#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:48:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178445 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/66/4026663.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_4026663
loop_
_publ_author_name
'Bret R. Van Ausdall'
'Nils F. Poth'
'Virginia A. Kincaid'
'Atta M. Arif'
'Janis Louie'
_publ_section_title
;
 Imidazolidene Carboxylate Bound MBPh4 Complexes (M = Li, Na) and Their
 Relevance in Transcarboxylation Reactions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8413
_journal_page_last               8420
_journal_paper_doi               10.1021/jo201647b
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C72 H108 N4 O8 Na2,C48 H40 B2,C4 H10 O1'
_chemical_formula_sum            'C124 H158 B2 N4 Na2 O9'
_chemical_formula_weight         1916.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.5110(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.5229(3)
_cell_length_b                   15.4122(3)
_cell_length_c                   21.8343(4)
_cell_measurement_reflns_used    14047
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      1.018
_cell_volume                     5756.69(18)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'Phi and Omega scan'
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20130
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.9723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_description       prism
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         11530
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1052P)²+2.2022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1967
_reflns_number_gt                7962
_reflns_number_total             11530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo201647b_si_002.cif
_cod_data_source_block           jl015
_cod_database_code               4026663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Na1 Na 0.59210(5) 0.56868(6) -0.04637(4) 0.0322(2) Uani 1 1 d . . .
O1 O 0.53513(10) 0.64135(11) 0.02297(8) 0.0391(4) Uani 1 1 d . A .
O2 O 0.44411(10) 0.56973(11) 0.06128(9) 0.0421(4) Uani 1 1 d . . .
O3 O 0.52502(11) 0.63725(12) -0.13739(9) 0.0482(5) Uani 1 1 d . A .
N1 N 0.40344(9) 0.73779(12) 0.10573(8) 0.0257(4) Uani 1 1 d . . .
N3 N 0.52341(9) 0.77667(11) 0.11233(8) 0.0243(4) Uani 1 1 d . . .
B1 B 0.01982(14) 0.50755(16) 0.20798(12) 0.0269(5) Uani 1 1 d . . .
C2 C 0.47087(11) 0.71423(13) 0.09065(9) 0.0235(4) Uani 1 1 d . A .
C4 C 0.48818(13) 0.84060(14) 0.14112(10) 0.0289(5) Uani 1 1 d . . .
H4 H 0.5122 0.8919 0.1605 0.035 Uiso 1 1 calc R . .
C5 C 0.41326(12) 0.81630(14) 0.13651(10) 0.0296(5) Uani 1 1 d . . .
H5 H 0.3744 0.8475 0.1517 0.035 Uiso 1 1 calc R . .
C6 C 0.48478(12) 0.63296(14) 0.05453(10) 0.0267(5) Uani 1 1 d . . .
C7 C 0.33050(12) 0.68901(15) 0.09443(10) 0.0290(5) Uani 1 1 d . . .
C8 C 0.31636(12) 0.63754(16) 0.14330(11) 0.0323(5) Uani 1 1 d . . .
C9 C 0.24616(14) 0.59202(18) 0.13209(12) 0.0412(6) Uani 1 1 d . . .
H9 H 0.2343 0.5555 0.1638 0.049 Uiso 1 1 calc R . .
C10 C 0.19329(14) 0.5994(2) 0.07512(13) 0.0482(7) Uani 1 1 d . . .
H10 H 0.1456 0.5678 0.0683 0.058 Uiso 1 1 calc R . .
C11 C 0.20875(14) 0.6517(2) 0.02842(12) 0.0475(7) Uani 1 1 d . . .
H11 H 0.1714 0.6565 -0.0101 0.057 Uiso 1 1 calc R . .
C12 C 0.27859(13) 0.69795(18) 0.03672(11) 0.0393(6) Uani 1 1 d . . .
C13 C 0.37256(14) 0.63121(17) 0.20688(11) 0.0380(6) Uani 1 1 d . . .
H13 H 0.4186 0.6691 0.2059 0.046 Uiso 1 1 calc R . .
