#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/56/4115611.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_4115611
loop_
_publ_author_name
'Xiaodong Shi'
'James C. Fettinger'
'Jeffery T. Davis'
_publ_section_title
;
 Homochiral G-Quadruplexes with Ba2+ but Not with K+: The Cation Programs
 Enantiomeric Self-Recognition
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6738
_journal_page_last               6739
_journal_paper_doi               10.1021/ja004330v
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C176.38 H281 Ba N52 O59.5 Si8'
_chemical_formula_weight         4444.09
_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            4
_cell_length_a                   30.780(4)
_cell_length_b                   30.780(4)
_cell_length_c                   25.831(5)
_cell_measurement_temperature    193(2)
_cell_volume                     24473(7)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60712
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       Block
_exptl_crystal_F_000             9389
_exptl_crystal_size_max          0.515
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.161
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.549
_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   0.18(2)
_refine_ls_extinction_coef       0.00045(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         15958
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0804
_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)+(0.1162P)²+134.7330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2203
_reflns_number_gt                13697
_reflns_number_total             15958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja004330v.cif
_cod_data_source_block           JA004330V-20-290
_cod_original_cell_volume        24472(6)
_cod_original_formula_sum        'C176.38 H281 Ba N52 O59.50 Si8'
_cod_database_code               4115611
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+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
Ba1 Ba 0.5000 0.5000 0.25763(3) 0.0405(3) Uani 1 4 d S . .
Ba2 Ba 0.5000 0.5000 0.00003(3) 0.0397(3) Uani 1 4 d S . .
C1 C 0.6630(3) 0.4870(3) 0.3199(3) 0.051(2) Uani 1 1 d . . .
N1 N 0.6176(2) 0.4849(2) 0.3188(3) 0.0469(17) Uani 1 1 d . . .
H1A H 0.6031 0.5096 0.3184 0.056 Uiso 1 1 calc R . .
O1 O 0.55287(17) 0.44807(17) 0.3168(2) 0.0449(12) Uani 1 1 d . . .
C2 C 0.6646(3) 0.4155(3) 0.3196(4) 0.049(2) Uani 1 1 d . . .
N2 N 0.6795(3) 0.5271(3) 0.3196(3) 0.063(2) Uani 1 1 d . . .
H2A H 0.7078 0.5309 0.3205 0.076 Uiso 1 1 calc R . .
H2B H 0.6621 0.5498 0.3184 0.076 Uiso 1 1 calc R . .
O2 O 0.7378(2) 0.3442(2) 0.3740(4) 0.088(2) Uani 1 1 d . . .
C3 C 0.6206(3) 0.4103(3) 0.3190(3) 0.051(2) Uani 1 1 d . . .
N3 N 0.6873(2) 0.4519(3) 0.3217(3) 0.054(2) Uani 1 1 d . . .
O3 O 0.7953(2) 0.3695(3) 0.2768(3) 0.085(2) Uani 1 1 d . . .
C4 C 0.5938(3) 0.4466(3) 0.3184(3) 0.047(2) Uani 1 1 d . . .
N4 N 0.6092(3) 0.3659(3) 0.3176(3) 0.062(2) Uani 1 1 d . . .
O4 O 0.8275(2) 0.3848(3) 0.3514(3) 0.089(2) Uani 1 1 d . . .
C5 C 0.6476(3) 0.3463(3) 0.3164(5) 0.071(3) Uani 1 1 d . . .
H5A H 0.6506 0.3157 0.3143 0.085 Uiso 1 1 calc R . .
N5 N 0.6835(2) 0.3744(3) 0.3185(3) 0.064(2) Uani 1 1 d . . .
O5 O 0.7115(3) 0.3782(3) 0.4706(3) 0.109(3) Uani 1 1 d . . .
C6 C 0.7279(3) 0.3574(3) 0.3220(5) 0.076(3) Uani 1 1 d . . .
H6A H 0.7305 0.3316 0.2987 0.091 Uiso 1 1 calc R . .
C7 C 0.7626(3) 0.3904(3) 0.3070(4) 0.066(3) Uani 1 1 d . . .
H7A H 0.7501 0.4164 0.2891 0.080 Uiso 1 1 calc R . .
C8 C 0.7838(4) 0.4020(4) 0.3587(4) 0.080(3) Uani 1 1 d . . .
H8A H 0.7839 0.4340 0.3652 0.096 Uiso 1 1 calc R . .
C9 C 0.8366(4) 0.3813(4) 0.2973(5) 0.079(3) Uani 1 1 d . . .
C10 C 0.8498(5) 0.4235(5) 0.2759(7) 0.111(5) Uani 1 1 d . . .
H10A H 0.8781 0.4317 0.2901 0.166 Uiso 1 1 calc R . .
H10B H 0.8282 0.4456 0.2851 0.166 Uiso 1 1 calc R . .
H10C H 0.8519 0.4213 0.2381 0.166 Uiso 1 1 calc R . .
C11 C 0.8672(4) 0.3449(4) 0.2908(5) 0.098(4) Uiso 1 1 d . . .
H11A H 0.8556 0.3190 0.3079 0.148 Uiso 1 1 calc R . .
H11B H 0.8952 0.3526 0.3062 0.148 Uiso 1 1 calc R . .
H11C H 0.8711 0.3390 0.2538 0.148 Uiso 1 1 calc R . .
C12 C 0.7610(4) 0.3775(4) 0.4006(5) 0.080(3) Uiso 1 1 d . . .
H12A H 0.7833 0.3635 0.4233 0.096 Uiso 1 1 calc R . .
C13 C 0.7327(4) 0.4044(4) 0.4329(5) 0.082(3) Uiso 1 1 d . . .
H13A H 0.7502 0.4271 0.4504 0.099 Uiso 1 1 calc R . .
H13B H 0.7107 0.4191 0.4110 0.099 Uiso 1 1 calc R . .
Si1 Si 0.7117(3) 0.3857(3) 0.53056(18) 0.181(3) Uani 1 1 d D . .
C14 C 0.7575(10) 0.4175(10) 0.5534(13) 0.230(13) Uiso 1 1 d . . .
H14A H 0.7839 0.4087 0.5348 0.345 Uiso 1 1 calc R . .
H14B H 0.7616 0.4125 0.5906 0.345 Uiso 1 1 calc R . .
H14C H 0.7519 0.4484 0.5472 0.345 Uiso 1 1 calc R . .
C15 C 0.6680(13) 0.4276(13) 0.538(2) 0.35(3) Uiso 1 1 d D . .
H15A H 0.6618 0.4409 0.5047 0.529 Uiso 1 1 calc R . .
H15B H 0.6778 0.4500 0.5626 0.529 Uiso 1 1 calc R . .
H15C H 0.6416 0.4137 0.5518 0.529 Uiso 1 1 calc R . .
C16 C 0.7030(8) 0.3404(8) 0.5608(10) 0.174(8) Uiso 1 1 d . . .
C17 C 0.6659(9) 0.3102(9) 0.5381(12) 0.199(10) Uiso 1 1 d . . .
H17A H 0.6473 0.3000 0.5664 0.299 Uiso 1 1 calc R . .
H17B H 0.6791 0.2851 0.5207 0.299 Uiso 1 1 calc R . .
H17C H 0.6485 0.3267 0.5132 0.299 Uiso 1 1 calc R . .
C18 C 0.6995(10) 0.3424(10) 0.6251(17) 0.248(13) Uiso 1 1 d . . .
H18A H 0.6850 0.3694 0.6354 0.372 Uiso 1 1 calc R . .
H18B H 0.7288 0.3416 0.6400 0.372 Uiso 1 1 calc R . .
H18C H 0.6827 0.3175 0.6376 0.372 Uiso 1 1 calc R . .
C19 C 0.7529(8) 0.3143(9) 0.5370(10) 0.187(9) Uiso 1 1 d . . .
H19A H 0.7722 0.3363 0.5223 0.280 Uiso 1 1 calc R . .
H19B H 0.7455 0.2929 0.5104 0.280 Uiso 1 1 calc R . .
H19C H 0.7676 0.2996 0.5658 0.280 Uiso 1 1 calc R . .
Si2 Si 0.80672(13) 0.57433(12) 0.36629(13) 0.0870(10) Uani 1 1 d . . .
O21 O 0.5712(2) 0.47663(19) 0.2000(2) 0.0488(15) Uani 1 1 d . . .
N21 N 0.6116(2) 0.5386(2) 0.1941(2) 0.0417(15) Uani 1 1 d . . .
H21A H 0.5875 0.5538 0.1958 0.050 Uiso 1 1 calc R . .
C21 C 0.6507(3) 0.5610(3) 0.1895(3) 0.047(2) Uani 1 1 d . . .
