#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/02/4300245.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_4300245
loop_
_publ_author_name
'Maarten B. Dinger'
'Michael J. Scott'
_publ_section_title
;
Alkali Salts of C3-Symmetric, Linked Aryloxides: Selective Binding of
Substrates with Metal Aggregates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1238
_journal_page_last               1254
_journal_paper_doi               10.1021/ic991309q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C134.4 H209.4 Na6 O12.5'
_chemical_formula_weight         2163.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.8160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.8459(13)
_cell_length_b                   25.3049(14)
_cell_length_c                   21.5905(12)
_cell_measurement_temperature    173(2)
_cell_volume                     13567.6(13)
_computing_cell_refinement       'Bruker AXS Smart'
_computing_data_collection       'Bruker AXS Smart'
_computing_data_reduction        'Bruker AXS Saint'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens CCD'
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            67341
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4727
_refine_diff_density_max         1.598
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1461
_refine_ls_number_reflns         23140
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          3.906
_refine_ls_shift/su_mean         0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=3D1/[σ²(Fo²)+(0.1990P)²+7.4643P] where P=3D(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2776
_refine_ls_wR_factor_ref         0.3295
_reflns_number_gt                13916
_reflns_number_total             23140
_reflns_threshold_expression     >2sigma(I)
_cod_original_formula_sum        'C134.40 H209.40 Na6 O12.50'
_cod_database_code               4300245
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.42968(6) 0.56198(6) 0.55458(7) 0.0327(4) Uani 1 1 d . . .
O1 O 0.50953(11) 0.59980(10) 0.52644(12) 0.0301(6) Uani 1 1 d . . .
C1 C 0.45004(15) 0.58067(15) 0.41270(18) 0.0265(8) Uani 1 1 d . . .
H1A H 0.4668 0.5547 0.4410 0.032 Uiso 1 1 calc R . .
Na2 Na 0.44930(6) 0.45754(6) 0.40698(7) 0.0342(4) Uani 1 1 d . . .
O2 O 0.39925(10) 0.49810(10) 0.48017(13) 0.0293(6) Uani 1 1 d . . .
C2 C 0.47510(16) 0.63461(15) 0.43008(19) 0.0306(9) Uani 1 1 d . A .
Na3 Na 0.56908(6) 0.56422(6) 0.45208(7) 0.0320(4) Uani 1 1 d . . .
O3 O 0.53054(11) 0.50305(10) 0.38604(12) 0.0282(6) Uani 1 1 d . . .
C3 C 0.50192(16) 0.64112(15) 0.48883(19) 0.0311(9) Uani 1 1 d . . .
C4 C 0.52202(18) 0.69289(17) 0.5046(2) 0.0379(10) Uani 1 1 d . . .
C5 C 0.5522(2) 0.70304(18) 0.5671(2) 0.0454(11) Uani 1 1 d . . .
C6 C 0.5171(2) 0.6897(2) 0.6216(2) 0.0587(14) Uani 1 1 d . . .
H6A H 0.5057 0.6535 0.6186 0.088 Uiso 1 1 calc R . .
H6B H 0.4860 0.7123 0.6209 0.088 Uiso 1 1 calc R . .
H6C H 0.5374 0.6948 0.6597 0.088 Uiso 1 1 calc R . .
C7 C 0.5681(3) 0.7621(2) 0.5751(3) 0.0687(17) Uani 1 1 d . . .
H7A H 0.5862 0.7670 0.6147 0.103 Uiso 1 1 calc R . .
H7B H 0.5363 0.7836 0.5729 0.103 Uiso 1 1 calc R . .
H7C H 0.5916 0.7722 0.5428 0.103 Uiso 1 1 calc R . .
C8 C 0.6043(2) 0.6709(2) 0.5701(3) 0.0557(13) Uani 1 1 d . . .
H8A H 0.5959 0.6340 0.5662 0.084 Uiso 1 1 calc R . .
H8B H 0.6230 0.6772 0.6090 0.084 Uiso 1 1 calc R . .
H8C H 0.6267 0.6814 0.5368 0.084 Uiso 1 1 calc R . .
C9 C 0.51305(19) 0.73332(17) 0.4623(2) 0.0440(12) Uani 1 1 d . . .
H9A H 0.5250 0.7670 0.4733 0.053 Uiso 1 1 calc R . .
C10 C 0.48768(19) 0.72733(17) 0.4047(2) 0.0455(12) Uani 1 1 d . A .
C11 C 0.4783(2) 0.77488(19) 0.3608(3) 0.0613(16) Uani 1 1 d . . .
C12A C 0.5325(5) 0.8019(5) 0.3477(8) 0.112(5) Uani 0.70 1 d P A 1
H12A H 0.5510 0.8100 0.3863 0.168 Uiso 0.70 1 calc PR A 1
H12B H 0.5260 0.8339 0.3248 0.168 Uiso 0.70 1 calc PR A 1
H12C H 0.5543 0.7785 0.3240 0.168 Uiso 0.70 1 calc PR A 1
C12B C 0.4915(19) 0.8284(8) 0.3946(12) 0.113(13) Uani 0.30 1 d P A 2
H12D H 0.5292 0.8358 0.3922 0.170 Uiso 0.30 1 calc PR A 2
H12E H 0.4821 0.8258 0.4373 0.170 Uiso 0.30 1 calc PR A 2
H12F H 0.4711 0.8564 0.3751 0.170 Uiso 0.30 1 calc PR A 2
C13A C 0.4513(7) 0.7576(4) 0.2968(6) 0.112(4) Uani 0.70 1 d P A 1
H13A H 0.4784 0.7437 0.2705 0.167 Uiso 0.70 1 calc PR A 1
H13B H 0.4345 0.7877 0.2772 0.167 Uiso 0.70 1 calc PR A 1
H13C H 0.4247 0.7310 0.3037 0.167 Uiso 0.70 1 calc PR A 1
C13B C 0.5098(11) 0.7695(9) 0.3075(11) 0.073(7) Uani 0.30 1 d P A 2
H13D H 0.5464 0.7795 0.3175 0.110 Uiso 0.30 1 calc PR A 2
H13E H 0.4956 0.7920 0.2751 0.110 Uiso 0.30 1 calc PR A 2
H13F H 0.5089 0.7335 0.2937 0.110 Uiso 0.30 1 calc PR A 2
C14A C 0.4441(7) 0.8148(5) 0.3927(7) 0.103(5) Uani 0.70 1 d P A 1
H14A H 0.4641 0.8296 0.4274 0.155 Uiso 0.70 1 calc PR A 1
H14B H 0.4122 0.7980 0.4071 0.155 Uiso 0.70 1 calc PR A 1
H14C H 0.4342 0.8425 0.3642 0.155 Uiso 0.70 1 calc PR A 1
C14B C 0.4143(10) 0.7753(13) 0.339(2) 0.123(14) Uani 0.30 1 d P A 2
H14D H 0.3926 0.7782 0.3750 0.185 Uiso 0.30 1 calc PR A 2
H14E H 0.4056 0.7430 0.3176 0.185 Uiso 0.30 1 calc PR A 2
H14F H 0.4072 0.8048 0.3122 0.185 Uiso 0.30 1 calc PR A 2
C15 C 0.47012(18) 0.67743(16) 0.3896(2) 0.0373(10) Uani 1 1 d . . .
H15A H 0.4542 0.6719 0.3506 0.045 Uiso 1 1 calc R A .
C16 C 0.38865(15) 0.57861(16) 0.42380(18) 0.0284(9) Uani 1 1 d . . .
C17 C 0.36682(16) 0.53519(16) 0.45560(18) 0.0299(9) Uani 1 1 d . . .
C18 C 0.30966(16) 0.53313(18) 0.4626(2) 0.0353(10) Uani 1 1 d . . .
C19 C 0.28333(18) 0.4875(2) 0.4979(2) 0.0470(12) Uani 1 1 d . . .
C20 C 0.3029(2) 0.4883(2) 0.5658(2) 0.0560(14) Uani 1 1 d . . .
H20A H 0.2887 0.4583 0.5869 0.084 Uiso 1 1 calc R . .
H20B H 0.2908 0.5202 0.5851 0.084 Uiso 1 1 calc R . .
H20C H 0.3415 0.4871 0.5679 0.084 Uiso 1 1 calc R . .
C21 C 0.2965(2) 0.4344(2) 0.4685(3) 0.0618(15) Uani 1 1 d . . .
H21A H 0.2823 0.4063 0.4931 0.093 Uiso 1 1 calc R . .
H21B H 0.3348 0.4305 0.4664 0.093 Uiso 1 1 calc R . .
H21C H 0.2806 0.4328 0.4274 0.093 Uiso 1 1 calc R . .
C22 C 0.2216(2) 0.4921(3) 0.4971(3) 0.076(2) Uani 1 1 d . . .
H22A H 0.2067 0.4618 0.5170 0.114 Uiso 1 1 calc R . .
H22B H 0.2082 0.4939 0.4549 0.114 Uiso 1 1 calc R . .
H22C H 0.2115 0.5235 0.5187 0.114 Uiso 1 1 calc R . .
C23 C 0.27849(17) 0.57381(19) 0.4373(2) 0.0390(11) Uani 1 1 d . . .
H23A H 0.2414 0.5719 0.4410 0.047 Uiso 1 1 calc R . .
C24 C 0.29962(17) 0.61742(18) 0.4064(2) 0.0365(10) Uani 1 1 d . . .
C25 C 0.26180(18) 0.65944(19) 0.3773(2) 0.0446(12) Uani 1 1 d . . .
C26 C 0.2311(3) 0.6350(3) 0.3223(3) 0.083(2) Uani 1 1 d . . .
H26A H 0.2072 0.6608 0.3040 0.124 Uiso 1 1 calc R . .
H26B H 0.2106 0.6053 0.3361 0.124 Uiso 1 1 calc R . .
H26C H 0.2561 0.6235 0.2921 0.124 Uiso 1 1 calc R . .
C27 C 0.2225(3) 0.6798(3) 0.4237(3) 0.0761(19) Uani 1 1 d . . .
H27A H 0.1979 0.7041 0.4037 0.114 Uiso 1 1 calc R . .
H27B H 0.2419 0.6976 0.4568 0.114 Uiso 1 1 calc R . .
H27C H 0.2027 0.6507 0.4402 0.114 Uiso 1 1 calc R . .
C28 C 0.2926(3) 0.7060(3) 0.3522(4) 0.083(2) Uani 1 1 d . . .
H28A H 0.2676 0.7323 0.3370 0.124 Uiso 1 1 calc R . .
H28B H 0.3144 0.6944 0.3189 0.124 Uiso 1 1 calc R . .
H28C H 0.3152 0.7209 0.3846 0.124 Uiso 1 1 calc R . .
C29 C 0.35482(16) 0.61900(17) 0.40141(19) 0.0336(9) Uani 1 1 d . . .
H29A H 0.3702 0.6481 0.3824 0.040 Uiso 1 1 calc R . .
C30 C 0.46352(15) 0.56274(16) 0.34631(18) 0.0284(9) Uani 1 1 d . . .
C31 C 0.50549(15) 0.52564(15) 0.33694(18) 0.0278(9) Uani 1 1 d . . .
C32 C 0.51792(16) 0.51213(17) 0.27470(19) 0.0322(9) Uani 1 1 d . . .
C33 C 0.56096(19) 0.46991(19) 0.2606(2) 0.0429(11) Uani 1 1 d . . .
C34 C 0.5677(3) 0.4622(3) 0.1907(2) 0.0692(18) Uani 1 1 d . . .
H34A H 0.5781 0.4950 0.1724 0.104 Uiso 1 1 calc R . .
H34B H 0.5343 0.4505 0.1720 0.104 Uiso 1 1 calc R . .
H34C H 0.5951 0.4361 0.1841 0.104 Uiso 1 1 calc R . .
C35 C 0.5428(2) 0.41613(19) 0.2868(2) 0.0569(14) Uani 1 1 d . . .
H35A H 0.5691 0.3896 0.2778 0.085 Uiso 1 1 calc R . .
H35B H 0.5087 0.4065 0.2680 0.085 Uiso 1 1 calc R . .
H35C H 0.5394 0.4189 0.3308 0.085 Uiso 1 1 calc R . .
C36 C 0.61622(19) 0.4850(2) 0.2896(2) 0.0547(14) Uani 1 1 d . . .
H36A H 0.6294 0.5162 0.2697 0.082 Uiso 1 1 calc R . .
