5133 0.7716 0.8332 0.073 Uiso 1 1 calc R . .
C76 C 0.5682(2) 0.7594(2) 0.8771(3) 0.079(3) Uani 1 1 d D . .
H76 H 0.5701 0.7372 0.9069 0.094 Uiso 1 1 calc R . .
C86 C 0.6083(2) 0.7644(2) 0.8435(4) 0.068(3) Uani 1 1 d D . .
H86 H 0.6279 0.7418 0.8540 0.081 Uiso 1 1 calc R . .
C96 C 0.5970(2) 0.7612(3) 0.7796(4) 0.082(4) Uani 1 1 d D . .
H96 H 0.6014 0.7891 0.7620 0.098 Uiso 1 1 calc R . .
C106 C 0.5946(2) 0.8250(2) 0.8899(4) 0.077(3) Uani 1 1 d D . .
C116 C 0.6112(4) 0.8408(6) 0.9476(5) 0.194(10) Uani 1 1 d D . .
H11P H 0.5896 0.8565 0.9674 0.290 Uiso 1 1 calc R . .
H11Q H 0.6351 0.8587 0.9406 0.290 Uiso 1 1 calc R . .
H11R H 0.6196 0.8174 0.9716 0.290 Uiso 1 1 calc R . .
C126 C 0.5791(4) 0.8606(4) 0.8526(8) 0.208(11) Uani 1 1 d D . .
H12P H 0.5575 0.8757 0.8735 0.312 Uiso 1 1 calc R . .
H12Q H 0.5676 0.8497 0.8166 0.312 Uiso 1 1 calc R . .
H12R H 0.6020 0.8793 0.8439 0.312 Uiso 1 1 calc R . .
C136 C 0.6217(3) 0.7311(3) 0.7455(3) 0.069(3) Uani 1 1 d D . .
H13K H 0.6512 0.7388 0.7478 0.083 Uiso 1 1 calc R . .
H13L H 0.6186 0.7033 0.7628 0.083 Uiso 1 1 calc R . .
C146 C 0.6233(4) 0.8133(2) 0.6479(6) 0.134(5) Uiso 1 1 d D . .
H14P H 0.6372 0.8205 0.6841 0.201 Uiso 1 1 calc R . .
H14Q H 0.5938 0.8199 0.6509 0.201 Uiso 1 1 calc R . .
H14R H 0.6355 0.8291 0.6161 0.201 Uiso 1 1 calc R . .
C156 C 0.6872(2) 0.7462(4) 0.6284(6) 0.137(5) Uiso 1 1 d D . .
H15P H 0.7007 0.7553 0.6641 0.206 Uiso 1 1 calc R . .
H15Q H 0.6988 0.7614 0.5956 0.206 Uiso 1 1 calc R . .
H15R H 0.6920 0.7166 0.6229 0.206 Uiso 1 1 calc R . .
C166 C 0.6067(3) 0.7388(3) 0.5680(4) 0.103(4) Uiso 1 1 d D . .
C176 C 0.5595(3) 0.7480(4) 0.5731(6) 0.116(5) Uiso 1 1 d D . .
H17P H 0.5481 0.7332 0.6063 0.174 Uiso 1 1 calc R . .
H17Q H 0.5455 0.7390 0.5378 0.174 Uiso 1 1 calc R . .
H17R H 0.5553 0.7777 0.5783 0.174 Uiso 1 1 calc R . .
C186 C 0.6160(4) 0.6917(3) 0.5612(6) 0.130(5) Uiso 1 1 d D . .
H18P H 0.6059 0.6769 0.5952 0.195 Uiso 1 1 calc R . .
H18Q H 0.6458 0.6875 0.5574 0.195 Uiso 1 1 calc R . .
H18R H 0.6021 0.6812 0.5266 0.195 Uiso 1 1 calc R . .
C196 C 0.6217(5) 0.7646(5) 0.5149(5) 0.154(6) Uiso 1 1 d D . .
H19P H 0.6156 0.7939 0.5215 0.232 Uiso 1 1 calc R . .
H19Q H 0.6073 0.7552 0.4801 0.232 Uiso 1 1 calc R . .
H19R H 0.6515 0.7609 0.5099 0.232 Uiso 1 1 calc R . .
O17 O 0.56321(18) 0.53094(17) 0.9954(3) 0.0643(18) Uani 1 1 d . . .
Si7 Si 0.8335(2) 0.5514(2) 1.19916(19) 0.184(3) Uani 1 1 d D . .
O27 O 0.75966(15) 0.55550(18) 1.0378(2) 0.0572(16) Uani 1 1 d D . .
O37 O 0.79153(15) 0.55634(17) 0.8984(2) 0.0624(17) Uani 1 1 d D . .
O47 O 0.84380(17) 0.5850(2) 0.9522(3) 0.0698(18) Uani 1 1 d D . .
O57 O 0.8102(3) 0.5523(3) 1.1357(3) 0.139(4) Uani 1 1 d D . .
N17 N 0.60958(16) 0.47738(16) 0.9932(4) 0.061(2) Uani 1 1 d D . .
H17 H 0.5890 0.4599 0.9973 0.073 Uiso 1 1 calc R . .
N27 N 0.68281(18) 0.48312(16) 0.9854(4) 0.061(2) Uani 1 1 d D . .
N37 N 0.70232(14) 0.55463(16) 0.9772(3) 0.0590(19) Uani 1 1 d D . .
N47 N 0.64056(18) 0.58626(15) 0.9849(4) 0.0572(19) Uani 1 1 d D . .
N57 N 0.6517(2) 0.42033(17) 0.9923(4) 0.074(2) Uani 1 1 d D . .
H57A H 0.6761 0.4083 0.9915 0.089 Uiso 1 1 calc R . .
H57B H 0.6292 0.4053 0.9951 0.089 Uiso 1 1 calc R . .
C17 C 0.60039(17) 0.51907(17) 0.9911(4) 0.048(2) Uani 1 1 d D . .
C27 C 0.64896(18) 0.46150(16) 0.9894(4) 0.052(2) Uani 1 1 d D . .
C37 C 0.67352(17) 0.52389(17) 0.9849(4) 0.048(2) Uani 1 1 d D . .
C47 C 0.6806(2) 0.5910(2) 0.9810(5) 0.070(3) Uani 1 1 d D . .
H47 H 0.6936 0.6173 0.9808 0.084 Uiso 1 1 calc R . .
C57 C 0.63628(18) 0.54389(19) 0.9885(4) 0.059(2) Uani 1 1 d D . .
C67 C 0.74712(15) 0.5482(2) 0.9799(3) 0.049(2) Uani 1 1 d D . .
H67 H 0.7540 0.5192 0.9685 0.059 Uiso 1 1 calc R . .
C77 C 0.77199(18) 0.5789(2) 0.9430(3) 0.060(3) Uani 1 1 d D . .
H77 H 0.7551 0.6025 0.9285 0.072 Uiso 1 1 calc R . .
C87 C 0.8074(2) 0.5924(2) 0.9827(3) 0.067(3) Uani 1 1 d D . .
H87 H 0.8048 0.6222 0.9934 0.080 Uiso 1 1 calc R . .
C97 C 0.8027(2) 0.5644(3) 1.0358(3) 0.067(3) Uani 1 1 d D . .
H97 H 0.8178 0.5381 1.0280 0.081 Uiso 1 1 calc R . .
C107 C 0.8335(2) 0.5714(2) 0.8961(3) 0.071(3) Uani 1 1 d D . .
C117 C 0.8351(3) 0.6074(3) 0.8535(4) 0.085(3) Uani 1 1 d D . .
H11S H 0.8635 0.6178 0.8509 0.127 Uiso 1 1 calc R . .
H11T H 0.8169 0.6296 0.8670 0.127 Uiso 1 1 calc R . .
H11U H 0.8260 0.5980 0.8154 0.127 Uiso 1 1 calc R . .
C127 C 0.8624(3) 0.5358(3) 0.8809(5) 0.087(4) Uani 1 1 d D . .
H12S H 0.8908 0.5462 0.8781 0.131 Uiso 1 1 calc R . .
H12T H 0.8541 0.5239 0.8438 0.131 Uiso 1 1 calc R . .
H12U H 0.8609 0.5146 0.9109 0.131 Uiso 1 1 calc R . .
C137 C 0.8178(3) 0.5815(3) 1.0917(3) 0.098(4) Uani 1 1 d D . .
H13M H 0.8478 0.5872 1.0892 0.118 Uiso 1 1 calc R . .
H13N H 0.8034 0.6076 1.1005 0.118 Uiso 1 1 calc R . .
C147 C 0.8511(10) 0.6051(5) 1.2176(11) 0.51(4) Uiso 1 1 d D . .
H14S H 0.8688 0.6157 1.1867 0.762 Uiso 1 1 calc R . .
H14T H 0.8666 0.6046 1.2539 0.762 Uiso 1 1 calc R . .
H14U H 0.8270 0.6232 1.2219 0.762 Uiso 1 1 calc R . .
C157 C 0.8810(7) 0.5180(10) 1.1914(13) 0.89(9) Uiso 1 1 d D . .
H15S H 0.9001 0.5308 1.1639 1.335 Uiso 1 1 calc R . .
H15T H 0.8730 0.4907 1.1772 1.335 Uiso 1 1 calc R . .
H15U H 0.8946 0.5152 1.2290 1.335 Uiso 1 1 calc R . .
C167 C 0.8004(5) 0.5275(6) 1.2510(6) 0.59(5) Uiso 1 1 d D . .
C177 C 0.7579(6) 0.5505(9) 1.2520(13) 0.38(2) Uiso 1 1 d D . .
H17S H 0.7621 0.5792 1.2640 0.570 Uiso 1 1 calc R . .
H17T H 0.7394 0.5367 1.2792 0.570 Uiso 1 1 calc R . .
H17U H 0.7457 0.5499 1.2133 0.570 Uiso 1 1 calc R . .
C187 C 0.7951(9) 0.4814(6) 1.2316(12) 0.38(2) Uiso 1 1 d D . .
H18S H 0.8221 0.4678 1.2310 0.566 Uiso 1 1 calc R . .
H18T H 0.7829 0.4805 1.1929 0.566 Uiso 1 1 calc R . .
H18U H 0.7769 0.4670 1.2587 0.566 Uiso 1 1 calc R . .
C197 C 0.8190(9) 0.5317(10) 1.3132(6) 0.38(2) Uiso 1 1 d D . .
H19S H 0.8465 0.5191 1.3142 0.576 Uiso 1 1 calc R . .
H19T H 0.8010 0.5176 1.3409 0.576 Uiso 1 1 calc R . .
H19U H 0.8212 0.5609 1.3235 0.576 Uiso 1 1 calc R . .
O18 O 0.56513(18) 0.5221(2) 1.1443(3) 0.0736(19) Uani 1 1 d . . .
Si8 Si 0.64130(11) 0.73147(11) 1.30030(17) 0.1023(12) Uani 1 1 d D . .
O28 O 0.7361(2) 0.64461(19) 1.1680(3) 0.090(2) Uani 1 1 d D . .
O38 O 0.7252(2) 0.6802(2) 1.0430(3) 0.115(3) Uani 1 1 d D . .
O48 O 0.7291(3) 0.7339(2) 1.1077(4) 0.145(4) Uani 1 1 d D . .
O58 O 0.6822(2) 0.7180(2) 1.2619(4) 0.115(3) Uani 1 1 d D . .
N18 N 0.5609(2) 0.59274(18) 1.1391(4) 0.068(2) Uani 1 1 d D . .
H18 H 0.5338 0.5911 1.1411 0.081 Uiso 1 1 calc R . .
N28 N 0.61812(19) 0.6387(2) 1.1330(4) 0.074(2) Uani 1 1 d D . .
N38 N 0.68302(18) 0.60025(18) 1.1313(4) 0.073(2) Uani 1 1 d D . .
N48 N 0.6586(2) 0.5350(2) 1.1361(4) 0.077(3) Uani 1 1 d D . .
N58 N 0.5526(2) 0.6638(2) 1.1347(4) 0.094(3) Uani 1 1 d D . .
H58A H 0.5628 0.6890 1.1332 0.113 Uiso 1 1 calc R . .
H58B H 0.5257 0.6601 1.1359 0.113 Uiso 1 1 calc R . .
C18 C 0.5829(2) 0.5563(2) 1.1403(5) 0.070(3) Uani 1 1 d D . .
C28 C 0.5779(2) 0.6313(2) 1.1349(5) 0.069(3) Uani 1 1 d D . .
C38 C 0.64032(19) 0.6034(2) 1.1352(4) 0.063(3) Uani 1 1 d D . .
