#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/62/1506269.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_1506269
loop_
_publ_author_name
'Salorinne, Kirsi'
'Nissinen, Maija'
_publ_section_title
;
 Novel tetramethoxy resorcinarene bis-crown ethers.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              5473
_journal_page_last               5476
_journal_paper_doi               10.1021/ol062138d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C62 H88 Cl Na O20'
_chemical_formula_weight         1211.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.153(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.607(1)
_cell_length_b                   15.5535(5)
_cell_length_c                   24.7751(8)
_cell_measurement_temperature    173(2)
_cell_volume                     12705.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10987
_diffrn_reflns_theta_full        67.13
_diffrn_reflns_theta_max         67.13
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_correction_T_min  0.7950
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Denzo (Otwinoski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         10987
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1281P)²+45.6376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2520
_reflns_number_gt                7353
_reflns_number_total             10987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol062138dsi20060830_015533.cif
_cod_data_source_block           BC5NaClO4
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1506269
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.40058(12) 0.4205(2) 0.32230(16) 0.0325(9) Uani 1 1 d . . .
C2 C 0.42166(12) 0.3687(2) 0.36375(15) 0.0317(9) Uani 1 1 d . . .
H2 H 0.4504 0.3732 0.3721 0.038 Uiso 1 1 calc R . .
C3 C 0.40320(12) 0.3104(2) 0.39383(15) 0.0304(8) Uani 1 1 d . . .
C4 C 0.36102(12) 0.3045(3) 0.37993(16) 0.0336(9) Uani 1 1 d . . .
C5 C 0.33864(12) 0.3529(3) 0.33735(17) 0.0378(10) Uani 1 1 d . . .
H5 H 0.3100 0.3470 0.3278 0.045 Uiso 1 1 calc R . .
C6 C 0.35885(12) 0.4098(3) 0.30918(16) 0.0357(9) Uani 1 1 d . A .
C7 C 0.42660(12) 0.2559(2) 0.44053(15) 0.0306(8) Uani 1 1 d . . .
H7 H 0.4108 0.2582 0.4708 0.037 Uiso 1 1 calc R . .
C8 C 0.42861(11) 0.1618(3) 0.42524(16) 0.0307(8) Uani 1 1 d . . .
C9 C 0.42176(11) 0.1314(2) 0.37138(15) 0.0287(8) Uani 1 1 d . . .
H9 H 0.4167 0.1721 0.3423 0.034 Uiso 1 1 calc R . .
C10 C 0.42191(11) 0.0443(3) 0.35762(16) 0.0317(9) Uani 1 1 d . . .
C11 C 0.42944(12) -0.0146(3) 0.40112(16) 0.0334(9) Uani 1 1 d . . .
C12 C 0.43730(13) 0.0121(3) 0.45557(17) 0.0360(9) Uani 1 1 d . . .
H12 H 0.4431 -0.0287 0.4846 0.043 Uiso 1 1 calc R . .
C13 C 0.43663(12) 0.0998(3) 0.46713(16) 0.0336(9) Uani 1 1 d . . .
C14 C 0.41348(12) 0.0122(3) 0.29813(15) 0.0310(9) Uani 1 1 d . . .
H14 H 0.3926 -0.0342 0.2961 0.037 Uiso 1 1 calc R . .
C15 C 0.39504(11) 0.0808(2) 0.25761(16) 0.0297(8) Uani 1 1 d . . .
C16 C 0.41746(11) 0.1303(2) 0.22669(15) 0.0288(8) Uani 1 1 d . . .
H16 H 0.4459 0.1213 0.2326 0.035 Uiso 1 1 calc R . .
C17 C 0.40088(11) 0.1911(2) 0.18828(15) 0.0283(8) Uani 1 1 d . . .
C18 C 0.35886(12) 0.2037(3) 0.18047(16) 0.0314(9) Uani 1 1 d . . .
C19 C 0.33526(12) 0.1588(3) 0.21114(17) 0.0358(9) Uani 1 1 d . . .
H19 H 0.3070 0.1695 0.2062 0.043 Uiso 1 1 calc R . .
C20 C 0.35353(12) 0.0978(3) 0.24918(16) 0.0332(9) Uani 1 1 d . . .
C21 C 0.42540(11) 0.2437(2) 0.15415(16) 0.0301(8) Uani 1 1 d . . .
H21 H 0.4106 0.2394 0.1152 0.036 Uiso 1 1 calc R . .
C22 C 0.42647(11) 0.3385(2) 0.16848(15) 0.0300(8) Uani 1 1 d . . .
C23 C 0.42427(12) 0.3681(3) 0.22063(15) 0.0312(9) Uani 1 1 d . . .
H23 H 0.4227 0.3270 0.2485 0.037 Uiso 1 1 calc R . .
C24 C 0.42430(12) 0.4556(3) 0.23415(16) 0.0333(9) Uani 1 1 d . . .
C25 C 0.42707(12) 0.5142(3) 0.19235(16) 0.0337(9) Uani 1 1 d . . .
C26 C 0.42956(12) 0.4875(3) 0.13993(17) 0.0354(9) Uani 1 1 d . . .
H26 H 0.4316 0.5285 0.1122 0.042 Uiso 1 1 calc R . .
C27 C 0.42899(12) 0.4000(3) 0.12828(16) 0.0339(9) Uani 1 1 d . . .
C28 C 0.42069(13) 0.4865(3) 0.29096(16) 0.0356(9) Uani 1 1 d . . .
H28 H 0.4021 0.5373 0.2852 0.043 Uiso 1 1 calc R . .
C29 C 0.46874(12) 0.2917(3) 0.46484(17) 0.0363(9) Uani 1 1 d . . .
H29A H 0.4839 0.2489 0.4905 0.044 Uiso 1 1 calc R . .