H36B H 0.6411 0.4565 0.2841 0.082 Uiso 1 1 calc R . .
H36C H 0.6127 0.4918 0.3330 0.082 Uiso 1 1 calc R . .
C37 C 0.48917(17) 0.53608(18) 0.2264(2) 0.0368(10) Uani 1 1 d . . .
H37A H 0.4984 0.5280 0.1861 0.044 Uiso 1 1 calc R . .
C38 C 0.44697(17) 0.57186(18) 0.2350(2) 0.0377(10) Uani 1 1 d . . .
C39 C 0.41694(19) 0.5963(2) 0.1789(2) 0.0511(13) Uani 1 1 d . . .
C40 C 0.3954(3) 0.5525(3) 0.1352(3) 0.0743(18) Uani 1 1 d . . .
H40A H 0.3704 0.5308 0.1568 0.111 Uiso 1 1 calc R . .
H40B H 0.4248 0.5312 0.1220 0.111 Uiso 1 1 calc R . .
H40C H 0.3775 0.5683 0.0998 0.111 Uiso 1 1 calc R . .
C41 C 0.3693(2) 0.6299(3) 0.1979(2) 0.0605(15) Uani 1 1 d . . .
H41A H 0.3449 0.6086 0.2207 0.091 Uiso 1 1 calc R . .
H41B H 0.3511 0.6436 0.1615 0.091 Uiso 1 1 calc R . .
H41C H 0.3821 0.6587 0.2234 0.091 Uiso 1 1 calc R . .
C42 C 0.4562(3) 0.6322(3) 0.1443(3) 0.078(2) Uani 1 1 d . . .
H42A H 0.4670 0.6611 0.1706 0.117 Uiso 1 1 calc R . .
H42B H 0.4386 0.6456 0.1073 0.117 Uiso 1 1 calc R . .
H42C H 0.4873 0.6122 0.1335 0.117 Uiso 1 1 calc R . .
C43 C 0.43503(16) 0.58309(17) 0.2952(2) 0.0349(10) Uani 1 1 d . . .
H43A H 0.4063 0.6056 0.3022 0.042 Uiso 1 1 calc R . .
O101 O 0.36943(17) 0.62391(17) 0.5868(2) 0.0766(13) Uani 1 1 d . . .
C101 C 0.3381(2) 0.6571(2) 0.6005(3) 0.0638(15) Uani 1 1 d . . .
C102 C 0.2967(3) 0.6458(3) 0.6498(5) 0.105(3) Uani 1 1 d . . .
H10A H 0.3061 0.6117 0.6686 0.127 Uiso 1 1 calc R . .
C103 C 0.2983(6) 0.6843(4) 0.6982(6) 0.173(6) Uani 1 1 d . . .
H10B H 0.3329 0.6833 0.7203 0.208 Uiso 1 1 calc R . .
H10C H 0.2703 0.6773 0.7274 0.208 Uiso 1 1 calc R . .
C104 C 0.2891(4) 0.7415(4) 0.6665(5) 0.133(3) Uiso 1 1 d . . .
H10D H 0.2545 0.7425 0.6444 0.160 Uiso 1 1 calc R . .
H10E H 0.2896 0.7689 0.6978 0.160 Uiso 1 1 calc R . .
C105 C 0.3345(4) 0.7502(4) 0.6215(5) 0.133(3) Uiso 1 1 d . . .
H10F H 0.3306 0.7849 0.6030 0.159 Uiso 1 1 calc R . .
H10G H 0.3687 0.7493 0.6445 0.159 Uiso 1 1 calc R . .
C106 C 0.3353(3) 0.7114(3) 0.5735(3) 0.0801(19) Uiso 1 1 d . . .
H10H H 0.3003 0.7139 0.5514 0.096 Uiso 1 1 calc R . .
C107 C 0.2385(3) 0.6391(5) 0.6147(6) 0.168(5) Uani 1 1 d . . .
H10I H 0.2122 0.6293 0.6443 0.252 Uiso 1 1 calc R . .
H10J H 0.2406 0.6122 0.5836 0.252 Uiso 1 1 calc R . .
H10K H 0.2281 0.6720 0.5956 0.252 Uiso 1 1 calc R . .
C108 C 0.3769(3) 0.7225(3) 0.5265(3) 0.0786(18) Uiso 1 1 d . . .
H10L H 0.3766 0.7594 0.5165 0.118 Uiso 1 1 calc R . .
H10M H 0.3690 0.7023 0.4896 0.118 Uiso 1 1 calc R . .
H10N H 0.4118 0.7128 0.5431 0.118 Uiso 1 1 calc R . .
O201 O 0.3937(3) 0.4432(2) 0.3223(3) 0.122(2) Uani 1 1 d . . .
C201 C 0.3619(3) 0.4353(4) 0.2850(5) 0.103(3) Uani 1 1 d . . .
C202 C 0.3784(7) 0.3866(7) 0.2452(8) 0.207(6) Uiso 1 1 d . . .
H20D H 0.4095 0.3715 0.2679 0.249 Uiso 1 1 calc R . .
C203 C 0.3406(6) 0.3423(5) 0.2372(7) 0.179(5) Uani 1 1 d . . .
H20E H 0.3505 0.3193 0.2034 0.214 Uiso 1 1 calc R . .
H20F H 0.3382 0.3216 0.2748 0.214 Uiso 1 1 calc R . .
C204 C 0.2906(8) 0.3700(7) 0.2228(9) 0.214(7) Uiso 1 1 d . . .
H20G H 0.2628 0.3432 0.2209 0.257 Uiso 1 1 calc R . .
H20Q H 0.2937 0.3832 0.1809 0.257 Uiso 1 1 calc R . .
C205 C 0.2678(6) 0.4153(6) 0.2598(8) 0.195(6) Uiso 1 1 d . . .
H20H H 0.2348 0.4284 0.2401 0.235 Uiso 1 1 calc R . .
H20I H 0.2603 0.4040 0.3016 0.235 Uiso 1 1 calc R . .
C206 C 0.3088(5) 0.4554(5) 0.2606(6) 0.149(4) Uiso 1 1 d . . .
H20J H 0.3137 0.4660 0.2175 0.178 Uiso 1 1 calc R . .
C207 C 0.4016(6) 0.4071(6) 0.1834(7) 0.192(5) Uiso 1 1 d . . .
H20K H 0.3865 0.3870 0.1494 0.288 Uiso 1 1 calc R . .
H20L H 0.4400 0.4031 0.1848 0.288 Uiso 1 1 calc R . .
H20M H 0.3925 0.4437 0.1780 0.288 Uiso 1 1 calc R . .
C208 C 0.2899(5) 0.5022(4) 0.2933(5) 0.139(4) Uani 1 1 d . . .
H20N H 0.2572 0.5148 0.2735 0.208 Uiso 1 1 calc R . .
H20O H 0.3168 0.5294 0.2923 0.208 Uiso 1 1 calc R . .
H20P H 0.2832 0.4932 0.3356 0.208 Uiso 1 1 calc R . .
O301 O 0.61647(17) 0.62787(18) 0.4000(2) 0.0871(15) Uani 1 1 d . . .
C301 C 0.6327(2) 0.6521(2) 0.3579(3) 0.0656(16) Uani 1 1 d . . .
C302 C 0.6623(5) 0.7000(4) 0.3560(7) 0.172(6) Uani 1 1 d . . .
H30A H 0.6414 0.7238 0.3287 0.206 Uiso 1 1 calc R . .
C303 C 0.7184(5) 0.6893(5) 0.3221(7) 0.186(7) Uani 1 1 d . . .
H30B H 0.7395 0.7214 0.3187 0.223 Uiso 1 1 calc R . .
H30C H 0.7398 0.6624 0.3433 0.223 Uiso 1 1 calc R . .
C304 C 0.6969(6) 0.6700(4) 0.2578(5) 0.147(4) Uani 1 1 d . . .
H30D H 0.6709 0.6954 0.2414 0.177 Uiso 1 1 calc R . .
H30E H 0.7265 0.6686 0.2296 0.177 Uiso 1 1 calc R . .
C305 C 0.6724(4) 0.6198(5) 0.2599(6) 0.155(5) Uani 1 1 d . . .
H30F H 0.6958 0.5949 0.2818 0.186 Uiso 1 1 calc R . .
H30G H 0.6651 0.6067 0.2183 0.186 Uiso 1 1 calc R . .
C306 C 0.6170(5) 0.6275(5) 0.2959(6) 0.141(4) Uiso 1 1 d . . .
H30H H 0.6039 0.5919 0.3049 0.169 Uiso 1 1 calc R . .
C307 C 0.6715(5) 0.7293(4) 0.4166(5) 0.141(4) Uani 1 1 d . . .
H30I H 0.6375 0.7404 0.4320 0.212 Uiso 1 1 calc R . .
H30J H 0.6936 0.7597 0.4098 0.212 Uiso 1 1 calc R . .
H30K H 0.6892 0.7064 0.4462 0.212 Uiso 1 1 calc R . .
C308 C 0.5766(3) 0.6520(4) 0.2609(5) 0.119(3) Uani 1 1 d . . .
H30L H 0.5432 0.6492 0.2817 0.179 Uiso 1 1 calc R . .
H30M H 0.5732 0.6353 0.2210 0.179 Uiso 1 1 calc R . .
H30N H 0.5854 0.6886 0.2555 0.179 Uiso 1 1 calc R . .
Na1B Na -0.09597(6) 0.96107(6) -0.51338(7) 0.0319(4) Uani 1 1 d . . .
O1B O -0.04705(10) 0.93631(10) -0.42634(12) 0.0284(6) Uani 1 1 d . . .
C1B C -0.07859(15) 1.04412(15) -0.40870(18) 0.0260(8) Uani 1 1 d . C .
H1BA H -0.0534 1.0296 -0.4383 0.031 Uiso 1 1 calc R . .
Na2B Na -0.01204(6) 1.10206(6) -0.50923(7) 0.0327(4) Uani 1 1 d . . .
O2B O -0.08312(10) 1.05091(10) -0.54120(13) 0.0293(6) Uani 1 1 d . . .
C2B C -0.08619(16) 1.00050(16) -0.35983(19) 0.0295(9) Uani 1 1 d . C .
Na3B Na 0.02978(6) 0.98257(6) -0.38500(7) 0.0337(4) Uani 1 1 d . . .
O3B O 0.03403(10) 1.06810(10) -0.41956(13) 0.0301(6) Uani 1 1 d . . .
C3B C -0.07105(16) 0.94743(15) -0.37341(19) 0.0294(9) Uani 1 1 d . C .
C4B C -0.08025(17) 0.90784(17) -0.3274(2) 0.0371(10) Uani 1 1 d . . .
C5B C -0.0618(2) 0.84994(18) -0.3373(2) 0.0512(13) Uani 1 1 d . C .
C6B C -0.0887(2) 0.8260(2) -0.3953(3) 0.0637(16) Uani 1 1 d . . .
H6BA H -0.0755 0.7908 -0.4011 0.095 Uiso 1 1 calc R C .
H6BB H -0.0804 0.8472 -0.4307 0.095 Uiso 1 1 calc R . .
H6BC H -0.1269 0.8251 -0.3907 0.095 Uiso 1 1 calc R . .
C7B C -0.0764(3) 0.8135(2) -0.2827(3) 0.081(2) Uani 1 1 d . . .
H7BA H -0.0641 0.7783 -0.2906 0.122 Uiso 1 1 calc R C .
H7BB H -0.1147 0.8133 -0.2784 0.122 Uiso 1 1 calc R . .
H7BC H -0.0593 0.8265 -0.2451 0.122 Uiso 1 1 calc R . .
C8B C -0.0004(2) 0.8480(2) -0.3415(3) 0.0600(15) Uani 1 1 d . . .
H8BA H 0.0106 0.8126 -0.3509 0.090 Uiso 1 1 calc R C .
H8BB H 0.0159 0.8587 -0.3026 0.090 Uiso 1 1 calc R . .
H8BC H 0.0108 0.8714 -0.3736 0.090 Uiso 1 1 calc R . .
C9B C -0.1044(2) 0.9226(2) -0.2734(2) 0.0491(12) Uani 1 1 d . C .
H9BA H -0.1112 0.8964 -0.2445 0.059 Uiso 1 1 calc R . .
C10B C -0.1191(2) 0.9740(2) -0.2593(2) 0.0478(12) Uani 1 1 d . . .