C22 C 0.6857(3) 0.4982(3) 0.1889(3) 0.041(2) Uani 1 1 d . . .
N22 N 0.6480(3) 0.6038(3) 0.1869(3) 0.064(2) Uani 1 1 d . . .
H22A H 0.6717 0.6195 0.1833 0.076 Uiso 1 1 calc R . .
H22B H 0.6224 0.6166 0.1887 0.076 Uiso 1 1 calc R . .
O22 O 0.7751(2) 0.4938(2) 0.2414(2) 0.0643(17) Uani 1 1 d . . .
C23 C 0.6488(3) 0.4715(3) 0.1928(3) 0.041(2) Uani 1 1 d . . .
N23 N 0.6888(2) 0.5409(2) 0.1867(3) 0.0520(18) Uani 1 1 d . . .
O23 O 0.8037(3) 0.4939(3) 0.1095(3) 0.094(3) Uani 1 1 d . . .
N24 N 0.6581(2) 0.4285(3) 0.1939(3) 0.053(2) Uani 1 1 d . . .
C24 C 0.6085(3) 0.4944(3) 0.1964(3) 0.044(2) Uani 1 1 d . . .
O24 O 0.8542(3) 0.5121(4) 0.1680(4) 0.103(3) Uani 1 1 d . . .
C25 C 0.7013(4) 0.4278(3) 0.1921(4) 0.057(3) Uani 1 1 d . . .
H25A H 0.7178 0.4018 0.1928 0.068 Uiso 1 1 calc R . .
N25 N 0.7196(3) 0.4685(3) 0.1893(3) 0.062(2) Uani 1 1 d . . .
O25 O 0.7720(3) 0.5593(2) 0.3188(3) 0.083(2) Uani 1 1 d . . .
C26 C 0.7652(3) 0.4770(3) 0.1917(4) 0.060(2) Uani 1 1 d . . .
H26A H 0.7813 0.4490 0.1867 0.072 Uiso 1 1 calc R . .
C27 C 0.7822(3) 0.5111(4) 0.1514(4) 0.077(3) Uani 1 1 d . . .
H27A H 0.7577 0.5299 0.1394 0.092 Uiso 1 1 calc R . .
C28 C 0.8138(4) 0.5374(4) 0.1824(4) 0.074(3) Uani 1 1 d . . .
H28A H 0.8149 0.5687 0.1723 0.088 Uiso 1 1 calc R . .
C29 C 0.8496(4) 0.4990(5) 0.1181(6) 0.101(4) Uani 1 1 d . . .
C30 C 0.8668(5) 0.5316(7) 0.0790(6) 0.128(6) Uani 1 1 d . . .
H30A H 0.8524 0.5597 0.0843 0.192 Uiso 1 1 calc R . .
H30B H 0.8608 0.5212 0.0439 0.192 Uiso 1 1 calc R . .
H30C H 0.8982 0.5350 0.0836 0.192 Uiso 1 1 calc R . .
C31 C 0.8699(7) 0.4554(7) 0.1106(9) 0.176(10) Uani 1 1 d . . .
H31A H 0.8579 0.4349 0.1358 0.264 Uiso 1 1 calc R . .
H31B H 0.9014 0.4577 0.1155 0.264 Uiso 1 1 calc R . .
H31C H 0.8638 0.4451 0.0754 0.264 Uiso 1 1 calc R . .
C32 C 0.8027(3) 0.5301(3) 0.2394(3) 0.062(2) Uani 1 1 d . . .
H32A H 0.8301 0.5228 0.2583 0.075 Uiso 1 1 calc R . .
C33 C 0.7825(4) 0.5672(3) 0.2647(4) 0.074(3) Uani 1 1 d . . .
H33A H 0.7556 0.5748 0.2458 0.089 Uiso 1 1 calc R . .
H33B H 0.8025 0.5923 0.2624 0.089 Uiso 1 1 calc R . .
C34 C 0.8516(5) 0.5371(6) 0.3720(6) 0.123(5) Uani 1 1 d . . .
H34A H 0.8687 0.5376 0.3400 0.184 Uiso 1 1 calc R . .
H34B H 0.8405 0.5077 0.3780 0.184 Uiso 1 1 calc R . .
H34C H 0.8701 0.5458 0.4012 0.184 Uiso 1 1 calc R . .
C35 C 0.8291(5) 0.6277(5) 0.3522(7) 0.119(5) Uani 1 1 d . . .
H35A H 0.8474 0.6260 0.3212 0.179 Uiso 1 1 calc R . .
H35B H 0.8467 0.6376 0.3816 0.179 Uiso 1 1 calc R . .
H35C H 0.8054 0.6483 0.3461 0.179 Uiso 1 1 calc R . .
C36 C 0.7713(5) 0.5755(4) 0.4256(4) 0.094(4) Uani 1 1 d . . .
C37 C 0.7981(6) 0.5922(7) 0.4741(5) 0.148(7) Uani 1 1 d . . .
H37A H 0.7792 0.5930 0.5046 0.223 Uiso 1 1 calc R . .
H37B H 0.8092 0.6215 0.4671 0.223 Uiso 1 1 calc R . .
H37C H 0.8226 0.5726 0.4806 0.223 Uiso 1 1 calc R . .
C38 C 0.7318(5) 0.6032(5) 0.4176(5) 0.111(5) Uani 1 1 d . . .
H38A H 0.7143 0.6033 0.4494 0.166 Uiso 1 1 calc R . .
H38B H 0.7145 0.5914 0.3891 0.166 Uiso 1 1 calc R . .
H38C H 0.7407 0.6329 0.4093 0.166 Uiso 1 1 calc R . .
C39 C 0.7584(6) 0.5280(5) 0.4393(6) 0.113(5) Uani 1 1 d . . .
H39A H 0.7399 0.5280 0.4702 0.170 Uiso 1 1 calc R . .
H39B H 0.7847 0.5109 0.4461 0.170 Uiso 1 1 calc R . .
H39C H 0.7425 0.5151 0.4103 0.170 Uiso 1 1 calc R . .
Si3 Si 0.71827(10) 0.71188(10) -0.11226(11) 0.0683(7) Uani 1 1 d . . .
C41 C 0.6240(3) 0.6046(3) 0.0630(3) 0.046(2) Uani 1 1 d . . .
N41 N 0.5861(2) 0.5808(2) 0.0614(2) 0.0439(15) Uani 1 1 d . . .
H41A H 0.5884 0.5523 0.0617 0.053 Uiso 1 1 calc R . .
O41 O 0.5131(2) 0.57342(19) 0.0564(2) 0.0485(15) Uani 1 1 d . . .
C42 C 0.5845(3) 0.6642(3) 0.0617(3) 0.0333(18) Uani 1 1 d . . .
N42 N 0.6610(2) 0.5823(3) 0.0658(3) 0.061(2) Uani 1 1 d . . .
H42A H 0.6859 0.5961 0.0684 0.073 Uiso 1 1 calc R . .
H42B H 0.6605 0.5537 0.0650 0.073 Uiso 1 1 calc R . .
O42 O 0.6275(2) 0.7411(2) 0.0070(2) 0.0644(16) Uani 1 1 d . . .
C43 C 0.5470(3) 0.6434(3) 0.0608(3) 0.049(2) Uani 1 1 d . . .
N43 N 0.6243(3) 0.6469(2) 0.0642(3) 0.0538(18) Uani 1 1 d . . .
O43 O 0.6389(2) 0.7785(3) 0.1304(4) 0.100(2) Uani 1 1 d . . .
C44 C 0.5458(2) 0.5976(3) 0.0593(3) 0.0379(18) Uani 1 1 d . . .
N44 N 0.5111(2) 0.6733(2) 0.0583(3) 0.0441(18) Uani 1 1 d . . .
O44 O 0.6928(3) 0.7944(3) 0.0758(3) 0.094(3) Uani 1 1 d . . .
C45 C 0.5310(3) 0.7113(3) 0.0588(4) 0.051(2) Uani 1 1 d . . .
H45A H 0.5161 0.7383 0.0590 0.062 Uiso 1 1 calc R . .
N45 N 0.5762(2) 0.7077(2) 0.0589(3) 0.0494(19) Uani 1 1 d . . .
O45 O 0.6834(2) 0.6975(2) -0.0659(3) 0.0710(18) Uani 1 1 d . . .
C46 C 0.6067(3) 0.7435(3) 0.0544(4) 0.061(2) Uani 1 1 d . . .
H46A H 0.5906 0.7717 0.0568 0.073 Uiso 1 1 calc R . .
C47 C 0.6422(3) 0.7423(3) 0.0957(4) 0.067(3) Uani 1 1 d . . .
