#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:55:00 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180202 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/96/7109649.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_7109649
loop_
_publ_author_name
'Timothee J. N. Kenla'
'Michel D. Kongue Tatong'
'Ferdinand Mouafo Talontsi'
'Birger Dittrich'
'Holm Frauendorf'
'Hartmut Laatsch'
_publ_section_title
;
 Si-enterobactin from the endophytic Streptomyces sp. KT-S1-B5 -- a
 potential silicon transporter in Nature?
;
_journal_name_full               Chem.Commun.
_journal_page_first              7641
_journal_paper_doi               10.1039/c3cc44437f
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_compound_source        'Isolated natural product'
_chemical_formula_moiety         'C32 H28 N3 Na2 O18 Si'
_chemical_formula_sum            'C32 H28 N3 Na2 O18 Si'
_chemical_formula_weight         816.64
_chemical_name_common            'Complex between enterobactin and silicon'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 106.713(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2372(18)
_cell_length_b                   9.8524(15)
_cell_length_c                   15.840(3)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.1
_cell_measurement_theta_min      4.1075
_cell_volume                     1679.6(5)
_computing_cell_refinement       'SAINT V7.61A (Bruker AXS, 2008)'
_computing_data_collection       'Apex2 v2009.11-0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.61A (Bruker AXS, 2008)'
_computing_publication_material  'enCIFer 1.4, CCDC, 2011'
_computing_structure_refinement  'SHELXL-12 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.6020
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 6000 Diffractometer'
_diffrn_orient_matrix_UB_11      2.2650883e-02
_diffrn_orient_matrix_UB_12      9.8435007e-02
_diffrn_orient_matrix_UB_13      4.8580267e-03
_diffrn_orient_matrix_UB_21      -2.3300067e-02
_diffrn_orient_matrix_UB_22      6.7767682e-03
_diffrn_orient_matrix_UB_23      -6.5723985e-02
_diffrn_orient_matrix_UB_31      -8.7047696e-02
_diffrn_orient_matrix_UB_32      2.3800062e-02
_diffrn_orient_matrix_UB_33      -1.3783025e-03
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33667
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.331
_diffrn_reflns_theta_min         2.913
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS version 2008/2, multi-scan. (G. M. Sheldrick, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.6148
_exptl_crystal_description       cube
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 2609 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.018(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         6168
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0504P)²+0.4447P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                5913
_reflns_number_total             6167
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc44437f.txt
_cod_data_source_block           enterobactin
_cod_database_code               7109649
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.04270(7) 0.42002(8) 0.26995(5) 0.02024(15) Uani 1 1 d . . . . .
Na1 Na 0.40019(10) 0.06217(12) 0.20918(7) 0.0277(3) Uani 1 1 d . . . . .
Na2 Na 0.23005(10) 0.17705(11) 0.35466(7) 0.0236(2) Uani 1 1 d . . . . .
O1 O -0.44684(19) 0.8897(2) 0.24672(14) 0.0303(5) Uani 1 1 d . . . . .
N1 N -0.2163(2) 0.6575(2) 0.37138(15) 0.0214(5) Uani 1 1 d . . . . .
H1N H -0.1816 0.6263 0.3321 0.026 Uiso 1 1 calc R U . . .
C1 C -0.2785(2) 0.7862(3) 0.35580(17) 0.0224(5) Uani 1 1 d . . . . .
H1 H -0.3270 0.7939 0.3995 0.027 Uiso 1 1 calc R U . . .
O2 O -0.10573(17) 0.89517(19) 0.31734(12) 0.0228(4) Uani 1 1 d . . . . .
C2 C -0.3719(2) 0.7995(3) 0.26478(18) 0.0230(5) Uani 1 1 d . . . . .
O3 O -0.25747(18) 0.6191(2) 0.50127(12) 0.0238(4) Uani 1 1 d . . . . .
C3 C -0.1871(3) 0.9039(3) 0.37399(18) 0.0237(5) Uani 1 1 d . . . . .
H3A H -0.2333 0.9908 0.3632 0.028 Uiso 1 1 calc R U . . .
H3B H -0.1367 0.9019 0.4365 0.028 Uiso 1 1 calc R U . . .
O4 O -0.03776(17) 0.50288(19) 0.33710(12) 0.0195(4) Uani 1 1 d . . . . .