C48 C 0.6913(2) 0.5584(2) 1.1311(5) 0.088(4) Uani 1 1 d D . .
H48 H 0.7184 0.5476 1.1276 0.105 Uiso 1 1 calc R . .
C58 C 0.6262(2) 0.5632(2) 1.1380(6) 0.087(4) Uani 1 1 d D . .
C68 C 0.7149(2) 0.6312(2) 1.1183(4) 0.092(4) Uani 1 1 d D . .
H68 H 0.7355 0.6182 1.0919 0.110 Uiso 1 1 calc R . .
C78 C 0.6979(3) 0.6698(2) 1.0884(3) 0.091(4) Uani 1 1 d D . .
H78 H 0.6689 0.6662 1.0749 0.109 Uiso 1 1 calc R . .
C88 C 0.7023(3) 0.7045(2) 1.1332(4) 0.104(5) Uani 1 1 d D . .
H88 H 0.6749 0.7172 1.1417 0.125 Uiso 1 1 calc R . .
C98 C 0.7198(3) 0.6835(3) 1.1872(4) 0.098(4) Uani 1 1 d D . .
H98 H 0.7438 0.7005 1.2004 0.117 Uiso 1 1 calc R . .
C108 C 0.7327(3) 0.7239(3) 1.0488(4) 0.127(5) Uani 1 1 d D . .
C118 C 0.7000(5) 0.7468(5) 1.0137(7) 0.228(10) Uiso 1 1 d D . .
H11V H 0.7047 0.7766 1.0167 0.342 Uiso 1 1 calc R . .
H11W H 0.6725 0.7402 1.0288 0.342 Uiso 1 1 calc R . .
H11X H 0.7017 0.7384 0.9732 0.342 Uiso 1 1 calc R . .
C128 C 0.7757(4) 0.7337(5) 1.0258(6) 0.159(6) Uiso 1 1 d D . .
H12V H 0.7808 0.7635 1.0290 0.238 Uiso 1 1 calc R . .
H12W H 0.7775 0.7254 0.9852 0.238 Uiso 1 1 calc R . .
H12X H 0.7963 0.7187 1.0483 0.238 Uiso 1 1 calc R . .
C138 C 0.6912(4) 0.6793(3) 1.2375(5) 0.117(5) Uiso 1 1 d D . .
H13O H 0.6652 0.6661 1.2246 0.141 Uiso 1 1 calc R . .
H13P H 0.7040 0.6613 1.2670 0.141 Uiso 1 1 calc R . .
C148 C 0.6354(4) 0.6963(4) 1.3642(5) 0.132(5) Uiso 1 1 d D . .
H14V H 0.6317 0.6679 1.3508 0.198 Uiso 1 1 calc R . .
H14W H 0.6113 0.7047 1.3869 0.198 Uiso 1 1 calc R . .
H14X H 0.6602 0.6979 1.3883 0.198 Uiso 1 1 calc R . .
C158 C 0.5933(3) 0.7266(5) 1.2549(6) 0.170(7) Uiso 1 1 d D . .
H15V H 0.5893 0.6977 1.2439 0.255 Uiso 1 1 calc R . .
H15W H 0.5962 0.7435 1.2201 0.255 Uiso 1 1 calc R . .
H15X H 0.5693 0.7361 1.2771 0.255 Uiso 1 1 calc R . .
C168 C 0.6481(3) 0.7849(2) 1.3199(4) 0.099(4) Uiso 1 1 d D . .
C178 C 0.6099(4) 0.7990(4) 1.3567(6) 0.147(6) Uiso 1 1 d D . .
H17V H 0.6068 0.7806 1.3901 0.221 Uiso 1 1 calc R . .
H17W H 0.5849 0.7976 1.3329 0.221 Uiso 1 1 calc R . .
H17X H 0.6141 0.8273 1.3701 0.221 Uiso 1 1 calc R . .
C188 C 0.6882(4) 0.7893(4) 1.3570(6) 0.160(6) Uiso 1 1 d D . .
H18V H 0.6866 0.7708 1.3903 0.240 Uiso 1 1 calc R . .
H18W H 0.6908 0.8179 1.3705 0.240 Uiso 1 1 calc R . .
H18X H 0.7123 0.7822 1.3335 0.240 Uiso 1 1 calc R . .
C198 C 0.6495(4) 0.8142(4) 1.2666(5) 0.136(5) Uiso 1 1 d D . .
H19V H 0.6723 0.8061 1.2413 0.205 Uiso 1 1 calc R . .
H19W H 0.6535 0.8426 1.2796 0.205 Uiso 1 1 calc R . .
H19X H 0.6234 0.8121 1.2453 0.205 Uiso 1 1 calc R . .
I1 I 0.722332(17) 0.67279(2) 0.84680(4) 0.0715(2) Uani 1 1 d . . .
I2 I 0.783837(17) 0.811877(18) 0.48260(4) 0.0638(2) Uani 1 1 d . . .
O19 O 0.9223(2) 0.9970(2) 0.1998(3) 0.087(2) Uiso 1 1 d D . .
C19 C 0.8929(3) 0.9746(4) 0.1913(2) 0.080(3) Uiso 1 1 d D . .
C29 C 0.8930(4) 0.9298(4) 0.1851(5) 0.096(4) Uiso 1 1 d D . .
H29A H 0.9213 0.9195 0.1878 0.143 Uiso 1 1 calc R . .
H29B H 0.8813 0.9222 0.1475 0.143 Uiso 1 1 calc R . .
H29C H 0.8763 0.9174 0.2158 0.143 Uiso 1 1 calc R . .
C39 C 0.8481(4) 0.9975(4) 0.1862(6) 0.108(4) Uiso 1 1 d D . .
H39A H 0.8516 1.0272 0.1920 0.161 Uiso 1 1 calc R . .
H39B H 0.8294 0.9865 0.2157 0.161 Uiso 1 1 calc R . .
H39C H 0.8364 0.9924 0.1479 0.161 Uiso 1 1 calc R . .
O1W O 0.5854(7) 0.4902(7) 1.2803(10) 0.307(10) Uiso 1 1 d . . .
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'
I I -0.4742 1.8119 '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'
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'
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
O19 K1 O19 130.4(3) . 3_775
O19 K1 O19 79.86(13) . 2_755
O19 K1 O19 79.86(13) 3_775 2_755
O19 K1 O19 79.87(13) . 4_575
O19 K1 O19 79.86(13) 3_775 4_575
O19 K1 O19 130.4(3) 2_755 4_575
O19 K1 O11 148.46(19) . 3_775
O19 K1 O11 72.03(18) 3_775 3_775
O19 K1 O11 130.35(19) 2_755 3_775
O19 K1 O11 84.05(18) 4_575 3_775
O19 K1 O11 130.34(19) . 2_755
O19 K1 O11 84.05(18) 3_775 2_755
O19 K1 O11 72.03(18) 2_755 2_755
O19 K1 O11 148.46(19) 4_575 2_755
O11 K1 O11 65.17(12) 3_775 2_755
O19 K1 O11 84.05(18) . 4_575
O19 K1 O11 130.35(19) 3_775 4_575
O19 K1 O11 148.46(19) 2_755 4_575
O19 K1 O11 72.03(18) 4_575 4_575
O11 K1 O11 65.16(12) 3_775 4_575
O11 K1 O11 99.2(2) 2_755 4_575
O19 K1 O11 72.03(18) . .
O19 K1 O11 148.46(19) 3_775 .
O19 K1 O11 84.05(18) 2_755 .
O19 K1 O11 130.35(19) 4_575 .
O11 K1 O11 99.2(2) 3_775 .
O11 K1 O11 65.16(12) 2_755 .
O11 K1 O11 65.16(12) 4_575 .
O19 K1 K2 114.80(16) . .
O19 K1 K2 114.80(16) 3_775 .
O19 K1 K2 114.80(16) 2_755 .
O19 K1 K2 114.80(16) 4_575 .
O11 K1 K2 49.60(11) 3_775 .
O11 K1 K2 49.60(11) 2_755 .
O11 K1 K2 49.60(11) 4_575 .
O11 K1 K2 49.60(11) . .
O11 K2 O11 70.38(12) . 4_575
O11 K2 O11 109.2(2) . 3_775
O11 K2 O11 70.38(12) 4_575 3_775
O11 K2 O11 70.38(12) . 2_755
O11 K2 O11 109.2(2) 4_575 2_755
O11 K2 O11 70.38(12) 3_775 2_755
O11 K2 O12 155.66(13) . 2_755
O11 K2 O12 132.85(13) 4_575 2_755
O11 K2 O12 78.40(14) 3_775 2_755
O11 K2 O12 91.72(14) 2_755 2_755
O11 K2 O12 132.85(13) . 3_775
O11 K2 O12 78.40(14) 4_575 3_775
O11 K2 O12 91.72(14) 3_775 3_775
O11 K2 O12 155.66(13) 2_755 3_775
O12 K2 O12 67.96(12) 2_755 3_775
O11 K2 O12 91.72(14) . .
O11 K2 O12 155.66(13) 4_575 .
O11 K2 O12 132.85(13) 3_775 .
O11 K2 O12 78.40(14) 2_755 .
O12 K2 O12 67.96(12) 2_755 .
O12 K2 O12 104.4(2) 3_775 .
O11 K2 O12 78.40(14) . 4_575
O11 K2 O12 91.72(14) 4_575 4_575
O11 K2 O12 155.66(13) 3_775 4_575
O11 K2 O12 132.85(13) 2_755 4_575
O12 K2 O12 104.4(2) 2_755 4_575
O12 K2 O12 67.96(12) 3_775 4_575
O12 K2 O12 67.96(12) . 4_575
O11 K2 K3 125.42(12) . .
O11 K2 K3 125.42(12) 4_575 .
O11 K2 K3 125.42(12) 3_775 .
O11 K2 K3 125.42(12) 2_755 .
O12 K2 K3 52.22(11) 2_755 .
O12 K2 K3 52.22(11) 3_775 .
O12 K2 K3 52.22(11) . .
O12 K2 K3 52.22(11) 4_575 .
O11 K2 K1 54.58(12) . .
O11 K2 K1 54.58(12) 4_575 .
O11 K2 K1 54.58(12) 3_775 .
O11 K2 K1 54.58(12) 2_755 .
O12 K2 K1 127.78(11) 2_755 .
O12 K2 K1 127.78(11) 3_775 .
O12 K2 K1 127.78(11) . .
O12 K2 K1 127.78(11) 4_575 .
K3 K2 K1 180.000(1) . .
O13 K3 O13 69.72(11) 3_775 2_755
O13 K3 O13 107.9(2) 3_775 .
O13 K3 O13 69.72(11) 2_755 .
O13 K3 O13 69.72(11) 3_775 4_575
O13 K3 O13 107.9(2) 2_755 4_575
O13 K3 O13 69.72(11) . 4_575
O13 K3 O12 175.24(14) 3_775 4_575
O13 K3 O12 107.45(13) 2_755 4_575
O13 K3 O12 74.10(14) . 4_575
O13 K3 O12 115.01(13) 4_575 4_575
O13 K3 O12 107.45(13) 3_775 .
O13 K3 O12 74.10(14) 2_755 .
O13 K3 O12 115.01(13) . .
O13 K3 O12 175.24(14) 4_575 .
O12 K3 O12 67.88(12) 4_575 .
O13 K3 O12 74.10(14) 3_775 2_755
O13 K3 O12 115.01(13) 2_755 2_755
O13 K3 O12 175.24(14) . 2_755
O13 K3 O12 107.45(13) 4_575 2_755
O12 K3 O12 104.3(2) 4_575 2_755
O12 K3 O12 67.88(12) . 2_755
O13 K3 O12 115.01(13) 3_775 3_775
O13 K3 O12 175.24(14) 2_755 3_775
O13 K3 O12 107.45(13) . 3_775
O13 K3 O12 74.10(14) 4_575 3_775
O12 K3 O12 67.87(12) 4_575 3_775
O12 K3 O12 104.3(2) . 3_775
O12 K3 O12 67.88(12) 2_755 3_775
O13 K3 K4 53.93(11) 3_775 .
O13 K3 K4 53.93(11) 2_755 .
O13 K3 K4 53.93(11) . .
O13 K3 K4 53.93(11) 4_575 .
O12 K3 K4 127.86(12) 4_575 .
O12 K3 K4 127.86(12) . .
O12 K3 K4 127.86(12) 2_755 .
O12 K3 K4 127.86(12) 3_775 .
O13 K3 K2 126.07(11) 3_775 .
O13 K3 K2 126.07(11) 2_755 .