C11B C -0.1470(3) 0.9875(3) -0.1987(3) 0.0727(18) Uani 1 1 d . B .
C12C C -0.1947(7) 0.9517(9) -0.1939(9) 0.109(7) Uani 0.50 1 d P B 1
H12G H -0.2189 0.9573 -0.2289 0.164 Uiso 0.50 1 calc PR B 1
H12H H -0.2130 0.9594 -0.1564 0.164 Uiso 0.50 1 calc PR B 1
H12I H -0.1829 0.9156 -0.1933 0.164 Uiso 0.50 1 calc PR B 1
C12D C -0.2070(7) 1.0043(10) -0.2148(8) 0.111(6) Uani 0.50 1 d P B 2
H12J H -0.2073 1.0385 -0.2340 0.167 Uiso 0.50 1 calc PR B 2
H12K H -0.2269 1.0057 -0.1775 0.167 Uiso 0.50 1 calc PR B 2
H12L H -0.2232 0.9790 -0.2427 0.167 Uiso 0.50 1 calc PR B 2
C13C C -0.1566(8) 1.0443(7) -0.1903(7) 0.085(5) Uani 0.50 1 d P B 1
H13G H -0.1795 1.0571 -0.2237 0.127 Uiso 0.50 1 calc PR B 1
H13H H -0.1229 1.0628 -0.1902 0.127 Uiso 0.50 1 calc PR B 1
H13I H -0.1737 1.0500 -0.1517 0.127 Uiso 0.50 1 calc PR B 1
C13D C -0.1225(9) 1.0343(8) -0.1675(7) 0.102(6) Uani 0.50 1 d P B 2
H13J H -0.1249 1.0642 -0.1948 0.154 Uiso 0.50 1 calc PR B 2
H13K H -0.0853 1.0271 -0.1571 0.154 Uiso 0.50 1 calc PR B 2
H13L H -0.1413 1.0418 -0.1304 0.154 Uiso 0.50 1 calc PR B 2
C14C C -0.1081(7) 0.9645(7) -0.1420(5) 0.087(5) Uani 0.50 1 d P B 1
H14G H -0.0724 0.9786 -0.1456 0.131 Uiso 0.50 1 calc PR B 1
H14H H -0.1068 0.9267 -0.1444 0.131 Uiso 0.50 1 calc PR B 1
H14I H -0.1223 0.9750 -0.1030 0.131 Uiso 0.50 1 calc PR B 1
C14D C -0.1511(11) 0.9416(9) -0.1566(11) 0.135(7) Uiso 0.50 1 d P B 2
H14J H -0.1766 0.9167 -0.1738 0.202 Uiso 0.50 1 calc PR B 2
H14K H -0.1629 0.9534 -0.1170 0.202 Uiso 0.50 1 calc PR B 2
H14L H -0.1165 0.9250 -0.1515 0.202 Uiso 0.50 1 calc PR B 2
C15B C -0.10870(18) 1.01195(18) -0.3033(2) 0.0378(10) Uani 1 1 d . C .
H15B H -0.1172 1.0469 -0.2947 0.045 Uiso 1 1 calc R . .
C16B C -0.13011(15) 1.05706(14) -0.44649(18) 0.0256(8) Uani 1 1 d . . .
C17B C -0.12853(15) 1.06184(15) -0.51217(19) 0.0276(9) Uani 1 1 d . C .
C18B C -0.17695(16) 1.07724(16) -0.5457(2) 0.0332(9) Uani 1 1 d . . .
C19B C -0.17855(18) 1.0823(2) -0.6167(2) 0.0441(11) Uani 1 1 d . C .
C20B C -0.1675(2) 1.0278(2) -0.6460(2) 0.0542(13) Uani 1 1 d . . .
H20R H -0.1319 1.0162 -0.6336 0.081 Uiso 1 1 calc R C .
H20S H -0.1701 1.0306 -0.6903 0.081 Uiso 1 1 calc R . .
H20T H -0.1934 1.0026 -0.6321 0.081 Uiso 1 1 calc R . .
C21B C -0.1388(2) 1.1232(2) -0.6381(3) 0.0581(14) Uani 1 1 d . . .
H21D H -0.1036 1.1153 -0.6207 0.087 Uiso 1 1 calc R C .
H21E H -0.1497 1.1576 -0.6245 0.087 Uiso 1 1 calc R . .
H21F H -0.1377 1.1227 -0.6825 0.087 Uiso 1 1 calc R . .
C22B C -0.2347(2) 1.0994(3) -0.6423(3) 0.0631(16) Uani 1 1 d . . .
H22D H -0.2440 1.1330 -0.6248 0.095 Uiso 1 1 calc R C .
H22E H -0.2610 1.0735 -0.6312 0.095 Uiso 1 1 calc R . .
H22F H -0.2341 1.1023 -0.6866 0.095 Uiso 1 1 calc R . .
C23B C -0.22254(16) 1.08704(17) -0.5124(2) 0.0402(11) Uani 1 1 d . C .
H23B H -0.2535 1.0977 -0.5342 0.048 Uiso 1 1 calc R . .
C24B C -0.22517(16) 1.08211(17) -0.4485(2) 0.0373(10) Uani 1 1 d . . .
C25B C -0.27707(18) 1.0972(2) -0.4158(3) 0.0528(13) Uani 1 1 d . C .
C26B C -0.3250(2) 1.0671(3) -0.4424(3) 0.080(2) Uani 1 1 d . . .
H26D H -0.3277 1.0724 -0.4864 0.120 Uiso 1 1 calc R C .
H26E H -0.3573 1.0796 -0.4239 0.120 Uiso 1 1 calc R . .
H26F H -0.3206 1.0301 -0.4338 0.120 Uiso 1 1 calc R . .
C27B C -0.2730(2) 1.0868(3) -0.3456(3) 0.088(2) Uani 1 1 d . . .
H27D H -0.3070 1.0945 -0.3276 0.132 Uiso 1 1 calc R C .
H27E H -0.2456 1.1091 -0.3271 0.132 Uiso 1 1 calc R . .
H27F H -0.2639 1.0505 -0.3382 0.132 Uiso 1 1 calc R . .
C28B C -0.2860(3) 1.1569(3) -0.4248(5) 0.111(3) Uani 1 1 d . . .
H28D H -0.2897 1.1647 -0.4683 0.166 Uiso 1 1 calc R C .
H28E H -0.2557 1.1759 -0.4073 0.166 Uiso 1 1 calc R . .
H28F H -0.3181 1.1675 -0.4045 0.166 Uiso 1 1 calc R . .
C29B C -0.17819(16) 1.06615(16) -0.4168(2) 0.0343(10) Uani 1 1 d . C .
H29B H -0.1790 1.0614 -0.3741 0.041 Uiso 1 1 calc R . .
C30B C -0.05077(15) 1.09414(15) -0.38075(17) 0.0270(8) Uani 1 1 d . . .
C31B C 0.00534(15) 1.10154(15) -0.38613(18) 0.0262(8) Uani 1 1 d . C .
C32B C 0.02942(16) 1.14689(17) -0.3573(2) 0.0353(10) Uani 1 1 d . . .
C33B C 0.09026(18) 1.15851(19) -0.3630(3) 0.0478(12) Uani 1 1 d . C .
C34B C 0.1023(2) 1.1697(2) -0.4306(3) 0.0572(14) Uani 1 1 d . . .
H34D H 0.0937 1.1392 -0.4553 0.086 Uiso 1 1 calc R C .
H34E H 0.1399 1.1779 -0.4340 0.086 Uiso 1 1 calc R . .
H34F H 0.0811 1.1992 -0.4451 0.086 Uiso 1 1 calc R . .
C35B C 0.1244(2) 1.1124(2) -0.3391(3) 0.0655(17) Uani 1 1 d . . .
H35D H 0.1142 1.0808 -0.3612 0.098 Uiso 1 1 calc R C .
H35E H 0.1189 1.1075 -0.2957 0.098 Uiso 1 1 calc R . .
H35F H 0.1618 1.1198 -0.3454 0.098 Uiso 1 1 calc R . .
C36B C 0.1079(2) 1.2081(2) -0.3255(3) 0.0733(19) Uani 1 1 d . . .
H36D H 0.1460 1.2133 -0.3289 0.110 Uiso 1 1 calc R C .
H36E H 0.0997 1.2032 -0.2827 0.110 Uiso 1 1 calc R . .
H36F H 0.0890 1.2385 -0.3415 0.110 Uiso 1 1 calc R . .
C37B C -0.00333(17) 1.18076(17) -0.3242(2) 0.0358(10) Uani 1 1 d . C .
H37B H 0.0128 1.2094 -0.3040 0.043 Uiso 1 1 calc R . .
C38B C -0.05842(17) 1.17451(16) -0.3196(2) 0.0340(9) Uani 1 1 d . . .
C39B C -0.09162(18) 1.21330(17) -0.2805(2) 0.0410(11) Uani 1 1 d . C .
C40B C -0.1520(2) 1.2029(2) -0.2872(3) 0.0652(17) Uani 1 1 d . . .
H40D H -0.1598 1.1683 -0.2716 0.098 Uiso 1 1 calc R C .
H40E H -0.1631 1.2051 -0.3301 0.098 Uiso 1 1 calc R . .
H40F H -0.1711 1.2289 -0.2639 0.098 Uiso 1 1 calc R . .
C41B C -0.0737(3) 1.2088(2) -0.2129(3) 0.0666(16) Uani 1 1 d . . .
H41D H -0.0847 1.1752 -0.1970 0.100 Uiso 1 1 calc R C .
H41E H -0.0898 1.2366 -0.1897 0.100 Uiso 1 1 calc R . .
H41F H -0.0352 1.2117 -0.2094 0.100 Uiso 1 1 calc R . .
C42B C -0.0817(2) 1.2712(2) -0.3011(3) 0.0613(15) Uani 1 1 d . . .
H42D H -0.1021 1.2948 -0.2761 0.092 Uiso 1 1 calc R C .
H42E H -0.0928 1.2752 -0.3438 0.092 Uiso 1 1 calc R . .
H42F H -0.0441 1.2793 -0.2961 0.092 Uiso 1 1 calc R . .
C43B C -0.08127(16) 1.13126(15) -0.34901(18) 0.0298(9) Uani 1 1 d . C .
H43B H -0.1183 1.1266 -0.3477 0.036 Uiso 1 1 calc R . .
O401 O -0.18505(16) 0.93833(17) -0.5117(3) 0.0848(15) Uani 1 1 d . . .
C401 C -0.2228(2) 0.9226(2) -0.4869(3) 0.0636(16) Uani 1 1 d . C .
C402 C -0.2792(3) 0.9236(4) -0.5102(5) 0.117(3) Uani 1 1 d . . .
H40G H -0.3009 0.9395 -0.4780 0.141 Uiso 1 1 calc R C .
C403 C -0.2968(4) 0.8631(4) -0.5167(7) 0.156(5) Uani 1 1 d . C .
H40H H -0.3337 0.8602 -0.5323 0.187 Uiso 1 1 calc R . .
H40I H -0.2735 0.8443 -0.5444 0.187 Uiso 1 1 calc R . .
C404 C -0.2911(4) 0.8418(4) -0.4525(6) 0.128(4) Uani 1 1 d . . .
H40J H -0.3051 0.8060 -0.4519 0.153 Uiso 1 1 calc R C .
H40K H -0.3126 0.8631 -0.4252 0.153 Uiso 1 1 calc R . .
C405 C -0.2339(5) 0.8414(4) -0.4283(6) 0.146(4) Uani 1 1 d . C .
H40L H -0.2118 0.8215 -0.4562 0.175 Uiso 1 1 calc R . .
H40M H -0.2319 0.8244 -0.3881 0.175 Uiso 1 1 calc R . .
C406 C -0.2126(4) 0.8987(4) -0.4225(5) 0.121(3) Uani 1 1 d . . .
H40N H -0.1735 0.8960 -0.4165 0.146 Uiso 1 1 calc R C .
C407 C -0.2895(4) 0.9540(4) -0.5687(5) 0.116(3) Uani 1 1 d . C .
H40O H -0.2782 0.9900 -0.5627 0.174 Uiso 1 1 calc R . .
H40P H -0.3273 0.9532 -0.5794 0.174 Uiso 1 1 calc R . .
H40Q H -0.2697 0.9385 -0.6015 0.174 Uiso 1 1 calc R . .
C408 C -0.2314(4) 0.9281(4) -0.3711(4) 0.113(3) Uani 1 1 d . C .