H47A H 0.6428 0.7139 0.1145 0.081 Uiso 1 1 calc R . .
C48 C 0.6841(3) 0.7511(3) 0.0675(4) 0.071(3) Uani 1 1 d . . .
H48A H 0.7083 0.7320 0.0798 0.085 Uiso 1 1 calc R . .
C49 C 0.6769(4) 0.8044(3) 0.1239(7) 0.087(3) Uani 1 1 d . . .
C50 C 0.7094(5) 0.7925(6) 0.1664(6) 0.113(5) Uani 1 1 d . . .
H50A H 0.7160 0.7614 0.1646 0.170 Uiso 1 1 calc R . .
H50B H 0.6968 0.7993 0.2003 0.170 Uiso 1 1 calc R . .
H50C H 0.7362 0.8092 0.1617 0.170 Uiso 1 1 calc R . .
C51 C 0.6620(7) 0.8520(4) 0.1205(10) 0.162(8) Uani 1 1 d . . .
H51A H 0.6423 0.8555 0.0910 0.243 Uiso 1 1 calc R . .
H51B H 0.6874 0.8708 0.1159 0.243 Uiso 1 1 calc R . .
H51C H 0.6468 0.8599 0.1525 0.243 Uiso 1 1 calc R . .
C52 C 0.6741(3) 0.7441(3) 0.0113(3) 0.061(2) Uani 1 1 d . . .
H52A H 0.6843 0.7699 -0.0087 0.074 Uiso 1 1 calc R . .
C53 C 0.6952(3) 0.7027(3) -0.0122(4) 0.067(3) Uani 1 1 d . . .
H53A H 0.7272 0.7048 -0.0093 0.080 Uiso 1 1 calc R . .
H53B H 0.6856 0.6769 0.0076 0.080 Uiso 1 1 calc R . .
C54 C 0.7664(4) 0.6770(4) -0.1082(5) 0.092(4) Uani 1 1 d . . .
H54A H 0.7813 0.6822 -0.0753 0.137 Uiso 1 1 calc R . .
H54B H 0.7861 0.6837 -0.1370 0.137 Uiso 1 1 calc R . .
H54C H 0.7575 0.6465 -0.1102 0.137 Uiso 1 1 calc R . .
C55 C 0.7358(4) 0.7682(4) -0.1043(5) 0.088(3) Uani 1 1 d . . .
H55A H 0.7105 0.7875 -0.1064 0.133 Uiso 1 1 calc R . .
H55B H 0.7565 0.7757 -0.1317 0.133 Uiso 1 1 calc R . .
H55C H 0.7498 0.7717 -0.0705 0.133 Uiso 1 1 calc R . .
C56 C 0.6869(4) 0.7045(4) -0.1741(4) 0.088(4) Uani 1 1 d . . .
C57 C 0.7188(5) 0.7150(5) -0.2185(5) 0.110(5) Uani 1 1 d . . .
H57A H 0.7040 0.7115 -0.2518 0.166 Uiso 1 1 calc R . .
H57B H 0.7437 0.6952 -0.2169 0.166 Uiso 1 1 calc R . .
H57C H 0.7290 0.7450 -0.2151 0.166 Uiso 1 1 calc R . .
C58 C 0.6494(5) 0.7352(5) -0.1777(6) 0.111(5) Uani 1 1 d . . .
H58A H 0.6340 0.7305 -0.2104 0.167 Uiso 1 1 calc R . .
H58B H 0.6602 0.7652 -0.1763 0.167 Uiso 1 1 calc R . .
H58C H 0.6296 0.7302 -0.1486 0.167 Uiso 1 1 calc R . .
C59 C 0.6705(5) 0.6587(5) -0.1813(5) 0.101(4) Uani 1 1 d . . .
H59A H 0.6547 0.6566 -0.2141 0.152 Uiso 1 1 calc R . .
H59B H 0.6509 0.6512 -0.1527 0.152 Uiso 1 1 calc R . .
H59C H 0.6951 0.6385 -0.1816 0.152 Uiso 1 1 calc R . .
Si4 Si 0.4906(2) 0.7003(2) -0.2643(2) 0.157(2) Uani 1 1 d . . .
O61 O 0.47440(17) 0.56934(18) -0.0597(2) 0.0468(13) Uani 1 1 d . . .
N61 N 0.5344(2) 0.6127(2) -0.0661(3) 0.0433(17) Uani 1 1 d . . .
H61A H 0.5507 0.5892 -0.0675 0.052 Uiso 1 1 calc R . .
C61 C 0.5552(3) 0.6515(3) -0.0670(3) 0.049(2) Uani 1 1 d . . .
N62 N 0.5987(3) 0.6505(3) -0.0677(3) 0.061(2) Uani 1 1 d . . .
H62A H 0.6135 0.6750 -0.0682 0.073 Uiso 1 1 calc R . .
H62B H 0.6125 0.6255 -0.0675 0.073 Uiso 1 1 calc R . .
O62 O 0.4615(7) 0.7795(3) -0.1262(7) 0.227(11) Uani 1 1 d . B .
C62 C 0.4911(3) 0.6844(3) -0.0645(3) 0.048(2) Uani 1 1 d . . .
O63 O 0.5074(2) 0.8244(2) -0.0391(3) 0.0744(19) Uani 1 1 d . . .
C63 C 0.4672(3) 0.6466(3) -0.0636(3) 0.0458(19) Uani 1 1 d . . .
N63 N 0.5345(2) 0.6889(3) -0.0672(3) 0.0487(18) Uani 1 1 d . . .
N64 N 0.4229(3) 0.6550(2) -0.0610(3) 0.060(2) Uani 1 1 d . . .
C64 C 0.4901(3) 0.6068(3) -0.0632(3) 0.0432(19) Uani 1 1 d . . .
O64 O 0.5427(5) 0.8320(4) -0.1136(5) 0.146(5) Uani 1 1 d . . .
N65 N 0.4604(3) 0.7175(2) -0.0639(3) 0.065(2) Uani 1 1 d . . .
C65 C 0.4217(3) 0.6972(4) -0.0622(5) 0.075(3) Uani 1 1 d . . .
H65A H 0.3951 0.7128 -0.0618 0.090 Uiso 1 1 calc R . .
O65 O 0.4917(4) 0.7435(4) -0.2248(3) 0.121(3) Uani 1 1 d . B .
C66 C 0.4659(5) 0.7649(3) -0.0656(6) 0.090(4) Uani 1 1 d . . .
H66A H 0.4450 0.7805 -0.0425 0.108 Uiso 1 1 calc R . .
C67 C 0.5107(3) 0.7810(3) -0.0603(4) 0.064(2) Uani 1 1 d . . .
H67A H 0.5289 0.7615 -0.0383 0.077 Uiso 1 1 calc R . .
C68 C 0.5297(6) 0.7871(4) -0.1138(6) 0.125(7) Uani 1 1 d . B .
H68A H 0.5522 0.7656 -0.1248 0.150 Uiso 1 1 calc R . .
C69 C 0.5431(4) 0.8479(4) -0.0619(7) 0.093(4) Uani 1 1 d . . .
C70 C 0.5848(6) 0.8396(7) -0.0330(12) 0.194(12) Uani 1 1 d . . .
H70A H 0.5928 0.8089 -0.0363 0.291 Uiso 1 1 calc R . .
H70B H 0.5808 0.8468 0.0036 0.291 Uiso 1 1 calc R . .
H70C H 0.6080 0.8577 -0.0475 0.291 Uiso 1 1 calc R . .
C71 C 0.5302(5) 0.8953(4) -0.0630(8) 0.130(6) Uani 1 1 d . . .
H71A H 0.5042 0.8989 -0.0845 0.194 Uiso 1 1 calc R . .
H71B H 0.5541 0.9126 -0.0775 0.194 Uiso 1 1 calc R . .
H71C H 0.5241 0.9052 -0.0277 0.194 Uiso 1 1 calc R . .
C72 C 0.482(2) 0.796(2) -0.161(3) 0.40(4) Uiso 1 1 d . . .