C14 C 0.40211(18) 0.5379(2) 0.21986(15) 0.0576(8) Uani 1 1 d . . .
H14A H 0.4384 0.5353 0.2608 0.086 Uiso 1 1 calc R . .
H14B H 0.4291 0.5195 0.1872 0.086 Uiso 1 1 calc R . .
H14C H 0.3577 0.4993 0.2199 0.086 Uiso 1 1 calc R . .
C15 C 0.33418(17) 0.6641(2) 0.25916(12) 0.0494(7) Uani 1 1 d . . .
H15A H 0.3715 0.6599 0.2995 0.074 Uiso 1 1 calc R . .
H15B H 0.2881 0.6287 0.2604 0.074 Uiso 1 1 calc R . .
H15C H 0.3184 0.7247 0.2510 0.074 Uiso 1 1 calc R . .
C16 C 0.29430(16) 0.7567(2) -0.01472(14) 0.0592(9) Uani 1 1 d . . .
H16 H 0.3512 0.7717 -0.0052 0.071 Uiso 1 1 calc R . .
C17 C 0.2738(2) 0.7142(3) -0.07939(15) 0.0821(11) Uani 1 1 d . . .
H17A H 0.2849 0.7547 -0.1109 0.123 Uiso 1 1 calc R . .
H17B H 0.2181 0.6991 -0.0895 0.123 Uiso 1 1 calc R . .
H17C H 0.3051 0.6615 -0.0793 0.123 Uiso 1 1 calc R . .
C18 C 0.2474(4) 0.8402(3) -0.0165(2) 0.1205(19) Uani 1 1 d . . .
H18A H 0.2580 0.8780 -0.0497 0.181 Uiso 1 1 calc R . .
H18B H 0.2625 0.8699 0.0240 0.181 Uiso 1 1 calc R . .
H18C H 0.1915 0.8264 -0.0249 0.181 Uiso 1 1 calc R . .
C19 C 0.60690(12) 0.77390(15) 0.11525(10) 0.0289(5) Uani 1 1 d . . .
C20 C 0.63621(14) 0.82189(18) 0.07137(12) 0.0415(6) Uani 1 1 d . . .
C21 C 0.71741(16) 0.8200(2) 0.07841(15) 0.0563(8) Uani 1 1 d . . .
H21 H 0.7406 0.8516 0.0497 0.068 Uiso 1 1 calc R . .
C22 C 0.76465(15) 0.7738(2) 0.12576(15) 0.0598(9) Uani 1 1 d . . .
H22 H 0.8197 0.7741 0.1294 0.072 Uiso 1 1 calc R . .
C23 C 0.73338(14) 0.7275(2) 0.16763(14) 0.0495(7) Uani 1 1 d . . .
H23 H 0.7669 0.6952 0.1996 0.059 Uiso 1 1 calc R . .
C24 C 0.65278(13) 0.72671(16) 0.16414(11) 0.0363(6) Uani 1 1 d . . .
C25 C 0.58433(16) 0.8713(2) 0.01836(13) 0.0501(7) Uani 1 1 d . . .
H25 H 0.5295 0.8681 0.0245 0.060 Uiso 1 1 calc R . .
C26 C 0.6072(2) 0.9671(2) 0.01782(17) 0.0698(9) Uani 1 1 d . . .
H26A H 0.5720 0.9966 -0.0169 0.105 Uiso 1 1 calc R . .
H26B H 0.6611 0.9718 0.0125 0.105 Uiso 1 1 calc R . .
H26C H 0.6030 0.9941 0.0576 0.105 Uiso 1 1 calc R . .
C27 C 0.5861(3) 0.8300(2) -0.04520(15) 0.0796(12) Uani 1 1 d . . .
H27A H 0.5521 0.8631 -0.0787 0.119 Uiso 1 1 calc R . .
H27B H 0.5674 0.7700 -0.0459 0.119 Uiso 1 1 calc R . .
H27C H 0.6397 0.8306 -0.0516 0.119 Uiso 1 1 calc R . .
