#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/02/4300243.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_4300243
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    135(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      135(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.89
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4727
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1455
_refine_ls_number_reflns         23140
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0968
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.005
_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          0.2774
_refine_ls_wR_factor_ref         0.3336
_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               4300243
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) 0.56199(6) 0.55458(7) 0.0328(4) Uani 1 1 d . . .
O1 O 0.50954(11) 0.59980(10) 0.52646(12) 0.0302(6) Uani 1 1 d . . .
C1 C 0.45003(15) 0.58065(15) 0.41266(18) 0.0266(8) Uani 1 1 d . . .
H1A H 0.4668 0.5547 0.4409 0.032 Uiso 1 1 calc R . .
Na2 Na 0.44930(6) 0.45755(6) 0.40697(7) 0.0342(4) Uani 1 1 d . . .
O2 O 0.39923(10) 0.49812(10) 0.48015(13) 0.0294(6) Uani 1 1 d . . .
C2 C 0.47513(16) 0.63464(15) 0.43010(19) 0.0306(9) Uani 1 1 d . A .
Na3 Na 0.56909(6) 0.56421(6) 0.45207(7) 0.0321(4) Uani 1 1 d . . .
O3 O 0.53053(11) 0.50305(10) 0.38605(12) 0.0283(6) Uani 1 1 d . . .
C3 C 0.50189(16) 0.64112(15) 0.48880(19) 0.0312(9) Uani 1 1 d . . .
C4 C 0.52203(18) 0.69290(16) 0.5046(2) 0.0377(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) 0.6896(2) 0.6217(2) 0.0588(14) Uani 1 1 d . . .
H6A H 0.5058 0.6533 0.6186 0.088 Uiso 1 1 calc R . .
H6B H 0.4861 0.7121 0.6210 0.088 Uiso 1 1 calc R . .
H6C H 0.5375 0.6947 0.6598 0.088 Uiso 1 1 calc R . .
C7 C 0.5681(3) 0.7621(2) 0.5751(3) 0.0686(17) Uani 1 1 d . . .
H7A H 0.5863 0.7670 0.6146 0.103 Uiso 1 1 calc R . .
H7B H 0.5363 0.7837 0.5730 0.103 Uiso 1 1 calc R . .
H7C H 0.5916 0.7722 0.5427 0.103 Uiso 1 1 calc R . .
C8 C 0.6043(2) 0.6709(2) 0.5701(3) 0.0556(13) Uani 1 1 d . . .
H8A H 0.5959 0.6340 0.5663 0.083 Uiso 1 1 calc R . .
H8B H 0.6229 0.6771 0.6091 0.083 Uiso 1 1 calc R . .
H8C H 0.6268 0.6814 0.5370 0.083 Uiso 1 1 calc R . .
C9 C 0.51307(19) 0.73335(17) 0.4623(2) 0.0442(12) Uani 1 1 d . . .
H9A H 0.5250 0.7670 0.4734 0.053 Uiso 1 1 calc R . .
C10 C 0.48762(19) 0.72732(18) 0.4046(2) 0.0457(12) Uani 1 1 d . A .
C11 C 0.4783(2) 0.77489(19) 0.3608(3) 0.0616(16) Uani 1 1 d . . .
C12A C 0.5327(5) 0.8021(5) 0.3481(8) 0.112(5) Uani 0.70 1 d P A 1
H12A H 0.5511 0.8099 0.3867 0.168 Uiso 0.70 1 calc PR A 1
H12B H 0.5262 0.8342 0.3255 0.168 Uiso 0.70 1 calc PR A 1
H12C H 0.5544 0.7788 0.3242 0.168 Uiso 0.70 1 calc PR A 1
C12B C 0.4917(19) 0.8285(8) 0.3946(12) 0.112(13) Uani 0.30 1 d P A 2
H12D H 0.5292 0.8367 0.3903 0.168 Uiso 0.30 1 calc PR A 2
H12E H 0.4841 0.8253 0.4378 0.168 Uiso 0.30 1 calc PR A 2
H12F H 0.4701 0.8562 0.3765 0.168 Uiso 0.30 1 calc PR A 2
C13A C 0.4513(7) 0.7576(4) 0.2967(6) 0.111(4) Uani 0.70 1 d P A 1
H13A H 0.4784 0.7438 0.2704 0.167 Uiso 0.70 1 calc PR A 1
H13B H 0.4344 0.7877 0.2771 0.167 Uiso 0.70 1 calc PR A 1
H13C H 0.4247 0.7309 0.3036 0.167 Uiso 0.70 1 calc PR A 1
C13B C 0.5098(11) 0.7695(9) 0.3074(11) 0.074(7) Uani 0.30 1 d P A 2
H13D H 0.5459 0.7813 0.3168 0.110 Uiso 0.30 1 calc PR A 2
H13E H 0.4944 0.7905 0.2743 0.110 Uiso 0.30 1 calc PR A 2
H13F H 0.5105 0.7331 0.2950 0.110 Uiso 0.30 1 calc PR A 2
C14A C 0.4443(7) 0.8151(5) 0.3929(7) 0.103(5) Uani 0.70 1 d P A 1
H14A H 0.4643 0.8292 0.4280 0.155 Uiso 0.70 1 calc PR A 1
H14B H 0.4121 0.7985 0.4067 0.155 Uiso 0.70 1 calc PR A 1
H14C H 0.4351 0.8431 0.3646 0.155 Uiso 0.70 1 calc PR A 1
C14B C 0.4142(10) 0.7752(14) 0.339(2) 0.128(15) Uani 0.30 1 d P A 2
H14D H 0.3924 0.7788 0.3744 0.192 Uiso 0.30 1 calc PR A 2
H14E H 0.4055 0.7427 0.3178 0.192 Uiso 0.30 1 calc PR A 2
H14F H 0.4074 0.8044 0.3111 0.192 Uiso 0.30 1 calc PR A 2
C15 C 0.47011(18) 0.67742(16) 0.3896(2) 0.0374(10) Uani 1 1 d . . .
H15A H 0.4541 0.6718 0.3507 0.045 Uiso 1 1 calc R A .
C16 C 0.38863(15) 0.57864(16) 0.42379(18) 0.0284(9) Uani 1 1 d . . .
C17 C 0.36684(16) 0.53518(16) 0.45561(18) 0.0301(9) Uani 1 1 d . . .
C18 C 0.30967(16) 0.53312(18) 0.4626(2) 0.0354(10) Uani 1 1 d . . .
C19 C 0.28331(18) 0.4875(2) 0.4979(2) 0.0470(12) Uani 1 1 d . . .
C20 C 0.3029(2) 0.4884(2) 0.5658(2) 0.0563(14) Uani 1 1 d . . .
H20A H 0.2889 0.4583 0.5869 0.084 Uiso 1 1 calc R . .
H20B H 0.2906 0.5202 0.5851 0.084 Uiso 1 1 calc R . .
H20C H 0.3416 0.4875 0.5679 0.084 Uiso 1 1 calc R . .
C21 C 0.2964(2) 0.4344(2) 0.4684(3) 0.0622(15) Uani 1 1 d . . .
H21A H 0.2830 0.4063 0.4935 0.093 Uiso 1 1 calc R . .
H21B H 0.3347 0.4310 0.4654 0.093 Uiso 1 1 calc R . .
H21C H 0.2798 0.4326 0.4278 0.093 Uiso 1 1 calc R . .
C22 C 0.2217(2) 0.4921(3) 0.4970(3) 0.076(2) Uani 1 1 d . . .
H22A H 0.2067 0.4616 0.5165 0.113 Uiso 1 1 calc R . .
H22B H 0.2082 0.4943 0.4549 0.113 Uiso 1 1 calc R . .
H22C H 0.2115 0.5233 0.5191 0.113 Uiso 1 1 calc R . .
C23 C 0.27849(17) 0.57383(19) 0.4372(2) 0.0390(10) Uani 1 1 d . . .
H23A H 0.2414 0.5720 0.4410 0.047 Uiso 1 1 calc R . .
C24 C 0.29963(17) 0.61746(18) 0.4064(2) 0.0367(10) Uani 1 1 d . . .
C25 C 0.26183(18) 0.65946(19) 0.3773(2) 0.0445(12) Uani 1 1 d . . .
C26 C 0.2311(3) 0.6349(3) 0.3223(3) 0.083(2) Uani 1 1 d . . .
H26A H 0.2075 0.6608 0.3036 0.125 Uiso 1 1 calc R . .
H26B H 0.2103 0.6055 0.3362 0.125 Uiso 1 1 calc R . .
H26C H 0.2561 0.6229 0.2924 0.125 Uiso 1 1 calc R . .
C27 C 0.2225(3) 0.6798(3) 0.4237(3) 0.0760(19) Uani 1 1 d . . .
H27A H 0.1982 0.7044 0.4038 0.114 Uiso 1 1 calc R . .
H27B H 0.2418 0.6971 0.4571 0.114 Uiso 1 1 calc R . .
H27C H 0.2024 0.6507 0.4398 0.114 Uiso 1 1 calc R . .
C28 C 0.2925(3) 0.7059(3) 0.3521(4) 0.083(2) Uani 1 1 d . . .
H28A H 0.2675 0.7321 0.3367 0.125 Uiso 1 1 calc R . .
H28B H 0.3145 0.6942 0.3190 0.125 Uiso 1 1 calc R . .
H28C H 0.3150 0.7209 0.3845 0.125 Uiso 1 1 calc R . .
C29 C 0.35480(16) 0.61897(17) 0.40144(19) 0.0337(9) Uani 1 1 d . . .
H29A H 0.3702 0.6480 0.3824 0.040 Uiso 1 1 calc R . .
C30 C 0.46352(15) 0.56277(16) 0.34632(18) 0.0283(9) Uani 1 1 d . . .
C31 C 0.50549(15) 0.52561(15) 0.33693(18) 0.0280(9) Uani 1 1 d . . .
C32 C 0.51793(16) 0.51215(17) 0.27470(19) 0.0322(9) Uani 1 1 d . . .
C33 C 0.56100(19) 0.46992(19) 0.2607(2) 0.0430(11) Uani 1 1 d . . .
C34 C 0.5677(3) 0.4621(3) 0.1907(2) 0.0695(18) Uani 1 1 d . . .
H34A H 0.5781 0.4950 0.1723 0.104 Uiso 1 1 calc R . .
H34B H 0.5342 0.4505 0.1720 0.104 Uiso 1 1 calc R . .
H34C H 0.5950 0.4361 0.1841 0.104 Uiso 1 1 calc R . .
C35 C 0.5428(2) 0.41616(19) 0.2867(2) 0.0571(14) Uani 1 1 d . . .
H35A H 0.5690 0.3896 0.2777 0.086 Uiso 1 1 calc R . .
H35B H 0.5086 0.4066 0.2679 0.086 Uiso 1 1 calc R . .
H35C H 0.5394 0.4189 0.3308 0.086 Uiso 1 1 calc R . .
C36 C 0.61620(19) 0.4849(2) 0.2896(2) 0.0547(13) Uani 1 1 d . . .
H36A H 0.6295 0.5159 0.2694 0.082 Uiso 1 1 calc R . .
H36B H 0.6410 0.4562 0.2846 0.082 Uiso 1 1 calc R . .
H36C H 0.6126 0.4921 0.3330 0.082 Uiso 1 1 calc R . .
C37 C 0.48921(17) 0.53606(18) 0.2264(2) 0.0369(10) Uani 1 1 d . . .
H37A H 0.4984 0.5280 0.1861 0.044 Uiso 1 1 calc R . .
C38 C 0.44692(17) 0.57186(18) 0.2350(2) 0.0377(10) Uani 1 1 d . . .