C4 C -0.2090(2) 0.5824(3) 0.44378(16) 0.0196(5) Uani 1 1 d . . . . .
O5 O 0.01352(17) 0.26277(19) 0.31685(12) 0.0217(4) Uani 1 1 d . . . . .
C5 C -0.1463(2) 0.4495(3) 0.44644(17) 0.0206(5) Uani 1 1 d . . . . .
C6 C -0.1664(3) 0.3479(3) 0.50318(18) 0.0249(6) Uani 1 1 d . . . . .
H6 H -0.2124 0.3686 0.5433 0.030 Uiso 1 1 calc R U . . .
C7 C -0.1201(3) 0.2189(3) 0.50133(19) 0.0271(6) Uani 1 1 d . . . . .
H7 H -0.1310 0.1526 0.5420 0.032 Uiso 1 1 calc R U . . .
C8 C -0.0568(2) 0.1847(3) 0.43949(18) 0.0235(5) Uani 1 1 d . . . . .
H8 H -0.0265 0.0952 0.4372 0.028 Uiso 1 1 calc R U . . .
C9 C -0.0395(2) 0.2824(3) 0.38268(17) 0.0207(5) Uani 1 1 d . . . . .
C10 C -0.0757(2) 0.4162(3) 0.39007(16) 0.0194(5) Uani 1 1 d . . . . .
O11A O -0.3744(10) 0.9256(13) 0.0405(12) 0.057(5) Uani 0.276(15) 1 d . . P A 1
O11B O -0.3517(3) 0.8991(3) -0.0108(3) 0.0327(15) Uani 0.724(15) 1 d . . P A 2
N11 N -0.2952(2) 0.5645(3) 0.07098(16) 0.0292(5) Uani 1 1 d . . . . .
H11N H -0.2500 0.5482 0.1254 0.035 Uiso 1 1 calc R U . . .
C11 C -0.3760(3) 0.6823(3) 0.0532(2) 0.0324(7) Uani 1 1 d . . . . .
H11 H -0.4392 0.6662 -0.0049 0.039 Uiso 1 1 calc R U . . .
O12 O -0.3589(2) 0.7034(2) 0.20907(13) 0.0308(5) Uani 1 1 d . . . . .
C12 C -0.3076(3) 0.8131(4) 0.0441(2) 0.0377(7) Uani 1 1 d . . . . .
O13 O -0.3592(2) 0.4890(3) -0.06934(14) 0.0409(6) Uani 1 1 d . . . . .
C13 C -0.4470(3) 0.7005(3) 0.1209(2) 0.0344(7) Uani 1 1 d . . . . .
H13A H -0.4947 0.7864 0.1096 0.041 Uiso 1 1 calc R U . . .
H13B H -0.5063 0.6247 0.1164 0.041 Uiso 1 1 calc R U . . .
O14 O -0.09717(18) 0.43760(19) 0.18179(12) 0.0227(4) Uani 1 1 d . . . . .
C14 C -0.2877(3) 0.4793(3) 0.00602(19) 0.0289(6) Uani 1 1 d . . . . .
O15 O 0.10115(19) 0.3202(2) 0.19571(13) 0.0276(4) Uani 1 1 d . . . . .
C15 C -0.1859(3) 0.3771(3) 0.02736(19) 0.0285(6) Uani 1 1 d . . . . .
C16 C -0.1717(3) 0.2901(3) -0.0404(2) 0.0351(7) Uani 1 1 d . . . . .
H16 H -0.2346 0.2881 -0.0953 0.042 Uiso 1 1 calc R U . . .
C17 C -0.0691(4) 0.2090(3) -0.0283(2) 0.0381(8) Uani 1 1 d . . . . .
H17 H -0.0636 0.1483 -0.0737 0.046 Uiso 1 1 calc R U . . .
C18 C 0.0275(3) 0.2147(3) 0.0503(2) 0.0331(7) Uani 1 1 d . . . . .
H18 H 0.1006 0.1620 0.0575 0.040 Uiso 1 1 calc R U . . .
C19 C 0.0150(3) 0.2980(3) 0.11717(19) 0.0272(6) Uani 1 1 d . . . . .
C20 C -0.0949(3) 0.3722(3) 0.10807(18) 0.0243(6) Uani 1 1 d . . . . .