C28 C 0.61883(15) 0.67624(18) 0.21175(12) 0.0445(6) Uani 1 1 d . . .
H28 H 0.5631 0.6944 0.2070 0.053 Uiso 1 1 calc R . .
C29 C 0.6198(2) 0.5783(2) 0.19982(15) 0.0630(8) Uani 1 1 d . . .
H29A H 0.5971 0.5477 0.2310 0.094 Uiso 1 1 calc R . .
H29B H 0.6739 0.5589 0.2032 0.094 Uiso 1 1 calc R . .
H29C H 0.5892 0.5655 0.1577 0.094 Uiso 1 1 calc R . .
C30 C 0.66149(19) 0.6968(2) 0.27912(13) 0.0583(8) Uani 1 1 d . . .
H30A H 0.6378 0.6637 0.3085 0.087 Uiso 1 1 calc R . .
H30B H 0.6573 0.7590 0.2871 0.087 Uiso 1 1 calc R . .
H30C H 0.7167 0.6808 0.2848 0.087 Uiso 1 1 calc R . .
C31 C 0.53862(19) 0.68271(19) -0.19131(13) 0.0534(7) Uani 1 1 d . . .
H31A H 0.5830 0.6566 -0.2061 0.064 Uiso 1 1 calc R A .
H31B H 0.5505 0.7446 -0.1812 0.064 Uiso 1 1 calc R . .
C32 C 0.4649(2) 0.6740(2) -0.23988(14) 0.0660(9) Uani 1 1 d . A .
H32A H 0.4653 0.6206 -0.2649 0.079 Uiso 1 1 calc R . .
H32B H 0.4569 0.7247 -0.2684 0.079 Uiso 1 1 calc R . .
C33 C 0.40209(19) 0.6698(2) -0.20175(15) 0.0635(9) Uani 1 1 d . . .
H33A H 0.3727 0.7250 -0.2048 0.076 Uiso 1 1 calc R A .
H33B H 0.3650 0.6219 -0.2167 0.076 Uiso 1 1 calc R . .
C34 C 0.44544(17) 0.6537(2) -0.13535(14) 0.0584(8) Uani 1 1 d . A .
H34A H 0.4418 0.7051 -0.1089 0.070 Uiso 1 1 calc R . .
H34B H 0.4229 0.6032 -0.1175 0.070 Uiso 1 1 calc R . .
O4 O 0.7222(6) 0.6061(9) -0.0428(4) 0.051(2) Uani 0.50 1 d PDU A 1
C35 C 0.7370(6) 0.5476(6) 0.0610(4) 0.053(2) Uani 0.50 1 d PDU A 1
H35A H 0.7744 0.5357 0.1005 0.079 Uiso 0.50 1 calc PR A 1
H35B H 0.7140 0.4929 0.0428 0.079 Uiso 0.50 1 calc PR A 1
H35C H 0.6956 0.5857 0.0691 0.079 Uiso 0.50 1 calc PR A 1
C36 C 0.7786(5) 0.5912(7) 0.0160(4) 0.0475(17) Uani 0.50 1 d PDU A 1
H36A H 0.8012 0.6470 0.0336 0.057 Uiso 0.50 1 calc PR A 1
H36B H 0.8217 0.5539 0.0085 0.057 Uiso 0.50 1 calc PR A 1
C37 C 0.7572(5) 0.6354(5) -0.0933(4) 0.0522(19) Uani 0.50 1 d PDU A 1
H37A H 0.7210 0.6236 -0.1339 0.063 Uiso 0.50 1 calc PR A 1
H37B H 0.8059 0.6024 -0.0923 0.063 Uiso 0.50 1 calc PR A 1
C38 C 0.7758(5) 0.7306(5) -0.0887(5) 0.091(3) Uani 0.50 1 d PDU A 1
H38A H 0.7949 0.7489 -0.1257 0.136 Uiso 0.50 1 calc PR A 1
H38B H 0.8162 0.7417 -0.0508 0.136 Uiso 0.50 1 calc PR A 1