C39 C 0.41695(19) 0.5963(2) 0.1790(2) 0.0512(13) Uani 1 1 d . . .
C40 C 0.3954(3) 0.5525(3) 0.1352(3) 0.0741(18) Uani 1 1 d . . .
H40A H 0.3702 0.5309 0.1566 0.111 Uiso 1 1 calc R . .
H40B H 0.4248 0.5310 0.1221 0.111 Uiso 1 1 calc R . .
H40C H 0.3777 0.5682 0.0996 0.111 Uiso 1 1 calc R . .
C41 C 0.3693(2) 0.6298(2) 0.1979(2) 0.0606(15) Uani 1 1 d . . .
H41A H 0.3449 0.6085 0.2208 0.091 Uiso 1 1 calc R . .
H41B H 0.3510 0.6435 0.1615 0.091 Uiso 1 1 calc R . .
H41C H 0.3820 0.6587 0.2232 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 0.6612 0.1705 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 0.43502(16) 0.58310(17) 0.2952(2) 0.0352(10) Uani 1 1 d . . .
H43A H 0.4063 0.6056 0.3022 0.042 Uiso 1 1 calc R . .
O101 O 0.36942(17) 0.62391(17) 0.5868(2) 0.0767(12) Uani 1 1 d . . .
C101 C 0.3381(2) 0.6571(2) 0.6004(3) 0.0640(15) Uani 1 1 d . . .
C102 C 0.2967(3) 0.6458(3) 0.6498(5) 0.106(3) Uani 1 1 d . . .
H10A H 0.3060 0.6116 0.6686 0.127 Uiso 1 1 calc R . .
C103 C 0.2984(6) 0.6844(4) 0.6984(6) 0.174(6) Uani 1 1 d . . .
H10B H 0.3330 0.6834 0.7204 0.209 Uiso 1 1 calc R . .
H10C H 0.2705 0.6773 0.7277 0.209 Uiso 1 1 calc R . .
C104 C 0.2889(4) 0.7413(4) 0.6664(5) 0.133(3) Uiso 1 1 d . . .
H10D H 0.2544 0.7421 0.6442 0.160 Uiso 1 1 calc R . .
H10E H 0.2893 0.7688 0.6977 0.160 Uiso 1 1 calc R . .
C105 C 0.3345(4) 0.7500(4) 0.6215(5) 0.133(3) Uiso 1 1 d . . .
H10F H 0.3306 0.7848 0.6030 0.160 Uiso 1 1 calc R . .
H10G H 0.3687 0.7492 0.6446 0.160 Uiso 1 1 calc R . .
C106 C 0.3353(3) 0.7114(3) 0.5735(3) 0.0807(19) Uiso 1 1 d . . .
H10H H 0.3003 0.7138 0.5514 0.097 Uiso 1 1 calc R . .
C107 C 0.2384(3) 0.6391(5) 0.6149(6) 0.166(5) Uani 1 1 d . . .
H10I H 0.2121 0.6294 0.6445 0.249 Uiso 1 1 calc R . .
H10J H 0.2405 0.6120 0.5839 0.249 Uiso 1 1 calc R . .
H10K H 0.2282 0.6719 0.5955 0.249 Uiso 1 1 calc R . .
C108 C 0.3769(3) 0.7225(3) 0.5265(3) 0.0793(18) Uiso 1 1 d . . .
H10L H 0.3765 0.7595 0.5164 0.119 Uiso 1 1 calc R . .
H10M H 0.3691 0.7022 0.4897 0.119 Uiso 1 1 calc R . .
H10N H 0.4118 0.7130 0.5432 0.119 Uiso 1 1 calc R . .
O201 O 0.3938(3) 0.4432(2) 0.3223(3) 0.123(2) Uani 1 1 d . . .
C201 C 0.3620(3) 0.4354(4) 0.2851(5) 0.104(3) Uani 1 1 d . . .
C202 C 0.3787(7) 0.3857(8) 0.2458(9) 0.213(7) Uiso 1 1 d . . .
H20D H 0.4099 0.3705 0.2683 0.255 Uiso 1 1 calc R . .
C203 C 0.3407(6) 0.3422(5) 0.2372(7) 0.179(5) Uani 1 1 d . . .
H20E H 0.3507 0.3194 0.2034 0.214 Uiso 1 1 calc R . .
H20F H 0.3381 0.3213 0.2747 0.214 Uiso 1 1 calc R . .
C204 C 0.2908(8) 0.3700(7) 0.2228(9) 0.213(7) Uiso 1 1 d . . .
H20G H 0.2630 0.3431 0.2209 0.256 Uiso 1 1 calc R . .
H20Q H 0.2940 0.3832 0.1809 0.256 Uiso 1 1 calc R . .
C205 C 0.2682(6) 0.4151(6) 0.2599(8) 0.200(6) Uiso 1 1 d . . .
H20H H 0.2349 0.4278 0.2405 0.240 Uiso 1 1 calc R . .
H20I H 0.2610 0.4036 0.3017 0.240 Uiso 1 1 calc R . .
C206 C 0.3089(5) 0.4568(6) 0.2611(7) 0.165(5) Uiso 1 1 d . . .
H20J H 0.3138 0.4676 0.2181 0.198 Uiso 1 1 calc R . .
C207 C 0.4013(7) 0.4075(7) 0.1833(8) 0.213(6) Uiso 1 1 d . . .
H20K H 0.3850 0.3886 0.1490 0.320 Uiso 1 1 calc R . .
H20L H 0.4396 0.4027 0.1834 0.320 Uiso 1 1 calc R . .
H20M H 0.3930 0.4444 0.1794 0.320 Uiso 1 1 calc R . .
C208 C 0.2898(5) 0.5023(4) 0.2935(5) 0.140(4) Uani 1 1 d . . .
H20N H 0.2637 0.5207 0.2677 0.210 Uiso 1 1 calc R . .
H20O H 0.3194 0.5254 0.3034 0.210 Uiso 1 1 calc R . .
H20P H 0.2734 0.4913 0.3310 0.210 Uiso 1 1 calc R . .
O301 O 0.61647(17) 0.62791(18) 0.4000(2) 0.0871(15) Uani 1 1 d . . .
C301 C 0.6327(2) 0.6521(2) 0.3578(3) 0.0655(16) Uani 1 1 d . . .
C302 C 0.6621(5) 0.6999(4) 0.3556(7) 0.170(6) Uani 1 1 d . . .
H30A H 0.6412 0.7238 0.3284 0.204 Uiso 1 1 calc R . .
C303 C 0.7185(5) 0.6892(5) 0.3220(7) 0.185(6) Uani 1 1 d . . .
H30B H 0.7396 0.7213 0.3188 0.222 Uiso 1 1 calc R . .
H30C H 0.7398 0.6623 0.3434 0.222 Uiso 1 1 calc R . .
C304 C 0.6969(6) 0.6699(4) 0.2579(5) 0.147(4) Uani 1 1 d . . .
H30D H 0.6709 0.6953 0.2416 0.176 Uiso 1 1 calc R . .
H30E H 0.7265 0.6686 0.2297 0.176 Uiso 1 1 calc R . .
C305 C 0.6725(4) 0.6197(5) 0.2597(6) 0.154(5) Uani 1 1 d . . .
H30F H 0.6958 0.5947 0.2814 0.185 Uiso 1 1 calc R . .
H30G H 0.6651 0.6067 0.2180 0.185 Uiso 1 1 calc R . .
C306 C 0.6170(5) 0.6272(5) 0.2959(6) 0.140(4) Uiso 1 1 d . . .
H30H H 0.6038 0.5916 0.3049 0.168 Uiso 1 1 calc R . .
C307 C 0.6715(5) 0.7293(4) 0.4167(5) 0.141(4) Uani 1 1 d . . .
H30I H 0.6376 0.7406 0.4322 0.211 Uiso 1 1 calc R . .
H30J H 0.6939 0.7596 0.4101 0.211 Uiso 1 1 calc R . .
H30K H 0.6890 0.7062 0.4463 0.211 Uiso 1 1 calc R . .
C308 C 0.5766(3) 0.6520(4) 0.2607(5) 0.119(3) Uani 1 1 d . . .
H30L H 0.5428 0.6480 0.2807 0.179 Uiso 1 1 calc R . .
H30M H 0.5741 0.6363 0.2203 0.179 Uiso 1 1 calc R . .
H30N H 0.5848 0.6889 0.2569 0.179 Uiso 1 1 calc R . .
Na1B Na -0.09597(6) 0.96109(6) -0.51339(7) 0.0320(4) Uani 1 1 d . . .
O1B O -0.04706(10) 0.93629(10) -0.42632(12) 0.0285(6) Uani 1 1 d . . .
C1B C -0.07861(15) 1.04410(15) -0.40868(18) 0.0259(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) 1.10205(6) -0.50924(7) 0.0328(4) Uani 1 1 d . . .
O2B O -0.08313(10) 1.05091(10) -0.54119(13) 0.0294(6) Uani 1 1 d . . .
C2B C -0.08619(16) 1.00054(16) -0.35982(19) 0.0296(9) Uani 1 1 d . C .
Na3B Na 0.02978(6) 0.98256(6) -0.38500(7) 0.0338(4) Uani 1 1 d . . .
O3B O 0.03405(10) 1.06812(10) -0.41953(13) 0.0302(6) Uani 1 1 d . . .
C3B C -0.07104(16) 0.94740(15) -0.37339(19) 0.0295(9) Uani 1 1 d . C .
C4B C -0.08028(18) 0.90785(17) -0.3274(2) 0.0375(10) Uani 1 1 d . . .
C5B C -0.0618(2) 0.84992(18) -0.3373(2) 0.0511(13) Uani 1 1 d . C .
C6B C -0.0886(2) 0.8260(2) -0.3953(3) 0.0640(16) Uani 1 1 d . . .
H6BA H -0.0751 0.7910 -0.4015 0.096 Uiso 1 1 calc R C .
H6BB H -0.0808 0.8475 -0.4306 0.096 Uiso 1 1 calc R . .
H6BC H -0.1269 0.8246 -0.3905 0.096 Uiso 1 1 calc R . .
C7B C -0.0764(3) 0.8136(2) -0.2826(3) 0.081(2) Uani 1 1 d . . .
H7BA H -0.0644 0.7783 -0.2907 0.121 Uiso 1 1 calc R C .
H7BB H -0.1147 0.8137 -0.2781 0.121 Uiso 1 1 calc R . .
H7BC H -0.0590 0.8264 -0.2452 0.121 Uiso 1 1 calc R . .
C8B C -0.0004(2) 0.8480(2) -0.3415(3) 0.0603(15) Uani 1 1 d . . .
H8BA H 0.0107 0.8126 -0.3506 0.090 Uiso 1 1 calc R C .
H8BB H 0.0160 0.8590 -0.3027 0.090 Uiso 1 1 calc R . .
H8BC H 0.0107 0.8713 -0.3738 0.090 Uiso 1 1 calc R . .
C9B C -0.1044(2) 0.9226(2) -0.2734(2) 0.0492(12) Uani 1 1 d . C .
H9BA H -0.1111 0.8964 -0.2444 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 -0.1471(3) 0.9875(3) -0.1988(3) 0.0730(18) Uani 1 1 d . B .