O21 O -0.2169(2) 1.0547(2) 0.22702(15) 0.0342(5) Uani 1 1 d . . . . .
N21 N 0.0490(2) 0.8542(2) 0.22189(15) 0.0221(5) Uani 1 1 d . . . . .
H21N H 0.0222 0.7698 0.2177 0.027 Uiso 1 1 calc R U . . .
C21 C -0.0413(3) 0.9612(3) 0.19122(18) 0.0226(6) Uani 1 1 d . . . . .
H21 H 0.0049 1.0486 0.1942 0.027 Uiso 1 1 calc R U . . .
O22 O -0.1916(2) 0.8171(2) 0.09583(14) 0.0307(5) Uani 1 1 d . . . . .
C22 C -0.1313(2) 0.9767(3) 0.24722(18) 0.0228(6) Uani 1 1 d . . . . .
O23 O 0.21803(18) 0.9916(2) 0.25836(13) 0.0248(4) Uani 1 1 d . . . . .
C23 C -0.1201(3) 0.9407(3) 0.09643(19) 0.0278(6) Uani 1 1 d . . . . .
H23A H -0.1763 1.0191 0.0764 0.033 Uiso 1 1 calc R U . . .
H23B H -0.0665 0.9310 0.0569 0.033 Uiso 1 1 calc R U . . .
O24 O 0.08612(17) 0.58498(19) 0.24128(12) 0.0218(4) Uani 1 1 d . . . . .
C24 C 0.1708(3) 0.8762(3) 0.25624(17) 0.0213(5) Uani 1 1 d . . . . .
O25 O 0.19488(17) 0.4104(2) 0.34660(13) 0.0251(4) Uani 1 1 d . . . . .
C25 C 0.2467(3) 0.7566(3) 0.29684(18) 0.0225(5) Uani 1 1 d . . . . .
C26 C 0.3684(3) 0.7781(3) 0.3517(2) 0.0279(6) Uani 1 1 d . . . . .
H26 H 0.4047 0.8657 0.3546 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4355(3) 0.6735(3) 0.4012(2) 0.0324(7) Uani 1 1 d . . . . .
H27 H 0.5191 0.6888 0.4351 0.039 Uiso 1 1 calc R U . . .
C28 C 0.3823(3) 0.5451(3) 0.4021(2) 0.0309(6) Uani 1 1 d . . . . .
H28 H 0.4276 0.4744 0.4381 0.037 Uiso 1 1 calc R U . . .
C29 C 0.2626(3) 0.5237(3) 0.34942(19) 0.0244(6) Uani 1 1 d . . . . .
C30 C 0.1976(2) 0.6259(3) 0.29281(18) 0.0213(5) Uani 1 1 d . . . . .
O1M_2 O 0.5631(4) 0.1876(5) 0.1767(3) 0.0365(10) Uani 0.5 1 d . U P B 1
C1M_2 C 0.6159(8) 0.3150(10) 0.1799(9) 0.060(3) Uani 0.5 1 d . U P B 1
H21M_2 H 0.6250 0.3378 0.1219 0.090 Uiso 0.5 1 calc R U P B 1
H22M_2 H 0.6977 0.3152 0.2237 0.090 Uiso 0.5 1 calc R U P B 1
H23M_2 H 0.5623 0.3822 0.1964 0.090 Uiso 0.5 1 calc R U P B 1
O2M_2 O 0.5916(5) 0.2049(6) 0.2567(4) 0.0509(13) Uani 0.5 1 d . U P B 2
C2M_2 C 0.6216(9) 0.3328(10) 0.2334(7) 0.052(2) Uani 0.5 1 d . U P B 2
H24M_2 H 0.5815 0.3477 0.1704 0.078 Uiso 0.5 1 calc R U P B 2
H25M_2 H 0.7119 0.3402 0.2454 0.078 Uiso 0.5 1 calc R U P B 2
H26M_2 H 0.5925 0.4013 0.2677 0.078 Uiso 0.5 1 calc R U P B 2
O3M_3 O 0.4412(3) 0.1888(4) 0.3536(3) 0.0853(12) Uani 1 1 d . U . C -1
C3M_3 C 0.5585(8) 0.2116(10) 0.3881(6) 0.082(2) Uani 0.6666 1 d . U P C -1
H31M_3 H 0.5695 0.2907 0.4271 0.122 Uiso 0.6666 1 calc R U P C -1
H32M_3 H 0.5974 0.2292 0.3412 0.122 Uiso 0.6666 1 calc R U P C -1
H33M_3 H 0.5974 0.1320 0.4221 0.122 Uiso 0.6666 1 calc R U P C -1
O4M_4 O 0.3280(3) 0.2926(4) 0.1814(2) 0.0631(8) Uani 1 1 d D U . . .