H72A H 0.4743 0.8232 -0.1792 0.482 Uiso 1 1 calc R A 1
C73A C 0.5161(7) 0.7440(7) -0.1853(9) 0.083(6) Uiso 0.55 1 d P B 2
H73A H 0.5470 0.7506 -0.1930 0.100 Uiso 0.55 1 calc PR B 2
H73B H 0.5134 0.7181 -0.1629 0.100 Uiso 0.55 1 calc PR B 2
C73 C 0.4658(11) 0.7416(10) -0.1793(13) 0.096(9) Uiso 0.45 1 d P B 1
H73C H 0.4753 0.7189 -0.1545 0.115 Uiso 0.45 1 calc PR B 1
H73D H 0.4343 0.7388 -0.1865 0.115 Uiso 0.45 1 calc PR B 1
C74 C 0.5443(10) 0.6880(11) -0.2784(14) 0.237(14) Uiso 1 1 d . C 1
H74A H 0.5454 0.6673 -0.3072 0.356 Uiso 1 1 calc R C 1
H74B H 0.5582 0.6752 -0.2479 0.356 Uiso 1 1 calc R C 1
H74C H 0.5597 0.7146 -0.2882 0.356 Uiso 1 1 calc R C 1
C75 C 0.4610(12) 0.6499(12) -0.2255(17) 0.280(17) Uiso 1 1 d . C 1
H75A H 0.4475 0.6302 -0.2506 0.421 Uiso 1 1 calc R C 1
H75B H 0.4387 0.6616 -0.2023 0.421 Uiso 1 1 calc R C 1
H75C H 0.4827 0.6341 -0.2052 0.421 Uiso 1 1 calc R C 1
C76 C 0.454(2) 0.7152(19) -0.318(2) 0.36(3) Uiso 1 1 d D C 1
C77 C 0.4120(10) 0.7216(10) -0.2931(13) 0.215(11) Uiso 1 1 d . C 1
H77A H 0.4046 0.6958 -0.2727 0.322 Uiso 1 1 calc R C 1
H77B H 0.3898 0.7262 -0.3197 0.322 Uiso 1 1 calc R C 1
H77C H 0.4132 0.7470 -0.2703 0.322 Uiso 1 1 calc R C 1
C78 C 0.4571(17) 0.6725(17) -0.368(3) 0.39(3) Uiso 1 1 d . C 1
H78A H 0.4485 0.6446 -0.3524 0.589 Uiso 1 1 calc R C 1
H78B H 0.4870 0.6705 -0.3805 0.589 Uiso 1 1 calc R C 1
H78C H 0.4375 0.6798 -0.3962 0.589 Uiso 1 1 calc R C 1
C79 C 0.4782(15) 0.7507(15) -0.3515(19) 0.33(2) Uiso 1 1 d D C 1
H79A H 0.4802 0.7779 -0.3319 0.489 Uiso 1 1 calc R C 1
H79B H 0.4618 0.7557 -0.3835 0.489 Uiso 1 1 calc R C 1
H79C H 0.5075 0.7405 -0.3600 0.489 Uiso 1 1 calc R C 1
O101 O 0.7196(2) 0.6415(2) 0.1220(4) 0.0792(19) Uani 1 1 d . . .
C101 C 0.7585(3) 0.6496(3) 0.1357(5) 0.073(3) Uani 1 1 d . . .
O103 O 0.7017(3) 0.6896(3) 0.2095(4) 0.098(3) Uani 1 1 d . . .
O102 O 0.7501(3) 0.6766(3) 0.2684(4) 0.100(3) Uani 1 1 d . . .
N102 N 0.7393(4) 0.6789(3) 0.2232(5) 0.085(3) Uani 1 1 d . . .
C102 C 0.7720(4) 0.6686(4) 0.1840(4) 0.082(3) Uani 1 1 d . . .
O105 O 0.8980(5) 0.6933(7) 0.2186(8) 0.197(7) Uani 1 1 d . . .
C103 C 0.8132(4) 0.6765(4) 0.1975(6) 0.091(4) Uani 1 1 d . . .
H10D H 0.8197 0.6881 0.2307 0.109 Uiso 1 1 calc R . .
O104 O 0.9206(4) 0.6606(7) 0.1465(5) 0.198(8) Uani 1 1 d . . .
C104 C 0.8470(4) 0.6678(5) 0.1621(6) 0.095(4) Uani 1 1 d . . .
N104 N 0.8918(5) 0.6762(7) 0.1744(8) 0.144(6) Uani 1 1 d . . .
C105 C 0.8368(4) 0.6505(5) 0.1150(5) 0.094(4) Uani 1 1 d . . .
H10F H 0.8592 0.6455 0.0903 0.112 Uiso 1 1 calc R . .
N105 N 0.7869(4) 0.6206(5) 0.0521(4) 0.102(4) Uani 1 1 d . . .
O107 O 0.8060(5) 0.6297(5) 0.0151(5) 0.172(6) Uani 1 1 d . . .
C106 C 0.7948(4) 0.6402(5) 0.1028(5) 0.090(4) Uani 1 1 d . . .
O106 O 0.7590(4) 0.5927(5) 0.0497(4) 0.142(5) Uani 1 1 d . . .
N111 N 0.4328(8) 0.5485(10) -0.1910(14) 0.155(11) Uiso 0.50 1 d PD . .
C111 C 0.4627(6) 0.5267(6) -0.1858(8) 0.061(5) Uiso 0.50 1 d PD . .
C112 C 0.5000 0.5000 -0.177(4) 0.23(5) Uiso 0.50 4 d SPD . .
H11D H 0.5112 0.4899 -0.2108 0.348 Uiso 0.13 1 calc PR . .
H11E H 0.4919 0.4749 -0.1562 0.348 Uiso 0.13 1 calc PR . .
H11F H 0.5225 0.5169 -0.1596 0.348 Uiso 0.13 1 calc PR . .
N121 N 0.9118(13) 0.5209(12) 0.5162(15) 0.165(12) Uiso 0.50 1 d P D 1
C121 C 0.8803(17) 0.5355(16) 0.548(2) 0.164(16) Uiso 0.50 1 d P D 1
C122 C 0.8584(12) 0.5305(12) 0.5901(15) 0.134(11) Uiso 0.50 1 d P D 1
H12E H 0.8443 0.5580 0.5993 0.200 Uiso 0.50 1 calc PR D 1
H12F H 0.8780 0.5216 0.6181 0.200 Uiso 0.50 1 calc PR D 1
H12G H 0.8363 0.5080 0.5849 0.200 Uiso 0.50 1 calc PR D 1
N181 N 1.018(3) 0.515(5) 0.346(4) 0.16(5) Uiso 0.13 1 d PD E 2
C181 C 1.0000 0.5000 0.385(2) 0.108(15) Uiso 0.13 2 d SPD F 2
C182 C 0.9638(15) 0.491(2) 0.417(2) 0.037(13) Uiso 0.13 1 d PD F 2
H18D H 0.9737 0.4855 0.4527 0.055 Uiso 0.13 1 calc PR F 2
H18E H 0.9491 0.4646 0.4041 0.055 Uiso 0.13 1 calc PR F 2
H18F H 0.9437 0.5153 0.4166 0.055 Uiso 0.13 1 calc PR F 2
N201 N 0.9624(18) 0.487(4) 0.373(5) 0.16(2) Uiso 0.25 1 d PD G 3
C201 C 1.0000 0.5000 0.385(2) 0.108(15) Uiso 0.25 2 d SPD G 3
C202 C 1.030(3) 0.513(5) 0.388(6) 0.16(2) Uiso 0.25 1 d P G 3
H20A H 1.0490 0.4999 0.3613 0.241 Uiso 0.25 1 calc PR G 3
H20B H 1.0425 0.5076 0.4221 0.241 Uiso 0.25 1 calc PR G 3
H20C H 1.0286 0.5446 0.3818 0.241 Uiso 0.25 1 calc PR G 3
O181 O 0.9604(15) 0.4963(16) 0.5382(19) 0.131(14) Uiso 0.25 1 d P D 1
O182 O 0.9296(6) 0.4929(6) 0.6224(10) 0.228(7) Uiso 1 1 d . H 1
N131 N 0.9037(7) 0.3782(7) 0.4324(8) 0.089(5) Uiso 0.50 1 d P . .
C131 C 0.8814(14) 0.4032(13) 0.4696(16) 0.136(11) Uiso 0.50 1 d P . .
C132 C 0.8548(15) 0.4196(14) 0.4856(18) 0.157(14) Uiso 0.50 1 d P . .
H13F H 0.8641 0.4354 0.5166 0.235 Uiso 0.50 1 calc PR . .
H13G H 0.8322 0.3986 0.4949 0.235 Uiso 0.50 1 calc PR . .
H13H H 0.8432 0.4402 0.4601 0.235 Uiso 0.50 1 calc PR . .
N141 N 0.8979(8) 0.5944(8) 0.2405(10) 0.114(7) Uiso 0.50 1 d P . .
C141 C 0.9196(11) 0.5635(11) 0.2326(13) 0.115(9) Uiso 0.50 1 d P . .
C142 C 0.9424(18) 0.5194(18) 0.223(2) 0.21(2) Uiso 0.50 1 d P . .
H14C H 0.9504 0.5063 0.2563 0.312 Uiso 0.50 1 calc PR . .