C12C C -0.1954(7) 0.9527(9) -0.1947(8) 0.108(7) Uani 0.50 1 d P B 1
H12G H -0.2165 0.9549 -0.2326 0.162 Uiso 0.50 1 calc PR B 1
H12H H -0.2167 0.9640 -0.1608 0.162 Uiso 0.50 1 calc PR B 1
H12I H -0.1840 0.9168 -0.1880 0.162 Uiso 0.50 1 calc PR B 1
C12D C -0.2073(7) 1.0046(9) -0.2154(8) 0.110(6) Uani 0.50 1 d P B 2
H12J H -0.2074 1.0386 -0.2349 0.164 Uiso 0.50 1 calc PR B 2
H12K H -0.2273 1.0062 -0.1781 0.164 Uiso 0.50 1 calc PR B 2
H12L H -0.2236 0.9791 -0.2431 0.164 Uiso 0.50 1 calc PR B 2
C13C C -0.1568(8) 1.0442(7) -0.1904(7) 0.084(5) Uani 0.50 1 d P B 1
H13G H -0.1794 1.0571 -0.2240 0.126 Uiso 0.50 1 calc PR B 1
H13H H -0.1231 1.0628 -0.1898 0.126 Uiso 0.50 1 calc PR B 1
H13I H -0.1742 1.0499 -0.1519 0.126 Uiso 0.50 1 calc PR B 1
C13D C -0.1227(9) 1.0343(8) -0.1677(7) 0.101(6) Uani 0.50 1 d P B 2
H13J H -0.1257 1.0643 -0.1948 0.151 Uiso 0.50 1 calc PR B 2
H13K H -0.0854 1.0275 -0.1579 0.151 Uiso 0.50 1 calc PR B 2
H13L H -0.1412 1.0415 -0.1303 0.151 Uiso 0.50 1 calc PR B 2
C14C C -0.1083(7) 0.9643(7) -0.1420(5) 0.090(5) Uani 0.50 1 d P B 1
H14G H -0.0726 0.9782 -0.1453 0.135 Uiso 0.50 1 calc PR B 1
H14H H -0.1072 0.9264 -0.1445 0.135 Uiso 0.50 1 calc PR B 1
H14I H -0.1226 0.9746 -0.1030 0.135 Uiso 0.50 1 calc PR B 1
C14D C -0.1528(11) 0.9411(9) -0.1574(11) 0.138(8) Uiso 0.50 1 d P B 2
H14J H -0.1783 0.9168 -0.1757 0.208 Uiso 0.50 1 calc PR B 2
H14K H -0.1652 0.9526 -0.1180 0.208 Uiso 0.50 1 calc PR B 2
H14L H -0.1186 0.9239 -0.1517 0.208 Uiso 0.50 1 calc PR B 2
C15B C -0.10871(18) 1.01192(18) -0.3033(2) 0.0379(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) 0.0257(8) Uani 1 1 d . . .
C17B C -0.12854(15) 1.06186(15) -0.51220(19) 0.0277(9) Uani 1 1 d . C .
C18B C -0.17694(16) 1.07722(16) -0.5458(2) 0.0333(9) Uani 1 1 d . . .
C19B C -0.17856(18) 1.0823(2) -0.6167(2) 0.0441(11) Uani 1 1 d . C .
C20B C -0.1674(2) 1.0277(2) -0.6460(2) 0.0545(13) Uani 1 1 d . . .
H20R H -0.1317 1.0163 -0.6341 0.082 Uiso 1 1 calc R C .
H20S H -0.1706 1.0304 -0.6903 0.082 Uiso 1 1 calc R . .
H20T H -0.1931 1.0025 -0.6317 0.082 Uiso 1 1 calc R . .
C21B C -0.1387(2) 1.1232(2) -0.6381(3) 0.0582(14) Uani 1 1 d . . .
H21D H -0.1036 1.1151 -0.6210 0.087 Uiso 1 1 calc R C .
H21E H -0.1495 1.1576 -0.6243 0.087 Uiso 1 1 calc R . .
H21F H -0.1379 1.1229 -0.6825 0.087 Uiso 1 1 calc R . .
C22B C -0.2347(2) 1.0994(3) -0.6423(3) 0.0633(16) Uani 1 1 d . . .
H22D H -0.2440 1.1330 -0.6249 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 -0.2340 1.1023 -0.6866 0.095 Uiso 1 1 calc R . .
C23B C -0.22253(16) 1.08704(17) -0.5123(2) 0.0405(11) Uani 1 1 d . C .
H23B H -0.2535 1.0977 -0.5342 0.049 Uiso 1 1 calc R . .
C24B C -0.22514(16) 1.08212(17) -0.4485(2) 0.0374(10) Uani 1 1 d . . .
C25B C -0.27706(18) 1.0972(2) -0.4158(3) 0.0529(13) Uani 1 1 d . C .
C26B C -0.3251(2) 1.0670(3) -0.4424(3) 0.081(2) Uani 1 1 d . . .
H26D H -0.3280 1.0727 -0.4864 0.121 Uiso 1 1 calc R C .
H26E H -0.3573 1.0792 -0.4236 0.121 Uiso 1 1 calc R . .
H26F H -0.3204 1.0300 -0.4342 0.121 Uiso 1 1 calc R . .
C27B C -0.2730(2) 1.0869(3) -0.3456(3) 0.089(2) Uani 1 1 d . . .
H27D H -0.3071 1.0940 -0.3277 0.133 Uiso 1 1 calc R C .
H27E H -0.2460 1.1095 -0.3270 0.133 Uiso 1 1 calc R . .
H27F H -0.2634 1.0506 -0.3383 0.133 Uiso 1 1 calc R . .
C28B C -0.2860(3) 1.1570(3) -0.4250(5) 0.111(3) Uani 1 1 d . . .
H28D H -0.2890 1.1647 -0.4685 0.166 Uiso 1 1 calc R C .
H28E H -0.2561 1.1760 -0.4067 0.166 Uiso 1 1 calc R . .
H28F H -0.3186 1.1674 -0.4055 0.166 Uiso 1 1 calc R . .
C29B C -0.17819(16) 1.06618(16) -0.4168(2) 0.0343(9) Uani 1 1 d . C .
H29B H -0.1790 1.0614 -0.3741 0.041 Uiso 1 1 calc R . .
C30B C -0.05075(15) 1.09412(15) -0.38072(17) 0.0271(8) Uani 1 1 d . . .
C31B C 0.00537(15) 1.10152(15) -0.38609(17) 0.0261(8) Uani 1 1 d . C .
C32B C 0.02943(17) 1.14688(17) -0.3573(2) 0.0355(10) Uani 1 1 d . . .
C33B C 0.09026(18) 1.15851(19) -0.3630(3) 0.0480(12) Uani 1 1 d . C .
C34B C 0.1023(2) 1.1698(2) -0.4306(3) 0.0574(14) Uani 1 1 d . . .
H34D H 0.0937 1.1392 -0.4553 0.086 Uiso 1 1 calc R C .
H34E H 0.1398 1.1780 -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) -0.3392(3) 0.0655(17) Uani 1 1 d . . .
H35D H 0.1141 1.0809 -0.3611 0.098 Uiso 1 1 calc R C .
H35E H 0.1190 1.1076 -0.2957 0.098 Uiso 1 1 calc R . .
H35F H 0.1617 1.1198 -0.3457 0.098 Uiso 1 1 calc R . .
C36B C 0.1079(2) 1.2081(2) -0.3255(3) 0.074(2) Uani 1 1 d . . .
H36D H 0.1459 1.2133 -0.3289 0.111 Uiso 1 1 calc R C .
H36E H 0.0995 1.2033 -0.2827 0.111 Uiso 1 1 calc R . .
H36F H 0.0890 1.2385 -0.3416 0.111 Uiso 1 1 calc R . .
C37B C -0.00331(17) 1.18079(17) -0.3243(2) 0.0359(10) Uani 1 1 d . C .
H37B H 0.0129 1.2094 -0.3041 0.043 Uiso 1 1 calc R . .
C38B C -0.05843(17) 1.17457(16) -0.3196(2) 0.0341(9) Uani 1 1 d . . .
C39B C -0.09164(18) 1.21329(17) -0.2805(2) 0.0410(11) Uani 1 1 d . C .
C40B C -0.1520(2) 1.2029(2) -0.2871(3) 0.0651(16) Uani 1 1 d . . .
H40D H -0.1599 1.1683 -0.2715 0.098 Uiso 1 1 calc R C .
H40E H -0.1632 1.2050 -0.3301 0.098 Uiso 1 1 calc R . .
H40F H -0.1711 1.2289 -0.2640 0.098 Uiso 1 1 calc R . .
C41B C -0.0737(3) 1.2088(2) -0.2129(3) 0.0669(16) Uani 1 1 d . . .
H41D H -0.0848 1.1753 -0.1969 0.100 Uiso 1 1 calc R C .
H41E H -0.0896 1.2367 -0.1897 0.100 Uiso 1 1 calc R . .
H41F H -0.0352 1.2115 -0.2094 0.100 Uiso 1 1 calc R . .
C42B C -0.0816(2) 1.2712(2) -0.3011(3) 0.0615(15) Uani 1 1 d . . .
H42D H -0.1018 1.2948 -0.2759 0.092 Uiso 1 1 calc R C .
H42E H -0.0930 1.2753 -0.3437 0.092 Uiso 1 1 calc R . .
H42F H -0.0440 1.2792 -0.2964 0.092 Uiso 1 1 calc R . .
C43B C -0.08130(16) 1.13127(15) -0.34901(19) 0.0299(9) Uani 1 1 d . C .
H43B H -0.1184 1.1266 -0.3477 0.036 Uiso 1 1 calc R . .
O401 O -0.18502(16) 0.93834(17) -0.5118(3) 0.0849(15) Uani 1 1 d . . .
C401 C -0.2229(2) 0.9226(2) -0.4870(3) 0.0640(16) Uani 1 1 d . C .
C402 C -0.2792(3) 0.9235(4) -0.5102(5) 0.117(3) Uani 1 1 d . . .
H40G H -0.3009 0.9394 -0.4780 0.141 Uiso 1 1 calc R C .
C403 C -0.2968(4) 0.8631(4) -0.5169(7) 0.158(5) Uani 1 1 d . C .
H40H H -0.3337 0.8602 -0.5326 0.189 Uiso 1 1 calc R . .
H40I H -0.2734 0.8444 -0.5446 0.189 Uiso 1 1 calc R . .
C404 C -0.2911(4) 0.8418(4) -0.4526(6) 0.129(4) Uani 1 1 d . . .
H40J H -0.3051 0.8060 -0.4520 0.155 Uiso 1 1 calc R C .
H40K H -0.3126 0.8631 -0.4253 0.155 Uiso 1 1 calc R . .
C405 C -0.2338(5) 0.8414(4) -0.4282(6) 0.146(4) Uani 1 1 d . C .
H40L H -0.2117 0.8215 -0.4562 0.175 Uiso 1 1 calc R . .
H40M H -0.2318 0.8243 -0.3880 0.175 Uiso 1 1 calc R . .
C406 C -0.2126(4) 0.8986(4) -0.4224(5) 0.122(3) Uani 1 1 d . . .
H40N H -0.1734 0.8959 -0.4165 0.147 Uiso 1 1 calc R C .
C407 C -0.2894(3) 0.9542(4) -0.5687(5) 0.116(3) Uani 1 1 d . C .
H40O H -0.2777 0.9900 -0.5627 0.174 Uiso 1 1 calc R . .
H40P H -0.3272 0.9537 -0.5793 0.174 Uiso 1 1 calc R . .
H40Q H -0.2698 0.9384 -0.6016 0.174 Uiso 1 1 calc R . .
C408 C -0.2313(4) 0.9282(4) -0.3708(4) 0.113(3) Uani 1 1 d . C .
H40R H -0.2223 0.9648 -0.3759 0.170 Uiso 1 1 calc R . .