H29B H 0.4839 0.3012 0.4348 0.044 Uiso 1 1 calc R . .
C30 C 0.46634(15) 0.3758(3) 0.49532(18) 0.0475(11) Uani 1 1 d . . .
H30A H 0.4509 0.4179 0.4702 0.071 Uiso 1 1 calc R . .
H30B H 0.4938 0.3977 0.5089 0.071 Uiso 1 1 calc R . .
H30C H 0.4528 0.3659 0.5264 0.071 Uiso 1 1 calc R . .
C31 C 0.45150(13) -0.0305(3) 0.28308(16) 0.0359(9) Uani 1 1 d . . .
H31A H 0.4715 0.0146 0.2789 0.043 Uiso 1 1 calc R . .
H31B H 0.4642 -0.0688 0.3135 0.043 Uiso 1 1 calc R . .
C32 C 0.44139(16) -0.0826(3) 0.22998(19) 0.0490(11) Uani 1 1 d . . .
H32A H 0.4214 -0.1270 0.2338 0.073 Uiso 1 1 calc R . .
H32B H 0.4661 -0.1098 0.2227 0.073 Uiso 1 1 calc R . .
H32C H 0.4301 -0.0444 0.1994 0.073 Uiso 1 1 calc R . .
C33 C 0.46818(12) 0.2090(3) 0.15472(16) 0.0330(9) Uani 1 1 d . . .
H33A H 0.4837 0.2524 0.1381 0.040 Uiso 1 1 calc R . .
H33B H 0.4821 0.2003 0.1933 0.040 Uiso 1 1 calc R . .
C34 C 0.46817(13) 0.1248(3) 0.12357(18) 0.0405(10) Uani 1 1 d . . .
H34A H 0.4531 0.0813 0.1400 0.061 Uiso 1 1 calc R . .
H34B H 0.4962 0.1053 0.1257 0.061 Uiso 1 1 calc R . .
H34C H 0.4553 0.1335 0.0850 0.061 Uiso 1 1 calc R . .
C35 C 0.46158(16) 0.5200(3) 0.32274(18) 0.0498(12) Uani 1 1 d . . .
H35A H 0.4795 0.4705 0.3351 0.060 Uiso 1 1 calc R . .
H35B H 0.4746 0.5551 0.2977 0.060 Uiso 1 1 calc R . .
C36 C 0.4574(2) 0.5739(4) 0.3724(2) 0.0777(19) Uani 1 1 d . . .
H36A H 0.4396 0.6230 0.3605 0.117 Uiso 1 1 calc R . .
H36B H 0.4842 0.5946 0.3906 0.117 Uiso 1 1 calc R . .
H36C H 0.4457 0.5387 0.3982 0.117 Uiso 1 1 calc R . .
C37A C 0.2947(8) 0.442(4) 0.2503(14) 0.076(8) Uani 0.63(10) 1 d P A 1
H37A H 0.2810 0.4600 0.2799 0.114 Uiso 0.63(10) 1 calc PR A 1
H37B H 0.2905 0.3799 0.2438 0.114 Uiso 0.63(10) 1 calc PR A 1
H37C H 0.2833 0.4733 0.2166 0.114 Uiso 0.63(10) 1 calc PR A 1
C37B C 0.2998(12) 0.473(3) 0.2576(17) 0.045(7) Uani 0.37(10) 1 d P A 2
H37D H 0.2856 0.4189 0.2471 0.067 Uiso 0.37(10) 1 calc PR A 2
H37E H 0.2923 0.5152 0.2280 0.067 Uiso 0.37(10) 1 calc PR A 2
H37F H 0.2923 0.4951 0.2914 0.067 Uiso 0.37(10) 1 calc PR A 2
C38 C 0.45036(16) 0.0697(3) 0.56351(17) 0.0479(12) Uani 1 1 d . . .
H38A H 0.4267 0.0322 0.5617 0.072 Uiso 1 1 calc R . .
H38B H 0.4558 0.0996 0.5990 0.072 Uiso 1 1 calc R . .
H38C H 0.4740 0.0350 0.5597 0.072 Uiso 1 1 calc R . .
C39 C 0.29095(13) 0.0721(4) 0.2772(2) 0.0552(14) Uani 1 1 d . . .
H39A H 0.2885 0.1334 0.2852 0.083 Uiso 1 1 calc R . .
H39B H 0.2796 0.0379 0.3037 0.083 Uiso 1 1 calc R . .
H39C H 0.2761 0.0598 0.2399 0.083 Uiso 1 1 calc R . .
C40 C 0.43048(19) 0.4292(3) 0.03394(19) 0.0588(14) Uani 1 1 d . . .
H40A H 0.4064 0.4660 0.0300 0.088 Uiso 1 1 calc R . .
H40B H 0.4305 0.3990 -0.0008 0.088 Uiso 1 1 calc R . .
H40C H 0.4549 0.4647 0.0432 0.088 Uiso 1 1 calc R . .
C41 C 0.29951(12) 0.2454(3) 0.40136(18) 0.0401(10) Uani 1 1 d . . .
H41A H 0.2888 0.2258 0.3633 0.048 Uiso 1 1 calc R . .
H41B H 0.2885 0.3034 0.4059 0.048 Uiso 1 1 calc R . .
C42 C 0.28686(13) 0.1839(3) 0.44182(19) 0.0432(10) Uani 1 1 d . . .
H42A H 0.3046 0.1932 0.4782 0.052 Uiso 1 1 calc R . .
H42B H 0.2588 0.1982 0.4455 0.052 Uiso 1 1 calc R . .
C44 C 0.32850(14) 0.0626(3) 0.4293(2) 0.0466(11) Uani 1 1 d . . .
H44A H 0.3465 0.0788 0.4644 0.056 Uiso 1 1 calc R . .