H40R H -0.2229 0.9648 -0.3764 0.169 Uiso 1 1 calc R . .
H40S H -0.2142 0.9153 -0.3335 0.169 Uiso 1 1 calc R . .
H40T H -0.2697 0.9240 -0.3687 0.169 Uiso 1 1 calc R . .
O501 O -0.0296(2) 1.19106(17) -0.5049(2) 0.0898(15) Uani 1 1 d . . .
C501 C -0.0424(3) 1.2366(3) -0.4975(3) 0.0741(18) Uani 1 1 d . C .
C502 C -0.0019(3) 1.2811(3) -0.4997(4) 0.087(2) Uani 1 1 d . . .
H50A H 0.0323 1.2658 -0.5121 0.104 Uiso 1 1 calc R C .
C503 C -0.0198(4) 1.3212(3) -0.5503(4) 0.108(3) Uani 1 1 d . C .
H50B H 0.0039 1.3516 -0.5484 0.129 Uiso 1 1 calc R . .
H50C H -0.0167 1.3050 -0.5908 0.129 Uiso 1 1 calc R . .
C504 C -0.0783(4) 1.3395(3) -0.5421(5) 0.112(3) Uani 1 1 d . . .
H50D H -0.0809 1.3588 -0.5036 0.134 Uiso 1 1 calc R C .
H50E H -0.0891 1.3629 -0.5759 0.134 Uiso 1 1 calc R . .
C505 C -0.1146(4) 1.2929(3) -0.5415(4) 0.099(2) Uani 1 1 d . C .
H50F H -0.1140 1.2755 -0.5816 0.119 Uiso 1 1 calc R . .
H50G H -0.1512 1.3049 -0.5355 0.119 Uiso 1 1 calc R . .
C506 C -0.0993(3) 1.2531(3) -0.4912(3) 0.0748(18) Uani 1 1 d . . .
H50H H -0.1010 1.2719 -0.4516 0.090 Uiso 1 1 calc R C .
C507 C 0.0078(4) 1.3070(4) -0.4360(4) 0.114(3) Uani 1 1 d . C .
H50I H 0.0166 1.2802 -0.4058 0.171 Uiso 1 1 calc R . .
H50J H -0.0242 1.3252 -0.4243 0.171 Uiso 1 1 calc R . .
H50K H 0.0371 1.3316 -0.4380 0.171 Uiso 1 1 calc R . .
C508 C -0.1378(3) 1.2063(3) -0.4872(4) 0.095(2) Uani 1 1 d . C .
H50L H -0.1294 1.1864 -0.4503 0.142 Uiso 1 1 calc R . .
H50M H -0.1340 1.1840 -0.5229 0.142 Uiso 1 1 calc R . .
H50N H -0.1741 1.2190 -0.4860 0.142 Uiso 1 1 calc R . .
O601 O 0.0419(2) 0.9812(3) -0.2779(2) 0.0631(17) Uani 0.60 1 d PD C 1
C601 C 0.0486(3) 0.9929(3) -0.2267(4) 0.051(2) Uani 0.60 1 d PD C 1
C602 C 0.0595(7) 0.9626(5) -0.1713(7) 0.149(7) Uiso 0.60 1 d PD C 1
H60N H 0.0274 0.9707 -0.1478 0.179 Uiso 0.60 1 calc PR C 1
C603 C 0.1024(8) 0.9791(6) -0.1264(9) 0.183(10) Uani 0.60 1 d PD C 1
H60A H 0.1376 0.9711 -0.1422 0.219 Uiso 0.60 1 calc PR C 1
H60B H 0.0987 0.9608 -0.0873 0.219 Uiso 0.60 1 calc PR C 1
C604 C 0.0960(10) 1.0392(8) -0.1172(9) 0.224(12) Uiso 0.60 1 d PD C 1
H60C H 0.0613 1.0466 -0.0998 0.268 Uiso 0.60 1 calc PR C 1
H60D H 0.1238 1.0519 -0.0883 0.268 Uiso 0.60 1 calc PR C 1
C605 C 0.1003(10) 1.0674(7) -0.1778(10) 0.233(12) Uiso 0.60 1 d PD C 1
H60E H 0.1342 1.0583 -0.1961 0.279 Uiso 0.60 1 calc PR C 1
H60F H 0.1002 1.1052 -0.1706 0.279 Uiso 0.60 1 calc PR C 1
C606 C 0.0536(6) 1.0530(5) -0.2235(8) 0.143(6) Uiso 0.60 1 d PD C 1
H60G H 0.0628 1.0658 -0.2647 0.171 Uiso 0.60 1 calc PR C 1
C607 C 0.0559(7) 0.9085(6) -0.1746(9) 0.145(6) Uiso 0.60 1 d PD C 1
H60H H 0.0219 0.8973 -0.1594 0.217 Uiso 0.60 1 calc PR C 1
H60I H 0.0845 0.8930 -0.1498 0.217 Uiso 0.60 1 calc PR C 1
H60J H 0.0589 0.8975 -0.2169 0.217 Uiso 0.60 1 calc PR C 1
C608 C 0.0058(5) 1.0791(4) -0.2061(5) 0.088(4) Uani 0.60 1 d PD C 1
H60K H -0.0191 1.0805 -0.2410 0.132 Uiso 0.60 1 calc PR C 1
H60L H 0.0144 1.1144 -0.1927 0.132 Uiso 0.60 1 calc PR C 1
H60M H -0.0102 1.0601 -0.1729 0.132 Uiso 0.60 1 calc PR C 1
O801 O 0.4880(6) 0.4988(7) -0.0159(7) 0.106(4) Uiso 0.40 1 d P . .
C801 C 0.5495(12) 0.5794(11) -0.0019(14) 0.121(9) Uiso 0.40 1 d P D 1
H80C H 0.5739 0.5977 0.0261 0.182 Uiso 0.40 1 calc PR D 1
H80D H 0.5154 0.5973 -0.0033 0.182 Uiso 0.40 1 calc PR D 1
H80E H 0.5640 0.5789 -0.0425 0.182 Uiso 0.40 1 calc PR D 1
C802 C 0.5431(8) 0.5322(7) 0.0170(9) 0.075(4) Uiso 0.40 1 d P . 1
H80A H 0.5736 0.5141 -0.0002 0.090 Uiso 0.40 1 calc PR . 1
H80B H 0.5519 0.5351 0.0609 0.090 Uiso 0.40 1 calc PR . 1
O803 C 0.5661(13) 0.5731(13) 0.0247(16) 0.143(11) Uiso 0.40 1 d P E 2
H80G H 0.5641 0.6110 0.0238 0.215 Uiso 0.40 1 calc PR E 2
H80H H 0.5971 0.5617 0.0027 0.215 Uiso 0.40 1 calc PR E 2
H80I H 0.5693 0.5613 0.0669 0.215 Uiso 0.40 1 calc PR E 2
C804 C 0.5132(9) 0.5488(9) -0.0073(11) 0.105(6) Uiso 0.40 1 d P . 2
H80F H 0.4815 0.5688 0.0033 0.127 Uiso 0.40 1 calc PR . 2
H80J H 0.5158 0.5479 -0.0520 0.127 Uiso 0.40 1 calc PR . 2
C901 C -0.2426(19) 0.717(2) -0.361(3) 0.138(19) Uiso 0.20 1 d PD . .
C902 C -0.2106(18) 0.7132(16) -0.3330(15) 0.150(14) Uiso 0.30 1 d PD F .
O901 O -0.1725(15) 0.6825(15) -0.4146(14) 0.165(13) Uiso 0.25 1 d PD F 1
C904 C -0.1512(18) 0.6673(18) -0.5092(19) 0.125(13) Uiso 0.25 1 d PD F 1
H90E H -0.1455 0.6337 -0.5285 0.187 Uiso 0.25 1 calc PR F 1
H90F H -0.1230 0.6911 -0.5198 0.187 Uiso 0.25 1 calc PR F 1
H90G H -0.1853 0.6814 -0.5234 0.187 Uiso 0.25 1 calc PR F 1
C905 C -0.1512(14) 0.6620(14) -0.4554(15) 0.091(10) Uiso 0.25 1 d PD F 1
H90S H -0.1606 0.6250 -0.4504 0.109 Uiso 0.25 1 calc PR F 1
H90T H -0.1134 0.6643 -0.4434 0.109 Uiso 0.25 1 calc PR F 1
C906 C -0.1777(11) 0.6935(11) -0.3627(14) 0.074(7) Uiso 0.25 1 d PD F 1
H90D H -0.1713 0.6601 -0.3416 0.088 Uiso 0.25 1 calc PR F 1
H90M H -0.1460 0.7146 -0.3531 0.088 Uiso 0.25 1 calc PR F 1
C907 C -0.1618(17) 0.6767(19) -0.4776(16) 0.117(13) Uiso 0.25 1 d PD F 2
C908 C -0.1655(12) 0.6746(11) -0.5421(12) 0.078(7) Uiso 0.25 1 d PD F 2
H90I H -0.1334 0.6590 -0.5576 0.117 Uiso 0.25 1 calc PR F 2
H90J H -0.1696 0.7097 -0.5584 0.117 Uiso 0.25 1 calc PR F 2
H90K H -0.1962 0.6537 -0.5548 0.117 Uiso 0.25 1 calc PR F 2
O902 O -0.1921(10) 0.6970(9) -0.4450(12) 0.105(7) Uiso 0.25 1 d PD F 2
C909 C -0.1994(19) 0.6956(19) -0.3921(15) 0.134(15) Uiso 0.25 1 d PD F 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Na1 O101 126.56(15) 3_666 . ?
O3 Na1 O1 94.94(11) 3_666 . ?
O101 Na1 O1 111.89(16) . . ?
O3 Na1 O2 90.69(11) 3_666 . ?
O101 Na1 O2 118.18(16) . . ?
O1 Na1 O2 111.19(12) . . ?
O3 Na1 C17 119.49(13) 3_666 . ?
O101 Na1 C17 92.60(16) . . ?
O1 Na1 C17 112.23(13) . . ?
O2 Na1 C17 29.72(11) . . ?
O3 Na1 C16 139.01(12) 3_666 . ?
O101 Na1 C16 89.11(14) . . ?
O1 Na1 C16 87.90(12) . . ?
O2 Na1 C16 50.97(11) . . ?
C17 Na1 C16 28.07(12) . . ?
O3 Na1 C3 118.66(12) 3_666 . ?
O101 Na1 C3 95.26(16) . . ?
O1 Na1 C3 23.71(11) . . ?
O2 Na1 C3 107.97(12) . . ?
C17 Na1 C3 97.49(13) . . ?
C16 Na1 C3 70.09(12) . . ?
O3 Na1 Na2 49.08(8) 3_666 3_666 ?
O101 Na1 Na2 131.16(14) . 3_666 ?
O1 Na1 Na2 46.17(8) . 3_666 ?
O2 Na1 Na2 110.65(9) . 3_666 ?
C17 Na1 Na2 134.27(11) . 3_666 ?
C16 Na1 Na2 124.46(10) . 3_666 ?
C3 Na1 Na2 69.81(9) . 3_666 ?
O3 Na1 Na3 45.81(8) 3_666 3_666 ?
O101 Na1 Na3 134.77(15) . 3_666 ?
O1 Na1 Na3 113.20(9) . 3_666 ?
O2 Na1 Na3 45.25(7) . 3_666 ?
C17 Na1 Na3 73.68(10) . 3_666 ?
C16 Na1 Na3 95.81(10) . 3_666 ?
C3 Na1 Na3 128.66(10) . 3_666 ?
Na2 Na1 Na3 81.02(6) 3_666 3_666 ?
O3 Na1 Na3 87.47(9) 3_666 . ?
O101 Na1 Na3 135.56(14) . . ?
O1 Na1 Na3 27.96(8) . . ?
O2 Na1 Na3 84.41(8) . . ?
C17 Na1 Na3 93.03(10) . . ?
C16 Na1 Na3 76.22(9) . . ?
C3 Na1 Na3 40.30(8) . . ?
Na2 Na1 Na3 48.42(4) 3_666 . ?
Na3 Na1 Na3 88.87(5) 3_666 . ?
O3 Na1 Na2 85.05(8) 3_666 . ?
O101 Na1 Na2 139.23(13) . . ?
O1 Na1 Na2 86.52(9) . . ?
O2 Na1 Na2 25.87(7) . . ?