H40S H -0.2144 0.9151 -0.3333 0.170 Uiso 1 1 calc R . .
H40T H -0.2696 0.9245 -0.3687 0.170 Uiso 1 1 calc R . .
O501 O -0.0296(2) 1.19107(17) -0.5049(2) 0.0900(15) Uani 1 1 d . . .
C501 C -0.0425(3) 1.2365(3) -0.4976(3) 0.0746(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 0.0324 1.2658 -0.5120 0.104 Uiso 1 1 calc R C .
C503 C -0.0197(4) 1.3214(3) -0.5502(4) 0.108(3) Uani 1 1 d . C .
H50B H 0.0040 1.3518 -0.5482 0.130 Uiso 1 1 calc R . .
H50C H -0.0166 1.3053 -0.5908 0.130 Uiso 1 1 calc R . .
C504 C -0.0782(4) 1.3395(3) -0.5420(4) 0.111(3) Uani 1 1 d . . .
H50D H -0.0807 1.3587 -0.5034 0.133 Uiso 1 1 calc R C .
H50E H -0.0890 1.3630 -0.5756 0.133 Uiso 1 1 calc R . .
C505 C -0.1147(4) 1.2929(3) -0.5416(4) 0.099(2) Uani 1 1 d . C .
H50F H -0.1140 1.2756 -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) 1.2530(3) -0.4912(3) 0.0750(18) Uani 1 1 d . . .
H50H H -0.1009 1.2718 -0.4516 0.090 Uiso 1 1 calc R C .
C507 C 0.0077(4) 1.3068(4) -0.4361(4) 0.114(3) Uani 1 1 d . C .
H50I H 0.0162 1.2800 -0.4059 0.171 Uiso 1 1 calc R . .
H50J H -0.0242 1.3253 -0.4245 0.171 Uiso 1 1 calc R . .
H50K H 0.0372 1.3313 -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 -0.1291 1.1861 -0.4506 0.143 Uiso 1 1 calc R . .
H50M H -0.1346 1.1843 -0.5231 0.143 Uiso 1 1 calc R . .
H50N H -0.1741 1.2191 -0.4853 0.143 Uiso 1 1 calc R . .
O601 O 0.0419(3) 0.9813(3) -0.2779(2) 0.0637(18) Uani 0.60 1 d PD C 1
C601 C 0.0487(3) 0.9929(3) -0.2268(4) 0.051(2) Uani 0.60 1 d PD C 1
C602 C 0.0589(8) 0.9629(5) -0.1708(7) 0.147(7) Uiso 0.60 1 d PD C 1
H60N H 0.0267 0.9708 -0.1475 0.176 Uiso 0.60 1 calc PR C 1
C603 C 0.1021(8) 0.9791(6) -0.1263(9) 0.183(11) Uani 0.60 1 d PD C 1
H60A H 0.1371 0.9705 -0.1423 0.220 Uiso 0.60 1 calc PR C 1
H60B H 0.0983 0.9609 -0.0871 0.220 Uiso 0.60 1 calc PR C 1
C604 C 0.0968(11) 1.0391(8) -0.1174(9) 0.226(12) Uiso 0.60 1 d PD C 1
H60C H 0.0625 1.0469 -0.0990 0.271 Uiso 0.60 1 calc PR C 1
H60D H 0.1252 1.0514 -0.0892 0.271 Uiso 0.60 1 calc PR C 1
C605 C 0.1001(10) 1.0676(7) -0.1779(11) 0.235(13) Uiso 0.60 1 d PD C 1
H60E H 0.1341 1.0591 -0.1965 0.282 Uiso 0.60 1 calc PR C 1
H60F H 0.0995 1.1054 -0.1705 0.282 Uiso 0.60 1 calc PR C 1
C606 C 0.0535(6) 1.0529(5) -0.2238(8) 0.143(6) Uiso 0.60 1 d PD C 1
H60G H 0.0627 1.0656 -0.2649 0.172 Uiso 0.60 1 calc PR C 1
C607 C 0.0568(8) 0.9086(6) -0.1740(9) 0.146(6) Uiso 0.60 1 d PD C 1
H60H H 0.0234 0.8965 -0.1579 0.218 Uiso 0.60 1 calc PR C 1
H60I H 0.0863 0.8939 -0.1500 0.218 Uiso 0.60 1 calc PR C 1
H60J H 0.0592 0.8977 -0.2164 0.218 Uiso 0.60 1 calc PR C 1
C608 C 0.0058(5) 1.0791(5) -0.2062(6) 0.089(4) Uani 0.60 1 d PD C 1
H60K H -0.0193 1.0803 -0.2409 0.134 Uiso 0.60 1 calc PR C 1
H60L H 0.0144 1.1144 -0.1931 0.134 Uiso 0.60 1 calc PR C 1
H60M H -0.0100 1.0603 -0.1727 0.134 Uiso 0.60 1 calc PR C 1
O801 O 0.4881(6) 0.4985(7) -0.0160(7) 0.106(5) Uiso 0.40 1 d P . .
C801 C 0.5488(13) 0.5791(11) -0.0024(14) 0.125(9) Uiso 0.40 1 d P D 1
H80C H 0.5721 0.5982 0.0260 0.187 Uiso 0.40 1 calc PR D 1
H80D H 0.5143 0.5962 -0.0053 0.187 Uiso 0.40 1 calc PR D 1
H80E H 0.5644 0.5785 -0.0426 0.187 Uiso 0.40 1 calc PR D 1
C802 C 0.5431(8) 0.5321(7) 0.0169(9) 0.074(4) Uiso 0.40 1 d P . 1
H80A H 0.5734 0.5139 -0.0006 0.089 Uiso 0.40 1 calc PR . 1
H80B H 0.5522 0.5352 0.0607 0.089 Uiso 0.40 1 calc PR . 1
O803 C 0.5663(13) 0.5729(13) 0.0245(16) 0.144(11) Uiso 0.40 1 d P E 2
H80G H 0.5655 0.6107 0.0208 0.216 Uiso 0.40 1 calc PR E 2
H80H H 0.5972 0.5593 0.0043 0.216 Uiso 0.40 1 calc PR E 2
H80I H 0.5682 0.5633 0.0676 0.216 Uiso 0.40 1 calc PR E 2
C804 C 0.5130(10) 0.5486(9) -0.0071(11) 0.106(6) Uiso 0.40 1 d P . 2
H80F H 0.4814 0.5687 0.0038 0.127 Uiso 0.40 1 calc PR . 2
H80J H 0.5153 0.5477 -0.0518 0.127 Uiso 0.40 1 calc PR . 2
C901 C -0.2422(18) 0.715(2) -0.366(3) 0.135(18) Uiso 0.20 1 d PD . .
C902 C -0.2116(18) 0.7134(16) -0.3338(16) 0.150(14) Uiso 0.30 1 d PD F .
O901 O -0.1721(16) 0.6829(15) -0.4145(14) 0.169(14) Uiso 0.25 1 d PD F 1
C904 C -0.1504(18) 0.6674(19) -0.5100(19) 0.123(13) Uiso 0.25 1 d PD F 1
H90E H -0.1452 0.6337 -0.5293 0.184 Uiso 0.25 1 calc PR F 1
H90F H -0.1216 0.6907 -0.5204 0.184 Uiso 0.25 1 calc PR F 1
H90G H -0.1841 0.6822 -0.5245 0.184 Uiso 0.25 1 calc PR F 1
C905 C -0.1508(14) 0.6620(14) -0.4556(15) 0.092(10) Uiso 0.25 1 d PD F 1
H90S H -0.1606 0.6252 -0.4508 0.111 Uiso 0.25 1 calc PR F 1
H90T H -0.1130 0.6638 -0.4433 0.111 Uiso 0.25 1 calc PR F 1
C906 C -0.1772(12) 0.6930(12) -0.3619(15) 0.078(8) Uiso 0.25 1 d PD F 1
H90D H -0.1454 0.7138 -0.3512 0.094 Uiso 0.25 1 calc PR F 1
H90M H -0.1717 0.6594 -0.3411 0.094 Uiso 0.25 1 calc PR F 1
C907 C -0.1626(17) 0.6773(18) -0.4780(16) 0.117(13) Uiso 0.25 1 d PD F 2
C908 C -0.1657(12) 0.6744(12) -0.5415(13) 0.079(8) Uiso 0.25 1 d PD F 2
H90I H -0.1329 0.6597 -0.5564 0.118 Uiso 0.25 1 calc PR F 2
H90J H -0.1709 0.7092 -0.5584 0.118 Uiso 0.25 1 calc PR F 2
H90K H -0.1955 0.6523 -0.5541 0.118 Uiso 0.25 1 calc PR F 2
O902 O -0.1926(10) 0.6972(9) -0.4441(12) 0.105(7) Uiso 0.25 1 d PD F 2
C909 C -0.196(2) 0.695(2) -0.3902(15) 0.133(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
O101 Na1 O3 126.57(15) . 3_666 ?
O101 Na1 O1 111.91(15) . . ?
O3 Na1 O1 94.93(11) 3_666 . ?
O101 Na1 O2 118.16(15) . . ?
O3 Na1 O2 90.70(10) 3_666 . ?
O1 Na1 O2 111.20(11) . . ?
O101 Na1 C17 92.61(15) . . ?
O3 Na1 C17 119.47(13) 3_666 . ?
O1 Na1 C17 112.23(12) . . ?
O2 Na1 C17 29.68(11) . . ?
O101 Na1 C16 89.10(14) . . ?
O3 Na1 C16 139.02(12) 3_666 . ?
O1 Na1 C16 87.91(11) . . ?
O2 Na1 C16 50.97(10) . . ?
C17 Na1 C16 28.08(12) . . ?
O101 Na1 C3 95.27(15) . . ?
O3 Na1 C3 118.66(12) 3_666 . ?
O1 Na1 C3 23.74(10) . . ?
O2 Na1 C3 107.94(11) . . ?
C17 Na1 C3 97.47(13) . . ?
C16 Na1 C3 70.07(12) . . ?
O101 Na1 Na2 131.17(14) . 3_666 ?
O3 Na1 Na2 49.07(8) 3_666 3_666 ?
O1 Na1 Na2 46.16(8) . 3_666 ?
O2 Na1 Na2 110.65(9) . 3_666 ?
C17 Na1 Na2 134.25(10) . 3_666 ?
C16 Na1 Na2 124.48(9) . 3_666 ?
C3 Na1 Na2 69.83(9) . 3_666 ?
O101 Na1 Na3 134.77(14) . 3_666 ?
O3 Na1 Na3 45.81(8) 3_666 3_666 ?
O1 Na1 Na3 113.19(9) . 3_666 ?
O2 Na1 Na3 45.27(7) . 3_666 ?
C17 Na1 Na3 73.67(10) . 3_666 ?
C16 Na1 Na3 95.82(9) . 3_666 ?
C3 Na1 Na3 128.66(9) . 3_666 ?
Na2 Na1 Na3 81.01(5) 3_666 3_666 ?
O101 Na1 Na3 135.57(13) . . ?
O3 Na1 Na3 87.46(8) 3_666 . ?
O1 Na1 Na3 27.96(7) . . ?
O2 Na1 Na3 84.41(8) . . ?
C17 Na1 Na3 93.02(10) . . ?
C16 Na1 Na3 76.23(8) . . ?
C3 Na1 Na3 40.31(8) . . ?
Na2 Na1 Na3 48.42(4) 3_666 . ?
Na3 Na1 Na3 88.87(5) 3_666 . ?
O101 Na1 Na2 139.23(13) . . ?
O3 Na1 Na2 85.05(8) 3_666 . ?