H14D H 0.9686 0.5240 0.2022 0.312 Uiso 0.50 1 calc PR . .
H14E H 0.9225 0.4999 0.2046 0.312 Uiso 0.50 1 calc PR . .
N151 N 1.0335(13) 0.5849(13) 0.2929(17) 0.197(16) Uiso 0.50 1 d PD I 1
C151 C 1.0161(11) 0.6154(12) 0.2692(15) 0.129(11) Uiso 0.50 1 d PD I 1
C152 C 0.9833(15) 0.6432(15) 0.253(2) 0.21(2) Uiso 0.50 1 d PD I 1
H15A H 0.9571 0.6263 0.2453 0.309 Uiso 0.50 1 calc PR I 1
H15B H 0.9927 0.6585 0.2214 0.309 Uiso 0.50 1 calc PR I 1
H15C H 0.9771 0.6644 0.2801 0.309 Uiso 0.50 1 calc PR I 1
O151 O 1.040(2) 0.609(2) 0.206(3) 0.19(3) Uiso 0.25 1 d P I 1
N161 N 0.5000 0.5000 0.4225(16) 0.085(11) Uiso 0.50 4 d SPD . .
C161 C 0.4613(9) 0.495(2) 0.437(2) 0.21(2) Uiso 0.50 1 d PD . .
C162 C 0.428(2) 0.479(3) 0.469(4) 0.40(6) Uiso 0.50 1 d PD . .
H16A H 0.4234 0.4478 0.4616 0.594 Uiso 0.50 1 calc PR . .
H16B H 0.4011 0.4948 0.4634 0.594 Uiso 0.50 1 calc PR . .
H16C H 0.4367 0.4818 0.5057 0.594 Uiso 0.50 1 calc PR . .
O162 O 0.3773(18) 0.4737(18) 0.549(2) 0.151(17) Uiso 0.25 1 d P J 1
O171 O 0.3890(7) 0.4379(7) 0.4345(8) 0.114(6) Uiso 0.50 1 d P K 2
O172 O 0.4735(7) 0.3653(7) 0.4525(9) 0.125(7) Uiso 0.50 1 d P L 2
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'
Ba Ba -0.3244 2.2819 '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
O21 Ba1 O21 72.93(12) 3_655 2_665
O21 Ba1 O21 72.93(12) 3_655 .
O21 Ba1 O21 114.4(3) 2_665 .
O21 Ba1 O21 114.4(3) 3_655 4_565
O21 Ba1 O21 72.93(12) 2_665 4_565
O21 Ba1 O21 72.93(12) . 4_565
O21 Ba1 O1 71.07(17) 3_655 3_655
O21 Ba1 O1 127.68(16) 2_665 3_655
O21 Ba1 O1 89.53(17) . 3_655
O21 Ba1 O1 158.04(16) 4_565 3_655
O21 Ba1 O1 89.53(17) 3_655 2_665
O21 Ba1 O1 71.07(17) 2_665 2_665
O21 Ba1 O1 158.04(16) . 2_665
O21 Ba1 O1 127.68(16) 4_565 2_665
O1 Ba1 O1 71.96(11) 3_655 2_665
O21 Ba1 O1 127.68(16) 3_655 .
O21 Ba1 O1 158.04(16) 2_665 .
O21 Ba1 O1 71.07(17) . .
O21 Ba1 O1 89.53(17) 4_565 .
O1 Ba1 O1 71.96(11) 3_655 .
O1 Ba1 O1 112.4(2) 2_665 .
O21 Ba1 O1 158.04(16) 3_655 4_565
O21 Ba1 O1 89.53(17) 2_665 4_565
O21 Ba1 O1 127.68(16) . 4_565
O21 Ba1 O1 71.07(17) 4_565 4_565
O1 Ba1 O1 112.4(2) 3_655 4_565
O1 Ba1 O1 71.96(11) 2_665 4_565
O1 Ba1 O1 71.96(11) . 4_565
O41 Ba2 O41 73.34(12) . 4_565
O41 Ba2 O41 73.34(12) . 3_655
O41 Ba2 O41 115.3(3) 4_565 3_655
O41 Ba2 O41 115.3(3) . 2_665
O41 Ba2 O41 73.34(12) 4_565 2_665
O41 Ba2 O41 73.34(12) 3_655 2_665
O41 Ba2 O61 130.83(17) . 3_655
O41 Ba2 O61 154.64(17) 4_565 3_655
O41 Ba2 O61 72.38(17) 3_655 3_655
O41 Ba2 O61 86.97(17) 2_665 3_655
O41 Ba2 O61 86.97(17) . 4_565
O41 Ba2 O61 72.38(17) 4_565 4_565
O41 Ba2 O61 154.64(17) 3_655 4_565
O41 Ba2 O61 130.83(17) 2_665 4_565
O61 Ba2 O61 111.7(2) 3_655 4_565
O41 Ba2 O61 72.38(17) . .
O41 Ba2 O61 130.83(17) 4_565 .
O41 Ba2 O61 86.97(17) 3_655 .
O41 Ba2 O61 154.64(17) 2_665 .
O61 Ba2 O61 71.64(12) 3_655 .
O61 Ba2 O61 71.64(11) 4_565 .
O41 Ba2 O61 154.64(17) . 2_665
O41 Ba2 O61 86.97(17) 4_565 2_665
O41 Ba2 O61 130.83(17) 3_655 2_665
O41 Ba2 O61 72.38(17) 2_665 2_665
O61 Ba2 O61 71.64(12) 3_655 2_665
O61 Ba2 O61 71.64(12) 4_565 2_665
O61 Ba2 O61 111.7(2) . 2_665
N3 C1 N2 123.0(9) . .
N3 C1 N1 122.1(8) . .
N2 C1 N1 115.0(8) . .
C4 N1 C1 124.4(8) . .
C4 N1 H1A 117.8 . .
C1 N1 H1A 117.8 . .
C4 O1 Ba1 129.2(5) . .
N3 C2 C3 128.6(8) . .
N3 C2 N5 123.5(8) . .
C3 C2 N5 107.9(8) . .
C1 N2 H2A 120.0 . .
C1 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
C12 O2 C6 110.6(8) . .
C2 C3 C4 119.7(8) . .
C2 C3 N4 111.1(8) . .
C4 C3 N4 129.1(8) . .
C1 N3 C2 113.4(8) . .
C9 O3 C7 108.2(8) . .
O1 C4 N1 119.8(8) . .
O1 C4 C3 128.5(8) . .
N1 C4 C3 111.7(8) . .
C5 N4 C3 102.6(8) . .
C9 O4 C8 109.5(8) . .
N4 C5 N5 114.9(9) . .
N4 C5 H5A 122.6 . .
N5 C5 H5A 122.6 . .
C2 N5 C5 103.5(7) . .
C2 N5 C6 135.4(8) . .
C5 N5 C6 121.1(8) . .
C13 O5 Si1 126.3(9) . .
O2 C6 N5 110.9(9) . .
O2 C6 C7 106.2(9) . .
N5 C6 C7 113.6(9) . .
O2 C6 H6A 108.7 . .
N5 C6 H6A 108.7 . .
C7 C6 H6A 108.7 . .
O3 C7 C6 109.5(8) . .
O3 C7 C8 106.3(8) . .
C6 C7 C8 103.4(9) . .
O3 C7 H7A 112.4 . .
C6 C7 H7A 112.4 . .
C8 C7 H7A 112.4 . .
O4 C8 C12 110.1(9) . .
O4 C8 C7 101.3(9) . .
C12 C8 C7 108.3(10) . .
O4 C8 H8A 112.2 . .
C12 C8 H8A 112.2 . .
C7 C8 H8A 112.2 . .
O3 C9 O4 102.0(8) . .
O3 C9 C10 109.4(11) . .
O4 C9 C10 110.9(11) . .
O3 C9 C11 109.6(10) . .
O4 C9 C11 107.1(10) . .
C10 C9 C11 116.8(11) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O2 C12 C13 112.7(10) . .
O2 C12 C8 104.5(10) . .
C13 C12 C8 114.0(10) . .
O2 C12 H12A 108.5 . .
C13 C12 H12A 108.5 . .
C8 C12 H12A 108.5 . .
O5 C13 C12 109.9(10) . .
O5 C13 H13A 109.7 . .
C12 C13 H13A 109.7 . .
O5 C13 H13B 109.7 . .
C12 C13 H13B 109.7 . .
H13A C13 H13B 108.2 . .
O5 Si1 C16 110.6(11) . .
O5 Si1 C14 113.9(12) . .
C16 Si1 C14 115.8(15) . .
O5 Si1 C15 101.7(18) . .