O13 K3 K2 126.07(11) . .
O13 K3 K2 126.07(11) 4_575 .
O12 K3 K2 52.14(12) 4_575 .
O12 K3 K2 52.14(12) . .
O12 K3 K2 52.14(12) 2_755 .
O12 K3 K2 52.14(12) 3_775 .
K4 K3 K2 180.000(1) . .
O14 K4 O14 74.58(12) 3_775 2_755
O14 K4 O14 117.9(3) 3_775 .
O14 K4 O14 74.58(12) 2_755 .
O14 K4 O14 74.58(12) 3_775 4_575
O14 K4 O14 117.9(3) 2_755 4_575
O14 K4 O14 74.58(12) . 4_575
O14 K4 O13 90.36(14) 3_775 3_775
O14 K4 O13 74.03(15) 2_755 3_775
O14 K4 O13 129.27(13) . 3_775
O14 K4 O13 156.14(14) 4_575 3_775
O14 K4 O13 156.14(14) 3_775 2_755
O14 K4 O13 90.36(14) 2_755 2_755
O14 K4 O13 74.02(14) . 2_755
O14 K4 O13 129.27(13) 4_575 2_755
O13 K4 O13 67.41(11) 3_775 2_755
O14 K4 O13 129.27(13) 3_775 .
O14 K4 O13 156.14(14) 2_755 .
O14 K4 O13 90.36(14) . .
O14 K4 O13 74.02(15) 4_575 .
O13 K4 O13 103.4(2) 3_775 .
O13 K4 O13 67.41(12) 2_755 .
O14 K4 O13 74.02(14) 3_775 4_575
O14 K4 O13 129.27(13) 2_755 4_575
O14 K4 O13 156.14(14) . 4_575
O14 K4 O13 90.36(14) 4_575 4_575
O13 K4 O13 67.41(11) 3_775 4_575
O13 K4 O13 103.4(2) 2_755 4_575
O13 K4 O13 67.41(11) . 4_575
O14 K4 K3 121.04(13) 3_775 .
O14 K4 K3 121.04(13) 2_755 .
O14 K4 K3 121.04(13) . .
O14 K4 K3 121.04(13) 4_575 .
O13 K4 K3 51.70(11) 3_775 .
O13 K4 K3 51.70(11) 2_755 .
O13 K4 K3 51.70(11) . .
O13 K4 K3 51.70(11) 4_575 .
O15 K5 O15 75.41(14) 3_665 4_565
O15 K5 O15 119.7(3) 3_665 .
O15 K5 O15 75.41(14) 4_565 .
O15 K5 O15 75.40(14) 3_665 2_655
O15 K5 O15 119.7(3) 4_565 2_655
O15 K5 O15 75.41(14) . 2_655
O15 K5 O16 87.51(16) 3_665 3_665
O15 K5 O16 75.61(17) 4_565 3_665
O15 K5 O16 132.64(15) . 3_665
O15 K5 O16 151.94(15) 2_655 3_665
O15 K5 O16 151.95(15) 3_665 4_565
O15 K5 O16 87.51(16) 4_565 4_565
O15 K5 O16 75.61(17) . 4_565
O15 K5 O16 132.64(15) 2_655 4_565
O16 K5 O16 66.49(15) 3_665 4_565
O15 K5 O16 132.64(15) 3_665 .
O15 K5 O16 151.95(15) 4_565 .
O15 K5 O16 87.51(16) . .
O15 K5 O16 75.61(17) 2_655 .
O16 K5 O16 101.7(3) 3_665 .
O16 K5 O16 66.49(15) 4_565 .
O15 K5 O16 75.61(17) 3_665 2_655
O15 K5 O16 132.64(15) 4_565 2_655
O15 K5 O16 151.95(15) . 2_655
O15 K5 O16 87.51(16) 2_655 2_655
O16 K5 O16 66.49(15) 3_665 2_655
O16 K5 O16 101.7(3) 4_565 2_655
O16 K5 O16 66.49(15) . 2_655
O15 K5 K6 120.13(16) 3_665 .
O15 K5 K6 120.13(16) 4_565 .
O15 K5 K6 120.13(16) . .
O15 K5 K6 120.13(16) 2_655 .
O16 K5 K6 50.84(14) 3_665 .
O16 K5 K6 50.83(14) 4_565 .
O16 K5 K6 50.83(14) . .
O16 K5 K6 50.84(14) 2_655 .
O16 K6 O16 69.99(15) . 4_565
O16 K6 O16 108.4(3) . 3_665
O16 K6 O16 69.99(15) 4_565 3_665
O16 K6 O16 69.99(15) . 2_655
O16 K6 O16 108.4(3) 4_565 2_655
O16 K6 O16 69.99(15) 3_665 2_655
O16 K6 O17 76.38(18) . 2_655
O16 K6 O17 125.74(16) 4_565 2_655
O16 K6 O17 163.55(15) 3_665 2_655
O16 K6 O17 98.01(16) 2_655 2_655
O16 K6 O17 125.74(16) . 3_665
O16 K6 O17 163.55(15) 4_565 3_665
O16 K6 O17 98.01(16) 3_665 3_665
O16 K6 O17 76.38(18) 2_655 3_665
O17 K6 O17 67.51(15) 2_655 3_665
O16 K6 O17 98.02(16) . .
O16 K6 O17 76.38(18) 4_565 .
O16 K6 O17 125.74(16) 3_665 .
O16 K6 O17 163.55(15) 2_655 .
O17 K6 O17 67.51(15) 2_655 .
O17 K6 O17 103.6(3) 3_665 .
O16 K6 O17 163.55(15) . 4_565
O16 K6 O17 98.02(16) 4_565 4_565
O16 K6 O17 76.38(18) 3_665 4_565
O16 K6 O17 125.74(16) 2_655 4_565
O17 K6 O17 103.6(3) 2_655 4_565
O17 K6 O17 67.51(15) 3_665 4_565
O17 K6 O17 67.51(15) . 4_565
O16 K6 K7 125.80(15) . .
O16 K6 K7 125.80(15) 4_565 .
O16 K6 K7 125.80(15) 3_665 .
O16 K6 K7 125.80(15) 2_655 .
O17 K6 K7 51.79(14) 2_655 .
O17 K6 K7 51.79(14) 3_665 .
O17 K6 K7 51.79(14) . .
O17 K6 K7 51.79(14) 4_565 .
O16 K6 K5 54.20(15) . .
O16 K6 K5 54.20(15) 4_565 .
O16 K6 K5 54.20(15) 3_665 .
O16 K6 K5 54.20(15) 2_655 .
O17 K6 K5 128.21(14) 2_655 .
O17 K6 K5 128.21(14) 3_665 .
O17 K6 K5 128.21(14) . .
O17 K6 K5 128.21(14) 4_565 .
K7 K6 K5 180.000(1) . .
O17 K7 O17 70.44(15) 4_565 .
O17 K7 O17 109.3(3) 4_565 2_655
O17 K7 O17 70.44(15) . 2_655
O17 K7 O17 70.44(15) 4_565 3_665
O17 K7 O17 109.3(3) . 3_665
O17 K7 O17 70.43(15) 2_655 3_665
O17 K7 O18 75.08(19) 4_565 4_565
O17 K7 O18 116.59(18) . 4_565
O17 K7 O18 172.9(2) 2_655 4_565
O17 K7 O18 106.70(18) 3_665 4_565
O17 K7 O18 106.70(18) 4_565 .
O17 K7 O18 75.08(19) . .
O17 K7 O18 116.59(18) 2_655 .
O17 K7 O18 172.9(2) 3_665 .
O18 K7 O18 66.22(17) 4_565 .
O17 K7 O18 172.9(2) 4_565 2_655
O17 K7 O18 106.70(18) . 2_655
O17 K7 O18 75.08(19) 2_655 2_655
O17 K7 O18 116.59(18) 3_665 2_655
O18 K7 O18 101.2(3) 4_565 2_655
O18 K7 O18 66.22(17) . 2_655
O17 K7 O18 116.59(18) 4_565 3_665
O17 K7 O18 172.9(2) . 3_665
O17 K7 O18 106.70(18) 2_655 3_665
O17 K7 O18 75.08(19) 3_665 3_665
O18 K7 O18 66.22(17) 4_565 3_665
O18 K7 O18 101.2(3) . 3_665
O18 K7 O18 66.22(17) 2_655 3_665
O17 K7 K6 54.64(15) 4_565 .
O17 K7 K6 54.64(15) . .
O17 K7 K6 54.64(15) 2_655 .
O17 K7 K6 54.64(15) 3_665 .
O18 K7 K6 129.42(16) 4_565 .
O18 K7 K6 129.42(16) . .
O18 K7 K6 129.42(16) 2_655 .
O18 K7 K6 129.42(16) 3_665 .
O17 K7 K8 125.36(15) 4_565 .
O17 K7 K8 125.36(15) . .
O17 K7 K8 125.36(15) 2_655 .
O17 K7 K8 125.36(15) 3_665 .
O18 K7 K8 50.58(16) 4_565 .
O18 K7 K8 50.58(16) . .
O18 K7 K8 50.58(16) 2_655 .
O18 K7 K8 50.58(16) 3_665 .
K6 K7 K8 180.000(1) . .
O18 K8 O18 67.89(17) . 2_655
O18 K8 O18 67.89(17) . 4_565
O18 K8 O18 104.3(3) 2_655 4_565
O18 K8 O18 104.3(3) . 3_665
O18 K8 O18 67.89(17) 2_655 3_665
O18 K8 O18 67.89(17) 4_565 3_665
O18 K8 O1W 88.7(5) . 2_655
O18 K8 O1W 69.1(5) 2_655 2_655
O18 K8 O1W 156.1(5) 4_565 2_655
O18 K8 O1W 125.4(5) 3_665 2_655
O18 K8 O1W 125.4(5) . 4_565
O18 K8 O1W 156.1(5) 2_655 4_565
O18 K8 O1W 69.1(5) 4_565 4_565
O18 K8 O1W 88.7(5) 3_665 4_565
O1W K8 O1W 126.0(9) 2_655 4_565
O18 K8 O1W 156.1(5) . 3_665
O18 K8 O1W 88.7(5) 2_655 3_665
O18 K8 O1W 125.4(5) 4_565 3_665
O18 K8 O1W 69.1(5) 3_665 3_665
O1W K8 O1W 78.1(4) 2_655 3_665
O1W K8 O1W 78.1(4) 4_565 3_665
O18 K8 O1W 69.1(5) . .
O18 K8 O1W 125.4(5) 2_655 .
O18 K8 O1W 88.7(5) 4_565 .
O18 K8 O1W 156.1(5) 3_665 .
O1W K8 O1W 78.1(4) 2_655 .
O1W K8 O1W 78.1(4) 4_565 .
O1W K8 O1W 126.0(9) 3_665 .
O18 K8 K7 52.15(16) . .
O18 K8 K7 52.15(16) 2_655 .
O18 K8 K7 52.15(16) 4_565 .
O18 K8 K7 52.15(16) 3_665 .
O1W K8 K7 117.0(4) 2_655 .
O1W K8 K7 117.0(4) 4_565 .
O1W K8 K7 117.0(4) 3_665 .
O1W K8 K7 117.0(4) . .
C11 O11 K2 124.2(4) . .
C11 O11 K1 125.4(4) . .
K2 O11 K1 75.82(15) . .
O51 Si1 C161 107.6(4) . .
O51 Si1 C151 111.8(5) . .
C161 Si1 C151 108.5(6) . .
O51 Si1 C141 107.0(5) . .
C161 Si1 C141 116.2(5) . .
C151 Si1 C141 105.9(6) . .
C61 O21 C91 108.5(5) . .
C71 O31 C101 105.9(5) . .
C101 O41 C81 108.8(5) . .
C131 O51 Si1 126.8(6) . .
C21 N11 C11 125.0(5) . .
C21 N11 H11 117.5 . .
C11 N11 H11 117.5 . .
C21 N21 C31 112.1(5) . .
C41 N31 C31 105.0(4) . .
C41 N31 C61 121.6(5) . .
C31 N31 C61 133.4(5) . .
C41 N41 C51 102.6(5) . .
C21 N51 H51A 120.0 . .
C21 N51 H51B 120.0 . .
H51A N51 H51B 120.0 . .
O11 C11 N11 119.1(5) . .
O11 C11 C51 129.6(5) . .
N11 C11 C51 111.3(5) . .
N21 C21 N51 118.4(5) . .
N21 C21 N11 124.0(5) . .
N51 C21 N11 117.6(5) . .
N21 C31 C51 128.2(5) . .