O1 Na1 Na2 86.52(8) . . ?
O2 Na1 Na2 25.87(7) . . ?
C17 Na1 Na2 46.73(9) . . ?
C16 Na1 Na2 54.26(8) . . ?
C3 Na1 Na2 88.61(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 160.4(3) . 3_666 ?
C3 O1 Na1 112.3(2) . . ?
Na2 O1 Na1 86.67(11) 3_666 . ?
C3 O1 Na3 88.0(2) . . ?
Na2 O1 Na3 84.74(10) 3_666 . ?
Na1 O1 Na3 125.23(13) . . ?
C2 C1 C30 112.7(3) . . ?
C2 C1 C16 112.5(3) . . ?
C30 C1 C16 112.1(3) . . ?
C2 C1 Na3 71.0(2) . . ?
C30 C1 Na3 89.0(2) . . ?
C16 C1 Na3 153.2(3) . . ?
C2 C1 Na2 153.6(3) . . ?
C30 C1 Na2 70.9(2) . . ?
C16 C1 Na2 88.2(2) . . ?
Na3 C1 Na2 83.13(10) . . ?
O1 Na2 O201 130.93(18) 3_666 . ?
O1 Na2 O2 95.39(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(11) . . ?
O1 Na2 C31 122.12(12) 3_666 . ?
O201 Na2 C31 87.92(19) . . ?
O2 Na2 C31 113.69(12) . . ?
O3 Na2 C31 29.65(10) . . ?
O1 Na2 C30 142.27(12) 3_666 . ?
O201 Na2 C30 82.44(17) . . ?
O2 Na2 C30 88.69(11) . . ?
O3 Na2 C30 51.23(10) . . ?
C31 Na2 C30 28.36(11) . . ?
O1 Na2 C17 119.29(12) 3_666 . ?
O201 Na2 C17 89.0(2) . . ?
O2 Na2 C17 23.93(10) . . ?
O3 Na2 C17 109.69(11) . . ?
C31 Na2 C17 98.42(12) . . ?
C30 Na2 C17 70.58(11) . . ?
O1 Na2 C1 127.85(12) 3_666 . ?
O201 Na2 C1 101.15(17) . . ?
O2 Na2 C1 61.74(10) . . ?
O3 Na2 C1 61.32(10) . . ?
C31 Na2 C1 51.99(11) . . ?
C30 Na2 C1 29.28(10) . . ?
C17 Na2 C1 49.14(11) . . ?
O1 Na2 Na1 47.17(8) 3_666 3_666 ?
O201 Na2 Na1 137.5(2) . 3_666 ?
O2 Na2 Na1 115.25(9) . 3_666 ?
O3 Na2 Na1 46.68(7) . 3_666 ?
C31 Na2 Na1 74.99(9) . 3_666 ?
C30 Na2 Na1 97.51(9) . 3_666 ?
C17 Na2 Na1 131.31(10) . 3_666 ?
C1 Na2 Na1 98.22(9) . 3_666 ?
O1 Na2 Na3 49.38(8) 3_666 3_666 ?
O201 Na2 Na3 130.14(19) . 3_666 ?
O2 Na2 Na3 46.34(7) . 3_666 ?
O3 Na2 Na3 114.78(9) . 3_666 ?
C31 Na2 Na3 138.24(11) . 3_666 ?
C30 Na2 Na3 127.07(10) . 3_666 ?
C17 Na2 Na3 70.07(9) . 3_666 ?
C1 Na2 Na3 97.92(9) . 3_666 ?
Na1 Na2 Na3 83.30(6) 3_666 3_666 ?
O1 Na2 Na3 87.79(8) 3_666 . ?
O201 Na2 Na3 135.12(17) . . ?
O2 Na2 Na3 86.97(8) . . ?
O3 Na2 Na3 27.79(7) . . ?
C31 Na2 Na3 48.15(9) . . ?
C30 Na2 Na3 54.91(8) . . ?
C17 Na2 Na3 89.12(9) . . ?
C1 Na2 Na3 48.05(8) . . ?
Na1 Na2 Na3 50.17(4) 3_666 . ?
Na3 Na2 Na3 90.69(5) 3_666 . ?
O1 Na2 Na1 89.00(8) 3_666 . ?
O201 Na2 Na1 128.9(2) . . ?
O2 Na2 Na1 27.10(7) . . ?
O3 Na2 Na1 87.64(8) . . ?
C31 Na2 Na1 95.64(10) . . ?
C30 Na2 Na1 77.84(9) . . ?
C17 Na2 Na1 40.02(8) . . ?
C1 Na2 Na1 48.62(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 87.04(10) 3_666 . ?
C17 O2 Na1 88.0(2) . . ?
Na3 O2 Na1 86.59(10) 3_666 . ?
Na2 O2 Na1 127.03(13) . . ?
C15 C2 C3 119.9(4) . . ?
C15 C2 C1 120.5(4) . . ?
C3 C2 C1 119.6(3) . . ?
C15 C2 Na3 128.4(3) . . ?
C3 C2 Na3 65.4(2) . . ?
C1 C2 Na3 79.4(2) . . ?
O2 Na3 O3 93.50(11) 3_666 . ?
O2 Na3 O301 128.74(15) 3_666 . ?
O3 Na3 O301 112.21(17) . . ?
O2 Na3 O1 92.18(11) 3_666 . ?
O3 Na3 O1 114.59(11) . . ?
O301 Na3 O1 113.54(15) . . ?
O2 Na3 C3 121.03(13) 3_666 . ?
O3 Na3 C3 114.78(13) . . ?
O301 Na3 C3 88.24(15) . . ?
O1 Na3 C3 29.60(11) . . ?
O2 Na3 C2 140.78(12) 3_666 . ?
O3 Na3 C2 89.71(11) . . ?
O301 Na3 C2 85.04(14) . . ?
O1 Na3 C2 51.72(10) . . ?
C3 Na3 C2 28.60(12) . . ?
O2 Na3 C31 117.39(12) 3_666 . ?
O3 Na3 C31 23.88(10) . . ?
O301 Na3 C31 94.90(17) . . ?
O1 Na3 C31 110.52(11) . . ?
C3 Na3 C31 99.23(13) . . ?
C2 Na3 C31 71.24(11) . . ?
O2 Na3 C1 125.52(11) 3_666 . ?
O3 Na3 C1 62.66(10) . . ?
O301 Na3 C1 105.74(14) . . ?
O1 Na3 C1 61.70(10) . . ?
C3 Na3 C1 52.15(12) . . ?
C2 Na3 C1 29.51(11) . . ?
C31 Na3 C1 49.66(10) . . ?
O2 Na3 Na2 46.61(8) 3_666 3_666 ?
O3 Na3 Na2 114.42(9) . 3_666 ?
O301 Na3 Na2 133.33(16) . 3_666 ?
O1 Na3 Na2 45.88(7) . 3_666 ?
C3 Na3 Na2 74.42(10) . 3_666 ?
C2 Na3 Na2 97.04(9) . 3_666 ?
C31 Na3 Na2 130.05(9) . 3_666 ?
C1 Na3 Na2 97.10(9) . 3_666 ?
O2 Na3 Na1 48.14(8) 3_666 3_666 ?
O3 Na3 Na1 45.76(7) . 3_666 ?
O301 Na3 Na1 132.05(14) . 3_666 ?
O1 Na3 Na1 114.40(9) . 3_666 ?
C3 Na3 Na1 137.75(11) . 3_666 ?
C2 Na3 Na1 127.03(10) . 3_666 ?
C31 Na3 Na1 69.54(8) . 3_666 ?
C1 Na3 Na1 97.64(9) . 3_666 ?
Na2 Na3 Na1 82.55(6) 3_666 3_666 ?
O2 Na3 Na2 86.00(8) 3_666 . ?
O3 Na3 Na2 28.93(7) . . ?
O301 Na3 Na2 136.00(15) . . ?
O1 Na3 Na2 87.01(8) . . ?
C3 Na3 Na2 95.34(10) . . ?
C2 Na3 Na2 78.24(9) . . ?
C31 Na3 Na2 41.20(8) . . ?
C1 Na3 Na2 48.82(8) . . ?
Na2 Na3 Na2 89.31(5) 3_666 . ?
Na1 Na3 Na2 48.82(4) 3_666 . ?
O2 Na3 Na1 85.73(8) 3_666 . ?
O3 Na3 Na1 89.04(8) . . ?
O301 Na3 Na1 135.46(13) . . ?
O1 Na3 Na1 26.80(7) . . ?
C3 Na3 Na1 47.30(9) . . ?
C2 Na3 Na1 55.22(8) . . ?
C31 Na3 Na1 90.61(8) . . ?
C1 Na3 Na1 48.84(8) . . ?
Na2 Na3 Na1 48.28(4) 3_666 . ?
Na1 Na3 Na1 91.13(5) 3_666 . ?
Na2 Na3 Na1 60.64(4) . . ?
C31 O3 Na1 158.4(2) . 3_666 ?
C31 O3 Na3 112.3(2) . . ?
Na1 O3 Na3 88.44(10) 3_666 . ?
C31 O3 Na2 88.9(2) . . ?
Na1 O3 Na2 84.25(10) 3_666 . ?
Na3 O3 Na2 123.28(13) . . ?
O1 C3 C2 120.4(4) . . ?
O1 C3 C4 121.8(4) . . ?
C2 C3 C4 117.8(4) . . ?
O1 C3 Na3 62.39(19) . . ?
C2 C3 Na3 86.0(2) . . ?
C4 C3 Na3 120.8(3) . . ?
O1 C3 Na1 43.98(18) . . ?
C2 C3 Na1 94.2(2) . . ?
C4 C3 Na1 133.5(3) . . ?
Na3 C3 Na1 92.39(12) . . ?
C9 C4 C3 117.9(4) . . ?
C9 C4 C5 121.1(4) . . ?
C3 C4 C5 120.9(4) . . ?
C6 C5 C8 110.6(4) . . ?
C6 C5 C4 111.4(4) . . ?
C8 C5 C4 109.6(4) . . ?
C6 C5 C7 106.2(4) . . ?
C8 C5 C7 107.1(4) . . ?
C4 C5 C7 111.8(4) . . ?
C4 C9 C10 124.8(4) . . ?
C15 C10 C9 116.5(4) . . ?
C15 C10 C11 122.2(5) . . ?
C9 C10 C11 121.3(5) . . ?
C13B C11 C14A 140.4(9) . . ?
C13B C11 C10 110.2(8) . . ?
C14A C11 C10 108.7(6) . . ?
C13B C11 C12A 52.5(12) . . ?
C14A C11 C12A 106.7(9) . . ?
C10 C11 C12A 109.8(6) . . ?
C13B C11 C12B 110.2(17) . . ?
C14A C11 C12B 46.9(14) . . ?
C10 C11 C12B 111.3(11) . . ?
C12A C11 C12B 61.7(15) . . ?
C13B C11 C13A 59.5(13) . . ?
C14A C11 C13A 111.3(9) . . ?
C10 C11 C13A 111.9(5) . . ?
C12A C11 C13A 108.4(9) . . ?
C12B C11 C13A 136.4(12) . . ?
C13B C11 C14B 109(2) . . ?
C14A C11 C14B 65.1(16) . . ?
C10 C11 C14B 107.9(9) . . ?
C12A C11 C14B 141.9(10) . . ?
C12B C11 C14B 109(2) . . ?
C13A C11 C14B 50.9(16) . . ?
C10 C15 C2 123.1(4) . . ?
C29 C16 C17 120.0(4) . . ?
C29 C16 C1 120.4(4) . . ?
C17 C16 C1 119.6(3) . . ?