H38C H 0.7285 0.7633 -0.0865 0.136 Uiso 0.50 1 calc PR A 1
O4' O 0.7279(6) 0.5955(9) -0.0209(5) 0.068(2) Uani 0.50 1 d PDU A 2
C35' C 0.7071(7) 0.5184(10) 0.0697(6) 0.104(4) Uani 0.50 1 d PDU A 2
H35D H 0.7323 0.4975 0.1116 0.156 Uiso 0.50 1 calc PR A 2
H35E H 0.6846 0.4691 0.0435 0.156 Uiso 0.50 1 calc PR A 2
H35F H 0.6655 0.5594 0.0731 0.156 Uiso 0.50 1 calc PR A 2
C36' C 0.7661(6) 0.5626(10) 0.0406(5) 0.097(4) Uani 0.50 1 d PDU A 2
H36C H 0.7903 0.6111 0.0677 0.116 Uiso 0.50 1 calc PR A 2
H36D H 0.8077 0.5211 0.0363 0.116 Uiso 0.50 1 calc PR A 2
C37' C 0.7811(5) 0.6424(7) -0.0506(6) 0.107(3) Uani 0.50 1 d PDU A 2
H37C H 0.8251 0.6042 -0.0549 0.128 Uiso 0.50 1 calc PR A 2
H37D H 0.8028 0.6927 -0.0244 0.128 Uiso 0.50 1 calc PR A 2
C38' C 0.7383(8) 0.6740(8) -0.1155(6) 0.107(4) Uani 0.50 1 d PDU A 2
H38D H 0.7744 0.7073 -0.1350 0.160 Uiso 0.50 1 calc PR A 2
H38E H 0.6942 0.7109 -0.1112 0.160 Uiso 0.50 1 calc PR A 2
H38F H 0.7188 0.6239 -0.1420 0.160 Uiso 0.50 1 calc PR A 2
C39 C -0.05560(12) 0.51090(14) 0.24291(10) 0.0284(5) Uani 1 1 d . . .
C40 C -0.11713(13) 0.45130(16) 0.23195(12) 0.0367(6) Uani 1 1 d . . .
H40 H -0.1180 0.4076 0.2011 0.044 Uiso 1 1 calc R . .
C41 C -0.17737(14) 0.45341(18) 0.26448(14) 0.0477(7) Uani 1 1 d . . .
H41 H -0.2176 0.4110 0.2560 0.057 Uiso 1 1 calc R . .
C42 C -0.17904(15) 0.51639(19) 0.30871(14) 0.0490(7) Uani 1 1 d . . .
H42 H -0.2193 0.5170 0.3317 0.059 Uiso 1 1 calc R . .
C43 C -0.12128(15) 0.57867(18) 0.31907(13) 0.0459(7) Uani 1 1 d . . .
H43 H -0.1223 0.6236 0.3486 0.055 Uiso 1 1 calc R . .
C44 C -0.06159(14) 0.57590(16) 0.28636(12) 0.0365(5) Uani 1 1 d . . .
H44 H -0.0230 0.6202 0.2939 0.044 Uiso 1 1 calc R . .
C45 C 0.10260(12) 0.48535(14) 0.25875(10) 0.0270(5) Uani 1 1 d . . .
C46 C 0.12367(14) 0.51879(16) 0.31949(11) 0.0367(5) Uani 1 1 d . . .
H46 H 0.0868 0.5536 0.3344 0.044 Uiso 1 1 calc R . .
C47 C 0.19604(15) 0.50370(18) 0.35929(12) 0.0427(6) Uani 1 1 d . . .
H47 H 0.2076 0.5285 0.4001 0.051 Uiso 1 1 calc R . .
C48 C 0.25091(14) 0.45301(18) 0.33981(13) 0.0424(6) Uani 1 1 d . . .
H48 H 0.3002 0.4421 0.3669 0.051 Uiso 1 1 calc R . .