N21 C31 N31 126.4(5) . .
C51 C31 N31 105.3(4) . .
N41 C41 N31 115.0(5) . .
N41 C41 H41 122.5 . .
N31 C41 H41 122.5 . .
C31 C51 N41 112.0(4) . .
C31 C51 C11 119.3(5) . .
N41 C51 C11 128.4(5) . .
O21 C61 N31 108.9(5) . .
O21 C61 C71 104.8(5) . .
N31 C61 C71 113.2(5) . .
O21 C61 H61 109.9 . .
N31 C61 H61 109.9 . .
C71 C61 H61 109.9 . .
O31 C71 C81 103.5(5) . .
O31 C71 C61 107.3(5) . .
C81 C71 C61 104.9(5) . .
O31 C71 H71 113.4 . .
C81 C71 H71 113.4 . .
C61 C71 H71 113.4 . .
O41 C81 C71 105.6(5) . .
O41 C81 C91 112.9(6) . .
C71 C81 C91 104.4(5) . .
O41 C81 H81 111.2 . .
C71 C81 H81 111.2 . .
C91 C81 H81 111.2 . .
O21 C91 C131 110.9(6) . .
O21 C91 C81 106.7(5) . .
C131 C91 C81 115.4(6) . .
O21 C91 H91 107.9 . .
C131 C91 H91 107.9 . .
C81 C91 H91 107.9 . .
O41 C101 O31 106.4(5) . .
O41 C101 C121 111.4(6) . .
O31 C101 C121 108.5(6) . .
O41 C101 C111 111.2(6) . .
O31 C101 C111 108.3(6) . .
C121 C101 C111 110.9(7) . .
C101 C111 H11A 109.5 . .
C101 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
C101 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C101 C121 H12A 109.5 . .
C101 C121 H12B 109.5 . .
H12A C121 H12B 109.5 . .
C101 C121 H12C 109.5 . .
H12A C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
O51 C131 C91 109.9(6) . .
O51 C131 H13A 109.7 . .
C91 C131 H13A 109.7 . .
O51 C131 H13B 109.7 . .
C91 C131 H13B 109.7 . .
H13A C131 H13B 108.2 . .
Si1 C141 H14A 109.5 . .
Si1 C141 H14B 109.5 . .
H14A C141 H14B 109.5 . .
Si1 C141 H14C 109.5 . .
H14A C141 H14C 109.5 . .
H14B C141 H14C 109.5 . .
Si1 C151 H15A 109.5 . .
Si1 C151 H15B 109.5 . .
H15A C151 H15B 109.5 . .
Si1 C151 H15C 109.5 . .
H15A C151 H15C 109.5 . .
H15B C151 H15C 109.5 . .
C181 C161 C191 112.2(9) . .
C181 C161 C171 110.9(9) . .
C191 C161 C171 105.1(9) . .
C181 C161 Si1 109.6(8) . .
C191 C161 Si1 111.0(8) . .
C171 C161 Si1 107.8(8) . .
C161 C171 H17A 109.5 . .
C161 C171 H17B 109.5 . .
H17A C171 H17B 109.5 . .
C161 C171 H17C 109.5 . .
H17A C171 H17C 109.5 . .
H17B C171 H17C 109.5 . .
C161 C181 H18A 109.5 . .
C161 C181 H18B 109.5 . .
H18A C181 H18B 109.5 . .
C161 C181 H18C 109.5 . .
H18A C181 H18C 109.5 . .
H18B C181 H18C 109.5 . .
C161 C191 H19A 109.5 . .
C161 C191 H19B 109.5 . .
H19A C191 H19B 109.5 . .
C161 C191 H19C 109.5 . .
H19A C191 H19C 109.5 . .
H19B C191 H19C 109.5 . .
C12 O12 K2 126.8(4) . .
C12 O12 K3 125.6(4) . .
K2 O12 K3 75.63(13) . .
O52 Si2 C162 110.3(5) . .
O52 Si2 C152 108.9(6) . .
C162 Si2 C152 110.9(6) . .
O52 Si2 C142 107.4(6) . .
C162 Si2 C142 111.7(6) . .
C152 Si2 C142 107.5(7) . .
C62 O22 C92 112.0(5) . .
C72 O32 C102 108.3(5) . .
C102 O42 C82 106.9(5) . .
C132 O52 Si2 123.6(5) . .
C22 N12 C12 125.3(5) . .
C22 N12 H12 117.4 . .
C12 N12 H12 117.4 . .
C22 N22 C32 111.8(4) . .
C42 N32 C32 106.3(4) . .
C42 N32 C62 126.5(5) . .
C32 N32 C62 127.1(5) . .
C42 N42 C52 104.1(4) . .
C22 N52 H52A 120.0 . .
C22 N52 H52B 120.0 . .
H52A N52 H52B 120.0 . .
O12 C12 N12 119.7(5) . .
O12 C12 C52 128.6(5) . .
N12 C12 C52 111.7(5) . .
N52 C22 N22 118.7(5) . .
N52 C22 N12 117.8(5) . .
N22 C22 N12 123.5(5) . .
N22 C32 C52 129.1(5) . .
N22 C32 N32 125.8(4) . .
C52 C32 N32 105.1(4) . .
N42 C42 N32 113.0(5) . .
N42 C42 H42 123.5 . .
N32 C42 H42 123.5 . .
C32 C52 N42 111.5(4) . .
C32 C52 C12 118.7(5) . .
N42 C52 C12 129.9(5) . .
O22 C62 N32 108.5(5) . .
O22 C62 C72 108.4(5) . .
N32 C62 C72 112.6(5) . .
O22 C62 H62 109.1 . .
N32 C62 H62 109.1 . .
C72 C62 H62 109.1 . .
O32 C72 C82 105.3(4) . .
O32 C72 C62 109.6(5) . .
C82 C72 C62 102.9(5) . .
O32 C72 H72 112.8 . .
C82 C72 H72 112.8 . .
C62 C72 H72 112.8 . .
O42 C82 C92 112.1(6) . .
O42 C82 C72 104.0(5) . .
C92 C82 C72 107.0(5) . .
O42 C82 H82 111.1 . .
C92 C82 H82 111.1 . .
C72 C82 H82 111.1 . .
O22 C92 C132 110.0(5) . .
O22 C92 C82 106.5(5) . .
C132 C92 C82 114.9(6) . .
O22 C92 H92 108.4 . .
C132 C92 H92 108.4 . .
C82 C92 H92 108.4 . .
O42 C102 O32 105.8(5) . .
O42 C102 C122 110.1(6) . .
O32 C102 C122 109.3(6) . .
O42 C102 C112 112.6(6) . .
O32 C102 C112 107.9(6) . .
C122 C102 C112 111.0(6) . .
C102 C112 H11D 109.5 . .
C102 C112 H11E 109.5 . .
H11D C112 H11E 109.5 . .
C102 C112 H11F 109.5 . .
H11D C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C102 C122 H12D 109.5 . .
C102 C122 H12E 109.5 . .
H12D C122 H12E 109.5 . .
C102 C122 H12F 109.5 . .
H12D C122 H12F 109.5 . .
H12E C122 H12F 109.5 . .
O52 C132 C92 110.8(6) . .
O52 C132 H13C 109.5 . .
C92 C132 H13C 109.5 . .
O52 C132 H13D 109.5 . .
C92 C132 H13D 109.5 . .
H13C C132 H13D 108.1 . .
Si2 C142 H14D 109.5 . .
Si2 C142 H14E 109.5 . .
H14D C142 H14E 109.5 . .
Si2 C142 H14F 109.5 . .
H14D C142 H14F 109.5 . .
H14E C142 H14F 109.5 . .
Si2 C152 H15D 109.5 . .
Si2 C152 H15E 109.5 . .
H15D C152 H15E 109.5 . .
Si2 C152 H15F 109.5 . .
H15D C152 H15F 109.5 . .
H15E C152 H15F 109.5 . .
C172 C162 C182 114.4(9) . .
C172 C162 C192 107.5(9) . .
C182 C162 C192 111.3(9) . .
C172 C162 Si2 106.7(7) . .
C182 C162 Si2 106.5(7) . .
C192 C162 Si2 110.4(9) . .
C162 C172 H17D 109.5 . .
C162 C172 H17E 109.5 . .
H17D C172 H17E 109.5 . .
C162 C172 H17F 109.5 . .
H17D C172 H17F 109.5 . .
H17E C172 H17F 109.5 . .
C162 C182 H18D 109.5 . .
C162 C182 H18E 109.5 . .
H18D C182 H18E 109.5 . .
C162 C182 H18F 109.5 . .
H18D C182 H18F 109.5 . .
H18E C182 H18F 109.5 . .
C162 C192 H19D 109.5 . .
C162 C192 H19E 109.5 . .
H19D C192 H19E 109.5 . .
C162 C192 H19F 109.5 . .
H19D C192 H19F 109.5 . .
H19E C192 H19F 109.5 . .
C13 O13 K3 126.0(4) . .
C13 O13 K4 125.2(4) . .
K3 O13 K4 74.37(13) . .
O53 Si3 C163 107.9(3) . .
O53 Si3 C153 110.3(4) . .
C163 Si3 C153 109.3(4) . .
O53 Si3 C143 109.3(4) . .
C163 Si3 C143 111.7(4) . .
C153 Si3 C143 108.5(4) . .
C93 O23 C63 110.8(4) . .
C73 O33 C103 108.1(5) . .
C103 O43 C83 107.4(5) . .
C133 O53 Si3 127.4(5) . .
C23 N13 C13 126.4(5) . .
C23 N13 H13 116.8 . .
C13 N13 H13 116.8 . .
C23 N23 C33 111.9(4) . .
C43 N33 C33 106.4(4) . .
C43 N33 C63 125.5(5) . .
C33 N33 C63 128.0(5) . .
C43 N43 C53 103.7(4) . .
C23 N53 H53A 120.0 . .
C23 N53 H53B 120.0 . .
H53A N53 H53B 120.0 . .
O13 C13 N13 120.4(5) . .
O13 C13 C53 128.4(5) . .
N13 C13 C53 111.3(5) . .
N53 C23 N23 120.1(5) . .
N53 C23 N13 117.4(5) . .
N23 C23 N13 122.5(5) . .
N23 C33 C53 129.3(5) . .
N23 C33 N33 125.6(5) . .
C53 C33 N33 105.1(4) . .
N43 C43 N33 113.1(5) . .
N43 C43 H43 123.4 . .
N33 C43 H43 123.4 . .
C33 C53 N43 111.5(4) . .
C33 C53 C13 118.6(5) . .
N43 C53 C13 129.9(5) . .
O23 C63 N33 109.2(5) . .
O23 C63 C73 107.9(4) . .
N33 C63 C73 113.2(5) . .
O23 C63 H63 108.8 . .
N33 C63 H63 108.8 . .
C73 C63 H63 108.8 . .
O33 C73 C63 111.5(5) . .
O33 C73 C83 104.7(4) . .
C63 C73 C83 101.9(5) . .
O33 C73 H73 112.7 . .
C63 C73 H73 112.7 . .
C83 C73 H73 112.7 . .
O43 C83 C93 113.3(6) . .
O43 C83 C73 101.7(4) . .
C93 C83 C73 103.6(5) . .
O43 C83 H83 112.5 . .
C93 C83 H83 112.5 . .
C73 C83 H83 112.5 . .
O23 C93 C133 111.7(5) . .
O23 C93 C83 106.6(5) . .
C133 C93 C83 114.2(5) . .
O23 C93 H93 108.1 . .
C133 C93 H93 108.1 . .
C83 C93 H93 108.1 . .
O43 C103 O33 106.9(5) . .
O43 C103 C113 111.9(6) . .
O33 C103 C113 108.5(5) . .
O43 C103 C123 107.6(6) . .
O33 C103 C123 108.5(6) . .
C113 C103 C123 113.1(6) . .
C103 C113 H11G 109.5 . .
C103 C113 H11H 109.5 . .
H11G C113 H11H 109.5 . .
C103 C113 H11I 109.5 . .
H11G C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
C103 C123 H12G 109.5 . .
C103 C123 H12H 109.5 . .
H12G C123 H12H 109.5 . .
C103 C123 H12I 109.5 . .
H12G C123 H12I 109.5 . .
H12H C123 H12I 109.5 . .
O53 C133 C93 110.0(5) . .
O53 C133 H13E 109.7 . .
C93 C133 H13E 109.7 . .
O53 C133 H13F 109.7 . .
C93 C133 H13F 109.7 . .
H13E C133 H13F 108.2 . .
Si3 C143 H14G 109.5 . .