C17 Na1 Na2 46.74(9) . . ?
C16 Na1 Na2 54.25(8) . . ?
C3 Na1 Na2 88.62(9) . . ?
Na2 Na1 Na2 88.17(5) 3_666 . ?
Na3 Na1 Na2 48.14(4) 3_666 . ?
Na3 Na1 Na2 59.00(4) . . ?
C3 O1 Na2 160.3(3) . 3_666 ?
C3 O1 Na1 112.3(2) . . ?
Na2 O1 Na1 86.66(11) 3_666 . ?
C3 O1 Na3 88.0(2) . . ?
Na2 O1 Na3 84.74(11) 3_666 . ?
Na1 O1 Na3 125.24(13) . . ?
C2 C1 C30 112.7(3) . . ?
C2 C1 C16 112.5(3) . . ?
C30 C1 C16 112.0(3) . . ?
C2 C1 Na3 71.1(2) . . ?
C30 C1 Na3 89.0(2) . . ?
C16 C1 Na3 153.2(3) . . ?
C2 C1 Na2 153.7(3) . . ?
C30 C1 Na2 70.9(2) . . ?
C16 C1 Na2 88.2(2) . . ?
Na3 C1 Na2 83.12(10) . . ?
O1 Na2 O201 130.99(19) 3_666 . ?
O1 Na2 O2 95.37(11) 3_666 . ?
O201 Na2 O2 107.2(2) . . ?
O1 Na2 O3 93.55(11) 3_666 . ?
O201 Na2 O3 114.8(2) . . ?
O2 Na2 O3 113.42(12) . . ?
O1 Na2 C31 122.12(13) 3_666 . ?
O201 Na2 C31 87.9(2) . . ?
O2 Na2 C31 113.69(13) . . ?
O3 Na2 C31 29.65(11) . . ?
O1 Na2 C30 142.27(13) 3_666 . ?
O201 Na2 C30 82.40(18) . . ?
O2 Na2 C30 88.72(11) . . ?
O3 Na2 C30 51.23(10) . . ?
C31 Na2 C30 28.33(12) . . ?
O1 Na2 C17 119.31(12) 3_666 . ?
O201 Na2 C17 88.9(2) . . ?
O2 Na2 C17 23.95(11) . . ?
O3 Na2 C17 109.69(12) . . ?
C31 Na2 C17 98.40(13) . . ?
C30 Na2 C17 70.58(12) . . ?
O1 Na2 C1 127.83(12) 3_666 . ?
O201 Na2 C1 101.11(18) . . ?
O2 Na2 C1 61.73(11) . . ?
O3 Na2 C1 61.32(10) . . ?
C31 Na2 C1 51.98(12) . . ?
C30 Na2 C1 29.30(11) . . ?
C17 Na2 C1 49.13(11) . . ?
O1 Na2 Na1 47.17(8) 3_666 3_666 ?
O201 Na2 Na1 137.5(2) . 3_666 ?
O2 Na2 Na1 115.24(10) . 3_666 ?
O3 Na2 Na1 46.68(7) . 3_666 ?
C31 Na2 Na1 74.99(10) . 3_666 ?
C30 Na2 Na1 97.51(9) . 3_666 ?
C17 Na2 Na1 131.32(10) . 3_666 ?
C1 Na2 Na1 98.21(9) . 3_666 ?
O1 Na2 Na3 49.38(8) 3_666 3_666 ?
O201 Na2 Na3 130.1(2) . 3_666 ?
O2 Na2 Na3 46.33(8) . 3_666 ?
O3 Na2 Na3 114.79(9) . 3_666 ?
C31 Na2 Na3 138.23(11) . 3_666 ?
C30 Na2 Na3 127.08(10) . 3_666 ?
C17 Na2 Na3 70.09(9) . 3_666 ?
C1 Na2 Na3 97.91(9) . 3_666 ?
Na1 Na2 Na3 83.31(6) 3_666 3_666 ?
O1 Na2 Na3 87.79(9) 3_666 . ?
O201 Na2 Na3 135.09(18) . . ?
O2 Na2 Na3 86.96(9) . . ?
O3 Na2 Na3 27.79(7) . . ?
C31 Na2 Na3 48.14(9) . . ?
C30 Na2 Na3 54.91(8) . . ?
C17 Na2 Na3 89.12(9) . . ?
C1 Na2 Na3 48.04(8) . . ?
Na1 Na2 Na3 50.17(4) 3_666 . ?
Na3 Na2 Na3 90.69(5) 3_666 . ?
O1 Na2 Na1 88.99(9) 3_666 . ?
O201 Na2 Na1 128.9(2) . . ?
O2 Na2 Na1 27.09(8) . . ?
O3 Na2 Na1 87.65(8) . . ?
C31 Na2 Na1 95.62(10) . . ?
C30 Na2 Na1 77.85(9) . . ?
C17 Na2 Na1 40.03(8) . . ?
C1 Na2 Na1 48.61(8) . . ?
Na1 Na2 Na1 91.83(5) 3_666 . ?
Na3 Na2 Na1 49.31(4) 3_666 . ?
Na3 Na2 Na1 60.36(4) . . ?
C17 O2 Na3 159.2(3) . 3_666 ?
C17 O2 Na2 112.1(2) . . ?
Na3 O2 Na2 87.05(11) 3_666 . ?
C17 O2 Na1 88.0(2) . . ?
Na3 O2 Na1 86.61(11) 3_666 . ?
Na2 O2 Na1 127.04(13) . . ?
C15 C2 C3 119.8(4) . . ?
C15 C2 C1 120.6(4) . . ?
C3 C2 C1 119.6(3) . . ?
C15 C2 Na3 128.4(3) . . ?
C3 C2 Na3 65.3(2) . . ?
C1 C2 Na3 79.5(2) . . ?
O2 Na3 O3 93.49(11) 3_666 . ?
O2 Na3 O301 128.73(16) 3_666 . ?
O3 Na3 O301 112.18(18) . . ?
O2 Na3 O1 92.18(11) 3_666 . ?
O3 Na3 O1 114.59(12) . . ?
O301 Na3 O1 113.57(16) . . ?
O2 Na3 C3 121.02(13) 3_666 . ?
O3 Na3 C3 114.81(13) . . ?
O301 Na3 C3 88.27(16) . . ?
O1 Na3 C3 29.59(11) . . ?
O2 Na3 C2 140.77(13) 3_666 . ?
O3 Na3 C2 89.70(12) . . ?
O301 Na3 C2 85.07(14) . . ?
O1 Na3 C2 51.73(11) . . ?
C3 Na3 C2 28.64(13) . . ?
O2 Na3 C31 117.39(12) 3_666 . ?
O3 Na3 C31 23.90(10) . . ?
O301 Na3 C31 94.88(17) . . ?
O1 Na3 C31 110.51(11) . . ?
C3 Na3 C31 99.24(13) . . ?
C2 Na3 C31 71.21(12) . . ?
O2 Na3 C1 125.51(12) 3_666 . ?
O3 Na3 C1 62.69(11) . . ?
O301 Na3 C1 105.75(15) . . ?
O1 Na3 C1 61.68(11) . . ?
C3 Na3 C1 52.16(12) . . ?
C2 Na3 C1 29.48(11) . . ?
C31 Na3 C1 49.67(11) . . ?
O2 Na3 Na2 46.62(8) 3_666 3_666 ?
O3 Na3 Na2 114.42(9) . 3_666 ?
O301 Na3 Na2 133.35(17) . 3_666 ?
O1 Na3 Na2 45.88(8) . 3_666 ?
C3 Na3 Na2 74.41(10) . 3_666 ?
C2 Na3 Na2 97.04(10) . 3_666 ?
C31 Na3 Na2 130.05(10) . 3_666 ?
C1 Na3 Na2 97.08(9) . 3_666 ?
O2 Na3 Na1 48.14(8) 3_666 3_666 ?
O3 Na3 Na1 45.75(8) . 3_666 ?
O301 Na3 Na1 132.02(15) . 3_666 ?
O1 Na3 Na1 114.39(9) . 3_666 ?
C3 Na3 Na1 137.76(11) . 3_666 ?
C2 Na3 Na1 127.01(10) . 3_666 ?
C31 Na3 Na1 69.55(9) . 3_666 ?
C1 Na3 Na1 97.65(9) . 3_666 ?
Na2 Na3 Na1 82.55(6) 3_666 3_666 ?
O2 Na3 Na2 85.99(9) 3_666 . ?
O3 Na3 Na2 28.94(8) . . ?
O301 Na3 Na2 135.99(16) . . ?
O1 Na3 Na2 87.00(8) . . ?
C3 Na3 Na2 95.36(10) . . ?
C2 Na3 Na2 78.22(9) . . ?
C31 Na3 Na2 41.20(8) . . ?
C1 Na3 Na2 48.84(8) . . ?
Na2 Na3 Na2 89.31(5) 3_666 . ?
Na1 Na3 Na2 48.81(4) 3_666 . ?
O2 Na3 Na1 85.73(9) 3_666 . ?
O3 Na3 Na1 89.04(9) . . ?
O301 Na3 Na1 135.49(13) . . ?
O1 Na3 Na1 26.80(7) . . ?
C3 Na3 Na1 47.31(9) . . ?
C2 Na3 Na1 55.22(9) . . ?
C31 Na3 Na1 90.61(9) . . ?
C1 Na3 Na1 48.82(8) . . ?
Na2 Na3 Na1 48.27(4) 3_666 . ?
Na1 Na3 Na1 91.13(5) 3_666 . ?
Na2 Na3 Na1 60.63(4) . . ?
C31 O3 Na1 158.5(3) . 3_666 ?
C31 O3 Na3 112.2(2) . . ?
Na1 O3 Na3 88.44(11) 3_666 . ?
C31 O3 Na2 88.9(2) . . ?
Na1 O3 Na2 84.24(11) 3_666 . ?
Na3 O3 Na2 123.27(13) . . ?
O1 C3 C2 120.3(4) . . ?
O1 C3 C4 121.9(4) . . ?
C2 C3 C4 117.8(4) . . ?
O1 C3 Na3 62.4(2) . . ?
C2 C3 Na3 86.0(2) . . ?
C4 C3 Na3 120.9(3) . . ?
O1 C3 Na1 43.95(18) . . ?
C2 C3 Na1 94.2(3) . . ?
C4 C3 Na1 133.5(3) . . ?
Na3 C3 Na1 92.39(13) . . ?
C9 C4 C3 117.9(4) . . ?
C9 C4 C5 121.2(4) . . ?
C3 C4 C5 120.9(4) . . ?
C6 C5 C8 110.8(5) . . ?
C6 C5 C4 111.4(4) . . ?
C8 C5 C4 109.5(4) . . ?
C6 C5 C7 106.1(4) . . ?
C8 C5 C7 107.1(5) . . ?
C4 C5 C7 111.8(4) . . ?
C10 C9 C4 124.8(4) . . ?
C15 C10 C9 116.5(4) . . ?
C15 C10 C11 122.1(5) . . ?
C9 C10 C11 121.4(5) . . ?
C13B C11 C14A 140.5(10) . . ?
C13B C11 C10 110.3(9) . . ?
C14A C11 C10 108.6(6) . . ?
C13B C11 C12A 52.2(13) . . ?
C14A C11 C12A 107.2(10) . . ?
C10 C11 C12A 109.9(6) . . ?
C13B C11 C12B 110.3(18) . . ?
C14A C11 C12B 47.0(15) . . ?
C10 C11 C12B 111.2(11) . . ?
C12A C11 C12B 62.2(16) . . ?
C13B C11 C13A 59.5(14) . . ?
C14A C11 C13A 110.9(9) . . ?
C10 C11 C13A 111.9(6) . . ?
C12A C11 C13A 108.1(10) . . ?
C12B C11 C13A 136.3(12) . . ?
C13B C11 C14B 109(2) . . ?
C14A C11 C14B 64.6(17) . . ?
C10 C11 C14B 107.8(9) . . ?
C12A C11 C14B 142.0(10) . . ?
C12B C11 C14B 108(2) . . ?
C13A C11 C14B 51.1(17) . . ?
C10 C15 C2 123.1(5) . . ?
C29 C16 C17 120.0(4) . . ?
C29 C16 C1 120.3(4) . . ?
C17 C16 C1 119.7(3) . . ?
C29 C16 Na1 127.6(3) . . ?
C17 C16 Na1 63.8(2) . . ?
C1 C16 Na1 81.0(2) . . ?