H44B H 0.3398 0.0874 0.3987 0.056 Uiso 1 1 calc R . .
C45 C 0.32617(15) -0.0328(3) 0.42411(18) 0.0471(11) Uani 1 1 d . . .
H45A H 0.3059 -0.0490 0.3911 0.057 Uiso 1 1 calc R . .
H45B H 0.3528 -0.0562 0.4200 0.057 Uiso 1 1 calc R . .
C47 C 0.32272(16) -0.1568(3) 0.4791(2) 0.0588(14) Uani 1 1 d . . .
H47A H 0.3200 -0.1834 0.4423 0.071 Uiso 1 1 calc R . .
H47B H 0.3019 -0.1830 0.4973 0.071 Uiso 1 1 calc R . .
C48 C 0.36358(14) -0.1777(3) 0.5118(2) 0.0541(13) Uani 1 1 d . . .
H48A H 0.3660 -0.1522 0.5489 0.065 Uiso 1 1 calc R . .
H48B H 0.3658 -0.2409 0.5163 0.065 Uiso 1 1 calc R . .
C50 C 0.40938(17) -0.2064(3) 0.4516(2) 0.0535(13) Uani 1 1 d . . .
H50A H 0.3860 -0.2227 0.4225 0.064 Uiso 1 1 calc R . .
H50B H 0.4201 -0.2592 0.4715 0.064 Uiso 1 1 calc R . .
C51 C 0.44189(15) -0.1657(3) 0.4257(2) 0.0484(11) Uani 1 1 d . . .
H51A H 0.4627 -0.1401 0.4551 0.058 Uiso 1 1 calc R . .
H51B H 0.4552 -0.2108 0.4073 0.058 Uiso 1 1 calc R . .
C52 C 0.29980(13) 0.2694(3) 0.1260(2) 0.0454(11) Uani 1 1 d . . .
H52A H 0.2886 0.2928 0.1571 0.055 Uiso 1 1 calc R . .
H52B H 0.2881 0.2115 0.1171 0.055 Uiso 1 1 calc R . .
C53 C 0.28873(15) 0.3272(3) 0.07687(19) 0.0494(12) Uani 1 1 d . . .
H53A H 0.3092 0.3201 0.0534 0.059 Uiso 1 1 calc R . .
H53B H 0.2623 0.3083 0.0552 0.059 Uiso 1 1 calc R . .
C55 C 0.32448(13) 0.4558(3) 0.1091(2) 0.0479(11) Uani 1 1 d . . .
H55A H 0.3430 0.4450 0.0832 0.057 Uiso 1 1 calc R . .
H55B H 0.3369 0.4319 0.1455 0.057 Uiso 1 1 calc R . .
C56 C 0.31752(15) 0.5504(3) 0.11371(19) 0.0480(11) Uani 1 1 d . . .
H56A H 0.2976 0.5598 0.1377 0.058 Uiso 1 1 calc R . .
H56B H 0.3433 0.5781 0.1314 0.058 Uiso 1 1 calc R . .
C58 C 0.33258(16) 0.6224(4) 0.0325(2) 0.0556(13) Uani 1 1 d . . .
H58A H 0.3186 0.6425 -0.0041 0.067 Uiso 1 1 calc R . .
H58B H 0.3508 0.5746 0.0268 0.067 Uiso 1 1 calc R . .
C59 C 0.35784(15) 0.6944(3) 0.0610(2) 0.0521(12) Uani 1 1 d . . .
H59A H 0.3668 0.7323 0.0335 0.063 Uiso 1 1 calc R . .
H59B H 0.3417 0.7292 0.0824 0.063 Uiso 1 1 calc R . .
C61 C 0.41134(15) 0.7143(3) 0.13892(19) 0.0491(12) Uani 1 1 d . . .
H61A H 0.3912 0.7371 0.1596 0.059 Uiso 1 1 calc R . .
H61B H 0.4238 0.7634 0.1230 0.059 Uiso 1 1 calc R . .
C62 C 0.44317(15) 0.6642(3) 0.17645(19) 0.0453(11) Uani 1 1 d . . .
H62A H 0.4611 0.6358 0.1546 0.054 Uiso 1 1 calc R . .
H62B H 0.4599 0.7039 0.2027 0.054 Uiso 1 1 calc R . .
O4 O 0.34298(8) 0.24848(19) 0.41119(11) 0.0389(7) Uani 1 1 d . . .
O6 O 0.33896(9) 0.4599(2) 0.26620(12) 0.0492(8) Uani 1 1 d . . .
O11 O 0.42641(10) -0.10026(18) 0.38638(12) 0.0424(7) Uani 1 1 d . . .
O13 O 0.44247(10) 0.13122(19) 0.52020(11) 0.0417(7) Uani 1 1 d . . .
O18 O 0.34273(8) 0.26332(19) 0.14123(11) 0.0387(7) Uani 1 1 d . . .
O20 O 0.33210(8) 0.0508(2) 0.28100(12) 0.0430(7) Uani 1 1 d . . .
O25 O 0.42561(10) 0.60033(18) 0.20651(12) 0.0454(8) Uani 1 1 d . . .
O27 O 0.42990(10) 0.36819(18) 0.07649(11) 0.0412(7) Uani 1 1 d . . .
O43 O 0.28833(9) 0.09496(19) 0.42799(12) 0.0423(7) Uani 1 1 d . . .
O46 O 0.31473(10) -0.0676(2) 0.47247(13) 0.0504(8) Uani 1 1 d . . .
O49 O 0.39664(9) -0.1483(2) 0.48839(13) 0.0474(8) Uani 1 1 d . . .
O54 O 0.28596(9) 0.41610(19) 0.08929(13) 0.0452(7) Uani 1 1 d . . .