C29 C16 Na1 127.6(3) . . ?
C17 C16 Na1 63.7(2) . . ?
C1 C16 Na1 81.0(2) . . ?
O2 C17 C16 120.3(3) . . ?
O2 C17 C18 121.3(4) . . ?
C16 C17 C18 118.4(4) . . ?
O2 C17 Na1 62.3(2) . . ?
C16 C17 Na1 88.2(2) . . ?
C18 C17 Na1 118.5(3) . . ?
O2 C17 Na2 43.99(18) . . ?
C16 C17 Na2 93.6(2) . . ?
C18 C17 Na2 133.7(3) . . ?
Na1 C17 Na2 93.25(12) . . ?
C23 C18 C17 118.2(4) . . ?
C23 C18 C19 120.6(4) . . ?
C17 C18 C19 121.1(4) . . ?
C21 C19 C20 110.4(4) . . ?
C21 C19 C22 106.7(5) . . ?
C20 C19 C22 107.4(4) . . ?
C21 C19 C18 110.7(4) . . ?
C20 C19 C18 109.6(4) . . ?
C22 C19 C18 112.1(4) . . ?
C18 C23 C24 123.9(4) . . ?
C29 C24 C23 116.6(4) . . ?
C29 C24 C25 123.0(4) . . ?
C23 C24 C25 120.3(4) . . ?
C27 C25 C28 108.6(5) . . ?
C27 C25 C26 109.7(5) . . ?
C28 C25 C26 106.4(5) . . ?
C27 C25 C24 111.3(4) . . ?
C28 C25 C24 112.1(4) . . ?
C26 C25 C24 108.7(4) . . ?
C24 C29 C16 122.8(4) . . ?
C43 C30 C31 119.2(4) . . ?
C43 C30 C1 120.4(3) . . ?
C31 C30 C1 120.4(3) . . ?
C43 C30 Na2 127.7(3) . . ?
C31 C30 Na2 64.6(2) . . ?
C1 C30 Na2 79.8(2) . . ?
O3 C31 C30 119.5(3) . . ?
O3 C31 C32 122.2(3) . . ?
C30 C31 C32 118.2(4) . . ?
O3 C31 Na2 61.44(19) . . ?
C30 C31 Na2 87.0(2) . . ?
C32 C31 Na2 120.3(3) . . ?
O3 C31 Na3 43.86(17) . . ?
C30 C31 Na3 92.0(2) . . ?
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 121.3(4) . . ?
C36 C33 C34 108.0(4) . . ?
C36 C33 C35 109.7(4) . . ?
C34 C33 C35 106.7(4) . . ?
C36 C33 C32 111.3(4) . . ?
C34 C33 C32 112.2(4) . . ?
C35 C33 C32 108.9(4) . . ?
C32 C37 C38 123.5(4) . . ?
C43 C38 C37 116.3(4) . . ?
C43 C38 C39 123.4(4) . . ?
C37 C38 C39 120.2(4) . . ?
C41 C39 C38 112.1(4) . . ?
C41 C39 C40 107.9(4) . . ?
C38 C39 C40 110.2(5) . . ?
C41 C39 C42 108.0(5) . . ?
C38 C39 C42 108.8(4) . . ?
C40 C39 C42 109.8(5) . . ?
C38 C43 C30 123.8(4) . . ?
C101 O101 Na1 176.5(4) . . ?
O101 C101 C106 125.2(6) . . ?
O101 C101 C102 120.0(5) . . ?
C106 C101 C102 114.8(5) . . ?
C103 C102 C101 112.2(7) . . ?
C103 C102 C107 114.7(9) . . ?
C101 C102 C107 107.7(8) . . ?
C102 C103 C104 107.1(10) . . ?
C105 C104 C103 107.4(8) . . ?
C106 C105 C104 112.9(9) . . ?
C105 C106 C101 110.4(7) . . ?
C105 C106 C108 112.9(7) . . ?
C101 C106 C108 114.4(6) . . ?
C201 O201 Na2 172.4(8) . . ?
O201 C201 C206 140.3(11) . . ?
O201 C201 C202 109.5(10) . . ?
C206 C201 C202 110.1(11) . . ?
C203 C202 C201 119.3(14) . . ?
C203 C202 C207 113.6(16) . . ?
C201 C202 C207 106.8(14) . . ?
C204 C203 C202 101.9(14) . . ?
C203 C204 C205 125.6(15) . . ?
C206 C205 C204 106.7(14) . . ?
C208 C206 C205 110.5(13) . . ?
C208 C206 C201 114.9(12) . . ?
C205 C206 C201 110.2(12) . . ?
C301 O301 Na3 158.5(5) . . ?
O301 C301 C302 131.2(8) . . ?
O301 C301 C306 112.4(7) . . ?
C302 C301 C306 116.4(9) . . ?
C301 C302 C307 117.0(9) . . ?
C301 C302 C303 109.0(8) . . ?
C307 C302 C303 110.9(11) . . ?
C304 C303 C302 100.0(10) . . ?
C305 C304 C303 113.4(10) . . ?
C304 C305 C306 106.4(10) . . ?
C308 C306 C301 117.1(10) . . ?
C308 C306 C305 113.6(10) . . ?
C301 C306 C305 106.0(9) . . ?
O3B Na1B O401 127.11(15) 3_574 . ?
O3B Na1B O1B 94.69(11) 3_574 . ?
O401 Na1B O1B 113.97(17) . . ?
O3B Na1B O2B 92.93(11) 3_574 . ?
O401 Na1B O2B 112.49(15) . . ?
O1B Na1B O2B 113.39(11) . . ?
O3B Na1B C17B 121.85(12) 3_574 . ?
O401 Na1B C17B 86.94(14) . . ?
O1B Na1B C17B 113.92(12) . . ?
O2B Na1B C17B 29.94(10) . . ?
O3B Na1B C16B 142.01(12) 3_574 . ?
O401 Na1B C16B 84.65(13) . . ?
O1B Na1B C16B 88.69(11) . . ?
O2B Na1B C16B 51.80(10) . . ?
C17B Na1B C16B 28.71(12) . . ?
O3B Na1B C3B 118.00(12) 3_574 . ?
O401 Na1B C3B 96.94(17) . . ?
O1B Na1B C3B 23.31(10) . . ?
O2B Na1B C3B 109.30(11) . . ?
C17B Na1B C3B 98.56(12) . . ?
C16B Na1B C3B 70.50(11) . . ?
O3B Na1B C1B 127.11(11) 3_574 . ?
O401 Na1B C1B 105.73(14) . . ?
O1B Na1B C1B 62.01(10) . . ?
O2B Na1B C1B 61.32(10) . . ?
C17B Na1B C1B 51.94(11) . . ?
C16B Na1B C1B 29.11(10) . . ?
C3B Na1B C1B 49.00(10) . . ?
O3B Na1B Na3B 47.05(8) 3_574 3_574 ?
O401 Na1B Na3B 130.99(16) . 3_574 ?
O1B Na1B Na3B 115.03(9) . 3_574 ?
O2B Na1B Na3B 46.25(7) . 3_574 ?
C17B Na1B Na3B 74.82(10) . 3_574 ?
C16B Na1B Na3B 97.66(9) . 3_574 ?
C3B Na1B Na3B 130.14(9) . 3_574 ?
C1B Na1B Na3B 97.95(9) . 3_574 ?
O3B Na1B Na2B 48.86(8) 3_574 3_574 ?
O401 Na1B Na2B 133.63(13) . 3_574 ?
O1B Na1B Na2B 46.13(7) . 3_574 ?
O2B Na1B Na2B 113.85(9) . 3_574 ?
C17B Na1B Na2B 137.63(10) . 3_574 ?
C16B Na1B Na2B 126.59(9) . 3_574 ?
C3B Na1B Na2B 69.35(9) . 3_574 ?
C1B Na1B Na2B 97.60(9) . 3_574 ?
Na3B Na1B Na2B 82.86(5) 3_574 3_574 ?
O3B Na1B Na2B 86.74(8) 3_574 . ?
O401 Na1B Na2B 134.81(12) . . ?
O1B Na1B Na2B 87.96(8) . . ?
O2B Na1B Na2B 26.80(7) . . ?
C17B Na1B Na2B 47.90(9) . . ?
C16B Na1B Na2B 55.52(8) . . ?
C3B Na1B Na2B 89.44(8) . . ?
C1B Na1B Na2B 48.85(8) . . ?
Na3B Na1B Na2B 49.10(4) 3_574 . ?
Na2B Na1B Na2B 90.44(5) 3_574 . ?
O3B Na1B Na3B 87.57(8) 3_574 . ?
O401 Na1B Na3B 137.00(15) . . ?
O1B Na1B Na3B 28.28(7) . . ?
O2B Na1B Na3B 86.51(8) . . ?
C17B Na1B Na3B 95.19(10) . . ?
C16B Na1B Na3B 77.76(8) . . ?
C3B Na1B Na3B 40.20(8) . . ?
C1B Na1B Na3B 48.74(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 113.9(2) . . ?
Na2B O1B Na1B 87.18(11) 3_574 . ?
C3B O1B Na3B 87.1(2) . . ?
Na2B O1B Na3B 85.05(10) 3_574 . ?
Na1B O1B Na3B 124.65(12) . . ?
C16B C1B C2B 113.6(3) . . ?
C16B C1B C30B 112.7(3) . . ?
C2B C1B C30B 112.3(3) . . ?
C16B C1B Na1B 70.27(19) . . ?
C2B C1B Na1B 89.8(2) . . ?
C30B C1B Na1B 152.0(3) . . ?
O1B Na2B O2B 94.69(11) 3_574 . ?
O1B Na2B O501 124.85(16) 3_574 . ?
O2B Na2B O501 114.99(17) . . ?
O1B Na2B O3B 92.33(11) 3_574 . ?
O2B Na2B O3B 112.95(11) . . ?
O501 Na2B O3B 114.08(16) . . ?
O1B Na2B C31B 121.21(12) 3_574 . ?
O2B Na2B C31B 113.37(12) . . ?
O501 Na2B C31B 89.39(16) . . ?
O3B Na2B C31B 29.79(10) . . ?
O1B Na2B C30B 141.02(12) 3_574 . ?
O2B Na2B C30B 88.48(11) . . ?
O501 Na2B C30B 87.73(15) . . ?
O3B Na2B C30B 51.48(10) . . ?
C31B Na2B C30B 28.41(11) . . ?
O1B Na2B C17B 118.26(11) 3_574 . ?
O2B Na2B C17B 23.56(10) . . ?
O501 Na2B C17B 98.35(16) . . ?
O3B Na2B C17B 109.08(11) . . ?
C31B Na2B C17B 98.14(12) . . ?
C30B Na2B C17B 70.36(11) . . ?
O1B Na2B Na1B 46.69(8) 3_574 3_574 ?
O2B Na2B Na1B 114.05(9) . 3_574 ?
O501 Na2B Na1B 130.83(16) . 3_574 ?
O3B Na2B Na1B 45.93(7) . 3_574 ?
C31B Na2B Na1B 74.54(9) . 3_574 ?
C30B Na2B Na1B 96.91(9) . 3_574 ?
C17B Na2B Na1B 129.37(9) . 3_574 ?
O1B Na2B Na3B 49.03(8) 3_574 3_574 ?
O2B Na2B Na3B 46.01(8) . 3_574 ?
O501 Na2B Na3B 132.34(15) . 3_574 ?
O3B Na2B Na3B 113.41(9) . 3_574 ?
C31B Na2B Na3B 136.88(10) . 3_574 ?
C30B Na2B Na3B 126.06(10) . 3_574 ?