Si3 C143 H14H 109.5 . .
H14G C143 H14H 109.5 . .
Si3 C143 H14I 109.5 . .
H14G C143 H14I 109.5 . .
H14H C143 H14I 109.5 . .
Si3 C153 H15G 109.5 . .
Si3 C153 H15H 109.5 . .
H15G C153 H15H 109.5 . .
Si3 C153 H15I 109.5 . .
H15G C153 H15I 109.5 . .
H15H C153 H15I 109.5 . .
C183 C163 C193 111.9(6) . .
C183 C163 C173 108.8(6) . .
C193 C163 C173 106.6(6) . .
C183 C163 Si3 108.8(5) . .
C193 C163 Si3 111.1(5) . .
C173 C163 Si3 109.7(5) . .
C163 C173 H17G 109.5 . .
C163 C173 H17H 109.5 . .
H17G C173 H17H 109.5 . .
C163 C173 H17I 109.5 . .
H17G C173 H17I 109.5 . .
H17H C173 H17I 109.5 . .
C163 C183 H18G 109.5 . .
C163 C183 H18H 109.5 . .
H18G C183 H18H 109.5 . .
C163 C183 H18I 109.5 . .
H18G C183 H18I 109.5 . .
H18H C183 H18I 109.5 . .
C163 C193 H19G 109.5 . .
C163 C193 H19H 109.5 . .
H19G C193 H19H 109.5 . .
C163 C193 H19I 109.5 . .
H19G C193 H19I 109.5 . .
H19H C193 H19I 109.5 . .
C14 O14 K4 127.9(4) . .
O54 Si4 C164 111.2(5) . .
O54 Si4 C144 110.5(6) . .
C164 Si4 C144 120.2(6) . .
O54 Si4 C154 103.2(7) . .
C164 Si4 C154 104.2(6) . .
C144 Si4 C154 105.7(7) . .
C64 O24 C94 110.3(5) . .
C74 O34 C104 107.0(5) . .
C104 O44 C84 108.3(5) . .
C134 O54 Si4 125.6(6) . .
C24 N14 C14 126.2(5) . .
C24 N14 H14 116.9 . .
C14 N14 H14 116.9 . .
C24 N24 C34 111.2(5) . .
C44 N34 C34 105.2(4) . .
C44 N34 C64 122.7(5) . .
C34 N34 C64 131.3(5) . .
C44 N44 C54 103.3(5) . .
C24 N54 H54A 120.0 . .
C24 N54 H54B 120.0 . .
H54A N54 H54B 120.0 . .
O14 C14 N14 122.5(5) . .
O14 C14 C54 126.1(5) . .
N14 C14 C54 111.3(5) . .
N54 C24 N24 120.1(5) . .
N54 C24 N14 116.8(5) . .
N24 C24 N14 123.1(5) . .
N24 C34 C54 129.4(5) . .
N24 C34 N34 125.7(5) . .
C54 C34 N34 104.9(4) . .
N44 C44 N34 114.5(5) . .
N44 C44 H44 122.7 . .
N34 C44 H44 122.7 . .
C34 C54 N44 112.0(4) . .
C34 C54 C14 118.6(5) . .
N44 C54 C14 129.3(5) . .
O24 C64 N34 111.4(5) . .
O24 C64 C74 106.7(5) . .
N34 C64 C74 115.1(5) . .
O24 C64 H64 107.8 . .
N34 C64 H64 107.8 . .
C74 C64 H64 107.8 . .
O34 C74 C64 107.5(5) . .
O34 C74 C84 104.4(5) . .
C64 C74 C84 104.3(5) . .
O34 C74 H74 113.3 . .
C64 C74 H74 113.3 . .
C84 C74 H74 113.3 . .
O44 C84 C94 110.6(6) . .
O44 C84 C74 105.2(5) . .
C94 C84 C74 105.0(5) . .
O44 C84 H84 111.9 . .
C94 C84 H84 111.9 . .
C74 C84 H84 111.9 . .
O24 C94 C134 113.3(6) . .
O24 C94 C84 105.8(5) . .
C134 C94 C84 112.1(5) . .
O24 C94 H94 108.5 . .
C134 C94 H94 108.5 . .
C84 C94 H94 108.5 . .
O44 C104 O34 105.9(5) . .
O44 C104 C124 110.2(7) . .
O34 C104 C124 109.2(6) . .
O44 C104 C114 110.0(7) . .
O34 C104 C114 109.3(6) . .
C124 C104 C114 112.0(6) . .
C104 C114 H11J 109.5 . .
C104 C114 H11K 109.5 . .
H11J C114 H11K 109.5 . .
C104 C114 H11L 109.5 . .
H11J C114 H11L 109.5 . .
H11K C114 H11L 109.5 . .
C104 C124 H12J 109.5 . .
C104 C124 H12K 109.5 . .
H12J C124 H12K 109.5 . .
C104 C124 H12L 109.5 . .
H12J C124 H12L 109.5 . .
H12K C124 H12L 109.5 . .
O54 C134 C94 109.6(6) . .
O54 C134 H13G 109.8 . .
C94 C134 H13G 109.8 . .
O54 C134 H13H 109.8 . .
C94 C134 H13H 109.8 . .
H13G C134 H13H 108.2 . .
Si4 C144 H14J 109.5 . .
Si4 C144 H14K 109.5 . .
H14J C144 H14K 109.5 . .
Si4 C144 H14L 109.5 . .
H14J C144 H14L 109.5 . .
H14K C144 H14L 109.5 . .
Si4 C154 H15J 109.5 . .
Si4 C154 H15K 109.5 . .
H15J C154 H15K 109.5 . .
Si4 C154 H15L 109.5 . .
H15J C154 H15L 109.5 . .
H15K C154 H15L 109.5 . .
C184 C164 C174 112.3(10) . .
C184 C164 C194 115.8(9) . .
C174 C164 C194 104.9(9) . .
C184 C164 Si4 105.0(8) . .
C174 C164 Si4 108.3(9) . .
C194 C164 Si4 110.5(7) . .
C164 C174 H17J 109.5 . .
C164 C174 H17K 109.5 . .
H17J C174 H17K 109.5 . .
C164 C174 H17L 109.5 . .
H17J C174 H17L 109.5 . .
H17K C174 H17L 109.5 . .
C164 C184 H18J 109.5 . .
C164 C184 H18K 109.5 . .
H18J C184 H18K 109.5 . .
C164 C184 H18L 109.5 . .
H18J C184 H18L 109.5 . .
H18K C184 H18L 109.5 . .
C164 C194 H19J 109.5 . .
C164 C194 H19K 109.5 . .
H19J C194 H19K 109.5 . .
C164 C194 H19L 109.5 . .
H19J C194 H19L 109.5 . .
H19K C194 H19L 109.5 . .
C15 O15 K5 127.3(5) . .
O55 Si5 C165 112.6(5) . .
O55 Si5 C155 106.5(6) . .
C165 Si5 C155 109.7(6) . .
O55 Si5 C145 107.0(7) . .
C165 Si5 C145 113.2(7) . .
C155 Si5 C145 107.5(7) . .
C95 O25 C65 108.8(5) . .
C75 O35 C105 105.6(5) . .
C105 O45 C85 108.1(5) . .
C135 O55 Si5 127.8(6) . .
C25 N15 C15 126.2(5) . .
C25 N15 H15 116.9 . .
C15 N15 H15 116.9 . .
C25 N25 C35 112.9(5) . .
C35 N35 C45 105.1(4) . .
C35 N35 C65 131.7(5) . .
C45 N35 C65 122.4(5) . .
C45 N45 C55 103.1(5) . .
C25 N55 H55A 120.0 . .
C25 N55 H55B 120.0 . .
H55A N55 H55B 120.0 . .
O15 C15 N15 121.9(5) . .
O15 C15 C55 127.0(6) . .
N15 C15 C55 111.1(5) . .
N25 C25 N55 119.2(5) . .
N25 C25 N15 123.1(5) . .
N55 C25 N15 117.6(5) . .
N25 C35 C55 127.9(5) . .
N25 C35 N35 126.3(5) . .
C55 C35 N35 105.8(4) . .
N45 C45 N35 114.1(5) . .
N45 C45 H45 122.9 . .
N35 C45 H45 122.9 . .
C35 C55 N45 111.8(5) . .
C35 C55 C15 118.6(5) . .
N45 C55 C15 129.3(5) . .
O25 C65 N35 111.7(6) . .
O25 C65 C75 104.7(5) . .
N35 C65 C75 114.4(5) . .
O25 C65 H65 108.6 . .
N35 C65 H65 108.6 . .
C75 C65 H65 108.6 . .
O35 C75 C65 108.2(5) . .
O35 C75 C85 103.4(5) . .
C65 C75 C85 103.8(5) . .
O35 C75 H75 113.5 . .
C65 C75 H75 113.5 . .
C85 C75 H75 113.5 . .
O45 C85 C95 112.1(6) . .
O45 C85 C75 105.3(5) . .
C95 C85 C75 104.8(5) . .
O45 C85 H85 111.4 . .
C95 C85 H85 111.4 . .
C75 C85 H85 111.4 . .
O25 C95 C135 110.9(6) . .
O25 C95 C85 105.6(5) . .
C135 C95 C85 114.5(7) . .
O25 C95 H95 108.5 . .
C135 C95 H95 108.5 . .
C85 C95 H95 108.5 . .
O45 C105 O35 105.6(5) . .
O45 C105 C125 111.7(7) . .
O35 C105 C125 106.9(6) . .
O45 C105 C115 109.7(6) . .
O35 C105 C115 109.9(6) . .
C125 C105 C115 112.8(6) . .
C105 C115 H11M 109.5 . .
C105 C115 H11N 109.5 . .
H11M C115 H11N 109.5 . .
C105 C115 H11O 109.5 . .
H11M C115 H11O 109.5 . .
H11N C115 H11O 109.5 . .
C105 C125 H12M 109.5 . .
C105 C125 H12N 109.5 . .
H12M C125 H12N 109.5 . .
C105 C125 H12O 109.5 . .
H12M C125 H12O 109.5 . .
H12N C125 H12O 109.5 . .
O55 C135 C95 108.9(7) . .
O55 C135 H13I 109.9 . .
C95 C135 H13I 109.9 . .
O55 C135 H13J 109.9 . .
C95 C135 H13J 109.9 . .
H13I C135 H13J 108.3 . .
Si5 C145 H14M 109.5 . .
Si5 C145 H14N 109.5 . .
H14M C145 H14N 109.5 . .
Si5 C145 H14O 109.5 . .
H14M C145 H14O 109.5 . .
H14N C145 H14O 109.5 . .
Si5 C155 H15M 109.5 . .
Si5 C155 H15N 109.5 . .
H15M C155 H15N 109.5 . .
Si5 C155 H15O 109.5 . .
H15M C155 H15O 109.5 . .
H15N C155 H15O 109.5 . .
C185 C165 C195 111.2(10) . .
C185 C165 C175 110.8(10) . .
C195 C165 C175 104.8(9) . .
C185 C165 Si5 110.2(8) . .
C195 C165 Si5 112.6(9) . .
C175 C165 Si5 107.1(8) . .
C165 C175 H17M 109.5 . .
C165 C175 H17N 109.5 . .
H17M C175 H17N 109.5 . .
C165 C175 H17O 109.5 . .
H17M C175 H17O 109.5 . .
H17N C175 H17O 109.5 . .
C165 C185 H18M 109.5 . .
C165 C185 H18N 109.5 . .
H18M C185 H18N 109.5 . .
C165 C185 H18O 109.5 . .
H18M C185 H18O 109.5 . .
H18N C185 H18O 109.5 . .
C165 C195 H19M 109.5 . .
C165 C195 H19N 109.5 . .
H19M C195 H19N 109.5 . .
C165 C195 H19O 109.5 . .
H19M C195 H19O 109.5 . .
H19N C195 H19O 109.5 . .
C16 O16 K6 128.7(5) . .
C16 O16 K5 122.7(5) . .
K6 O16 K5 74.96(15) . .
O56 Si6 C166 108.1(4) . .
O56 Si6 C146 109.7(5) . .
C166 Si6 C146 114.8(5) . .
O56 Si6 C156 109.7(5) . .
C166 Si6 C156 107.6(5) . .
C146 Si6 C156 106.9(6) . .
C66 O26 C96 112.3(5) . .
C76 O36 C106 108.4(5) . .
C106 O46 C86 109.0(5) . .
C136 O56 Si6 126.8(5) . .
C16 N16 C26 125.5(5) . .
C16 N16 H16 117.3 . .
C26 N16 H16 117.3 . .