O57 O 0.30301(10) 0.5904(2) 0.06159(13) 0.0485(8) Uani 1 1 d . . .
O60 O 0.39215(9) 0.6591(2) 0.09668(12) 0.0466(8) Uani 1 1 d . . .
Na1 Na 0.25327(5) 0.00550(12) 0.48479(7) 0.0463(4) Uani 1 1 d . . .
Cl1 Cl 0.21415(5) -0.08869(9) 0.57942(6) 0.0657(4) Uani 1 1 d . . .
O91 O 0.24521(16) -0.1071(3) 0.54965(18) 0.0937(15) Uani 1 1 d . . .
O92 O 0.2309(2) -0.0818(5) 0.6358(3) 0.158(2) Uani 1 1 d . . .
O93 O 0.1973(2) -0.0109(4) 0.5601(4) 0.166(3) Uani 1 1 d . . .
O94 O 0.1845(2) -0.1518(5) 0.5707(3) 0.158(2) Uani 1 1 d . . .
O70 O 0.28273(13) 0.0970(3) 0.56204(17) 0.0752(12) Uani 1 1 d . . .
C70 C 0.3033(2) 0.0784(4) 0.6041(2) 0.0613(15) Uani 1 1 d . . .
C71 C 0.3399(3) 0.0184(6) 0.6050(3) 0.116(3) Uani 1 1 d . . .
H71A H 0.3422 0.0044 0.5672 0.173 Uiso 1 1 calc R . .
H71B H 0.3359 -0.0346 0.6247 0.173 Uiso 1 1 calc R . .
H71C H 0.3647 0.0472 0.6236 0.173 Uiso 1 1 calc R . .
C72 C 0.2981(3) 0.1055(6) 0.6578(3) 0.115(3) Uani 1 1 d . . .
H72A H 0.2876 0.1645 0.6558 0.173 Uiso 1 1 calc R . .
H72B H 0.3243 0.1034 0.6834 0.173 Uiso 1 1 calc R . .
H72C H 0.2789 0.0671 0.6708 0.173 Uiso 1 1 calc R . .
O80A O 0.2323(3) 0.2439(8) 0.2578(5) 0.123(4) Uiso 0.50 1 d PD B 1
C81A C 0.1867(4) 0.3069(9) 0.1903(5) 0.083(4) Uiso 0.50 1 d PD B 1
H81A H 0.2036 0.3567 0.2037 0.125 Uiso 0.50 1 calc PR B 1
H81B H 0.1581 0.3239 0.1833 0.125 Uiso 0.50 1 calc PR B 1
H81C H 0.1938 0.2859 0.1561 0.125 Uiso 0.50 1 calc PR B 1
C82A C 0.1693(8) 0.1642(15) 0.2379(12) 0.187(12) Uiso 0.50 1 d PD B 1
H82A H 0.1865 0.1146 0.2504 0.280 Uiso 0.50 1 calc PR B 1
H82B H 0.1523 0.1515 0.2019 0.280 Uiso 0.50 1 calc PR B 1
H82C H 0.1519 0.1766 0.2645 0.280 Uiso 0.50 1 calc PR B 1
O80B O 0.2110(4) 0.2042(8) 0.2768(4) 0.120(4) Uiso 0.50 1 d PD B 2
C81B C 0.2086(7) 0.2933(12) 0.2012(7) 0.135(7) Uiso 0.50 1 d PD B 2
H81D H 0.1959 0.3495 0.2038 0.203 Uiso 0.50 1 calc PR B 2
H81E H 0.2026 0.2736 0.1629 0.203 Uiso 0.50 1 calc PR B 2
H81F H 0.2380 0.2984 0.2136 0.203 Uiso 0.50 1 calc PR B 2
C82B C 0.1513(4) 0.1967(11) 0.2172(7) 0.098(5) Uiso 0.50 1 d PD B 2
H82D H 0.1455 0.1620 0.2478 0.147 Uiso 0.50 1 calc PR B 2
H82E H 0.1501 0.1600 0.1847 0.147 Uiso 0.50 1 calc PR B 2
H82F H 0.1311 0.2427 0.2088 0.147 Uiso 0.50 1 calc PR B 2
C80 C 0.1938(2) 0.2362(5) 0.2332(3) 0.096(2) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C6 C1 C2 116.9(4) . .
C6 C1 C28 119.4(4) . .
C2 C1 C28 123.8(4) . .
C1 C2 C3 123.9(4) . .
C2 C3 C4 116.6(4) . .
C2 C3 C7 123.4(4) . .
C4 C3 C7 120.1(3) . .
O4 C4 C5 122.3(4) . .
O4 C4 C3 116.0(3) . .
C5 C4 C3 121.7(4) . .
C6 C5 C4 118.8(4) . .
C5 C6 O6 122.5(4) . .
C5 C6 C1 122.1(4) . .
O6 C6 C1 115.4(4) . .
C8 C7 C3 112.8(3) . .
C8 C7 C29 111.5(3) . .
C3 C7 C29 113.5(3) . .
C9 C8 C13 116.5(4) . .
C9 C8 C7 124.1(3) . .
C13 C8 C7 119.3(3) . .
C8 C9 C10 123.8(4) . .
C9 C10 C11 117.1(4) . .
C9 C10 C14 122.8(3) . .
C11 C10 C14 120.1(4) . .
O11 C11 C12 122.5(3) . .
O11 C11 C10 115.8(3) . .
C12 C11 C10 121.7(4) . .
C11 C12 C13 119.0(4) . .
O13 C13 C12 122.4(3) . .
O13 C13 C8 115.6(4) . .
C12 C13 C8 121.9(4) . .
C15 C14 C10 112.6(3) . .
C15 C14 C31 113.2(3) . .
C10 C14 C31 111.4(3) . .