C49 C 0.23292(13) 0.41844(16) 0.28039(12) 0.0371(6) Uani 1 1 d . . .
H49 H 0.2701 0.3831 0.2663 0.045 Uiso 1 1 calc R . .
C50 C 0.16087(12) 0.43473(15) 0.24078(11) 0.0310(5) Uani 1 1 d . . .
H50 H 0.1505 0.4106 0.1998 0.037 Uiso 1 1 calc R . .
C51 C 0.02740(12) 0.60459(14) 0.17807(10) 0.0268(5) Uani 1 1 d . . .
C52 C 0.09359(13) 0.65722(15) 0.19325(12) 0.0349(5) Uani 1 1 d . . .
H52 H 0.1367 0.6380 0.2246 0.042 Uiso 1 1 calc R . .
C53 C 0.09915(15) 0.73672(16) 0.16438(14) 0.0454(6) Uani 1 1 d . . .
H53 H 0.1456 0.7702 0.1759 0.054 Uiso 1 1 calc R . .
C54 C 0.03713(16) 0.76720(16) 0.11887(12) 0.0422(6) Uani 1 1 d . . .
H54 H 0.0409 0.8211 0.0986 0.051 Uiso 1 1 calc R . .
C55 C -0.03010(14) 0.71816(15) 0.10350(11) 0.0363(5) Uani 1 1 d . . .
H55 H -0.0732 0.7384 0.0726 0.044 Uiso 1 1 calc R . .
C56 C -0.03482(13) 0.63937(15) 0.13305(10) 0.0315(5) Uani 1 1 d . . .
H56 H -0.0822 0.6074 0.1224 0.038 Uiso 1 1 calc R . .
C57 C 0.00694(12) 0.43177(14) 0.15399(10) 0.0289(5) Uani 1 1 d . . .
C58 C 0.00462(13) 0.44541(15) 0.09016(11) 0.0332(5) Uani 1 1 d . . .
H58 H 0.0078 0.5032 0.0758 0.040 Uiso 1 1 calc R . .
C59 C -0.00216(14) 0.37806(17) 0.04691(12) 0.0413(6) Uani 1 1 d . . .
H59 H -0.0025 0.3906 0.0043 0.050 Uiso 1 1 calc R . .
C60 C -0.00834(15) 0.29330(17) 0.06530(12) 0.0426(6) Uani 1 1 d . . .
H60 H -0.0140 0.2474 0.0356 0.051 Uiso 1 1 calc R . .
C61 C -0.00607(15) 0.27648(16) 0.12786(12) 0.0414(6) Uani 1 1 d . . .
H61 H -0.0099 0.2184 0.1415 0.050 Uiso 1 1 calc R . .
C62 C 0.00173(14) 0.34399(15) 0.17076(11) 0.0358(5) Uani 1 1 d . . .
H62 H 0.0036 0.3304 0.2135 0.043 Uiso 1 1 calc R . .
O5 O 0.8769(4) 0.9160(4) 0.0396(3) 0.0915(17) Uani 0.50 1 d P B 1
C63 C 0.9404(7) 1.0179(7) 0.0875(9) 0.182(8) Uani 0.50 1 d P B 1
H63A H 0.9527 1.0561 0.1242 0.273 Uiso 0.50 1 calc PR B 1
H63B H 0.9223 1.0528 0.0496 0.273 Uiso 0.50 1 calc PR B 1
H63C H 0.9874 0.9857 0.0838 0.273 Uiso 0.50 1 calc PR B 1
C64 C 0.8871(5) 0.9648(5) 0.0939(4) 0.087(2) Uani 0.50 1 d P B 1
H64A H 0.8384 0.9956 0.0968 0.104 Uiso 0.50 1 calc PR B 1
H64B H 0.9041 0.9281 0.1316 0.104 Uiso 0.50 1 calc PR B 1
C65 C 0.8835(7) 0.9443(6) -0.0100(4) 0.115(4) Uani 0.50 1 d P B 1
H65A H 0.9378 0.9649 -0.0066 0.138 Uiso 0.50 1 calc PR B 1
H65B H 0.8481 0.9947 -0.0211 0.138 Uiso 0.50 1 calc PR B 1
C66 C 0.8663(7) 0.8838(8) -0.0565(5) 0.128(4) Uani 0.50 1 d P B 1
H66A H 0.8737 0.9090 -0.0960 0.192 Uiso 0.50 1 calc PR B 1
H66B H 0.8119 0.8652 -0.0613 0.192 Uiso 0.50 1 calc PR B 1
H66C H 0.9010 0.8336 -0.0456 0.192 Uiso 0.50 1 calc PR B 1
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Na1 O1 114.53(7) 3_665 .