H4M_4 H 0.2572 0.2801 0.1880 0.15(3) Uiso 1 1 calc R . . . .
C4M_4 C 0.3453(14) 0.4333(6) 0.1686(14) 0.087(5) Uani 0.3333 1 d D U P . .
H41M_4 H 0.3621 0.4808 0.2252 0.131 Uiso 0.3333 1 calc R U P . .
H42M_4 H 0.2700 0.4706 0.1273 0.131 Uiso 0.3333 1 calc R U P . .
H43M_4 H 0.4157 0.4455 0.1445 0.131 Uiso 0.3333 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
O4 Si1 O14 86.48(9) . .
O4 Si1 O5 87.92(9) . .
O14 Si1 O5 100.57(9) . .
O4 Si1 O25 99.73(9) . .
O14 Si1 O25 171.34(10) . .
O5 Si1 O25 85.77(9) . .
O4 Si1 O24 87.57(9) . .
O14 Si1 O24 87.50(9) . .
O5 Si1 O24 170.49(10) . .
O25 Si1 O24 86.75(9) . .
O4 Si1 O15 170.62(10) . .
O14 Si1 O15 86.93(9) . .
O5 Si1 O15 86.72(9) . .
O25 Si1 O15 87.56(10) . .
O24 Si1 O15 98.81(9) . .
O4 Si1 Na2 118.44(7) . .
O14 Si1 Na2 136.23(7) . .
O5 Si1 Na2 50.07(7) . .
O25 Si1 Na2 45.21(7) . .
O24 Si1 Na2 125.98(7) . .
O15 Si1 Na2 63.05(7) . .
O13 Na1 O1 86.89(9) 2_545 1_645
O13 Na1 O1M_2 84.63(15) 2_545 .
O1 Na1 O1M_2 83.06(12) 1_645 .
O13 Na1 O4M_4 99.17(11) 2_545 .
O1 Na1 O4M_4 154.74(10) 1_645 .
O1M_2 Na1 O4M_4 73.22(13) . .
O13 Na1 O23 105.36(10) 2_545 1_545
O1 Na1 O23 108.89(8) 1_645 1_545
O1M_2 Na1 O23 164.51(14) . 1_545
O4M_4 Na1 O23 93.22(9) . 1_545
O13 Na1 O2M_2 113.10(16) 2_545 .
O1 Na1 O2M_2 80.10(14) 1_645 .
O4M_4 Na1 O2M_2 74.95(15) . .
O23 Na1 O2M_2 141.00(15) 1_545 .
O13 Na1 O3M_3 169.13(14) 2_545 .
O1 Na1 O3M_3 101.33(12) 1_645 .
O1M_2 Na1 O3M_3 89.28(16) . .
O4M_4 Na1 O3M_3 70.39(15) . .
O23 Na1 O3M_3 78.89(9) 1_545 .
O13 Na1 Na2 137.79(8) 2_545 .
O1 Na1 Na2 123.33(7) 1_645 .
O1M_2 Na1 Na2 124.12(13) . .
O4M_4 Na1 Na2 66.72(8) . .
O23 Na1 Na2 41.10(5) 1_545 .
O2M_2 Na1 Na2 101.61(14) . .
O3M_3 Na1 Na2 41.67(7) . .
O3 Na2 O25 105.85(8) 2_546 .
O3 Na2 O23 114.73(8) 2_546 1_545
O25 Na2 O23 138.73(9) . 1_545
O3 Na2 O3M_3 99.84(13) 2_546 .
O25 Na2 O3M_3 96.04(12) . .
O23 Na2 O3M_3 84.54(10) 1_545 .
O3 Na2 O5 99.63(7) 2_546 .
O25 Na2 O5 60.77(6) . .
O23 Na2 O5 103.75(8) 1_545 .
O3M_3 Na2 O5 153.14(14) . .
O3 Na2 O15 151.98(8) 2_546 .
O25 Na2 O15 55.62(7) . .