C20 C15 C16 116.2(3) . .
C20 C15 C14 120.1(3) . .
C16 C15 C14 123.7(3) . .
C17 C16 C15 124.3(4) . .
C16 C17 C18 116.9(3) . .
C16 C17 C21 124.0(3) . .
C18 C17 C21 119.0(3) . .
O18 C18 C19 122.5(3) . .
O18 C18 C17 116.1(3) . .
C19 C18 C17 121.4(3) . .
C18 C19 C20 119.3(4) . .
O20 C20 C19 122.5(4) . .
O20 C20 C15 115.7(3) . .
C19 C20 C15 121.8(4) . .
C22 C21 C17 112.5(3) . .
C22 C21 C33 111.1(3) . .
C17 C21 C33 114.3(3) . .
C23 C22 C27 117.3(4) . .
C23 C22 C21 122.6(3) . .
C27 C22 C21 120.2(3) . .
C22 C23 C24 123.2(4) . .
C25 C24 C23 117.0(4) . .
C25 C24 C28 120.7(4) . .
C23 C24 C28 122.3(4) . .
C26 C25 O25 122.7(4) . .
C26 C25 C24 121.7(4) . .
O25 C25 C24 115.6(3) . .
C25 C26 C27 119.3(4) . .
O27 C27 C26 122.8(4) . .
O27 C27 C22 115.6(3) . .
C26 C27 C22 121.6(4) . .
C24 C28 C1 112.5(3) . .
C24 C28 C35 111.1(4) . .
C1 C28 C35 114.1(3) . .
C30 C29 C7 111.9(3) . .
C32 C31 C14 112.2(3) . .
C34 C33 C21 113.0(3) . .
C36 C35 C28 112.9(5) . .
O4 C41 C42 108.5(3) . .
O43 C42 C41 115.3(4) . .
O43 C44 C45 108.3(4) . .
O46 C45 C44 108.7(4) . .
O46 C47 C48 114.3(4) . .
O49 C48 C47 114.7(4) . .
O49 C50 C51 109.9(4) . .
O11 C51 C50 112.9(4) . .
O18 C52 C53 109.5(4) . .
O54 C53 C52 115.0(4) . .
O54 C55 C56 107.8(4) . .
O57 C56 C55 112.9(4) . .
O57 C58 C59 114.3(4) . .
O60 C59 C58 108.7(4) . .
O60 C61 C62 108.3(4) . .
O25 C62 C61 111.5(4) . .
C4 O4 C41 118.0(3) . .
C37B O6 C6 122.3(18) . .
C6 O6 C37A 113.9(13) . .
C11 O11 C51 120.4(3) . .
C13 O13 C38 116.8(3) . .
C18 O18 C52 118.2(3) . .
C20 O20 C39 117.0(3) . .
C25 O25 C62 119.9(3) . .
C27 O27 C40 117.1(3) . .
C42 O43 C44 114.2(3) . .
C42 O43 Na1 111.8(2) . .
C44 O43 Na1 110.1(3) . .
C47 O46 C45 113.1(4) . .
C47 O46 Na1 126.2(3) . .
C45 O46 Na1 107.5(3) . .
C50 O49 C48 114.6(4) . .
C53 O54 C55 113.6(3) . .
C53 O54 Na1 115.7(2) . 4
C55 O54 Na1 109.2(3) . 4
C58 O57 C56 117.3(4) . .
C58 O57 Na1 120.7(3) . 4
C56 O57 Na1 106.9(3) . 4
C61 O60 C59 115.2(4) . .
O57 Na1 O91 122.24(16) 4_545 .
O57 Na1 O46 143.65(13) 4_545 .
O91 Na1 O46 87.25(15) . .
O57 Na1 O70 102.50(15) 4_545 .
O91 Na1 O70 88.96(17) . .
O46 Na1 O70 98.41(15) . .
O57 Na1 O43 80.46(12) 4_545 .
O91 Na1 O43 157.24(16) . .
O46 Na1 O43 71.16(11) . .
O70 Na1 O43 87.23(13) . .
O57 Na1 O54 72.37(11) 4_545 4_545
O91 Na1 O54 88.51(16) . 4_545
O46 Na1 O54 89.30(12) . 4_545
O70 Na1 O54 171.76(16) . 4_545
O43 Na1 O54 98.07(12) . 4_545
O57 Na1 O93 78.94(16) 4_545 .
O91 Na1 O93 48.88(16) . .
O46 Na1 O93 135.37(15) . .
O70 Na1 O93 76.2(2) . .
O43 Na1 O93 149.98(17) . .
O54 Na1 O93 96.2(2) 4_545 .
O57 Na1 Cl1 101.61(10) 4_545 .
O91 Na1 Cl1 23.74(12) . .
O46 Na1 Cl1 110.62(10) . .
O70 Na1 Cl1 81.74(11) . .
O43 Na1 Cl1 168.96(10) . .
O54 Na1 Cl1 92.87(9) 4_545 .
O93 Na1 Cl1 25.14(12) . .
O93 Cl1 O94 109.4(5) . .
O93 Cl1 O92 109.7(5) . .
O94 Cl1 O92 110.3(4) . .
O93 Cl1 O91 106.8(4) . .
O94 Cl1 O91 110.8(4) . .
O92 Cl1 O91 109.8(4) . .
O93 Cl1 Na1 63.3(3) . .
O94 Cl1 Na1 125.8(3) . .
O92 Cl1 Na1 122.8(3) . .
Cl1 O91 Na1 112.7(3) . .
Cl1 O93 Na1 91.5(4) . .
C70 O70 Na1 129.4(4) . .
O70 C70 C72 126.4(7) . .
O70 C70 C71 119.8(5) . .
C72 C70 C71 113.8(6) . .
O80B C80 O80A 51.6(7) . .