C26 N26 C36 111.4(5) . .
C46 N36 C36 106.1(4) . .
C46 N36 C66 126.7(5) . .
C36 N36 C66 127.1(5) . .
C46 N46 C56 104.2(5) . .
C26 N56 H56A 120.0 . .
C26 N56 H56B 120.0 . .
H56A N56 H56B 120.0 . .
O16 C16 N16 119.6(5) . .
O16 C16 C56 128.3(5) . .
N16 C16 C56 112.0(5) . .
N56 C26 N26 119.3(5) . .
N56 C26 N16 117.4(5) . .
N26 C26 N16 123.0(5) . .
N26 C36 C56 129.0(4) . .
N26 C36 N36 125.0(5) . .
C56 C36 N36 105.3(4) . .
N46 C46 N36 113.2(5) . .
N46 C46 H46 123.4 . .
N36 C46 H46 123.4 . .
C36 C56 N46 110.8(4) . .
C36 C56 C16 118.4(4) . .
N46 C56 C16 130.6(5) . .
O26 C66 N36 108.0(6) . .
O26 C66 C76 108.6(5) . .
N36 C66 C76 113.9(6) . .
O26 C66 H66 108.7 . .
N36 C66 H66 108.7 . .
C76 C66 H66 108.7 . .
O36 C76 C86 105.6(5) . .
O36 C76 C66 108.8(7) . .
C86 C76 C66 104.8(5) . .
O36 C76 H76 112.4 . .
C86 C76 H76 112.4 . .
C66 C76 H76 112.4 . .
O46 C86 C76 106.1(5) . .
O46 C86 C96 115.0(7) . .
C76 C86 C96 106.5(5) . .
O46 C86 H86 109.7 . .
C76 C86 H86 109.7 . .
C96 C86 H86 109.7 . .
O26 C96 C136 111.2(6) . .
O26 C96 C86 107.6(5) . .
C136 C96 C86 115.4(6) . .
O26 C96 H96 107.4 . .
C136 C96 H96 107.4 . .
C86 C96 H96 107.4 . .
O46 C106 O36 109.2(5) . .
O46 C106 C126 110.3(8) . .
O36 C106 C126 107.3(7) . .
O46 C106 C116 110.8(8) . .
O36 C106 C116 108.4(7) . .
C126 C106 C116 110.8(9) . .
C106 C116 H11P 109.5 . .
C106 C116 H11Q 109.5 . .
H11P C116 H11Q 109.5 . .
C106 C116 H11R 109.5 . .
H11P C116 H11R 109.5 . .
H11Q C116 H11R 109.5 . .
C106 C126 H12P 109.5 . .
C106 C126 H12Q 109.5 . .
H12P C126 H12Q 109.5 . .
C106 C126 H12R 109.5 . .
H12P C126 H12R 109.5 . .
H12Q C126 H12R 109.5 . .
O56 C136 C96 112.6(7) . .
O56 C136 H13K 109.1 . .
C96 C136 H13K 109.1 . .
O56 C136 H13L 109.1 . .
C96 C136 H13L 109.1 . .
H13K C136 H13L 107.8 . .
Si6 C146 H14P 109.5 . .
Si6 C146 H14Q 109.5 . .
H14P C146 H14Q 109.5 . .
Si6 C146 H14R 109.5 . .
H14P C146 H14R 109.5 . .
H14Q C146 H14R 109.5 . .
Si6 C156 H15P 109.5 . .
Si6 C156 H15Q 109.5 . .
H15P C156 H15Q 109.5 . .
Si6 C156 H15R 109.5 . .
H15P C156 H15R 109.5 . .
H15Q C156 H15R 109.5 . .
C186 C166 C176 112.5(8) . .
C186 C166 C196 112.5(8) . .
C176 C166 C196 105.0(8) . .
C186 C166 Si6 108.7(7) . .
C176 C166 Si6 106.4(6) . .
C196 C166 Si6 111.6(7) . .
C166 C176 H17P 109.5 . .
C166 C176 H17Q 109.5 . .
H17P C176 H17Q 109.5 . .
C166 C176 H17R 109.5 . .
H17P C176 H17R 109.5 . .
H17Q C176 H17R 109.5 . .
C166 C186 H18P 109.5 . .
C166 C186 H18Q 109.5 . .
H18P C186 H18Q 109.5 . .
C166 C186 H18R 109.5 . .
H18P C186 H18R 109.5 . .
H18Q C186 H18R 109.5 . .
C166 C196 H19P 109.5 . .
C166 C196 H19Q 109.5 . .
H19P C196 H19Q 109.5 . .
C166 C196 H19R 109.5 . .
H19P C196 H19R 109.5 . .
H19Q C196 H19R 109.5 . .
C17 O17 K7 129.3(5) . .
C17 O17 K6 121.1(5) . .
K7 O17 K6 73.56(17) . .
O57 Si7 C167 109.4(6) . .
O57 Si7 C147 109.0(8) . .
C167 Si7 C147 115.5(8) . .
O57 Si7 C157 107.2(9) . .
C167 Si7 C157 107.7(8) . .
C147 Si7 C157 107.7(8) . .
C67 O27 C97 106.4(5) . .
C77 O37 C107 105.8(5) . .
C87 O47 C107 108.6(5) . .
C137 O57 Si7 125.0(7) . .
C27 N17 C17 124.1(5) . .
C27 N17 H17 117.9 . .
C17 N17 H17 117.9 . .
C27 N27 C37 109.7(5) . .
C47 N37 C37 105.3(5) . .
C47 N37 C67 128.7(5) . .
C37 N37 C67 124.2(5) . .
C47 N47 C57 102.7(5) . .
C27 N57 H57A 120.0 . .
C27 N57 H57B 120.0 . .
H57A N57 H57B 120.0 . .
O17 C17 N17 119.8(5) . .
O17 C17 C57 127.7(5) . .
N17 C17 C57 112.3(5) . .
N27 C27 N57 118.9(5) . .
N27 C27 N17 125.6(5) . .
N57 C27 N17 115.5(5) . .
N27 C37 C57 131.0(5) . .
N27 C37 N37 123.8(5) . .
C57 C37 N37 105.2(5) . .
N47 C47 N37 114.3(6) . .
N47 C47 H47 122.8 . .
N37 C47 H47 122.8 . .
C37 C57 N47 112.2(5) . .
C37 C57 C17 117.2(5) . .
N47 C57 C17 130.5(5) . .
O27 C67 N37 107.4(5) . .
O27 C67 C77 105.5(5) . .
N37 C67 C77 113.7(5) . .
O27 C67 H67 110.1 . .
N37 C67 H67 110.1 . .
C77 C67 H67 110.1 . .
O37 C77 C87 104.5(5) . .
O37 C77 C67 107.8(6) . .
C87 C77 C67 104.1(5) . .
O37 C77 H77 113.2 . .
C87 C77 H77 113.2 . .
C67 C77 H77 113.2 . .
O47 C87 C77 106.3(5) . .
O47 C87 C97 112.8(6) . .
C77 C87 C97 103.8(5) . .
O47 C87 H87 111.2 . .
C77 C87 H87 111.2 . .
C97 C87 H87 111.2 . .
O27 C97 C137 111.6(7) . .
O27 C97 C87 104.0(5) . .
C137 C97 C87 116.5(6) . .
O27 C97 H97 108.1 . .
C137 C97 H97 108.1 . .
C87 C97 H97 108.1 . .
O47 C107 O37 107.1(5) . .
O47 C107 C127 107.7(7) . .
O37 C107 C127 109.3(6) . .
O47 C107 C117 110.3(6) . .
O37 C107 C117 108.3(6) . .
C127 C107 C117 113.9(6) . .
C107 C117 H11S 109.5 . .
C107 C117 H11T 109.5 . .
H11S C117 H11T 109.5 . .
C107 C117 H11U 109.5 . .
H11S C117 H11U 109.5 . .
H11T C117 H11U 109.5 . .
C107 C127 H12S 109.5 . .
C107 C127 H12T 109.5 . .
H12S C127 H12T 109.5 . .
C107 C127 H12U 109.5 . .
H12S C127 H12U 109.5 . .
H12T C127 H12U 109.5 . .
O57 C137 C97 108.8(7) . .
O57 C137 H13M 109.9 . .
C97 C137 H13M 109.9 . .
O57 C137 H13N 109.9 . .
C97 C137 H13N 109.9 . .
H13M C137 H13N 108.3 . .
Si7 C147 H14S 109.5 . .
Si7 C147 H14T 109.5 . .
H14S C147 H14T 109.5 . .
Si7 C147 H14U 109.5 . .
H14S C147 H14U 109.5 . .
H14T C147 H14U 109.5 . .
Si7 C157 H15S 109.5 . .
Si7 C157 H15T 109.5 . .
H15S C157 H15T 109.5 . .
Si7 C157 H15U 109.5 . .
H15S C157 H15U 109.5 . .
H15T C157 H15U 109.5 . .
C177 C167 C197 106.4(10) . .
C177 C167 C187 111.0(11) . .
C197 C167 C187 112.8(11) . .
C177 C167 Si7 109.3(10) . .
C197 C167 Si7 110.6(10) . .
C187 C167 Si7 106.7(9) . .
C167 C177 H17S 109.5 . .
C167 C177 H17T 109.5 . .
H17S C177 H17T 109.5 . .
C167 C177 H17U 109.5 . .
H17S C177 H17U 109.5 . .
H17T C177 H17U 109.5 . .
C167 C187 H18S 109.5 . .
C167 C187 H18T 109.5 . .
H18S C187 H18T 109.5 . .
C167 C187 H18U 109.5 . .
H18S C187 H18U 109.5 . .
H18T C187 H18U 109.5 . .
C167 C197 H19S 109.5 . .
C167 C197 H19T 109.5 . .
H19S C197 H19T 109.5 . .
C167 C197 H19U 109.5 . .
H19S C197 H19U 109.5 . .
H19T C197 H19U 109.5 . .
C18 O18 K8 127.9(6) . .
C18 O18 K7 120.6(6) . .
K8 O18 K7 77.27(18) . .
O58 Si8 C168 106.9(4) . .
O58 Si8 C148 110.2(5) . .
C168 Si8 C148 113.3(5) . .
O58 Si8 C158 109.8(6) . .
C168 Si8 C158 108.8(5) . .
C148 Si8 C158 107.8(6) . .
C68 O28 C98 110.2(6) . .
C78 O38 C108 105.6(6) . .
C108 O48 C88 107.4(6) . .
C138 O58 Si8 128.1(6) . .
C28 N18 C18 125.1(6) . .
C28 N18 H18 117.5 . .
C18 N18 H18 117.5 . .
C28 N28 C38 111.5(6) . .
C48 N38 C38 105.3(5) . .
C48 N38 C68 122.1(6) . .
C38 N38 C68 131.6(6) . .
C48 N48 C58 103.4(6) . .
C28 N58 H58A 120.0 . .
C28 N58 H58B 120.0 . .
H58A N58 H58B 120.0 . .
O18 C18 N18 121.4(6) . .
O18 C18 C58 126.5(7) . .
N18 C18 C58 112.0(6) . .
N28 C28 N58 117.3(6) . .
N28 C28 N18 124.3(6) . .
N58 C28 N18 118.3(7) . .
N28 C38 C58 128.6(6) . .
N28 C38 N38 126.0(6) . .
C58 C38 N38 105.3(5) . .
N48 C48 N38 114.4(6) . .
N48 C48 H48 122.8 . .
N38 C48 H48 122.8 . .
C38 C58 N48 111.5(5) . .
C38 C58 C18 118.4(6) . .
N48 C58 C18 130.0(6) . .
O28 C68 N38 112.6(7) . .
O28 C68 C78 107.0(6) . .
N38 C68 C78 113.3(6) . .
O28 C68 H68 107.9 . .
N38 C68 H68 107.9 . .
C78 C68 H68 107.9 . .
O38 C78 C68 107.8(7) . .
O38 C78 C88 105.8(5) . .
C68 C78 C88 104.9(6) . .
O38 C78 H78 112.6 . .
C68 C78 H78 112.6 . .
C88 C78 H78 112.6 . .
O48 C88 C98 114.3(8) . .
O48 C88 C78 105.4(6) . .
C98 C88 C78 105.2(6) . .
O48 C88 H88 110.5 . .
C98 C88 H88 110.5 . .
C78 C88 H88 110.5 . .
O28 C98 C138 112.8(7) . .
O28 C98 C88 105.8(6) . .
C138 C98 C88 116.5(8) . .
O28 C98 H98 107.1 . .
C138 C98 H98 107.1 . .
C88 C98 H98 107.1 . .