O23 Na2 O15 83.88(7) 1_545 .
O3M_3 Na2 O15 102.77(14) . .
O5 Na2 O15 53.96(6) . .
O3 Na2 Si1 119.12(6) 2_546 .
O25 Na2 Si1 33.09(5) . .
O23 Na2 Si1 113.45(6) 1_545 .
O3M_3 Na2 Si1 119.67(13) . .
O5 Na2 Si1 33.57(5) . .
O15 Na2 Si1 33.69(4) . .
O3 Na2 Na1 128.39(7) 2_546 .
O25 Na2 Na1 113.00(6) . .
O23 Na2 Na1 43.93(5) 1_545 .
O3M_3 Na2 Na1 44.91(8) . .
O5 Na2 Na1 128.41(6) . .
O15 Na2 Na1 79.61(5) . .
Si1 Na2 Na1 111.96(4) . .
C2 O1 Na1 178.1(2) . 1_465
C4 N1 C1 122.6(2) . .
N1 C1 C3 111.9(2) . .
N1 C1 C2 114.0(2) . .
C3 C1 C2 110.9(2) . .
C22 O2 C3 117.0(2) . .
O1 C2 O12 124.9(3) . .
O1 C2 C1 122.2(3) . .
O12 C2 C1 112.9(2) . .
C4 O3 Na2 147.50(17) . 2_556
O2 C3 C1 110.3(2) . .
C10 O4 Si1 112.74(16) . .
O3 C4 N1 122.1(2) . .
O3 C4 C5 122.8(2) . .
N1 C4 C5 114.9(2) . .
C9 O5 Si1 111.70(16) . .
C9 O5 Na2 118.72(15) . .
Si1 O5 Na2 96.37(8) . .
C10 C5 C6 117.8(2) . .
C10 C5 C4 122.9(2) . .
C6 C5 C4 119.0(2) . .
C7 C6 C5 120.9(3) . .
C6 C7 C8 120.4(3) . .
C9 C8 C7 119.0(3) . .
O5 C9 C8 125.6(3) . .
O5 C9 C10 113.7(2) . .
C8 C9 C10 120.6(2) . .
O4 C10 C5 126.1(2) . .
O4 C10 C9 113.3(2) . .
C5 C10 C9 120.7(2) . .
C14 N11 C11 121.5(2) . .
N11 C11 C13 112.6(3) . .
N11 C11 C12 112.9(3) . .
C13 C11 C12 110.3(3) . .
C2 O12 C13 118.3(2) . .
O11B C12 O22 123.3(3) . .
O22 C12 O11A 116.4(6) . .
O11B C12 C11 122.9(3) . .
O22 C12 C11 113.5(3) . .
O11A C12 C11 114.4(6) . .
C14 O13 Na1 150.3(2) . 2
O12 C13 C11 109.1(2) . .
C20 O14 Si1 113.71(18) . .
O13 C14 N11 121.5(3) . .
O13 C14 C15 121.0(3) . .
N11 C14 C15 117.4(3) . .
C19 O15 Si1 112.95(18) . .
C19 O15 Na2 140.20(17) . .
Si1 O15 Na2 83.26(8) . .
C20 C15 C16 117.6(3) . .
C20 C15 C14 123.1(3) . .
C16 C15 C14 118.9(3) . .
C17 C16 C15 121.3(3) . .
C16 C17 C18 120.5(3) . .
C19 C18 C17 118.9(3) . .
O15 C19 C18 126.7(3) . .
O15 C19 C20 112.6(2) . .
C18 C19 C20 120.7(3) . .
O14 C20 C15 126.3(3) . .
O14 C20 C19 113.3(3) . .
C15 C20 C19 120.3(3) . .
C24 N21 C21 123.7(2) . .
N21 C21 C23 112.8(2) . .
N21 C21 C22 113.2(2) . .
C23 C21 C22 106.9(2) . .
C12 O22 C23 118.1(2) . .
O21 C22 O2 124.9(3) . .
O21 C22 C21 121.4(2) . .
O2 C22 C21 113.7(2) . .
C24 O23 Na2 131.76(17) . 1_565
C24 O23 Na1 128.78(17) . 1_565
Na2 O23 Na1 94.97(8) 1_565 1_565
O22 C23 C21 106.3(2) . .
C30 O24 Si1 113.07(17) . .