O2 Na1 O3 103.55(8) 3_665 .
O1 Na1 O3 97.52(7) . .
O2 Na1 O4 119.1(4) 3_665 .
O1 Na1 O4 114.9(3) . .
O3 Na1 O4 102.97(19) . .
O2 Na1 O4' 116.3(3) 3_665 .
O1 Na1 O4' 108.8(3) . .
O3 Na1 O4' 114.7(2) . .
O4 Na1 O4' 12.1(3) . .
C6 O1 Na1 141.76(15) . .
C6 O2 Na1 153.02(15) . 3_665
C34 O3 C31 106.0(2) . .
C34 O3 Na1 111.69(16) . .
C31 O3 Na1 141.14(17) . .
C2 N1 C5 109.48(17) . .
C2 N1 C7 127.22(18) . .
C5 N1 C7 123.27(17) . .
C2 N3 C4 109.30(17) . .
C2 N3 C19 126.95(17) . .
C4 N3 C19 123.08(17) . .
C57 B1 C51 111.82(18) . .
C57 B1 C45 107.33(17) . .
C51 B1 C45 108.54(17) . .
C57 B1 C39 110.63(18) . .
C51 B1 C39 107.07(17) . .
C45 B1 C39 111.49(18) . .
N1 C2 N3 106.96(17) . .
N1 C2 C6 126.53(18) . .
N3 C2 C6 126.50(17) . .
C5 C4 N3 106.94(19) . .
C5 C4 H4 126.5 . .
N3 C4 H4 126.5 . .
C4 C5 N1 107.31(18) . .
C4 C5 H5 126.3 . .
N1 C5 H5 126.3 . .
O2 C6 O1 130.4(2) . .
O2 C6 C2 115.14(18) . .
O1 C6 C2 114.47(18) . .
C12 C7 C8 124.0(2) . .
C12 C7 N1 118.7(2) . .
C8 C7 N1 117.31(19) . .
C9 C8 C7 116.7(2) . .
C9 C8 C13 120.1(2) . .
C7 C8 C13 123.2(2) . .
C10 C9 C8 120.7(2) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C11 C10 C9 120.9(2) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C12 120.9(2) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C7 C12 C11 116.8(2) . .
C7 C12 C16 122.9(2) . .
C11 C12 C16 120.3(2) . .
C8 C13 C15 110.9(2) . .
C8 C13 C14 110.8(2) . .
C15 C13 C14 111.0(2) . .
C8 C13 H13 108.0 . .
C15 C13 H13 108.0 . .
C14 C13 H13 108.0 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C16 C18 109.9(3) . .
C12 C16 C17 112.7(3) . .
C18 C16 C17 108.7(3) . .
C12 C16 H16 108.5 . .
C18 C16 H16 108.5 . .
C17 C16 H16 108.5 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C24 124.5(2) . .
C20 C19 N3 118.2(2) . .
C24 C19 N3 117.2(2) . .
C19 C20 C21 115.6(3) . .
C19 C20 C25 122.9(2) . .
C21 C20 C25 121.5(2) . .
C22 C21 C20 121.7(3) . .
C22 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
C23 C22 C21 120.7(2) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C22 C23 C24 121.0(3) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C19 C24 C23 116.5(2) . .
C19 C24 C28 123.0(2) . .
C23 C24 C28 120.5(2) . .