O2 C17 C16 120.2(4) . . ?
O2 C17 C18 121.3(4) . . ?
C16 C17 C18 118.4(4) . . ?
O2 C17 Na1 62.3(2) . . ?
C16 C17 Na1 88.2(3) . . ?
C18 C17 Na1 118.5(3) . . ?
O2 C17 Na2 43.99(18) . . ?
C16 C17 Na2 93.5(2) . . ?
C18 C17 Na2 133.8(3) . . ?
Na1 C17 Na2 93.22(13) . . ?
C23 C18 C17 118.2(4) . . ?
C23 C18 C19 120.7(4) . . ?
C17 C18 C19 121.1(4) . . ?
C21 C19 C20 110.2(5) . . ?
C21 C19 C22 106.8(5) . . ?
C20 C19 C22 107.3(5) . . ?
C21 C19 C18 110.7(4) . . ?
C20 C19 C18 109.7(4) . . ?
C22 C19 C18 112.1(4) . . ?
C18 C23 C24 124.0(4) . . ?
C29 C24 C23 116.7(4) . . ?
C29 C24 C25 122.9(4) . . ?
C23 C24 C25 120.3(4) . . ?
C27 C25 C28 108.4(5) . . ?
C27 C25 C26 109.7(5) . . ?
C28 C25 C26 106.4(5) . . ?
C27 C25 C24 111.3(4) . . ?
C28 C25 C24 112.0(4) . . ?
C26 C25 C24 108.8(4) . . ?
C24 C29 C16 122.7(4) . . ?
C43 C30 C31 119.2(4) . . ?
C43 C30 C1 120.4(4) . . ?
C31 C30 C1 120.4(3) . . ?
C43 C30 Na2 127.8(3) . . ?
C31 C30 Na2 64.7(2) . . ?
C1 C30 Na2 79.8(2) . . ?
O3 C31 C30 119.6(4) . . ?
O3 C31 C32 122.2(4) . . ?
C30 C31 C32 118.2(4) . . ?
O3 C31 Na2 61.4(2) . . ?
C30 C31 Na2 87.0(2) . . ?
C32 C31 Na2 120.2(3) . . ?
O3 C31 Na3 43.88(18) . . ?
C30 C31 Na3 92.1(3) . . ?
C32 C31 Na3 135.9(3) . . ?
Na2 C31 Na3 90.66(12) . . ?
C37 C32 C31 118.8(4) . . ?
C37 C32 C33 119.8(4) . . ?
C31 C32 C33 121.4(4) . . ?
C34 C33 C36 107.9(4) . . ?
C34 C33 C35 106.8(5) . . ?
C36 C33 C35 109.6(4) . . ?
C34 C33 C32 112.3(4) . . ?
C36 C33 C32 111.2(4) . . ?
C35 C33 C32 108.9(4) . . ?
C32 C37 C38 123.6(4) . . ?
C43 C38 C37 116.4(4) . . ?
C43 C38 C39 123.4(4) . . ?
C37 C38 C39 120.2(4) . . ?
C41 C39 C38 112.1(4) . . ?
C41 C39 C40 108.0(5) . . ?
C38 C39 C40 110.2(5) . . ?
C41 C39 C42 108.0(5) . . ?
C38 C39 C42 108.7(4) . . ?
C40 C39 C42 109.9(5) . . ?
C38 C43 C30 123.7(4) . . ?
C101 O101 Na1 176.6(5) . . ?
O101 C101 C106 125.1(6) . . ?
O101 C101 C102 120.1(6) . . ?
C106 C101 C102 114.8(5) . . ?
C103 C102 C101 112.3(8) . . ?
C103 C102 C107 114.6(10) . . ?
C101 C102 C107 107.7(8) . . ?
C102 C103 C104 107.5(11) . . ?
C105 C104 C103 107.5(9) . . ?
C106 C105 C104 112.9(9) . . ?
C105 C106 C101 110.5(8) . . ?
C105 C106 C108 112.9(7) . . ?
C101 C106 C108 114.3(6) . . ?
C201 O201 Na2 172.5(8) . . ?
O201 C201 C206 141.4(11) . . ?
O201 C201 C202 109.9(10) . . ?
C206 C201 C202 108.6(10) . . ?
C203 C202 C207 113.9(15) . . ?
C203 C202 C201 119.2(14) . . ?
C207 C202 C201 108.6(13) . . ?
C204 C203 C202 101.2(14) . . ?
C203 C204 C205 125.8(15) . . ?
C206 C205 C204 105.3(13) . . ?
C205 C206 C201 112.4(11) . . ?
C205 C206 C208 109.9(11) . . ?
C201 C206 C208 113.5(10) . . ?
C301 O301 Na3 158.6(6) . . ?
O301 C301 C302 131.0(9) . . ?
O301 C301 C306 112.6(7) . . ?
C302 C301 C306 116.3(9) . . ?
C301 C302 C307 117.2(10) . . ?
C301 C302 C303 109.0(8) . . ?
C307 C302 C303 111.3(11) . . ?
C304 C303 C302 100.3(11) . . ?
C305 C304 C303 113.2(11) . . ?
C304 C305 C306 106.4(11) . . ?
C308 C306 C301 117.4(10) . . ?
C308 C306 C305 113.9(11) . . ?
C301 C306 C305 106.0(9) . . ?
O3B Na1B O401 127.16(16) 3_574 . ?
O3B Na1B O1B 94.67(11) 3_574 . ?
O401 Na1B O1B 113.97(18) . . ?
O3B Na1B O2B 92.91(11) 3_574 . ?
O401 Na1B O2B 112.48(15) . . ?
O1B Na1B O2B 113.38(12) . . ?
O3B Na1B C17B 121.84(13) 3_574 . ?
O401 Na1B C17B 86.94(15) . . ?
O1B Na1B C17B 113.89(13) . . ?
O2B Na1B C17B 29.94(11) . . ?
O3B Na1B C16B 141.98(12) 3_574 . ?
O401 Na1B C16B 84.63(14) . . ?
O1B Na1B C16B 88.69(11) . . ?
O2B Na1B C16B 51.81(11) . . ?
C17B Na1B C16B 28.70(12) . . ?
O3B Na1B C3B 118.00(12) 3_574 . ?
O401 Na1B C3B 96.93(18) . . ?
O1B Na1B C3B 23.33(10) . . ?
O2B Na1B C3B 109.29(12) . . ?
C17B Na1B C3B 98.54(13) . . ?
C16B Na1B C3B 70.49(12) . . ?
O3B Na1B C1B 127.07(12) 3_574 . ?
O401 Na1B C1B 105.71(15) . . ?
O1B Na1B C1B 62.01(11) . . ?
O2B Na1B C1B 61.30(11) . . ?
C17B Na1B C1B 51.92(12) . . ?
C16B Na1B C1B 29.10(10) . . ?
C3B Na1B C1B 49.01(11) . . ?
O3B Na1B Na3B 47.04(8) 3_574 3_574 ?
O401 Na1B Na3B 131.00(17) . 3_574 ?
O1B Na1B Na3B 115.01(9) . 3_574 ?
O2B Na1B Na3B 46.24(8) . 3_574 ?
C17B Na1B Na3B 74.81(10) . 3_574 ?
C16B Na1B Na3B 97.65(9) . 3_574 ?
C3B Na1B Na3B 130.14(10) . 3_574 ?
C1B Na1B Na3B 97.92(9) . 3_574 ?
O3B Na1B Na2B 48.84(8) 3_574 3_574 ?
O401 Na1B Na2B 133.65(14) . 3_574 ?
O1B Na1B Na2B 46.13(8) . 3_574 ?
O2B Na1B Na2B 113.84(9) . 3_574 ?
C17B Na1B Na2B 137.62(11) . 3_574 ?
C16B Na1B Na2B 126.60(10) . 3_574 ?
C3B Na1B Na2B 69.37(9) . 3_574 ?
C1B Na1B Na2B 97.61(9) . 3_574 ?
Na3B Na1B Na2B 82.85(6) 3_574 3_574 ?
O3B Na1B Na2B 86.72(9) 3_574 . ?
O401 Na1B Na2B 134.79(13) . . ?
O1B Na1B Na2B 87.94(8) . . ?
O2B Na1B Na2B 26.80(7) . . ?
C17B Na1B Na2B 47.89(9) . . ?
C16B Na1B Na2B 55.52(8) . . ?
C3B Na1B Na2B 89.42(9) . . ?
C1B Na1B Na2B 48.83(8) . . ?
Na3B Na1B Na2B 49.10(4) 3_574 . ?
Na2B Na1B Na2B 90.44(5) 3_574 . ?
O3B Na1B Na3B 87.56(9) 3_574 . ?
O401 Na1B Na3B 136.99(16) . . ?
O1B Na1B Na3B 28.27(7) . . ?
O2B Na1B Na3B 86.50(8) . . ?
C17B Na1B Na3B 95.17(10) . . ?
C16B Na1B Na3B 77.76(9) . . ?
C3B Na1B Na3B 40.20(8) . . ?
C1B Na1B Na3B 48.73(8) . . ?
Na3B Na1B Na3B 90.42(5) 3_574 . ?
Na2B Na1B Na3B 48.87(4) 3_574 . ?
Na2B Na1B Na3B 60.21(4) . . ?
C3B O1B Na2B 158.2(3) . 3_574 ?
C3B O1B Na1B 113.8(2) . . ?
Na2B O1B Na1B 87.19(11) 3_574 . ?
C3B O1B Na3B 87.1(2) . . ?
Na2B O1B Na3B 85.06(11) 3_574 . ?
Na1B O1B Na3B 124.69(13) . . ?
C16B C1B C2B 113.5(3) . . ?
C16B C1B C30B 112.7(3) . . ?
C2B C1B C30B 112.3(3) . . ?
C16B C1B Na1B 70.3(2) . . ?
C2B C1B Na1B 89.8(2) . . ?
C30B C1B Na1B 152.0(3) . . ?
O1B Na2B O2B 94.67(11) 3_574 . ?
O1B Na2B O501 124.83(16) 3_574 . ?
O2B Na2B O501 115.00(17) . . ?
O1B Na2B O3B 92.32(11) 3_574 . ?
O2B Na2B O3B 112.94(12) . . ?
O501 Na2B O3B 114.12(17) . . ?
O1B Na2B C31B 121.22(13) 3_574 . ?
O2B Na2B C31B 113.37(13) . . ?
O501 Na2B C31B 89.41(16) . . ?
O3B Na2B C31B 29.82(11) . . ?
O1B Na2B C30B 141.02(12) 3_574 . ?
O2B Na2B C30B 88.49(12) . . ?
O501 Na2B C30B 87.75(16) . . ?
O3B Na2B C30B 51.50(10) . . ?
C31B Na2B C30B 28.41(12) . . ?
O1B Na2B C17B 118.24(12) 3_574 . ?
O2B Na2B C17B 23.57(10) . . ?
O501 Na2B C17B 98.38(17) . . ?
O3B Na2B C17B 109.06(12) . . ?
C31B Na2B C17B 98.12(13) . . ?
C30B Na2B C17B 70.34(12) . . ?
O1B Na2B Na1B 46.68(8) 3_574 3_574 ?
O2B Na2B Na1B 114.04(9) . 3_574 ?
O501 Na2B Na1B 130.82(16) . 3_574 ?
O3B Na2B Na1B 45.93(8) . 3_574 ?
C31B Na2B Na1B 74.56(10) . 3_574 ?
C30B Na2B Na1B 96.93(9) . 3_574 ?
C17B Na2B Na1B 129.36(9) . 3_574 ?
O1B Na2B Na3B 49.02(8) 3_574 3_574 ?
O2B Na2B Na3B 46.00(8) . 3_574 ?
O501 Na2B Na3B 132.32(15) . 3_574 ?
O3B Na2B Na3B 113.40(9) . 3_574 ?
C31B Na2B Na3B 136.88(11) . 3_574 ?
C30B Na2B Na3B 126.06(10) . 3_574 ?
C17B Na2B Na3B 69.47(9) . 3_574 ?
Na1B Na2B Na3B 82.33(6) 3_574 3_574 ?
O1B Na2B Na1B 87.32(8) 3_574 . ?
O2B Na2B Na1B 28.03(8) . . ?
O501 Na2B Na1B 138.69(16) . . ?
O3B Na2B Na1B 86.29(8) . . ?
C31B Na2B Na1B 94.74(10) . . ?
C30B Na2B Na1B 77.52(9) . . ?