C16 Si1 C15 114.9(19) . .
C14 Si1 C15 98.7(19) . .
Si1 C14 H14A 109.5 . .
Si1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si1 C15 H15A 109.5 . .
Si1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 Si1 116(2) . .
C17 C16 C18 110(2) . .
Si1 C16 C18 117.3(19) . .
C17 C16 C19 102.8(19) . .
Si1 C16 C19 94.4(16) . .
C18 C16 C19 114(2) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O25 Si2 C34 111.8(6) . .
O25 Si2 C35 109.9(6) . .
C34 Si2 C35 107.5(8) . .
O25 Si2 C36 103.3(5) . .
C34 Si2 C36 112.9(7) . .
C35 Si2 C36 111.5(7) . .
C24 O21 Ba1 130.3(5) . .
C24 N21 C21 124.0(7) . .
C24 N21 H21A 118.0 . .
C21 N21 H21A 118.0 . .
N22 C21 N23 121.2(8) . .
N22 C21 N21 116.4(7) . .
N23 C21 N21 122.5(8) . .
N23 C22 N25 127.0(8) . .
N23 C22 C23 130.2(8) . .
N25 C22 C23 102.8(8) . .
C21 N22 H22A 120.0 . .
C21 N22 H22B 120.0 . .
H22A N22 H22B 120.0 . .
C32 O22 C26 112.8(7) . .
N24 C23 C22 113.8(7) . .
N24 C23 C24 131.6(8) . .
C22 C23 C24 114.5(8) . .
C22 N23 C21 113.4(8) . .
C27 O23 C29 108.0(9) . .
C25 N24 C23 103.1(8) . .
O21 C24 N21 119.6(7) . .
O21 C24 C23 125.0(8) . .
N21 C24 C23 115.3(7) . .
C29 O24 C28 107.5(9) . .
N24 C25 N25 113.4(9) . .
N24 C25 H25A 123.3 . .
N25 C25 H25A 123.3 . .
C25 N25 C22 106.9(8) . .
C25 N25 C26 124.4(9) . .
C22 N25 C26 128.4(8) . .
C33 O25 Si2 120.7(7) . .
O22 C26 N25 108.6(7) . .
O22 C26 C27 106.5(8) . .
N25 C26 C27 114.8(8) . .
O22 C26 H26A 108.9 . .
N25 C26 H26A 108.9 . .
C27 C26 H26A 108.9 . .
O23 C27 C28 108.4(9) . .
O23 C27 C26 115.2(10) . .
C28 C27 C26 102.9(9) . .
O23 C27 H27A 110.0 . .
C28 C27 H27A 110.0 . .
C26 C27 H27A 110.0 . .
C27 C28 O24 97.2(8) . .
C27 C28 C32 106.9(9) . .
O24 C28 C32 110.3(9) . .
C27 C28 H28A 113.7 . .
O24 C28 H28A 113.7 . .
C32 C28 H28A 113.7 . .
O24 C29 O23 106.4(9) . .
O24 C29 C31 110.3(14) . .
O23 C29 C31 107.2(14) . .
O24 C29 C30 113.3(13) . .
O23 C29 C30 108.1(12) . .
C31 C29 C30 111.2(14) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O22 C32 C33 110.5(8) . .
O22 C32 C28 106.7(7) . .
C33 C32 C28 114.4(9) . .
O22 C32 H32A 108.4 . .
C33 C32 H32A 108.4 . .
C28 C32 H32A 108.4 . .
C32 C33 O25 113.3(9) . .
C32 C33 H33A 108.9 . .
O25 C33 H33A 108.9 . .
C32 C33 H33B 108.9 . .
O25 C33 H33B 108.9 . .
H33A C33 H33B 107.7 . .
Si2 C34 H34A 109.5 . .
Si2 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Si2 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
Si2 C35 H35A 109.5 . .
Si2 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
Si2 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C38 C36 C39 111.0(13) . .
C38 C36 C37 110.2(12) . .
C39 C36 C37 105.0(13) . .
C38 C36 Si2 111.7(9) . .
C39 C36 Si2 108.5(9) . .
C37 C36 Si2 110.4(10) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O45 Si3 C55 111.2(5) . .
O45 Si3 C54 108.9(5) . .
C55 Si3 C54 108.1(6) . .
O45 Si3 C56 104.3(5) . .
C55 Si3 C56 111.2(6) . .
C54 Si3 C56 113.1(6) . .
N43 C41 N42 120.5(8) . .
N43 C41 N41 122.6(8) . .
N42 C41 N41 116.8(8) . .
C44 N41 C41 125.3(7) . .
C44 N41 H41A 117.4 . .
C41 N41 H41A 117.4 . .
C44 O41 Ba2 130.1(5) . .
C43 C42 N43 127.5(8) . .
C43 C42 N45 108.2(7) . .
N43 C42 N45 124.2(7) . .
C41 N42 H42A 120.0 . .
C41 N42 H42B 120.0 . .
H42A N42 H42B 120.0 . .
C46 O42 C52 112.9(7) . .
C42 C43 C44 120.6(8) . .
C42 C43 N44 111.2(8) . .
C44 C43 N44 128.1(9) . .
C41 N43 C42 112.9(8) . .
C49 O43 C47 107.7(9) . .
O41 C44 N41 120.9(7) . .
O41 C44 C43 128.0(8) . .
N41 C44 C43 111.0(7) . .
C45 N44 C43 102.1(8) . .
C49 O44 C48 106.9(8) . .
N44 C45 N45 113.1(8) . .
N44 C45 H45A 123.4 . .
N45 C45 H45A 123.4 . .
C42 N45 C45 105.3(7) . .
C42 N45 C46 129.1(8) . .
C45 N45 C46 125.6(8) . .
C53 O45 Si3 119.9(6) . .
O42 C46 N45 109.1(8) . .
O42 C46 C47 106.5(8) . .
N45 C46 C47 112.7(8) . .
O42 C46 H46A 109.5 . .
N45 C46 H46A 109.5 . .
C47 C46 H46A 109.5 . .
O43 C47 C48 102.8(8) . .
O43 C47 C46 111.5(9) . .
C48 C47 C46 105.7(9) . .
O43 C47 H47A 112.1 . .
C48 C47 H47A 112.1 . .
C46 C47 H47A 112.1 . .
O44 C48 C52 109.4(9) . .
O44 C48 C47 105.4(9) . .
C52 C48 C47 105.4(9) . .
O44 C48 H48A 112.1 . .
C52 C48 H48A 112.1 . .
C47 C48 H48A 112.1 . .
O44 C49 O43 105.9(11) . .
O44 C49 C50 111.4(11) . .
O43 C49 C50 108.5(11) . .
O44 C49 C51 105.7(14) . .
O43 C49 C51 107.1(12) . .
C50 C49 C51 117.6(14) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O42 C52 C48 106.7(7) . .
O42 C52 C53 109.5(8) . .
C48 C52 C53 114.3(8) . .
O42 C52 H52A 108.7 . .
C48 C52 H52A 108.7 . .
C53 C52 H52A 108.7 . .
O45 C53 C52 111.2(8) . .
O45 C53 H53A 109.4 . .
C52 C53 H53A 109.4 . .
O45 C53 H53B 109.4 . .
C52 C53 H53B 109.4 . .
H53A C53 H53B 108.0 . .
Si3 C54 H54A 109.5 . .
Si3 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
Si3 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
Si3 C55 H55A 109.5 . .
Si3 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
Si3 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C58 C56 C59 109.0(12) . .
C58 C56 C57 108.2(12) . .
C59 C56 C57 108.5(11) . .
C58 C56 Si3 111.9(9) . .
C59 C56 Si3 112.9(9) . .
C57 C56 Si3 106.2(9) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C58 H58A 109.5 . .
C56 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C56 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C56 C59 H59A 109.5 . .
C56 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C56 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
O65 Si4 C74 106.3(13) . .
O65 Si4 C76 106(2) . .
C74 Si4 C76 119(2) . .
O65 Si4 C75 108.1(13) . .
C74 Si4 C75 111.1(16) . .
C76 Si4 C75 106(2) . .
C64 O61 Ba2 130.1(5) . .
C61 N61 C64 125.8(7) . .
C61 N61 H61A 117.1 . .
C64 N61 H61A 117.1 . .
N63 C61 N62 120.1(9) . .
N63 C61 N61 122.9(9) . .
N62 C61 N61 117.0(8) . .
C61 N62 H62A 120.0 . .
C61 N62 H62B 120.0 . .
H62A N62 H62B 120.0 . .
C72 O62 C66 142(4) . .
N63 C62 C63 128.3(8) . .
N63 C62 N65 126.8(8) . .