O48 C108 O38 107.6(6) . .
O48 C108 C128 111.5(8) . .
O38 C108 C128 109.0(8) . .
O48 C108 C118 110.3(9) . .
O38 C108 C118 108.2(9) . .
C128 C108 C118 110.1(9) . .
C108 C118 H11V 109.5 . .
C108 C118 H11W 109.5 . .
H11V C118 H11W 109.5 . .
C108 C118 H11X 109.5 . .
H11V C118 H11X 109.5 . .
H11W C118 H11X 109.5 . .
C108 C128 H12V 109.5 . .
C108 C128 H12W 109.5 . .
H12V C128 H12W 109.5 . .
C108 C128 H12X 109.5 . .
H12V C128 H12X 109.5 . .
H12W C128 H12X 109.5 . .
O58 C138 C98 111.1(7) . .
O58 C138 H13O 109.4 . .
C98 C138 H13O 109.4 . .
O58 C138 H13P 109.4 . .
C98 C138 H13P 109.4 . .
H13O C138 H13P 108.0 . .
Si8 C148 H14V 109.5 . .
Si8 C148 H14W 109.5 . .
H14V C148 H14W 109.5 . .
Si8 C148 H14X 109.5 . .
H14V C148 H14X 109.5 . .
H14W C148 H14X 109.5 . .
Si8 C158 H15V 109.5 . .
Si8 C158 H15W 109.5 . .
H15V C158 H15W 109.5 . .
Si8 C158 H15X 109.5 . .
H15V C158 H15X 109.5 . .
H15W C158 H15X 109.5 . .
C198 C168 C188 110.9(8) . .
C198 C168 C178 106.1(8) . .
C188 C168 C178 109.2(8) . .
C198 C168 Si8 112.8(7) . .
C188 C168 Si8 109.2(7) . .
C178 C168 Si8 108.6(7) . .
C168 C178 H17V 109.5 . .
C168 C178 H17W 109.5 . .
H17V C178 H17W 109.5 . .
C168 C178 H17X 109.5 . .
H17V C178 H17X 109.5 . .
H17W C178 H17X 109.5 . .
C168 C188 H18V 109.5 . .
C168 C188 H18W 109.5 . .
H18V C188 H18W 109.5 . .
C168 C188 H18X 109.5 . .
H18V C188 H18X 109.5 . .
H18W C188 H18X 109.5 . .
C168 C198 H19V 109.5 . .
C168 C198 H19W 109.5 . .
H19V C198 H19W 109.5 . .
C168 C198 H19X 109.5 . .
H19V C198 H19X 109.5 . .
H19W C198 H19X 109.5 . .
C19 O19 K1 143.4(7) . .
O19 C19 C29 127.5(11) . .
O19 C19 C39 116.1(10) . .
C29 C19 C39 116.4(10) . .
C19 C29 H29A 109.5 . .
C19 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C19 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C19 C39 H39A 109.5 . .
C19 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C19 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O19 2.775(8) .
K1 O19 2.775(8) 3_775
K1 O19 2.775(8) 2_755
K1 O19 2.775(8) 4_575
K1 O11 2.986(6) 3_775
K1 O11 2.986(6) 2_755
K1 O11 2.986(6) 4_575
K1 O11 2.986(6) .
K1 K2 3.552(5) .
K2 O11 2.790(5) .
K2 O11 2.790(5) 4_575
K2 O11 2.790(5) 3_775
K2 O11 2.790(5) 2_755
K2 O12 2.812(5) 2_755
K2 O12 2.812(5) 3_775
K2 O12 2.812(5) .
K2 O12 2.812(5) 4_575
K2 K3 3.451(4) .
K3 O13 2.811(5) 3_775
K3 O13 2.811(5) 2_755
K3 O13 2.811(5) .
K3 O13 2.811(5) 4_575
K3 O12 2.815(5) 4_575
K3 O12 2.815(5) .
K3 O12 2.815(5) 2_755
K3 O12 2.815(5) 3_775
K3 K4 3.450(5) .
K4 O14 2.705(5) 3_775
K4 O14 2.705(5) 2_755
K4 O14 2.705(5) .
K4 O14 2.705(5) 4_575
K4 O13 2.896(5) 3_775
K4 O13 2.896(5) 2_755
K4 O13 2.896(5) .
K4 O13 2.896(5) 4_575
K5 O15 2.752(6) 3_665
K5 O15 2.752(6) 4_565
K5 O15 2.752(6) .
K5 O15 2.752(6) 2_655
K5 O16 2.920(6) 3_665
K5 O16 2.920(6) 4_565
K5 O16 2.920(6) .
K5 O16 2.920(6) 2_655
K5 K6 3.477(6) .
K6 O16 2.791(6) .
K6 O16 2.791(6) 4_565
K6 O16 2.791(6) 3_665
K6 O16 2.791(6) 2_655
K6 O17 2.902(7) 2_655
K6 O17 2.902(7) 3_665
K6 O17 2.902(7) .
K6 O17 2.902(7) 4_565
K6 K7 3.413(6) .
K7 O17 2.796(7) 4_565
K7 O17 2.796(7) .
K7 O17 2.796(7) 2_655
K7 O17 2.796(7) 3_665
K7 O18 2.886(7) 4_565
K7 O18 2.886(7) .
K7 O18 2.886(7) 2_655
K7 O18 2.886(7) 3_665
K7 K8 3.565(7) .
K8 O18 2.823(7) .
K8 O18 2.823(7) 2_655
K8 O18 2.823(7) 4_565
K8 O18 2.823(7) 3_665
K8 O1W 3.13(2) 2_655
K8 O1W 3.13(2) 4_565
K8 O1W 3.13(2) 3_665
K8 O1W 3.13(2) .
O11 C11 1.270(7) .
Si1 O51 1.647(5) .
Si1 C161 1.785(8) .
Si1 C151 1.880(7) .
Si1 C141 1.890(7) .
O21 C61 1.423(6) .
O21 C91 1.431(6) .
O31 C71 1.425(6) .
O31 C101 1.433(7) .
O41 C101 1.407(7) .
O41 C81 1.411(6) .
O51 C131 1.414(7) .
N11 C21 1.369(6) .
N11 C11 1.391(6) .
N11 H11 0.8800 .
N21 C21 1.322(6) .
N21 C31 1.349(6) .
N31 C41 1.381(6) .
N31 C31 1.383(6) .
N31 C61 1.469(6) .
N41 C41 1.301(6) .
N41 C51 1.394(6) .
N51 C21 1.334(6) .
N51 H51A 0.8800 .
N51 H51B 0.8800 .
C11 C51 1.417(6) .
C31 C51 1.375(6) .
C41 H41 0.9500 .
C61 C71 1.533(7) .
C61 H61 1.0000 .
C71 C81 1.528(7) .
C71 H71 1.0000 .
C81 C91 1.534(7) .
C81 H81 1.0000 .
C91 C131 1.492(7) .
C91 H91 1.0000 .
C101 C121 1.523(7) .
C101 C111 1.531(7) .
C111 H11A 0.9800 .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C121 H12A 0.9800 .
C121 H12B 0.9800 .
C121 H12C 0.9800 .
C131 H13A 0.9900 .
C131 H13B 0.9900 .
C141 H14A 0.9800 .
C141 H14B 0.9800 .
C141 H14C 0.9800 .
C151 H15A 0.9800 .
C151 H15B 0.9800 .
C151 H15C 0.9800 .
C161 C181 1.565(8) .
C161 C191 1.566(8) .
C161 C171 1.580(8) .
C171 H17A 0.9800 .
C171 H17B 0.9800 .
C171 H17C 0.9800 .
C181 H18A 0.9800 .
C181 H18B 0.9800 .
C181 H18C 0.9800 .
C191 H19A 0.9800 .
C191 H19B 0.9800 .
C191 H19C 0.9800 .
O12 C12 1.264(7) .
Si2 O52 1.664(5) .
Si2 C162 1.781(9) .
Si2 C152 1.884(8) .
Si2 C142 1.906(8) .
O22 C62 1.426(7) .
O22 C92 1.431(6) .
O32 C72 1.410(6) .
O32 C102 1.438(6) .
O42 C102 1.411(7) .
O42 C82 1.418(6) .
O52 C132 1.401(7) .
N12 C22 1.369(6) .
N12 C12 1.388(6) .
N12 H12 0.8800 .
N22 C22 1.334(6) .
N22 C32 1.341(6) .
N32 C42 1.377(6) .
N32 C32 1.379(6) .
N32 C62 1.470(6) .
N42 C42 1.310(6) .
N42 C52 1.383(6) .
N52 C22 1.330(6) .
N52 H52A 0.8800 .
N52 H52B 0.8800 .
C12 C52 1.414(6) .
C32 C52 1.376(6) .
C42 H42 0.9500 .
C62 C72 1.542(7) .
C62 H62 1.0000 .
C72 C82 1.532(7) .
C72 H72 1.0000 .
C82 C92 1.529(7) .
C82 H82 1.0000 .
C92 C132 1.503(7) .
C92 H92 1.0000 .
C102 C122 1.523(7) .
C102 C112 1.525(7) .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C122 H12D 0.9800 .
C122 H12E 0.9800 .
C122 H12F 0.9800 .
C132 H13C 0.9900 .
C132 H13D 0.9900 .
C142 H14D 0.9800 .
C142 H14E 0.9800 .
C142 H14F 0.9800 .
C152 H15D 0.9800 .
C152 H15E 0.9800 .
C152 H15F 0.9800 .
C162 C172 1.565(8) .
C162 C182 1.571(8) .
C162 C192 1.573(8) .
C172 H17D 0.9800 .
C172 H17E 0.9800 .
C172 H17F 0.9800 .
C182 H18D 0.9800 .
C182 H18E 0.9800 .
C182 H18F 0.9800 .
C192 H19D 0.9800 .
C192 H19E 0.9800 .
C192 H19F 0.9800 .
O13 C13 1.240(7) .
Si3 O53 1.669(5) .
Si3 C163 1.805(7) .
Si3 C153 1.869(6) .
Si3 C143 1.882(7) .
O23 C93 1.423(6) .
O23 C63 1.425(6) .
O33 C73 1.418(6) .
O33 C103 1.442(6) .
O43 C103 1.409(7) .
O43 C83 1.421(6) .
O53 C133 1.408(6) .
N13 C23 1.372(6) .
N13 C13 1.389(6) .
N13 H13 0.8800 .
N23 C23 1.340(6) .
N23 C33 1.354(6) .
N33 C43 1.372(6) .
N33 C33 1.378(6) .
N33 C63 1.471(6) .
N43 C43 1.313(6) .
N43 C53 1.389(6) .
N53 C23 1.329(6) .
N53 H53A 0.8800 .
N53 H53B 0.8800 .
C13 C53 1.422(6) .
C33 C53 1.371(6) .
C43 H43 0.9500 .
C63 C73 1.529(7) .
C63 H63 1.0000 .
C73 C83 1.543(7) .
C73 H73 1.0000 .
C83 C93 1.529(7) .
C83 H83 1.0000 .
C93 C133 1.502(7) .
C93 H93 1.0000 .
C103 C113 1.520(7) .
C103 C123 1.531(7) .
C113 H11G 0.9800 .
C113 H11H 0.9800 .
C113 H11I 0.9800 .
C123 H12G 0.9800 .
C123 H12H 0.9800 .
C123 H12I 0.9800 .
C133 H13E 0.9900 .
C133 H13F 0.9900 .
C143 H14G 0.9800 .
C143 H14H 0.9800 .
C143 H14I 0.9800 .
C153 H15G 0.9800 .
C153 H15H 0.9800 .
C153 H15I 0.9800 .
C163 C183 1.562(7) .
C163 C193 1.564(7) .
C163 C173 1.567(7) .
C173 H17G 0.9800 .
C173 H17H 0.9800 .
C173 H17I 0.9800 .
C183 H18G 0.9800 .
C183 H18H 0.9800 .
C183 H18I 0.9800 .
C193 H19G 0.9800 .
C193 H19H 0.9800 .
C193 H19I 0.9800 .
O14 C14 1.242(7) .
Si4 O54 1.645(6) .
Si4 C164 1.769(9) .
Si4 C144 1.865(8) .
Si4 C154 1.920(8) .
O24 C64 1.413(6) .
O24 C94 1.414(6) .
O34 C74 1.420(6) .
O34 C104 1.441(7) .
O44 C104 1.410(7) .
O44 C84 1.419(6) .
O54 C134 1.408(7) .
N14 C24 1.378(6) .
N14 C14 1.378(6) .
N14 H14 0.8800 .