C17B Na2B Na3B 69.47(9) . 3_574 ?
Na1B Na2B Na3B 82.33(5) 3_574 3_574 ?
O1B Na2B Na1B 87.33(8) 3_574 . ?
O2B Na2B Na1B 28.03(7) . . ?
O501 Na2B Na1B 138.67(15) . . ?
O3B Na2B Na1B 86.30(8) . . ?
C31B Na2B Na1B 94.74(9) . . ?
C30B Na2B Na1B 77.52(8) . . ?
C17B Na2B Na1B 40.34(7) . . ?
Na1B Na2B Na1B 89.56(5) 3_574 . ?
Na3B Na2B Na1B 48.60(4) 3_574 . ?
O1B Na2B Na3B 86.06(8) 3_574 . ?
O2B Na2B Na3B 87.57(8) . . ?
O501 Na2B Na3B 137.03(14) . . ?
O3B Na2B Na3B 26.75(7) . . ?
C31B Na2B Na3B 47.64(9) . . ?
C30B Na2B Na3B 55.21(8) . . ?
C17B Na2B Na3B 89.35(8) . . ?
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(2) . 3_574 ?
C17B O2B Na2B 113.5(2) . . ?
Na3B O2B Na2B 87.72(10) 3_574 . ?
C17B O2B Na1B 87.6(2) . . ?
Na3B O2B Na1B 84.62(10) 3_574 . ?
Na2B O2B Na1B 125.17(12) . . ?
C15B C2B C3B 119.4(4) . . ?
C15B C2B C1B 121.0(4) . . ?
C3B C2B C1B 119.6(3) . . ?
C15B C2B Na3B 127.6(3) . . ?
C3B C2B Na3B 63.7(2) . . ?
C1B C2B Na3B 81.1(2) . . ?
O2B Na3B O3B 95.17(11) 3_574 . ?
O2B Na3B O601 129.36(19) 3_574 . ?
O3B Na3B O601 109.3(2) . . ?
O2B Na3B O1B 91.86(11) 3_574 . ?
O3B Na3B O1B 112.71(11) . . ?
O601 Na3B O1B 116.23(18) . . ?
O2B Na3B C3B 120.72(13) 3_574 . ?
O3B Na3B C3B 113.40(12) . . ?
O601 Na3B C3B 89.67(18) . . ?
O1B Na3B C3B 29.88(11) . . ?
O2B Na3B C2B 140.70(12) 3_574 . ?
O3B Na3B C2B 88.29(11) . . ?
O601 Na3B C2B 85.18(18) . . ?
O1B Na3B C2B 51.52(10) . . ?
C3B Na3B C2B 28.59(11) . . ?
O2B Na3B C31B 118.70(11) 3_574 . ?
O3B Na3B C31B 23.53(10) . . ?
O601 Na3B C31B 92.3(2) . . ?
O1B Na3B C31B 108.81(11) . . ?
C3B Na3B C31B 98.13(12) . . ?
C2B Na3B C31B 70.15(11) . . ?
O2B Na3B Na1B 49.13(8) 3_574 3_574 ?
O3B Na3B Na1B 46.43(8) . 3_574 ?
O601 Na3B Na1B 130.57(17) . 3_574 ?
O1B Na3B Na1B 113.17(9) . 3_574 ?
C3B Na3B Na1B 137.02(11) . 3_574 ?
C2B Na3B Na1B 126.20(10) . 3_574 ?
C31B Na3B Na1B 69.86(8) . 3_574 ?
O2B Na3B Na2B 46.27(8) 3_574 3_574 ?
O3B Na3B Na2B 114.38(9) . 3_574 ?
O601 Na3B Na2B 136.3(2) . 3_574 ?
O1B Na3B Na2B 45.92(7) . 3_574 ?
C3B Na3B Na2B 74.47(10) . 3_574 ?
C2B Na3B Na2B 97.00(9) . 3_574 ?
C31B Na3B Na2B 129.61(9) . 3_574 ?
Na1B Na3B Na2B 82.30(6) 3_574 3_574 ?
O2B Na3B Na1B 85.76(8) 3_574 . ?
O3B Na3B Na1B 87.02(8) . . ?
O601 Na3B Na1B 137.29(16) . . ?
O1B Na3B Na1B 27.06(7) . . ?
C3B Na3B Na1B 48.06(9) . . ?
C2B Na3B Na1B 55.27(8) . . ?
C31B Na3B Na1B 88.79(8) . . ?
Na1B Na3B Na1B 89.58(5) 3_574 . ?
Na2B Na3B Na1B 48.80(4) 3_574 . ?
O2B Na3B Na2B 87.59(8) 3_574 . ?
O3B Na3B Na2B 27.84(7) . . ?
O601 Na3B Na2B 132.44(19) . . ?
O1B Na3B Na2B 86.27(8) . . ?
C3B Na3B Na2B 94.98(10) . . ?
C2B Na3B Na2B 77.49(9) . . ?
C31B Na3B Na2B 40.17(8) . . ?
Na1B Na3B Na2B 48.79(4) 3_574 . ?
Na2B Na3B Na2B 90.02(5) 3_574 . ?
Na1B Na3B Na2B 59.72(4) . . ?
C31B O3B Na1B 159.6(2) . 3_574 ?
C31B O3B Na3B 113.1(2) . . ?
Na1B O3B Na3B 86.52(10) 3_574 . ?
C31B O3B Na2B 87.7(2) . . ?
Na1B O3B Na2B 85.21(11) 3_574 . ?
Na3B O3B Na2B 125.41(13) . . ?
O1B C3B C2B 120.1(3) . . ?
O1B C3B C4B 122.1(4) . . ?
C2B C3B C4B 117.8(4) . . ?
O1B C3B Na3B 62.98(19) . . ?
C2B C3B Na3B 87.7(2) . . ?
C4B C3B Na3B 117.9(3) . . ?
O1B C3B Na1B 42.82(18) . . ?
C2B C3B Na1B 92.8(2) . . ?
C4B C3B Na1B 136.5(3) . . ?
Na3B C3B Na1B 91.74(12) . . ?
C9B C4B C3B 118.6(4) . . ?
C9B C4B C5B 120.7(4) . . ?
C3B C4B C5B 120.7(4) . . ?
C6B C5B C8B 110.4(5) . . ?
C6B C5B C7B 106.5(5) . . ?
C8B C5B C7B 106.5(5) . . ?
C6B C5B C4B 111.3(4) . . ?
C8B C5B C4B 109.7(4) . . ?
C7B C5B C4B 112.3(4) . . ?
C4B C9B C10B 124.3(4) . . ?
C15B C10B C9B 116.4(4) . . ?
C15B C10B C11B 121.9(5) . . ?
C9B C10B C11B 121.6(5) . . ?
C13C C11B C13D 39.5(8) . . ?
C13C C11B C14D 132.8(12) . . ?
C13D C11B C14D 113.9(13) . . ?
C13C C11B C12C 115.7(12) . . ?
C13D C11B C12C 139.6(10) . . ?
C14D C11B C12C 53.5(12) . . ?
C13C C11B C10B 113.8(7) . . ?
C13D C11B C10B 112.0(9) . . ?
C14D C11B C10B 113.0(10) . . ?
C12C C11B C10B 107.8(7) . . ?
C13C C11B C12D 66.7(11) . . ?
C13D C11B C12D 104.7(12) . . ?
C14D C11B C12D 104.0(13) . . ?
C12C C11B C12D 54.6(10) . . ?
C10B C11B C12D 108.5(7) . . ?
C13C C11B C14C 110.6(10) . . ?
C13D C11B C14C 74.1(11) . . ?
C14D C11B C14C 48.2(11) . . ?
C12C C11B C14C 101.3(12) . . ?
C10B C11B C14C 106.6(6) . . ?
C12D C11B C14C 142.2(9) . . ?
C10B C15B C2B 123.3(4) . . ?
C29B C16B C17B 119.6(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 119.9(3) . . ?
O2B C17B C18B 121.7(4) . . ?
C16B C17B C18B 118.4(3) . . ?
O2B C17B Na1B 62.47(18) . . ?
C16B C17B Na1B 86.9(2) . . ?
C18B C17B Na1B 120.1(3) . . ?
O2B C17B Na2B 42.97(17) . . ?
C16B C17B Na2B 93.6(2) . . ?
C18B C17B Na2B 134.0(3) . . ?
Na1B C17B Na2B 91.76(12) . . ?
C23B C18B C17B 118.1(4) . . ?
C23B C18B C19B 120.6(4) . . ?
C17B C18B C19B 121.4(4) . . ?
C21B C19B C18B 111.4(4) . . ?
C21B C19B C22B 106.9(4) . . ?
C18B C19B C22B 112.0(4) . . ?
C21B C19B C20B 111.0(4) . . ?
C18B C19B C20B 109.4(4) . . ?
C22B C19B C20B 105.9(4) . . ?
C18B C23B C24B 124.5(4) . . ?
C23B C24B C29B 116.7(4) . . ?
C23B C24B C25B 120.0(4) . . ?
C29B C24B C25B 123.1(4) . . ?
C26B C25B C27B 108.3(5) . . ?
C26B C25B C24B 111.2(4) . . ?
C27B C25B C24B 112.4(4) . . ?
C26B C25B C28B 109.7(6) . . ?
C27B C25B C28B 107.4(6) . . ?
C24B C25B C28B 107.7(4) . . ?
C16B C29B C24B 122.6(4) . . ?
C43B C30B C31B 120.1(4) . . ?
C43B C30B C1B 119.6(3) . . ?
C31B C30B C1B 120.2(3) . . ?
C43B C30B Na2B 127.4(3) . . ?
C31B C30B Na2B 64.3(2) . . ?
C1B C30B Na2B 81.1(2) . . ?
O3B C31B C30B 120.4(3) . . ?
O3B C31B C32B 121.5(3) . . ?
C30B C31B C32B 118.1(3) . . ?
O3B C31B Na2B 62.49(19) . . ?
C30B C31B Na2B 87.3(2) . . ?
C32B C31B Na2B 118.7(3) . . ?
O3B C31B Na3B 43.41(17) . . ?
C30B C31B Na3B 93.7(2) . . ?
C32B C31B Na3B 134.8(3) . . ?
Na2B C31B Na3B 92.19(11) . . ?
C37B C32B C31B 118.3(4) . . ?
C37B C32B C33B 120.7(4) . . ?
C31B C32B C33B 121.0(4) . . ?
C35B C33B C34B 110.0(4) . . ?
C35B C33B C32B 111.3(4) . . ?
C34B C33B C32B 109.5(4) . . ?
C35B C33B C36B 107.4(4) . . ?
C34B C33B C36B 106.7(5) . . ?
C32B C33B C36B 111.9(4) . . ?
C38B C37B C32B 124.2(4) . . ?
C43B C38B C37B 116.8(4) . . ?
C43B C38B C39B 122.3(4) . . ?
C37B C38B C39B 120.9(4) . . ?
C41B C39B C40B 109.6(5) . . ?
C41B C39B C38B 109.3(4) . . ?
C40B C39B C38B 112.3(4) . . ?
C41B C39B C42B 107.6(4) . . ?
C40B C39B C42B 107.5(4) . . ?
C38B C39B C42B 110.4(4) . . ?
C38B C43B C30B 122.4(4) . . ?
C401 O401 Na1B 152.5(5) . . ?
O401 C401 C402 127.7(7) . . ?
O401 C401 C406 116.0(6) . . ?
C402 C401 C406 116.3(7) . . ?
C401 C402 C407 115.3(7) . . ?
C401 C402 C403 105.7(7) . . ?