C63 C62 N65 104.9(8) . .
C69 O63 C67 104.8(8) . .
C62 C63 N64 111.6(7) . .
C62 C63 C64 117.9(8) . .
N64 C63 C64 130.4(8) . .
C61 N63 C62 112.8(8) . .
C65 N64 C63 102.3(8) . .
O61 C64 N61 120.5(7) . .
O61 C64 C63 127.4(8) . .
N61 C64 C63 112.1(7) . .
C69 O64 C68 109.7(10) . .
C65 N65 C62 105.1(8) . .
C65 N65 C66 124.3(9) . .
C62 N65 C66 130.6(9) . .
N64 C65 N65 116.1(9) . .
N64 C65 H65A 122.0 . .
N65 C65 H65A 122.0 . .
C73A O65 C73 70.6(17) . .
C73A O65 Si4 120.9(13) . .
C73 O65 Si4 117.2(15) . .
N65 C66 C67 116.0(10) . .
N65 C66 O62 107.0(9) . .
C67 C66 O62 94.2(11) . .
N65 C66 H66A 112.7 . .
C67 C66 H66A 112.7 . .
O62 C66 H66A 112.7 . .
O63 C67 C66 106.4(9) . .
O63 C67 C68 105.0(8) . .
C66 C67 C68 108.7(12) . .
O63 C67 H67A 112.1 . .
C66 C67 H67A 112.1 . .
C68 C67 H67A 112.1 . .
O64 C68 C67 102.9(11) . .
O64 C68 C72 95(2) . .
C67 C68 C72 107(2) . .
O64 C68 H68A 116.4 . .
C67 C68 H68A 116.4 . .
C72 C68 H68A 116.4 . .
O64 C69 O63 101.8(10) . .
O64 C69 C70 114.5(16) . .
O63 C69 C70 111.1(13) . .
O64 C69 C71 108.3(13) . .
O63 C69 C71 107.0(11) . .
C70 C69 C71 113.4(14) . .
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 . .
O62 C72 C73 71(4) . .
O62 C72 C68 83(4) . .
C73 C72 C68 104(4) . .
O62 C72 C73A 100(5) . .
C73 C72 C73A 48(2) . .
C68 C72 C73A 72(3) . .
O62 C72 H72A 126.3 . .
C73 C72 H72A 126.3 . .
C68 C72 H72A 126.3 . .
C73A C72 H72A 129.5 . .
O65 C73A C72 87(2) . .
O65 C73A H73A 114.1 . .
C72 C73A H73A 114.1 . .
O65 C73A H73B 114.1 . .
C72 C73A H73B 114.1 . .
H73A C73A H73B 111.3 . .
O65 C73 C72 92(3) . .
O65 C73 H73C 113.3 . .
C72 C73 H73C 113.3 . .
O65 C73 H73D 113.3 . .
C72 C73 H73D 113.3 . .
H73C C73 H73D 110.7 . .
Si4 C74 H74A 109.5 . .
Si4 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
Si4 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
Si4 C75 H75A 109.5 . .
Si4 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
Si4 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C77 C76 C79 124(5) . .
C77 C76 Si4 104(4) . .
C79 C76 Si4 107(4) . .
C77 C76 C78 116(4) . .
C79 C76 C78 95(4) . .
Si4 C76 C78 108(4) . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C76 C78 H78A 109.5 . .
C76 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C76 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C76 C79 H79A 109.5 . .
C76 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C76 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
O101 C101 C106 121.9(13) . .
O101 C101 C102 126.3(11) . .
C106 C101 C102 111.8(10) . .
O102 N102 O103 122.5(11) . .
O102 N102 C102 117.6(11) . .
O103 N102 C102 119.9(12) . .
C103 C102 C101 125.0(11) . .
C103 C102 N102 115.7(12) . .
C101 C102 N102 119.2(11) . .
C102 C103 C104 119.7(14) . .
C102 C103 H10D 120.1 . .
C104 C103 H10D 120.1 . .
C105 C104 C103 118.9(12) . .
C105 C104 N104 119.1(15) . .
C103 C104 N104 122.0(16) . .
O104 N104 O105 125.2(16) . .
O104 N104 C104 119(2) . .
O105 N104 C104 114.5(18) . .
C104 C105 C106 120.8(12) . .
C104 C105 H10F 119.6 . .
C106 C105 H10F 119.6 . .
O107 N105 O106 119.1(15) . .
O107 N105 C106 123.8(16) . .
O106 N105 C106 117.1(11) . .
C105 C106 C101 123.6(14) . .
C105 C106 N105 117.3(11) . .
C101 C106 N105 119.0(11) . .
N111 C111 C112 178(5) . .
N111 C111 C111 134(3) . 4_565
C112 C111 C111 45.7(7) . 4_565
N111 C111 C111 135(3) . 3_655
C112 C111 C111 45.7(7) . 3_655
C111 C111 C111 90.000(4) 4_565 3_655
C111 C112 H11D 109.5 . .
C111 C112 H11E 109.5 . .
H11D C112 H11E 109.5 . .
C111 C112 H11F 109.5 . .
H11D C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C121 N121 O181 124(4) . .
C122 C121 N121 148(5) . .
C121 C122 H12E 109.5 . .
C121 C122 H12F 109.5 . .
H12E C122 H12F 109.5 . .
C121 C122 H12G 109.5 . .
H12E C122 H12G 109.5 . .
H12F C122 H12G 109.5 . .
C181 C182 H18D 109.5 . .
C181 C182 H18E 109.5 . .
H18D C182 H18E 109.5 . .
C181 C182 H18F 109.5 . .
H18D C182 H18F 109.5 . .
H18E C182 H18F 109.5 . .
H20A C202 H20B 109.5 . .
H20A C202 H20C 109.5 . .
H20B C202 H20C 109.5 . .
C132 C131 N131 156(5) . .
C131 C132 H13F 109.5 . .
C131 C132 H13G 109.5 . .
H13F C132 H13G 109.5 . .
C131 C132 H13H 109.5 . .
H13F C132 H13H 109.5 . .
H13G C132 H13H 109.5 . .
N141 C141 C142 172(4) . .
C141 C142 H14C 109.5 . .
C141 C142 H14D 109.5 . .
H14C C142 H14D 109.5 . .
C141 C142 H14E 109.5 . .
H14C C142 H14E 109.5 . .
H14D C142 H14E 109.5 . .
N151 C151 C152 158(4) . .
N151 C151 O151 101(4) . .
C152 C151 O151 95(4) . .
C151 C152 H15A 109.5 . .
C151 C152 H15B 109.5 . .
H15A C152 H15B 109.5 . .
C151 C152 H15C 109.5 . .
H15A C152 H15C 109.5 . .
H15B C152 H15C 109.5 . .
C161 N161 C161 84.9(18) 4_565 .
C161 N161 C161 84.9(18) 4_565 2_665
C161 N161 C161 145(6) . 2_665
C161 N161 C161 145(6) 4_565 3_655
C161 N161 C161 84.9(18) . 3_655
C161 N161 C161 84.9(18) 2_665 3_655
N161 C161 C162 154(5) . .
N161 C161 C161 47.5(9) . 4_565
C162 C161 C161 137(7) . 4_565
N161 C161 C161 47.5(9) . 3_655
C162 C161 C161 110(6) . 3_655
C161 C161 C161 90.00(2) 4_565 3_655
C161 C162 H16A 109.5 . .
C161 C162 H16B 109.5 . .
H16A C162 H16B 109.5 . .
C161 C162 H16C 109.5 . .
H16A C162 H16C 109.5 . .
H16B C162 H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O21 2.745(6) 3_655
Ba1 O21 2.745(6) 2_665
Ba1 O21 2.745(6) .
Ba1 O21 2.745(6) 4_565
Ba1 O1 2.746(5) 3_655
Ba1 O1 2.746(5) 2_665
Ba1 O1 2.746(5) .
Ba1 O1 2.746(5) 4_565
Ba2 O41 2.718(6) .
Ba2 O41 2.718(6) 4_565
Ba2 O41 2.718(6) 3_655
Ba2 O41 2.718(6) 2_665
Ba2 O61 2.749(6) 3_655
Ba2 O61 2.749(6) 4_565
Ba2 O61 2.749(6) .
Ba2 O61 2.749(6) 2_665
C1 N3 1.315(12) .
C1 N2 1.337(12) .
C1 N1 1.399(12) .
N1 C4 1.388(11) .
N1 H1A 0.8800 .
O1 C4 1.261(10) .
C2 N3 1.320(12) .
C2 C3 1.364(12) .
C2 N5 1.390(12) .
N2 H2A 0.8800 .
N2 H2B 0.8800 .
O2 C12 1.425(14) .