O80B C80 C81B 128.2(11) . .
O80A C80 C81B 76.8(10) . .
O80B C80 C82A 77.9(14) . .
O80A C80 C82A 124.7(15) . .
C81B C80 C82A 149.4(17) . .
O80B C80 C81A 153.3(10) . .
O80A C80 C81A 105.2(8) . .
C82A C80 C81A 128.3(15) . .
O80B C80 C82B 108.8(11) . .
O80A C80 C82B 158.8(11) . .
C81B C80 C82B 122.9(13) . .
C81A C80 C82B 95.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.387(6) .
C1 C2 1.387(6) .
C1 C28 1.522(6) .
C2 C3 1.393(6) .
C3 C4 1.396(6) .
C3 C7 1.524(5) .
C4 O4 1.381(5) .
C4 C5 1.392(6) .
C5 C6 1.383(6) .
C6 O6 1.384(5) .
C7 C8 1.516(5) .
C7 C29 1.532(5) .
C8 C9 1.393(5) .
C8 C13 1.404(5) .
C9 C10 1.397(5) .
C10 C11 1.399(5) .
C10 C14 1.530(5) .
C11 O11 1.381(5) .
C11 C12 1.387(6) .
C12 C13 1.395(6) .
C13 O13 1.381(5) .
C14 C15 1.514(5) .
C14 C31 1.548(5) .
C15 C20 1.395(6) .
C15 C16 1.403(5) .
C16 C17 1.380(5) .
C17 C18 1.402(5) .
C17 C21 1.528(5) .
C18 O18 1.376(5) .
C18 C19 1.388(6) .
C19 C20 1.394(6) .
C20 O20 1.375(5) .
C21 C22 1.515(5) .
C21 C33 1.533(5) .
C22 C23 1.387(5) .
C22 C27 1.396(5) .
C23 C24 1.402(6) .
C24 C25 1.397(6) .
C24 C28 1.514(5) .
C25 C26 1.381(6) .
C25 O25 1.387(5) .
C26 C27 1.390(6) .
C27 O27 1.381(5) .
C28 C35 1.537(6) .
C29 C30 1.520(6) .
C31 C32 1.526(6) .
C33 C34 1.521(6) .
C35 C36 1.517(7) .
C37A O6 1.49(3) .
C37B O6 1.31(4) .
C38 O13 1.424(5) .
C39 O20 1.407(5) .
C40 O27 1.422(5) .
C41 O4 1.435(5) .
C41 C42 1.505(6) .
C42 O43 1.429(5) .
C44 O43 1.435(5) .
C44 C45 1.490(7) .
C45 O46 1.434(5) .
C47 O46 1.417(6) .
C47 C48 1.489(7) .
C48 O49 1.425(5) .
C50 O49 1.408(6) .
C50 C51 1.509(7) .
C51 O11 1.435(5) .
C52 O18 1.422(5) .
C52 C53 1.502(6) .
C53 O54 1.423(6) .
C55 O54 1.433(5) .
C55 C56 1.497(7) .
C56 O57 1.432(5) .
C58 O57 1.425(6) .
C58 C59 1.497(7) .
C59 O60 1.421(5) .
C61 O60 1.410(6) .
C61 C62 1.494(7) .
C62 O25 1.435(5) .
O43 Na1 2.438(3) .
O46 Na1 2.428(4) .
O54 Na1 2.471(3) 4
O57 Na1 2.409(4) 4
Na1 O57 2.409(4) 4_545
Na1 O91 2.427(5) .
Na1 O70 2.437(4) .
Na1 O54 2.471(3) 4_545
Na1 O93 2.906(8) .
Na1 Cl1 3.250(2) .
Cl1 O93 1.381(6) .
Cl1 O94 1.385(8) .
Cl1 O92 1.406(7) .
Cl1 O91 1.419(5) .
O70 C70 1.170(6) .
C70 C72 1.439(9) .
C70 C71 1.538(10) .
O80A C80 1.325(11) .
C81A C80 1.516(11) .
C82A C80 1.407(15) .
O80B C80 1.229(11) .
C81B C80 1.348(12) .
C82B C80 1.533(8) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -2.9(6) . .
C28 C1 C2 C3 177.6(4) . .
C1 C2 C3 C4 0.9(6) . .
C1 C2 C3 C7 -177.9(4) . .
C2 C3 C4 O4 -178.0(3) . .
C7 C3 C4 O4 0.9(5) . .
C2 C3 C4 C5 1.4(6) . .
C7 C3 C4 C5 -179.7(4) . .
O4 C4 C5 C6 177.8(4) . .
C3 C4 C5 C6 -1.6(6) . .
C4 C5 C6 O6 179.7(4) . .
C4 C5 C6 C1 -0.5(6) . .
C2 C1 C6 C5 2.7(6) . .
C28 C1 C6 C5 -177.8(4) . .
C2 C1 C6 O6 -177.5(4) . .
C28 C1 C6 O6 2.0(5) . .
C2 C3 C7 C8 -107.8(4) . .
C4 C3 C7 C8 73.4(5) . .
C2 C3 C7 C29 20.3(5) . .
C4 C3 C7 C29 -158.5(4) . .
C3 C7 C8 C9 19.0(5) . .
C29 C7 C8 C9 -110.0(4) . .
C3 C7 C8 C13 -159.0(4) . .
C29 C7 C8 C13 72.0(4) . .
C13 C8 C9 C10 1.0(6) . .
C7 C8 C9 C10 -177.1(4) . .
C8 C9 C10 C11 0.0(6) . .
C8 C9 C10 C14 178.8(4) . .
C9 C10 C11 O11 175.3(3) . .
C14 C10 C11 O11 -3.4(5) . .
C9 C10 C11 C12 -1.4(6) . .