O23 C24 N21 122.4(2) . .
O23 C24 C25 121.5(3) . .
N21 C24 C25 116.1(2) . .
C29 O25 Si1 113.54(17) . .
C29 O25 Na2 137.04(16) . .
Si1 O25 Na2 101.70(10) . .
C30 C25 C26 117.9(3) . .
C30 C25 C24 122.8(2) . .
C26 C25 C24 118.8(2) . .
C27 C26 C25 120.9(3) . .
C26 C27 C28 121.0(3) . .
C29 C28 C27 118.4(3) . .
O25 C29 C28 126.2(3) . .
O25 C29 C30 112.8(2) . .
C28 C29 C30 121.0(3) . .
O24 C30 C25 126.3(2) . .
O24 C30 C29 113.3(2) . .
C25 C30 C29 120.4(3) . .
C1M_2 O1M_2 Na1 144.1(5) . .
C2M_2 O2M_2 Na1 133.4(6) . .
C3M_3 O3M_3 Na2 154.5(5) . .
C3M_3 O3M_3 Na1 111.5(4) . .
Na2 O3M_3 Na1 93.41(12) . .
C4M_4 O4M_4 Na1 153.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O4 1.7800(19) .
Si1 O14 1.786(2) .
Si1 O5 1.789(2) .
Si1 O25 1.792(2) .
Si1 O24 1.793(2) .
Si1 O15 1.796(2) .
Si1 Na2 3.2153(13) .
Na1 O13 2.247(3) 2_545
Na1 O1 2.368(2) 1_645
Na1 O1M_2 2.384(4) .
Na1 O4M_4 2.408(4) .
Na1 O23 2.490(2) 1_545
Na1 O2M_2 2.498(6) .
Na1 O3M_3 2.529(4) .
Na1 Na2 3.5751(16) .
Na2 O3 2.286(2) 2_546
Na2 O25 2.330(2) .
Na2 O23 2.359(2) 1_545
Na2 O3M_3 2.381(3) .
Na2 O5 2.481(2) .
Na2 O15 2.886(2) .
O1 C2 1.201(3) .
O1 Na1 2.368(2) 1_465
N1 C4 1.347(3) .
N1 C1 1.434(3) .
C1 C3 1.521(4) .
C1 C2 1.525(4) .
O2 C22 1.334(3) .
O2 C3 1.456(3) .
C2 O12 1.331(4) .
O3 C4 1.242(3) .
O3 Na2 2.286(2) 2_556
O4 C10 1.349(3) .
C4 C5 1.482(4) .
O5 C9 1.356(3) .
C5 C10 1.394(4) .
C5 C6 1.406(4) .
C6 C7 1.377(4) .
C7 C8 1.407(4) .
C8 C9 1.369(4) .
C9 C10 1.394(4) .
O11A C12 1.330(14) .
O11B C12 1.214(5) .
N11 C14 1.349(4) .
N11 C11 1.451(4) .
C11 C13 1.520(5) .
C11 C12 1.528(5) .
O12 C13 1.462(3) .
C12 O22 1.325(4) .
O13 C14 1.236(4) .
O13 Na1 2.247(3) 2
O14 C20 1.340(3) .
C14 C15 1.489(5) .
O15 C19 1.356(4) .
C15 C20 1.389(4) .
C15 C16 1.418(4) .
C16 C17 1.370(5) .
C17 C18 1.398(5) .
C18 C19 1.379(4) .
C19 C20 1.407(4) .
O21 C22 1.200(4) .
N21 C24 1.338(4) .
N21 C21 1.447(3) .
C21 C23 1.521(4) .
C21 C22 1.532(4) .
O22 C23 1.458(4) .
O23 C24 1.251(3) .
O23 Na2 2.359(2) 1_565
O23 Na1 2.490(2) 1_565
O24 C30 1.345(3) .
C24 C25 1.488(4) .
O25 C29 1.345(3) .
C25 C30 1.396(4) .
C25 C26 1.409(4) .
C26 C27 1.380(4) .
C27 C28 1.402(5) .
C28 C29 1.380(4) .
C29 C30 1.405(4) .
O1M_2 C1M_2 1.382(11) .
O2M_2 C2M_2 1.382(11) .
O3M_3 C3M_3 1.292(9) .
O4M_4 C4M_4 1.4230(15) .