O2 C6 1.437(14) .
C3 C4 1.390(12) .
C3 N4 1.412(12) .
O3 C9 1.423(14) .
O3 C7 1.426(12) .
N4 C5 1.325(12) .
O4 C9 1.429(14) .
O4 C8 1.457(14) .
C5 N5 1.404(13) .
C5 H5A 0.9500 .
N5 C6 1.467(13) .
O5 C13 1.422(15) .
O5 Si1 1.565(10) .
C6 C7 1.524(15) .
C6 H6A 1.0000 .
C7 C8 1.530(15) .
C7 H7A 1.0000 .
C8 C12 1.496(17) .
C8 H8A 1.0000 .
C9 C10 1.470(18) .
C9 C11 1.473(17) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.464(16) .
C12 H12A 1.0000 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
Si1 C16 1.62(3) .
Si1 C14 1.82(3) .
Si1 C15 1.876(19) .
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 1.59(3) .
C16 C18 1.66(5) .
C16 C19 1.84(3) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
Si2 O25 1.691(8) .
Si2 C34 1.801(16) .
Si2 C35 1.820(16) .
Si2 C36 1.880(14) .
O21 C24 1.274(10) .
N21 C24 1.365(11) .
N21 C21 1.391(11) .
N21 H21A 0.8800 .
C21 N22 1.320(12) .
C21 N23 1.327(11) .
C22 N23 1.319(11) .
C22 N25 1.389(12) .
C22 C23 1.406(12) .
N22 H22A 0.8800 .
N22 H22B 0.8800 .
O22 C32 1.404(12) .
O22 C26 1.416(11) .
C23 N24 1.354(12) .
C23 C24 1.430(12) .
O23 C27 1.374(12) .
O23 C29 1.438(15) .
N24 C25 1.329(13) .
O24 C29 1.358(17) .
O24 C28 1.514(14) .
C25 N25 1.377(13) .
C25 H25A 0.9500 .
N25 C26 1.428(13) .
O25 C33 1.456(14) .
C26 C27 1.569(16) .
C26 H26A 1.0000 .
C27 C28 1.497(15) .
C27 H27A 1.0000 .
C28 C32 1.528(13) .
C28 H28A 1.0000 .
C29 C31 1.49(2) .
C29 C30 1.52(2) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.454(14) .
C32 H32A 1.0000 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C38 1.50(2) .
C36 C39 1.555(19) .
C36 C37 1.588(17) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
Si3 O45 1.668(7) .
Si3 C55 1.828(12) .
Si3 C54 1.833(13) .
Si3 C56 1.880(13) .
C41 N43 1.304(11) .
C41 N42 1.331(11) .
C41 N41 1.378(11) .
N41 C44 1.346(10) .
N41 H41A 0.8800 .
O41 C44 1.253(9) .
C42 C43 1.319(13) .
C42 N43 1.338(11) .
C42 N45 1.364(11) .
N42 H42A 0.8800 .
N42 H42B 0.8800 .
O42 C46 1.384(11) .
O42 C52 1.442(11) .
C43 C44 1.410(12) .
C43 N44 1.440(11) .
O43 C49 1.426(13) .
O43 C47 1.433(12) .
N44 C45 1.321(12) .
O44 C49 1.369(18) .
O44 C48 1.375(13) .
C45 N45 1.397(12) .
C45 H45A 0.9500 .
N45 C46 1.454(12) .
O45 C53 1.442(13) .
C46 C47 1.528(15) .
C46 H46A 1.0000 .
C47 C48 1.507(14) .
C47 H47A 1.0000 .
C48 C52 1.499(15) .
C48 H48A 1.0000 .
C49 C50 1.530(19) .
C49 C51 1.536(17) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.553(14) .
C52 H52A 1.0000 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C58 1.494(19) .
C56 C59 1.510(17) .
C56 C57 1.545(17) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
Si4 O65 1.675(12) .
Si4 C74 1.74(3) .
Si4 C76 1.84(6) .
Si4 C75 2.06(4) .
O61 C64 1.252(10) .
N61 C61 1.353(11) .
N61 C64 1.380(11) .
N61 H61A 0.8800 .
C61 N63 1.317(11) .
C61 N62 1.339(12) .
N62 H62A 0.8800 .
N62 H62B 0.8800 .
O62 C72 1.19(7) .
O62 C66 1.64(2) .
C62 N63 1.345(12) .
C62 C63 1.376(12) .
C62 N65 1.391(12) .
O63 C69 1.443(13) .
O63 C67 1.446(12) .
C63 N64 1.390(12) .
C63 C64 1.413(12) .
N64 C65 1.301(13) .
O64 C69 1.421(19) .
O64 C68 1.439(18) .
N65 C65 1.347(13) .
N65 C66 1.468(13) .
C65 H65A 0.9500 .
O65 C73A 1.27(2) .
O65 C73 1.42(3) .
C66 C67 1.471(16) .
C66 H66A 1.0000 .
C67 C68 1.512(17) .
C67 H67A 1.0000 .
C68 C72 1.93(7) .
C68 H68A 1.0000 .
C69 C70 1.51(2) .
C69 C71 1.513(18) .
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 C73 1.80(7) .
C72 C73A 2.01(7) .
C72 H72A 1.0000 .
C73A H73A 0.9900 .
C73A H73B 0.9900 .
C73 H73C 0.9900 .
C73 H73D 0.9900 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 C77 1.46(6) .
C76 C79 1.58(3) .
C76 C78 1.84(7) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
O101 C101 1.273(12) .
C101 C106 1.432(16) .
C101 C102 1.440(18) .
O103 N102 1.252(13) .
O102 N102 1.217(13) .
N102 C102 1.463(15) .
C102 C103 1.337(18) .
O105 N104 1.27(2) .
C103 C104 1.410(18) .
C103 H10D 0.9500 .
O104 N104 1.24(2) .
C104 C105 1.36(2) .
C104 N104 1.439(19) .
C105 C106 1.368(18) .
C105 H10F 0.9500 .
N105 O107 1.159(14) .
N105 O106 1.216(16) .
N105 C106 1.461(18) .
N111 C111 1.148(15) .
C111 C112 1.427(15) .
C111 C111 2.00(2) 4_565
C111 C111 2.00(2) 3_655
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
N121 C121 1.35(6) .
N121 O181 1.77(6) .
C121 C122 1.29(6) .
C122 H12E 0.9800 .
C122 H12F 0.9800 .
C122 H12G 0.9800 .
C181 C182 1.412(19) .
C182 H18D 0.9800 .
C182 H18E 0.9800 .
C182 H18F 0.9800 .
C202 H20A 0.9800 .
C202 H20B 0.9800 .
C202 H20C 0.9800 .
N131 C131 1.41(5) .
C131 C132 1.05(5) .
C132 H13F 0.9800 .
C132 H13G 0.9800 .
C132 H13H 0.9800 .
N141 C141 1.18(4) .
C141 C142 1.55(6) .
C142 H14C 0.9800 .
C142 H14D 0.9800 .
C142 H14E 0.9800 .
N151 C151 1.244(17) .
C151 C152 1.388(17) .
C151 O151 1.79(8) .
C152 H15A 0.9800 .
C152 H15B 0.9800 .
C152 H15C 0.9800 .
N161 C161 1.256(18) 4_565
N161 C161 1.256(19) .
N161 C161 1.256(18) 2_665
N161 C161 1.256(18) 3_655
C161 C162 1.418(19) .
C161 C161 1.70(4) 4_565
C161 C161 1.70(4) 3_655
C162 H16A 0.9800 .
C162 H16B 0.9800 .
C162 H16C 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
N1 H1A O1 0.88 2.06 2.908(9) 160.6 3_655
N2 H2A O25 0.88 2.16 3.014(12) 163.5 .
N2 H2B N4 0.88 2.02 2.887(11) 167.5 3_655
N21 H21A O21 0.88 2.05 2.901(9) 162.9 3_655
N22 H22A O101 0.88 2.27 3.005(11) 141.0 .
N22 H22A O103 0.88 2.44 3.171(13) 140.3 .
N22 H22B N24 0.88 2.03 2.893(12) 167.4 3_655
N41 H41A O41 0.88 2.07 2.918(9) 161.8 4_565
N42 H42A O101 0.88 2.22 2.948(12) 139.4 .
N42 H42A O106 0.88 2.30 3.063(14) 144.4 .
N42 H42B N44 0.88 2.04 2.904(11) 167.4 4_565
N61 H61A O61 0.88 2.05 2.894(9) 160.0 4_565
N62 H62A O45 0.88 2.26 2.981(10) 139.0 .
N62 H62B N64 0.88 1.99 2.854(11) 166.7 4_565