C20 C25 C26 112.1(3) . .
C20 C25 C27 110.9(3) . .
C26 C25 C27 109.7(2) . .
C20 C25 H25 108.0 . .
C26 C25 H25 108.0 . .
C27 C25 H25 108.0 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C28 C30 111.7(2) . .
C24 C28 C29 111.6(2) . .
C30 C28 C29 110.2(2) . .
C24 C28 H28 107.7 . .
C30 C28 H28 107.7 . .
C29 C28 H28 107.7 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O3 C31 C32 105.5(2) . .
O3 C31 H31A 110.6 . .
C32 C31 H31A 110.6 . .
O3 C31 H31B 110.6 . .
C32 C31 H31B 110.6 . .
H31A C31 H31B 108.8 . .
C31 C32 C33 103.5(2) . .
C31 C32 H32A 111.1 . .
C33 C32 H32A 111.1 . .
C31 C32 H32B 111.1 . .
C33 C32 H32B 111.1 . .
H32A C32 H32B 109.0 . .
C34 C33 C32 105.1(3) . .
C34 C33 H33A 110.7 . .
C32 C33 H33A 110.7 . .
C34 C33 H33B 110.7 . .
C32 C33 H33B 110.7 . .
H33A C33 H33B 108.8 . .
O3 C34 C33 107.0(3) . .
O3 C34 H34A 110.3 . .
C33 C34 H34A 110.3 . .
O3 C34 H34B 110.3 . .
C33 C34 H34B 110.3 . .
H34A C34 H34B 108.6 . .
C37 O4 C36 113.6(8) . .
C37 O4 Na1 128.7(7) . .
C36 O4 Na1 117.4(4) . .
C36 C35 H35A 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C36 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O4 C36 C35 108.3(7) . .
O4 C36 H36A 110.0 . .
C35 C36 H36A 110.0 . .
O4 C36 H36B 110.0 . .
C35 C36 H36B 110.0 . .
H36A C36 H36B 108.4 . .
O4 C37 C38 112.1(9) . .
O4 C37 H37A 109.2 . .
C38 C37 H37A 109.2 . .
O4 C37 H37B 109.2 . .
C38 C37 H37B 109.2 . .
H37A C37 H37B 107.9 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37' O4' C36' 112.2(10) . .
C37' O4' Na1 134.4(7) . .
C36' O4' Na1 113.2(7) . .
C36' C35' H35D 109.5 . .
C36' C35' H35E 109.5 . .
H35D C35' H35E 109.5 . .
C36' C35' H35F 109.5 . .
H35D C35' H35F 109.5 . .
H35E C35' H35F 109.5 . .
O4' C36' C35' 109.3(9) . .
O4' C36' H36C 109.8 . .
C35' C36' H36C 109.8 . .
O4' C36' H36D 109.8 . .
C35' C36' H36D 109.8 . .
H36C C36' H36D 108.3 . .
O4' C37' C38' 109.9(8) . .
O4' C37' H37C 109.7 . .
C38' C37' H37C 109.7 . .
O4' C37' H37D 109.7 . .
C38' C37' H37D 109.7 . .
H37C C37' H37D 108.2 . .
C37' C38' H38D 109.5 . .
C37' C38' H38E 109.5 . .
H38D C38' H38E 109.5 . .
C37' C38' H38F 109.5 . .
H38D C38' H38F 109.5 . .
H38E C38' H38F 109.5 . .
C40 C39 C44 114.7(2) . .
C40 C39 B1 124.2(2) . .
C44 C39 B1 121.12(19) . .
C41 C40 C39 122.6(3) . .
C41 C40 H40 118.7 . .
C39 C40 H40 118.7 . .
C42 C41 C40 120.5(3) . .
C42 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C41 C42 C43 118.8(2) . .
C41 C42 H42 120.6 . .
C43 C42 H42 120.6 . .
C42 C43 C44 120.2(3) . .
C42 C43 H43 119.9 . .
C44 C43 H43 119.9 . .
C43 C44 C39 123.1(2) . .