N24 C24 1.336(6) .
N24 C34 1.353(6) .
N34 C44 1.379(6) .
N34 C34 1.391(6) .
N34 C64 1.464(6) .
N44 C44 1.300(6) .
N44 C54 1.385(6) .
N54 C24 1.319(6) .
N54 H54A 0.8800 .
N54 H54B 0.8800 .
C14 C54 1.418(6) .
C34 C54 1.377(6) .
C44 H44 0.9500 .
C64 C74 1.525(7) .
C64 H64 1.0000 .
C74 C84 1.547(7) .
C74 H74 1.0000 .
C84 C94 1.535(7) .
C84 H84 1.0000 .
C94 C134 1.497(7) .
C94 H94 1.0000 .
C104 C124 1.527(7) .
C104 C114 1.530(7) .
C114 H11J 0.9800 .
C114 H11K 0.9800 .
C114 H11L 0.9800 .
C124 H12J 0.9800 .
C124 H12K 0.9800 .
C124 H12L 0.9800 .
C134 H13G 0.9900 .
C134 H13H 0.9900 .
C144 H14J 0.9800 .
C144 H14K 0.9800 .
C144 H14L 0.9800 .
C154 H15J 0.9800 .
C154 H15K 0.9800 .
C154 H15L 0.9800 .
C164 C184 1.565(8) .
C164 C174 1.576(8) .
C164 C194 1.577(8) .
C174 H17J 0.9800 .
C174 H17K 0.9800 .
C174 H17L 0.9800 .
C184 H18J 0.9800 .
C184 H18K 0.9800 .
C184 H18L 0.9800 .
C194 H19J 0.9800 .
C194 H19K 0.9800 .
C194 H19L 0.9800 .
O15 C15 1.229(8) .
Si5 O55 1.656(6) .
Si5 C165 1.775(9) .
Si5 C155 1.891(8) .
Si5 C145 1.893(8) .
O25 C95 1.418(7) .
O25 C65 1.421(7) .
O35 C75 1.420(6) .
O35 C105 1.438(7) .
O45 C105 1.411(7) .
O45 C85 1.417(6) .
O55 C135 1.398(7) .
N15 C25 1.365(6) .
N15 C15 1.384(6) .
N15 H15 0.8800 .
N25 C25 1.318(6) .
N25 C35 1.355(6) .
N35 C35 1.382(6) .
N35 C45 1.384(6) .
N35 C65 1.465(6) .
N45 C45 1.316(6) .
N45 C55 1.385(6) .
N55 C25 1.326(6) .
N55 H55A 0.8800 .
N55 H55B 0.8800 .
C15 C55 1.432(7) .
C35 C55 1.375(6) .
C45 H45 0.9500 .
C65 C75 1.531(7) .
C65 H65 1.0000 .
C75 C85 1.542(7) .
C75 H75 1.0000 .
C85 C95 1.535(7) .
C85 H85 1.0000 .
C95 C135 1.507(8) .
C95 H95 1.0000 .
C105 C125 1.519(7) .
C105 C115 1.520(7) .
C115 H11M 0.9800 .
C115 H11N 0.9800 .
C115 H11O 0.9800 .
C125 H12M 0.9800 .
C125 H12N 0.9800 .
C125 H12O 0.9800 .
C135 H13I 0.9900 .
C135 H13J 0.9900 .
C145 H14M 0.9800 .
C145 H14N 0.9800 .
C145 H14O 0.9800 .
C155 H15M 0.9800 .
C155 H15N 0.9800 .
C155 H15O 0.9800 .
C165 C185 1.562(8) .
C165 C195 1.577(8) .
C165 C175 1.577(8) .
C175 H17M 0.9800 .
C175 H17N 0.9800 .
C175 H17O 0.9800 .
C185 H18M 0.9800 .
C185 H18N 0.9800 .
C185 H18O 0.9800 .
C195 H19M 0.9800 .
C195 H19N 0.9800 .
C195 H19O 0.9800 .
O16 C16 1.259(7) .
Si6 O56 1.656(5) .
Si6 C166 1.782(8) .
Si6 C146 1.885(7) .
Si6 C156 1.898(7) .
O26 C66 1.408(7) .
O26 C96 1.425(7) .
O36 C76 1.412(7) .
O36 C106 1.435(7) .
O46 C106 1.399(7) .
O46 C86 1.404(6) .
O56 C136 1.405(7) .
N16 C16 1.375(6) .
N16 C26 1.394(6) .
N16 H16 0.8800 .
N26 C26 1.328(6) .
N26 C36 1.355(6) .
N36 C46 1.373(6) .
N36 C36 1.383(6) .
N36 C66 1.462(6) .
N46 C46 1.313(6) .
N46 C56 1.388(6) .
N56 C26 1.323(6) .
N56 H56A 0.8800 .
N56 H56B 0.8800 .
C16 C56 1.415(6) .
C36 C56 1.380(6) .
C46 H46 0.9500 .
C66 C76 1.540(7) .
C66 H66 1.0000 .
C76 C86 1.524(7) .
C76 H76 1.0000 .
C86 C96 1.529(8) .
C86 H86 1.0000 .
C96 C136 1.488(7) .
C96 H96 1.0000 .
C106 C126 1.529(7) .
C106 C116 1.530(7) .
C116 H11P 0.9800 .
C116 H11Q 0.9800 .
C116 H11R 0.9800 .
C126 H12P 0.9800 .
C126 H12Q 0.9800 .
C126 H12R 0.9800 .
C136 H13K 0.9900 .
C136 H13L 0.9900 .
C146 H14P 0.9800 .
C146 H14Q 0.9800 .
C146 H14R 0.9800 .
C156 H15P 0.9800 .
C156 H15Q 0.9800 .
C156 H15R 0.9800 .
C166 C186 1.563(7) .
C166 C176 1.564(7) .
C166 C196 1.566(8) .
C176 H17P 0.9800 .
C176 H17Q 0.9800 .
C176 H17R 0.9800 .
C186 H18P 0.9800 .
C186 H18Q 0.9800 .
C186 H18R 0.9800 .
C196 H19P 0.9800 .
C196 H19Q 0.9800 .
C196 H19R 0.9800 .
O17 C17 1.269(8) .
Si7 O57 1.654(6) .
Si7 C167 1.786(9) .
Si7 C147 1.880(8) .
Si7 C157 1.893(8) .
O27 C67 1.422(7) .
O27 C97 1.426(6) .
O37 C77 1.417(7) .
O37 C107 1.445(6) .
O47 C87 1.396(6) .
O47 C107 1.412(7) .
O57 C137 1.411(7) .
N17 C27 1.379(6) .
N17 C17 1.384(6) .
N17 H17 0.8800 .
N27 C27 1.305(6) .
N27 C37 1.355(6) .
N37 C47 1.375(6) .
N37 C37 1.377(6) .
N37 C67 1.468(6) .
N47 C47 1.310(6) .
N47 C57 1.382(6) .
N57 C27 1.339(6) .
N57 H57A 0.8800 .
N57 H57B 0.8800 .
C17 C57 1.415(6) .
C37 C57 1.372(6) .
C47 H47 0.9500 .
C67 C77 1.540(7) .
C67 H67 1.0000 .
C77 C87 1.534(7) .
C77 H77 1.0000 .
C87 C97 1.536(7) .
C87 H87 1.0000 .
C97 C137 1.492(8) .
C97 H97 1.0000 .
C107 C127 1.527(7) .
C107 C117 1.530(7) .
C117 H11S 0.9800 .
C117 H11T 0.9800 .
C117 H11U 0.9800 .
C127 H12S 0.9800 .
C127 H12T 0.9800 .
C127 H12U 0.9800 .
C137 H13M 0.9900 .
C137 H13N 0.9900 .
C147 H14S 0.9800 .
C147 H14T 0.9800 .
C147 H14U 0.9800 .
C157 H15S 0.9800 .
C157 H15T 0.9800 .
C157 H15U 0.9800 .
C167 C177 1.566(8) .
C167 C197 1.570(8) .
C167 C187 1.572(8) .
C177 H17S 0.9800 .
C177 H17T 0.9800 .
C177 H17U 0.9800 .
C187 H18S 0.9800 .
C187 H18T 0.9800 .
C187 H18U 0.9800 .
C197 H19S 0.9800 .
C197 H19T 0.9800 .
C197 H19U 0.9800 .
O18 C18 1.251(9) .
Si8 O58 1.656(6) .
Si8 C168 1.804(8) .
Si8 C148 1.879(7) .
Si8 C158 1.886(8) .
O28 C68 1.409(7) .
O28 C98 1.437(7) .
O38 C78 1.414(7) .
O38 C108 1.442(7) .
O48 C108 1.409(8) .
O48 C88 1.417(7) .
O58 C138 1.405(7) .
N18 C28 1.368(6) .
N18 C18 1.380(7) .
N18 H18 0.8800 .
N28 C28 1.328(7) .
N28 C38 1.354(6) .
N38 C48 1.381(7) .
N38 C38 1.390(6) .
N38 C68 1.472(6) .
N48 C48 1.308(7) .
N48 C58 1.391(7) .
N58 C28 1.336(7) .
N58 H58A 0.8800 .
N58 H58B 0.8800 .
C18 C58 1.423(7) .
C38 C58 1.382(7) .
C48 H48 0.9500 .
C68 C78 1.534(7) .
C68 H68 1.0000 .
C78 C88 1.537(8) .
C78 H78 1.0000 .
C88 C98 1.532(8) .
C88 H88 1.0000 .
C98 C138 1.497(8) .
C98 H98 1.0000 .
C108 C128 1.526(7) .
C108 C118 1.529(7) .
C118 H11V 0.9800 .
C118 H11W 0.9800 .
C118 H11X 0.9800 .
C128 H12V 0.9800 .
C128 H12W 0.9800 .
C128 H12X 0.9800 .
C138 H13O 0.9900 .
C138 H13P 0.9900 .
C148 H14V 0.9800 .
C148 H14W 0.9800 .
C148 H14X 0.9800 .
C158 H15V 0.9800 .
C158 H15W 0.9800 .
C158 H15X 0.9800 .
C168 C198 1.558(7) .
C168 C188 1.565(8) .
C168 C178 1.572(7) .
C178 H17V 0.9800 .
C178 H17W 0.9800 .
C178 H17X 0.9800 .
C188 H18V 0.9800 .
C188 H18W 0.9800 .
C188 H18X 0.9800 .
C198 H19V 0.9800 .
C198 H19W 0.9800 .
C198 H19X 0.9800 .
O19 C19 1.213(12) .
C19 C29 1.461(15) .
C19 C39 1.635(16) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
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
N11 H11 O11 0.88 1.99 2.843(7) 162 4_575
N12 H12 O12 0.88 2.05 2.883(6) 159 4_575
N13 H13 O13 0.88 2.02 2.874(6) 162 2_755
N14 H14 O14 0.88 2.02 2.871(7) 162 2_755
N15 H15 O15 0.88 1.96 2.821(7) 168 4_565
N16 H16 O16 0.88 2.04 2.889(7) 161 4_565
N17 H17 O17 0.88 2.03 2.868(8) 160 4_565
N18 H18 O18 0.88 2.00 2.837(9) 159 2_655
N51 H51A O52 0.88 2.15 2.946(8) 150 4_575
N51 H51B N41 0.88 2.03 2.882(8) 162 4_575
N52 H52A I2 0.88 2.83 3.702(5) 172 .
N52 H52B N42 0.88 2.02 2.889(7) 171 4_575
N53 H53B N43 0.88 1.99 2.856(7) 166 2_755
N54 H54A O53 0.88 2.31 3.113(7) 152 2_755
N54 H54B N44 0.88 2.03 2.887(8) 165 2_755
N55 H55A O56 0.88 2.17 2.936(7) 145 4_565
N55 H55B N45 0.88 2.07 2.907(7) 159 4_565
N56 H56A I1 0.88 2.75 3.592(5) 161 .
N56 H56B N46 0.88 2.06 2.915(8) 163 4_565
N57 H57B N47 0.88 2.05 2.902(8) 163 4_565
N58 H58B N48 0.88 1.97 2.843(10) 173 2_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 -0.012 266 185 ' '
2 -0.000 0.500 0.949 2784 674 ' '
3 0.179 0.190 0.100 7 2 ' '
4 0.190 0.821 0.100 7 2 ' '
5 0.500 1.000 0.675 2784 673 ' '
6 0.500 0.500 0.297 388 166 ' '
7 0.500 0.500 0.495 137 84 ' '
8 0.809 0.179 0.100 7 2 ' '
9 0.821 0.810 0.100 7 2 ' '