C407 C402 C403 112.4(9) . . ?
C404 C403 C402 104.1(9) . . ?
C403 C404 C405 112.8(8) . . ?
C404 C405 C406 109.8(9) . . ?
C408 C406 C401 116.9(9) . . ?
C408 C406 C405 115.8(9) . . ?
C401 C406 C405 104.4(8) . . ?
C501 O501 Na2B 173.0(5) . . ?
O501 C501 C506 122.5(7) . . ?
O501 C501 C502 121.8(6) . . ?
C506 C501 C502 115.5(6) . . ?
C501 C502 C507 112.1(6) . . ?
C501 C502 C503 109.6(6) . . ?
C507 C502 C503 112.7(7) . . ?
C504 C503 C502 111.4(7) . . ?
C505 C504 C503 110.0(7) . . ?
C504 C505 C506 112.9(7) . . ?
C501 C506 C505 109.8(6) . . ?
C501 C506 C508 112.9(6) . . ?
C505 C506 C508 114.2(7) . . ?
C601 O601 Na3B 164.4(7) . . ?
O601 C601 C602 133.4(10) . . ?
O601 C601 C606 107.6(9) . . ?
C602 C601 C606 118.5(9) . . ?
C607 C602 C601 118.5(14) . . ?
C607 C602 C603 109.6(14) . . ?
C601 C602 C603 120.4(12) . . ?
C602 C603 C604 106.9(11) . . ?
C605 C604 C603 111.1(14) . . ?
C604 C605 C606 112.4(14) . . ?
C608 C606 C601 114.3(12) . . ?
C608 C606 C605 109.4(16) . . ?
C601 C606 C605 108.9(10) . . ?
O801 O801 C802 122(3) 3_665 3_665 ?
O801 O801 C804 79(2) 3_665 3_665 ?
C802 O801 C804 48.1(15) 3_665 3_665 ?
O801 O801 C802 32.3(18) 3_665 . ?
C802 O801 C802 153.9(14) 3_665 . ?
C804 O801 C802 108.6(13) 3_665 . ?
O801 C802 C801 138(3) 3_665 . ?
O801 C802 O801 26.1(14) 3_665 . ?
C801 C802 O801 115(2) . . ?
O801 C804 O803 103(2) 3_665 . ?
C902 C901 C909 68.0(15) . . ?
C902 C901 C906 42.7(17) . . ?
C909 C901 C906 25.6(15) . . ?
C901 C902 C906 102(3) . . ?
C901 C902 C909 68.2(15) . . ?
C906 C902 C909 34(2) . . ?
C905 O901 C906 153(5) . . ?
O901 C905 C904 136(5) . . ?
O901 C906 C902 134(4) . . ?
O901 C906 C901 98(4) . . ?
C902 C906 C901 36(2) . . ?
O902 C907 C908 129(4) . . ?
C909 O902 C907 132(5) . . ?
O902 C909 C902 155(5) . . ?
O902 C909 C901 116(5) . . ?
C902 C909 C901 44(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 O101 2.291(4) . ?
Na1 O3 2.291(3) 3_666 ?
Na1 O1 2.302(3) . ?
Na1 O2 2.385(3) . ?
Na1 C17 2.693(4) . ?
Na1 C16 3.001(4) . ?
Na1 C3 3.067(4) . ?
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 2.394(3) . ?
C1 C2 1.543(6) . ?
C1 C30 1.549(5) . ?
C1 C16 1.553(5) . ?
C1 Na3 3.080(4) . ?
C1 Na2 3.117(4) . ?
Na2 O1 2.264(3) 3_666 ?
Na2 O201 2.284(5) . ?
Na2 O2 2.285(3) . ?
Na2 O3 2.379(3) . ?
Na2 C31 2.708(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 1.334(5) . ?
O2 Na3 2.275(3) 3_666 ?
C2 C15 1.394(6) . ?
C2 C3 1.422(6) . ?
C2 Na3 2.963(4) . ?
Na3 O2 2.275(3) 3_666 ?
Na3 O3 2.293(3) . ?
Na3 O301 2.309(4) . ?
Na3 C3 2.700(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 1.440(6) . ?
C4 C9 1.386(7) . ?
C4 C5 1.543(7) . ?
C5 C6 1.526(7) . ?
C5 C8 1.529(7) . ?
C5 C7 1.555(7) . ?
C9 C10 1.387(7) . ?
C10 C15 1.371(7) . ?
C10 C11 1.544(6) . ?
C11 C13B 1.42(2) . ?
C11 C14A 1.504(12) . ?
C11 C12A 1.549(12) . ?
C11 C12B 1.57(3) . ?
C11 C13A 1.581(14) . ?
C11 C14B 1.65(3) . ?
C16 C29 1.398(6) . ?
C16 C17 1.414(6) . ?
C17 C18 1.434(6) . ?
C18 C23 1.391(6) . ?
C18 C19 1.542(6) . ?
C19 C21 1.525(8) . ?
C19 C20 1.530(7) . ?
C19 C22 1.535(7) . ?
C23 C24 1.400(6) . ?
C24 C29 1.379(6) . ?
C24 C25 1.539(6) . ?
C25 C27 1.512(7) . ?
C25 C28 1.512(8) . ?
C25 C26 1.525(8) . ?
C30 C43 1.391(6) . ?
C30 C31 1.423(5) . ?
C31 C32 1.429(6) . ?
C32 C37 1.384(6) . ?
C32 C33 1.549(6) . ?
C33 C36 1.537(7) . ?
C33 C34 1.538(7) . ?
C33 C35 1.546(7) . ?
C37 C38 1.404(6) . ?
C38 C43 1.372(6) . ?
C38 C39 1.531(6) . ?
C39 C41 1.523(7) . ?
C39 C40 1.542(8) . ?
C39 C42 1.543(8) . ?
O101 C101 1.189(6) . ?
C101 C106 1.492(9) . ?
C101 C102 1.531(9) . ?
C102 C103 1.433(13) . ?
C102 C107 1.619(13) . ?
C103 C104 1.611(15) . ?
C104 C105 1.530(14) . ?
C105 C106 1.427(12) . ?
C106 C108 1.499(10) . ?
O201 C201 1.125(9) . ?
C201 C206 1.505(14) . ?
C201 C202 1.578(19) . ?
C202 C203 1.459(19) . ?
C202 C207 1.58(2) . ?
C203 C204 1.449(18) . ?
C204 C205 1.512(19) . ?
C205 C206 1.460(17) . ?
C206 C208 1.436(15) . ?
O301 C301 1.180(7) . ?
C301 C302 1.416(10) . ?
C301 C306 1.517(13) . ?
C302 C307 1.526(14) . ?
C302 C303 1.621(14) . ?
C303 C304 1.549(17) . ?
C304 C305 1.409(14) . ?
C305 C306 1.617(14) . ?
C306 C308 1.390(13) . ?
Na1B O3B 2.270(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 2.963(4) . ?
Na1B C3B 3.086(4) . ?
Na1B C1B 3.106(4) . ?
Na1B Na3B 3.127(2) 3_574 ?
Na1B Na2B 3.148(2) 3_574 ?
Na1B Na2B 4.131(2) . ?
Na1B Na3B 4.146(2) . ?
O1B C3B 1.335(5) . ?
O1B Na2B 2.272(3) 3_574 ?
O1B Na3B 2.388(3) . ?
C1B C16B 1.531(5) . ?
C1B C2B 1.541(5) . ?
C1B C30B 1.555(5) . ?
Na2B O1B 2.272(3) 3_574 ?
Na2B O2B 2.279(3) . ?
Na2B O501 2.297(4) . ?
Na2B O3B 2.379(3) . ?
Na2B C31B 2.680(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 1.388(6) . ?
C2B C3B 1.429(6) . ?
C2B Na3B 2.984(4) . ?
Na3B O2B 2.269(3) 3_574 ?
Na3B O3B 2.293(3) . ?
Na3B O601 2.323(6) . ?
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(4) . ?
O3B Na1B 2.270(3) 3_574 ?
C3B C4B 1.433(6) . ?
C4B C9B 1.380(6) . ?
C4B C5B 1.553(6) . ?
C5B C6B 1.526(8) . ?
C5B C8B 1.532(8) . ?
C5B C7B 1.547(7) . ?
C9B C10B 1.386(7) . ?
C10B C15B 1.380(7) . ?
C10B C11B 1.537(7) . ?
C11B C13C 1.468(18) . ?
C11B C13D 1.482(19) . ?
C11B C14D 1.49(2) . ?
C11B C12C 1.495(15) . ?
C11B C12D 1.587(19) . ?
C11B C14C 1.644(14) . ?
C16B C29B 1.393(6) . ?
C16B C17B 1.426(6) . ?
C17B C18B 1.438(6) . ?
C18B C23B 1.385(6) . ?
C18B C19B 1.536(6) . ?
C19B C21B 1.514(7) . ?
C19B C22B 1.545(6) . ?
C19B C20B 1.549(7) . ?
C23B C24B 1.387(7) . ?
C24B C29B 1.394(6) . ?
C24B C25B 1.539(6) . ?
C25B C26B 1.515(7) . ?
C25B C27B 1.538(9) . ?
C25B C28B 1.540(9) . ?
C30B C43B 1.401(5) . ?
C30B C31B 1.415(5) . ?
C31B C32B 1.427(6) . ?
C32B C37B 1.394(6) . ?
C32B C33B 1.548(6) . ?
C33B C35B 1.522(7) . ?
C33B C34B 1.527(8) . ?
C33B C36B 1.549(7) . ?
C37B C38B 1.386(6) . ?
C38B C43B 1.380(6) . ?
C38B C39B 1.548(6) . ?
C39B C41B 1.517(8) . ?
C39B C40B 1.526(7) . ?
C39B C42B 1.553(7) . ?
O401 C401 1.166(7) . ?
C401 C402 1.472(9) . ?
C401 C406 1.535(11) . ?
C402 C407 1.498(12) . ?
C402 C403 1.593(12) . ?
C403 C404 1.493(15) . ?
C404 C405 1.501(13) . ?
C405 C406 1.545(12) . ?
C406 C408 1.430(13) . ?
O501 C501 1.206(7) . ?
C501 C506 1.481(9) . ?
C501 C502 1.515(10) . ?
C502 C507 1.531(11) . ?
C502 C503 1.548(11) . ?
C503 C504 1.540(12) . ?
C504 C505 1.488(11) . ?
C505 C506 1.525(10) . ?
C506 C508 1.525(10) . ?
O601 C601 1.149(9) . ?
C601 C602 1.441(13) . ?
C601 C606 1.525(13) . ?
C602 C607 1.376(15) . ?
C602 C603 1.476(14) . ?
C603 C604 1.537(16) . ?
C604 C605 1.498(17) . ?
C605 C606 1.545(16) . ?
C606 C608 1.419(14) . ?
O801 O801 0.90(3) 3_665 ?
O801 C802 1.093(19) 3_665 ?
O801 C804 1.29(3) 3_665 ?
O801 C802 1.74(3) . ?
C801 C802 1.27(3) . ?
C802 O801 1.093(19) 3_665 ?
O803 C804 1.59(4) . ?
C804 O801 1.29(3) 3_665 ?
C901 C902 1.02(6) . ?
C901 C909 1.37(3) . ?
C901 C906 1.71(4) . ?
C902 C906 1.18(3) . ?
C902 C909 1.37(3) . ?
O901 C905 1.17(2) . ?
O901 C906 1.18(2) . ?
C904 C905 1.18(3) . ?
C907 O902 1.18(2) . ?
C907 C908 1.37(3) . ?
O902 C909 1.17(2) . ?