C17B Na2B Na1B 40.33(8) . . ?
Na1B Na2B Na1B 89.56(5) 3_574 . ?
Na3B Na2B Na1B 48.60(4) 3_574 . ?
O1B Na2B Na3B 86.05(9) 3_574 . ?
O2B Na2B Na3B 87.57(9) . . ?
O501 Na2B Na3B 137.06(14) . . ?
O3B Na2B Na3B 26.74(7) . . ?
C31B Na2B Na3B 47.66(9) . . ?
C30B Na2B Na3B 55.23(8) . . ?
C17B Na2B Na3B 89.33(9) . . ?
Na1B Na2B Na3B 48.36(4) 3_574 . ?
Na3B Na2B Na3B 89.98(5) 3_574 . ?
Na1B Na2B Na3B 60.07(4) . . ?
C17B O2B Na3B 158.0(3) . 3_574 ?
C17B O2B Na2B 113.4(2) . . ?
Na3B O2B Na2B 87.73(11) 3_574 . ?
C17B O2B Na1B 87.6(2) . . ?
Na3B O2B Na1B 84.63(11) 3_574 . ?
Na2B O2B Na1B 125.17(13) . . ?
C15B C2B C3B 119.5(4) . . ?
C15B C2B C1B 120.8(4) . . ?
C3B C2B C1B 119.6(4) . . ?
C15B C2B Na3B 127.6(3) . . ?
C3B C2B Na3B 63.7(2) . . ?
C1B C2B Na3B 81.1(2) . . ?
O2B Na3B O3B 95.16(11) 3_574 . ?
O2B Na3B O601 129.30(17) 3_574 . ?
O3B Na3B O601 109.41(19) . . ?
O2B Na3B O1B 91.85(11) 3_574 . ?
O3B Na3B O1B 112.68(12) . . ?
O601 Na3B O1B 116.20(16) . . ?
O2B Na3B C3B 120.72(13) 3_574 . ?
O3B Na3B C3B 113.38(13) . . ?
O601 Na3B C3B 89.66(15) . . ?
O1B Na3B C3B 29.88(11) . . ?
O2B Na3B C2B 140.69(13) 3_574 . ?
O3B Na3B C2B 88.31(11) . . ?
O601 Na3B C2B 85.20(16) . . ?
O1B Na3B C2B 51.50(11) . . ?
C3B Na3B C2B 28.56(12) . . ?
O2B Na3B C31B 118.70(12) 3_574 . ?
O3B Na3B C31B 23.54(10) . . ?
O601 Na3B C31B 92.41(19) . . ?
O1B Na3B C31B 108.79(11) . . ?
C3B Na3B C31B 98.11(13) . . ?
C2B Na3B C31B 70.16(11) . . ?
O2B Na3B Na1B 49.13(8) 3_574 3_574 ?
O3B Na3B Na1B 46.41(8) . 3_574 ?
O601 Na3B Na1B 130.61(16) . 3_574 ?
O1B Na3B Na1B 113.16(9) . 3_574 ?
C3B Na3B Na1B 137.00(11) . 3_574 ?
C2B Na3B Na1B 126.21(10) . 3_574 ?
C31B Na3B Na1B 69.86(9) . 3_574 ?
O2B Na3B Na2B 46.27(8) 3_574 3_574 ?
O3B Na3B Na2B 114.36(10) . 3_574 ?
O601 Na3B Na2B 136.21(19) . 3_574 ?
O1B Na3B Na2B 45.91(8) . 3_574 ?
C3B Na3B Na2B 74.47(10) . 3_574 ?
C2B Na3B Na2B 96.99(10) . 3_574 ?
C31B Na3B Na2B 129.59(10) . 3_574 ?
Na1B Na3B Na2B 82.31(6) 3_574 3_574 ?
O2B Na3B Na1B 85.76(9) 3_574 . ?
O3B Na3B Na1B 87.01(9) . . ?
O601 Na3B Na1B 137.28(15) . . ?
O1B Na3B Na1B 27.05(7) . . ?
C3B Na3B Na1B 48.05(10) . . ?
C2B Na3B Na1B 55.26(9) . . ?
C31B Na3B Na1B 88.78(9) . . ?
Na1B Na3B Na1B 89.58(5) 3_574 . ?
Na2B Na3B Na1B 48.80(4) 3_574 . ?
O2B Na3B Na2B 87.59(9) 3_574 . ?
O3B Na3B Na2B 27.81(8) . . ?
O601 Na3B Na2B 132.53(19) . . ?
O1B Na3B Na2B 86.26(8) . . ?
C3B Na3B Na2B 94.97(10) . . ?
C2B Na3B Na2B 77.51(9) . . ?
C31B Na3B Na2B 40.15(8) . . ?
Na1B Na3B Na2B 48.78(4) 3_574 . ?
Na2B Na3B Na2B 90.02(5) 3_574 . ?
Na1B Na3B Na2B 59.73(4) . . ?
C31B O3B Na1B 159.5(3) . 3_574 ?
C31B O3B Na3B 113.1(2) . . ?
Na1B O3B Na3B 86.54(11) 3_574 . ?
C31B O3B Na2B 87.7(2) . . ?
Na1B O3B Na2B 85.23(11) 3_574 . ?
Na3B O3B Na2B 125.45(13) . . ?
O1B C3B C2B 120.1(4) . . ?
O1B C3B C4B 122.0(4) . . ?
C2B C3B C4B 117.8(4) . . ?
O1B C3B Na3B 63.0(2) . . ?
C2B C3B Na3B 87.7(2) . . ?
C4B C3B Na3B 117.8(3) . . ?
O1B C3B Na1B 42.82(18) . . ?
C2B C3B Na1B 92.9(3) . . ?
C4B C3B Na1B 136.5(3) . . ?
Na3B C3B Na1B 91.75(13) . . ?
C9B C4B C3B 118.6(4) . . ?
C9B C4B C5B 120.7(4) . . ?
C3B C4B C5B 120.7(4) . . ?
C6B C5B C8B 110.5(5) . . ?
C6B C5B C7B 106.5(5) . . ?
C8B C5B C7B 106.4(5) . . ?
C6B C5B C4B 111.3(4) . . ?
C8B C5B C4B 109.7(4) . . ?
C7B C5B C4B 112.3(4) . . ?
C4B C9B C10B 124.3(5) . . ?
C15B C10B C9B 116.4(4) . . ?
C15B C10B C11B 122.0(5) . . ?
C9B C10B C11B 121.6(5) . . ?
C13C C11B C13D 39.6(9) . . ?
C13C C11B C14D 132.5(12) . . ?
C13D C11B C14D 112.4(14) . . ?
C13C C11B C12C 116.7(13) . . ?
C13D C11B C12C 139.9(11) . . ?
C14D C11B C12C 54.1(12) . . ?
C13C C11B C10B 113.7(7) . . ?
C13D C11B C10B 112.0(9) . . ?
C14D C11B C10B 113.1(11) . . ?
C12C C11B C10B 107.8(7) . . ?
C13C C11B C12D 66.9(12) . . ?
C13D C11B C12D 104.8(13) . . ?
C14D C11B C12D 105.2(14) . . ?
C12C C11B C12D 55.5(11) . . ?
C10B C11B C12D 108.7(8) . . ?
C13C C11B C14C 110.4(11) . . ?
C13D C11B C14C 73.7(11) . . ?
C14D C11B C14C 46.8(11) . . ?
C12C C11B C14C 100.6(12) . . ?
C10B C11B C14C 106.6(7) . . ?
C12D C11B C14C 142.1(9) . . ?
C10B C15B C2B 123.2(4) . . ?
C29B C16B C17B 119.7(4) . . ?
C29B C16B C1B 120.3(4) . . ?
C17B C16B C1B 120.0(3) . . ?
C29B C16B Na1B 128.5(3) . . ?
C17B C16B Na1B 64.4(2) . . ?
C1B C16B Na1B 80.6(2) . . ?
O2B C17B C16B 120.0(3) . . ?
O2B C17B C18B 121.6(4) . . ?
C16B C17B C18B 118.4(4) . . ?
O2B C17B Na1B 62.50(19) . . ?
C16B C17B Na1B 86.9(2) . . ?
C18B C17B Na1B 120.1(3) . . ?
O2B C17B Na2B 42.98(18) . . ?
C16B C17B Na2B 93.6(2) . . ?
C18B C17B Na2B 134.0(3) . . ?
Na1B C17B Na2B 91.78(12) . . ?
C23B C18B C17B 118.1(4) . . ?
C23B C18B C19B 120.6(4) . . ?
C17B C18B C19B 121.3(4) . . ?
C21B C19B C18B 111.3(4) . . ?
C21B C19B C20B 111.1(4) . . ?
C18B C19B C20B 109.5(4) . . ?
C21B C19B C22B 106.9(4) . . ?
C18B C19B C22B 111.9(4) . . ?
C20B C19B C22B 106.0(4) . . ?
C18B C23B C24B 124.5(4) . . ?
C23B C24B C29B 116.7(4) . . ?
C23B C24B C25B 120.1(4) . . ?
C29B C24B C25B 123.2(4) . . ?
C26B C25B C28B 109.8(6) . . ?
C26B C25B C24B 111.2(4) . . ?
C28B C25B C24B 107.7(5) . . ?
C26B C25B C27B 108.4(5) . . ?
C28B C25B C27B 107.3(6) . . ?
C24B C25B C27B 112.4(4) . . ?
C16B C29B C24B 122.6(4) . . ?
C43B C30B C31B 120.1(4) . . ?
C43B C30B C1B 119.7(4) . . ?
C31B C30B C1B 120.2(3) . . ?
C43B C30B Na2B 127.5(3) . . ?
C31B C30B Na2B 64.2(2) . . ?
C1B C30B Na2B 81.1(2) . . ?
O3B C31B C30B 120.4(3) . . ?
O3B C31B C32B 121.5(4) . . ?
C30B C31B C32B 118.1(4) . . ?
O3B C31B Na2B 62.5(2) . . ?
C30B C31B Na2B 87.3(2) . . ?
C32B C31B Na2B 118.7(3) . . ?
O3B C31B Na3B 43.39(18) . . ?
C30B C31B Na3B 93.7(2) . . ?
C32B C31B Na3B 134.8(3) . . ?
Na2B C31B Na3B 92.19(12) . . ?
C37B C32B C31B 118.3(4) . . ?
C37B C32B C33B 120.7(4) . . ?
C31B C32B C33B 121.0(4) . . ?
C35B C33B C34B 110.0(5) . . ?
C35B C33B C32B 111.3(4) . . ?
C34B C33B C32B 109.5(4) . . ?
C35B C33B C36B 107.3(5) . . ?
C34B C33B C36B 106.8(5) . . ?
C32B C33B C36B 111.9(4) . . ?
C38B C37B C32B 124.2(4) . . ?
C43B C38B C37B 116.8(4) . . ?
C43B C38B C39B 122.4(4) . . ?
C37B C38B C39B 120.8(4) . . ?
C41B C39B C40B 109.7(5) . . ?
C41B C39B C38B 109.4(4) . . ?
C40B C39B C38B 112.2(4) . . ?
C41B C39B C42B 107.6(4) . . ?
C40B C39B C42B 107.5(4) . . ?
C38B C39B C42B 110.4(4) . . ?
C38B C43B C30B 122.5(4) . . ?
C401 O401 Na1B 152.5(6) . . ?
O401 C401 C402 127.5(8) . . ?
O401 C401 C406 116.1(7) . . ?
C402 C401 C406 116.5(7) . . ?
C401 C402 C407 115.7(8) . . ?
C401 C402 C403 105.6(7) . . ?
C407 C402 C403 112.5(9) . . ?
C404 C403 C402 104.4(9) . . ?
C403 C404 C405 112.8(9) . . ?
C404 C405 C406 109.9(10) . . ?
C408 C406 C401 116.9(9) . . ?
C408 C406 C405 115.6(10) . . ?
C401 C406 C405 104.5(8) . . ?
C501 O501 Na2B 173.0(5) . . ?
O501 C501 C506 122.4(7) . . ?
O501 C501 C502 121.8(7) . . ?
C506 C501 C502 115.5(6) . . ?
C501 C502 C507 112.0(7) . . ?
C501 C502 C503 109.6(7) . . ?
C507 C502 C503 112.7(7) . . ?
C504 C503 C502 111.6(8) . . ?
C505 C504 C503 109.8(7) . . ?