C14 C10 C11 C12 179.8(4) . .
O11 C11 C12 C13 -174.8(4) . .
C10 C11 C12 C13 1.7(6) . .
C11 C12 C13 O13 177.2(4) . .
C11 C12 C13 C8 -0.6(6) . .
C9 C8 C13 O13 -178.7(3) . .
C7 C8 C13 O13 -0.5(5) . .
C9 C8 C13 C12 -0.7(6) . .
C7 C8 C13 C12 177.5(4) . .
C9 C10 C14 C15 -14.3(5) . .
C11 C10 C14 C15 164.4(4) . .
C9 C10 C14 C31 114.1(4) . .
C11 C10 C14 C31 -67.2(5) . .
C10 C14 C15 C20 -81.6(4) . .
C31 C14 C15 C20 151.0(4) . .
C10 C14 C15 C16 98.6(4) . .
C31 C14 C15 C16 -28.8(5) . .
C20 C15 C16 C17 -2.0(6) . .
C14 C15 C16 C17 177.8(4) . .
C15 C16 C17 C18 0.4(6) . .
C15 C16 C17 C21 -179.0(4) . .
C16 C17 C18 O18 -178.7(3) . .
C21 C17 C18 O18 0.8(5) . .
C16 C17 C18 C19 1.8(6) . .
C21 C17 C18 C19 -178.8(4) . .
O18 C18 C19 C20 178.3(4) . .
C17 C18 C19 C20 -2.2(6) . .
C18 C19 C20 O20 180.0(4) . .
C18 C19 C20 C15 0.4(6) . .
C16 C15 C20 O20 -178.0(3) . .
C14 C15 C20 O20 2.2(5) . .
C16 C15 C20 C19 1.6(6) . .
C14 C15 C20 C19 -178.2(4) . .
C16 C17 C21 C22 -113.3(4) . .
C18 C17 C21 C22 67.3(4) . .
C16 C17 C21 C33 14.7(5) . .
C18 C17 C21 C33 -164.8(3) . .
C17 C21 C22 C23 29.9(5) . .
C33 C21 C22 C23 -99.7(4) . .
C17 C21 C22 C27 -148.9(4) . .
C33 C21 C22 C27 81.5(4) . .
C27 C22 C23 C24 0.3(6) . .
C21 C22 C23 C24 -178.5(4) . .
C22 C23 C24 C25 -0.6(6) . .
C22 C23 C24 C28 178.3(4) . .
C23 C24 C25 C26 0.2(6) . .
C28 C24 C25 C26 -178.7(4) . .
C23 C24 C25 O25 177.9(4) . .
C28 C24 C25 O25 -1.0(6) . .
O25 C25 C26 C27 -177.0(4) . .
C24 C25 C26 C27 0.5(6) . .
C25 C26 C27 O27 177.6(4) . .
C25 C26 C27 C22 -0.8(6) . .
C23 C22 C27 O27 -178.1(3) . .
C21 C22 C27 O27 0.7(5) . .
C23 C22 C27 C26 0.4(6) . .
C21 C22 C27 C26 179.3(4) . .
C25 C24 C28 C1 155.6(4) . .
C23 C24 C28 C1 -23.2(5) . .
C25 C24 C28 C35 -75.1(5) . .
C23 C24 C28 C35 106.1(5) . .
C6 C1 C28 C24 -76.7(5) . .
C2 C1 C28 C24 102.7(4) . .
C6 C1 C28 C35 155.5(4) . .
C2 C1 C28 C35 -25.0(6) . .
C8 C7 C29 C30 -163.3(3) . .
C3 C7 C29 C30 68.0(4) . .
C15 C14 C31 C32 -66.4(5) . .
C10 C14 C31 C32 165.5(4) . .
C22 C21 C33 C34 -161.5(3) . .
C17 C21 C33 C34 69.9(4) . .
C24 C28 C35 C36 163.9(4) . .
C1 C28 C35 C36 -67.6(5) . .
O4 C41 C42 O43 -80.3(4) . .
O43 C44 C45 O46 -67.0(5) . .
O46 C47 C48 O49 -62.0(6) . .
O49 C50 C51 O11 -72.3(5) . .
O18 C52 C53 O54 -88.1(5) . .
O54 C55 C56 O57 -65.2(5) . .
O57 C58 C59 O60 88.6(5) . .
O60 C61 C62 O25 -68.3(5) . .
C5 C4 O4 C41 -4.4(6) . .
C3 C4 O4 C41 175.1(4) . .
C42 C41 O4 C4 -177.1(3) . .
C5 C6 O6 C37B 17(2) . .
C1 C6 O6 C37B -163(2) . .
C5 C6 O6 C37A -5(3) . .
C1 C6 O6 C37A 175(3) . .
C12 C11 O11 C51 -17.0(6) . .
C10 C11 O11 C51 166.3(4) . .
C50 C51 O11 C11 98.6(5) . .
C12 C13 O13 C38 1.6(6) . .
C8 C13 O13 C38 179.5(4) . .
C19 C18 O18 C52 -9.6(6) . .
C17 C18 O18 C52 170.9(4) . .
C53 C52 O18 C18 -170.9(4) . .
C19 C20 O20 C39 -5.4(6) . .
C15 C20 O20 C39 174.2(4) . .
C26 C25 O25 C62 -26.3(6) . .
C24 C25 O25 C62 156.1(4) . .
C61 C62 O25 C25 105.8(5) . .
C26 C27 O27 C40 -1.5(6) . .
C22 C27 O27 C40 177.0(4) . .
C41 C42 O43 C44 66.9(5) . .
C41 C42 O43 Na1 -167.2(3) . .
C45 C44 O43 C42 170.0(4) . .
C45 C44 O43 Na1 43.3(4) . .
C48 C47 O46 C45 90.5(5) . .
C48 C47 O46 Na1 -133.7(4) . .
C44 C45 O46 C47 -163.1(4) . .
C44 C45 O46 Na1 53.1(4) . .
C51 C50 O49 C48 175.1(4) . .
C47 C48 O49 C50 -88.4(5) . .
C52 C53 O54 C55 72.2(5) . .
C52 C53 O54 Na1 -160.3(3) . 4
C56 C55 O54 C53 173.1(4) . .
C56 C55 O54 Na1 42.3(4) . 4
C59 C58 O57 C56 -64.4(5) . .
C59 C58 O57 Na1 162.3(3) . 4
C55 C56 O57 C58 -89.4(5) . .
C55 C56 O57 Na1 49.8(4) . 4
C62 C61 O60 C59 173.0(4) . .
C58 C59 O60 C61 -159.9(4) . .
C47 O46 Na1 O57 -118.8(4) . 4_545
C45 O46 Na1 O57 18.9(4) . 4_545
C47 O46 Na1 O91 27.9(4) . .
C45 O46 Na1 O91 165.6(3) . .
C47 O46 Na1 O70 116.5(4) . .
C45 O46 Na1 O70 -105.9(3) . .
C47 O46 Na1 O43 -159.4(4) . .
C45 O46 Na1 O43 -21.7(3) . .
C47 O46 Na1 O54 -60.6(4) . 4_545
C45 O46 Na1 O54 77.0(3) . 4_545
C47 O46 Na1 O93 37.5(5) . .
C45 O46 Na1 O93 175.2(4) . .
C47 O46 Na1 Cl1 32.2(4) . .
C45 O46 Na1 Cl1 169.8(3) . .
C42 O43 Na1 O57 63.0(3) . 4_545
C44 O43 Na1 O57 -168.9(3) . 4_545
C42 O43 Na1 O91 -120.8(4) . .
C44 O43 Na1 O91 7.3(5) . .
C42 O43 Na1 O46 -140.0(3) . .
C44 O43 Na1 O46 -11.9(3) . .
C42 O43 Na1 O70 -40.2(3) . .
C44 O43 Na1 O70 87.9(3) . .
C42 O43 Na1 O54 133.5(3) . 4_545
C44 O43 Na1 O54 -98.4(3) . 4_545
C42 O43 Na1 O93 15.8(5) . .
C44 O43 Na1 O93 143.9(4) . .
C42 O43 Na1 Cl1 -38.8(7) . .
C44 O43 Na1 Cl1 89.3(6) . .
O57 Na1 Cl1 O93 -26.0(4) 4_545 .
O91 Na1 Cl1 O93 -178.3(6) . .
O46 Na1 Cl1 O93 171.1(4) . .
O70 Na1 Cl1 O93 75.2(5) . .
O43 Na1 Cl1 O93 73.8(7) . .
O54 Na1 Cl1 O93 -98.6(4) 4_545 .
O57 Na1 Cl1 O94 69.5(5) 4_545 .
O91 Na1 Cl1 O94 -82.8(6) . .
O46 Na1 Cl1 O94 -93.4(5) . .
O70 Na1 Cl1 O94 170.6(5) . .
O43 Na1 Cl1 O94 169.3(7) . .
O54 Na1 Cl1 O94 -3.1(5) 4_545 .
O93 Na1 Cl1 O94 95.5(6) . .
O57 Na1 Cl1 O92 -123.2(4) 4_545 .
O91 Na1 Cl1 O92 84.5(5) . .
O46 Na1 Cl1 O92 73.9(4) . .
O70 Na1 Cl1 O92 -22.0(4) . .
O43 Na1 Cl1 O92 -23.4(7) . .
O54 Na1 Cl1 O92 164.2(4) 4_545 .
O93 Na1 Cl1 O92 -97.2(6) . .
O57 Na1 Cl1 O91 152.3(3) 4_545 .
O46 Na1 Cl1 O91 -10.6(3) . .
O70 Na1 Cl1 O91 -106.5(3) . .
O43 Na1 Cl1 O91 -107.9(6) . .
O54 Na1 Cl1 O91 79.7(3) 4_545 .
O93 Na1 Cl1 O91 178.3(6) . .
O93 Cl1 O91 Na1 1.6(5) . .
O94 Cl1 O91 Na1 120.7(4) . .
O92 Cl1 O91 Na1 -117.3(4) . .
O57 Na1 O91 Cl1 -32.6(4) 4_545 .
O46 Na1 O91 Cl1 170.1(3) . .
O70 Na1 O91 Cl1 71.6(3) . .
O43 Na1 O91 Cl1 151.9(3) . .
O54 Na1 O91 Cl1 -100.6(3) 4_545 .
O93 Na1 O91 Cl1 -1.0(3) . .
O94 Cl1 O93 Na1 -121.2(3) . .
O92 Cl1 O93 Na1 117.7(4) . .
O91 Cl1 O93 Na1 -1.2(4) . .
O57 Na1 O93 Cl1 154.1(4) 4_545 .
O91 Na1 O93 Cl1 0.9(3) . .
O46 Na1 O93 Cl1 -11.9(6) . .
O70 Na1 O93 Cl1 -100.0(4) . .
O43 Na1 O93 Cl1 -158.4(2) . .
O54 Na1 O93 Cl1 83.4(4) 4_545 .
O57 Na1 O70 C70 157.8(5) 4_545 .
O91 Na1 O70 C70 34.9(6) . .
O46 Na1 O70 C70 -52.2(6) . .
O43 Na1 O70 C70 -122.7(6) . .
O93 Na1 O70 C70 82.6(6) . .
Cl1 Na1 O70 C70 57.6(5) . .
Na1 O70 C70 C72 -132.1(7) . .
Na1 O70 C70 C71 47.1(8) . .