C504 C505 C506 113.1(8) . . ?
C501 C506 C505 109.8(6) . . ?
C501 C506 C508 112.8(6) . . ?
C505 C506 C508 114.2(7) . . ?
C601 O601 Na3B 164.2(7) . . ?
O601 C601 C602 132.8(10) . . ?
O601 C601 C606 108.0(10) . . ?
C602 C601 C606 118.6(10) . . ?
C607 C602 C601 118.4(15) . . ?
C607 C602 C603 111.2(14) . . ?
C601 C602 C603 120.5(12) . . ?
C602 C603 C604 106.8(11) . . ?
C605 C604 C603 110.3(15) . . ?
C604 C605 C606 111.9(15) . . ?
C608 C606 C601 114.2(12) . . ?
C608 C606 C605 109.9(17) . . ?
C601 C606 C605 108.8(11) . . ?
O801 O801 C802 121(3) 3_665 3_665 ?
O801 O801 C804 78(2) 3_665 3_665 ?
C802 O801 C804 47.7(15) 3_665 3_665 ?
O801 O801 C802 32.8(19) 3_665 . ?
C802 O801 C802 153.8(15) 3_665 . ?
C804 O801 C802 108.5(14) 3_665 . ?
O801 C802 C801 139(3) 3_665 . ?
O801 C802 O801 26.2(15) 3_665 . ?
C801 C802 O801 115(2) . . ?
O801 C804 O803 103(2) 3_665 . ?
C902 C901 C909 68.9(15) . . ?
C902 C901 C906 40.8(17) . . ?
C909 C901 C906 28.1(16) . . ?
C901 C902 C906 105(3) . . ?
C901 C902 C909 69.1(15) . . ?
C906 C902 C909 36(3) . . ?
C905 O901 C906 154(5) . . ?
O901 C905 C904 136(5) . . ?
C902 C906 O901 137(4) . . ?
C902 C906 C901 34(2) . . ?
O901 C906 C901 103(4) . . ?
O902 C907 C908 127(5) . . ?
C909 O902 C907 135(5) . . ?
O902 C909 C902 159(5) . . ?
O902 C909 C901 127(5) . . ?
C902 C909 C901 42(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O3 2.291(3) 3_666 ?
Na1 O101 2.291(4) . ?
Na1 O1 2.302(3) . ?
Na1 O2 2.385(3) . ?
Na1 C17 2.693(4) . ?
Na1 C16 3.001(4) . ?
Na1 C3 3.067(5) . ?
Na1 Na2 3.133(2) 3_666 ?
Na1 Na3 3.197(2) 3_666 ?
Na1 Na3 4.169(2) . ?
Na1 Na2 4.181(2) . ?
O1 C3 1.334(5) . ?
O1 Na2 2.264(3) 3_666 ?
O1 Na3 2.393(3) . ?
C1 C2 1.542(6) . ?
C1 C30 1.550(6) . ?
C1 C16 1.552(6) . ?
C1 Na3 3.080(4) . ?
C1 Na2 3.118(4) . ?
Na2 O1 2.264(3) 3_666 ?
Na2 O201 2.285(5) . ?
Na2 O2 2.285(3) . ?
Na2 O3 2.380(3) . ?
Na2 C31 2.709(4) . ?
Na2 C30 2.993(4) . ?
Na2 C17 3.049(4) . ?
Na2 Na1 3.133(2) 3_666 ?
Na2 Na3 3.140(2) 3_666 ?
Na2 Na3 4.112(2) . ?
O2 C17 1.336(5) . ?
O2 Na3 2.274(3) 3_666 ?
C2 C15 1.394(6) . ?
C2 C3 1.424(6) . ?
C2 Na3 2.963(4) . ?
Na3 O2 2.274(3) 3_666 ?
Na3 O3 2.293(3) . ?
Na3 O301 2.308(5) . ?
Na3 C3 2.699(4) . ?
Na3 C31 3.063(4) . ?
Na3 Na2 3.140(2) 3_666 ?
Na3 Na1 3.197(2) 3_666 ?
O3 C31 1.340(5) . ?
O3 Na1 2.291(3) 3_666 ?
C3 C4 1.439(6) . ?
C4 C9 1.386(7) . ?
C4 C5 1.544(7) . ?
C5 C6 1.525(8) . ?
C5 C8 1.528(8) . ?
C5 C7 1.555(7) . ?
C9 C10 1.384(8) . ?
C10 C15 1.372(7) . ?
C10 C11 1.545(7) . ?
C11 C13B 1.42(2) . ?
C11 C14A 1.502(12) . ?
C11 C12A 1.545(13) . ?
C11 C12B 1.57(3) . ?
C11 C13A 1.579(15) . ?
C11 C14B 1.64(3) . ?
C16 C29 1.400(6) . ?
C16 C17 1.413(6) . ?
C17 C18 1.434(6) . ?
C18 C23 1.390(6) . ?
C18 C19 1.542(7) . ?
C19 C21 1.527(8) . ?
C19 C20 1.528(8) . ?
C19 C22 1.536(7) . ?
C23 C24 1.400(7) . ?
C24 C29 1.379(6) . ?
C24 C25 1.540(6) . ?
C25 C27 1.513(7) . ?
C25 C28 1.515(9) . ?
C25 C26 1.522(8) . ?
C30 C43 1.391(6) . ?
C30 C31 1.422(6) . ?
C31 C32 1.430(6) . ?
C32 C37 1.385(6) . ?
C32 C33 1.549(6) . ?
C33 C34 1.536(7) . ?
C33 C36 1.539(7) . ?
C33 C35 1.546(8) . ?
C37 C38 1.402(6) . ?
C38 C43 1.371(6) . ?
C38 C39 1.532(6) . ?
C39 C41 1.523(8) . ?
C39 C40 1.539(9) . ?
C39 C42 1.542(8) . ?
O101 C101 1.189(7) . ?
C101 C106 1.495(9) . ?
C101 C102 1.529(10) . ?
C102 C103 1.428(14) . ?
C102 C107 1.621(14) . ?
C103 C104 1.613(16) . ?
C104 C105 1.528(14) . ?
C105 C106 1.427(12) . ?
C106 C108 1.499(10) . ?
O201 C201 1.130(9) . ?
C201 C206 1.493(13) . ?
C201 C202 1.564(19) . ?
C202 C203 1.471(19) . ?
C202 C207 1.558(19) . ?
C203 C204 1.451(19) . ?
C204 C205 1.516(19) . ?
C205 C206 1.437(16) . ?
C206 C208 1.463(13) . ?
O301 C301 1.178(7) . ?
C301 C302 1.420(11) . ?
C301 C306 1.515(14) . ?
C302 C307 1.515(15) . ?
C302 C303 1.618(15) . ?
C303 C304 1.551(18) . ?
C304 C305 1.409(15) . ?
C305 C306 1.614(15) . ?
C306 C308 1.385(14) . ?
Na1B O3B 2.269(3) 3_574 ?
Na1B O401 2.288(4) . ?
Na1B O1B 2.293(3) . ?
Na1B O2B 2.375(3) . ?
Na1B C17B 2.676(4) . ?
Na1B C16B 2.964(4) . ?
Na1B C3B 3.085(5) . ?
Na1B C1B 3.106(4) . ?
Na1B Na3B 3.127(2) 3_574 ?
Na1B Na2B 3.148(2) 3_574 ?
Na1B Na2B 4.132(2) . ?
Na1B Na3B 4.146(2) . ?
O1B C3B 1.336(5) . ?
O1B Na2B 2.272(3) 3_574 ?
O1B Na3B 2.388(3) . ?
C1B C16B 1.531(5) . ?
C1B C2B 1.543(6) . ?
C1B C30B 1.555(6) . ?
Na2B O1B 2.272(3) 3_574 ?
Na2B O2B 2.279(3) . ?
Na2B O501 2.297(5) . ?
Na2B O3B 2.378(3) . ?
Na2B C31B 2.679(4) . ?
Na2B C30B 2.972(4) . ?
Na2B C17B 3.067(4) . ?
Na2B Na1B 3.148(2) 3_574 ?
Na2B Na3B 3.151(2) 3_574 ?
Na2B Na3B 4.152(2) . ?
O2B C17B 1.337(5) . ?
O2B Na3B 2.269(3) 3_574 ?
C2B C15B 1.389(6) . ?
C2B C3B 1.428(6) . ?
C2B Na3B 2.984(4) . ?
Na3B O2B 2.269(3) 3_574 ?
Na3B O3B 2.293(3) . ?
Na3B O601 2.324(5) . ?
Na3B C3B 2.677(4) . ?
Na3B C31B 3.071(4) . ?
Na3B Na1B 3.127(2) 3_574 ?
Na3B Na2B 3.151(2) 3_574 ?
O3B C31B 1.333(5) . ?
O3B Na1B 2.269(3) 3_574 ?
C3B C4B 1.434(6) . ?
C4B C9B 1.380(7) . ?
C4B C5B 1.552(7) . ?
C5B C6B 1.525(8) . ?
C5B C8B 1.533(8) . ?
C5B C7B 1.548(7) . ?
C9B C10B 1.386(7) . ?
C10B C15B 1.381(7) . ?
C10B C11B 1.538(7) . ?
C11B C13C 1.469(19) . ?
C11B C13D 1.48(2) . ?
C11B C14D 1.48(2) . ?
C11B C12C 1.499(16) . ?
C11B C12D 1.58(2) . ?
C11B C14C 1.641(15) . ?
C16B C29B 1.392(6) . ?
C16B C17B 1.425(6) . ?
C17B C18B 1.438(6) . ?
C18B C23B 1.384(6) . ?
C18B C19B 1.537(7) . ?
C19B C21B 1.514(8) . ?
C19B C20B 1.546(8) . ?
C19B C22B 1.546(7) . ?
C23B C24B 1.387(7) . ?
C24B C29B 1.394(6) . ?
C24B C25B 1.538(6) . ?
C25B C26B 1.512(8) . ?
C25B C28B 1.540(10) . ?
C25B C27B 1.538(9) . ?
C30B C43B 1.400(6) . ?
C30B C31B 1.415(6) . ?
C31B C32B 1.428(6) . ?
C32B C37B 1.394(6) . ?
C32B C33B 1.549(6) . ?
C33B C35B 1.524(8) . ?
C33B C34B 1.526(8) . ?
C33B C36B 1.550(7) . ?
C37B C38B 1.385(6) . ?
C38B C43B 1.379(6) . ?
C38B C39B 1.550(6) . ?
C39B C41B 1.516(8) . ?
C39B C40B 1.526(7) . ?
C39B C42B 1.553(7) . ?
O401 C401 1.166(7) . ?
C401 C402 1.473(10) . ?
C401 C406 1.531(12) . ?
C402 C407 1.494(13) . ?
C402 C403 1.596(13) . ?
C403 C404 1.490(16) . ?
C404 C405 1.498(14) . ?
C405 C406 1.546(13) . ?
C406 C408 1.428(13) . ?
O501 C501 1.207(8) . ?
C501 C506 1.483(9) . ?
C501 C502 1.512(11) . ?
C502 C507 1.537(12) . ?
C502 C503 1.545(11) . ?
C503 C504 1.541(13) . ?
C504 C505 1.485(12) . ?
C505 C506 1.522(10) . ?
C506 C508 1.527(10) . ?
O601 C601 1.150(9) . ?
C601 C602 1.440(13) . ?
C601 C606 1.528(13) . ?
C602 C607 1.374(15) . ?
C602 C603 1.478(14) . ?
C603 C604 1.543(16) . ?
C604 C605 1.497(17) . ?
C605 C606 1.543(16) . ?
C606 C608 1.419(15) . ?
O801 O801 0.90(3) 3_665 ?
O801 C802 1.10(2) 3_665 ?
O801 C804 1.31(3) 3_665 ?
O801 C802 1.74(3) . ?
C801 C802 1.28(3) . ?
C802 O801 1.10(2) 3_665 ?
O803 C804 1.59(4) . ?
C804 O801 1.31(3) 3_665 ?
C901 C902 0.99(6) . ?
C901 C909 1.39(3) . ?
C901 C906 1.72(5) . ?
C902 C906 1.17(3) . ?
C902 C909 1.39(3) . ?
O901 C905 1.16(2) . ?
O901 C906 1.17(2) . ?
C904 C905 1.17(3) . ?
C907 O902 1.17(2) . ?
C907 C908 1.39(3) . ?
O902 C909 1.16(2) . ?