C43 C44 H44 118.5 . .
C39 C44 H44 118.5 . .
C46 C45 C50 114.3(2) . .
C46 C45 B1 124.86(19) . .
C50 C45 B1 120.7(2) . .
C47 C46 C45 123.3(2) . .
C47 C46 H46 118.4 . .
C45 C46 H46 118.4 . .
C48 C47 C46 120.3(2) . .
C48 C47 H47 119.8 . .
C46 C47 H47 119.8 . .
C49 C48 C47 118.6(2) . .
C49 C48 H48 120.7 . .
C47 C48 H48 120.7 . .
C48 C49 C50 120.6(2) . .
C48 C49 H49 119.7 . .
C50 C49 H49 119.7 . .
C49 C50 C45 122.9(2) . .
C49 C50 H50 118.6 . .
C45 C50 H50 118.6 . .
C52 C51 C56 115.0(2) . .
C52 C51 B1 124.57(19) . .
C56 C51 B1 120.38(19) . .
C53 C52 C51 122.7(2) . .
C53 C52 H52 118.6 . .
C51 C52 H52 118.6 . .
C54 C53 C52 120.2(2) . .
C54 C53 H53 119.9 . .
C52 C53 H53 119.9 . .
C55 C54 C53 119.0(2) . .
C55 C54 H54 120.5 . .
C53 C54 H54 120.5 . .
C54 C55 C56 120.1(2) . .
C54 C55 H55 120.0 . .
C56 C55 H55 120.0 . .
C55 C56 C51 122.9(2) . .
C55 C56 H56 118.5 . .
C51 C56 H56 118.5 . .
C58 C57 C62 114.4(2) . .
C58 C57 B1 125.3(2) . .
C62 C57 B1 120.2(2) . .
C59 C58 C57 122.9(2) . .
C59 C58 H58 118.6 . .
C57 C58 H58 118.6 . .
C60 C59 C58 120.7(2) . .
C60 C59 H59 119.7 . .
C58 C59 H59 119.7 . .
C59 C60 C61 118.6(2) . .
C59 C60 H60 120.7 . .
C61 C60 H60 120.7 . .
C60 C61 C62 120.3(2) . .
C60 C61 H61 119.9 . .
C62 C61 H61 119.9 . .
C61 C62 C57 123.2(2) . .
C61 C62 H62 118.4 . .
C57 C62 H62 118.4 . .
C65 O5 C64 124.0(8) . .
C64 C63 H63A 109.5 . .
C64 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C64 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C63 C64 O5 102.6(11) . .
C63 C64 H64A 111.3 . .
O5 C64 H64A 111.3 . .
C63 C64 H64B 111.3 . .
O5 C64 H64B 111.3 . .
H64A C64 H64B 109.2 . .
O5 C65 C66 112.1(8) . .
O5 C65 H65A 109.2 . .
C66 C65 H65A 109.2 . .
O5 C65 H65B 109.2 . .
C66 C65 H65B 109.2 . .
H65A C65 H65B 107.9 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O2 2.2291(18) 3_665
Na1 O1 2.2800(17) .
Na1 O3 2.331(2) .
Na1 O4 2.336(10) .
Na1 O4' 2.360(10) .
O1 C6 1.238(3) .
O2 C6 1.235(3) .
O2 Na1 2.2292(18) 3_665
O3 C34 1.428(3) .
O3 C31 1.434(3) .
N1 C2 1.344(3) .
N1 C5 1.377(3) .
N1 C7 1.457(3) .
N3 C2 1.345(3) .
N3 C4 1.384(3) .
N3 C19 1.451(3) .
B1 C57 1.640(3) .
B1 C51 1.649(3) .
B1 C45 1.659(3) .
B1 C39 1.664(3) .
C2 C6 1.528(3) .
C4 C5 1.348(3) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C7 C12 1.392(3) .
C7 C8 1.394(3) .
C8 C9 1.391(3) .
C8 C13 1.521(3) .
C9 C10 1.385(4) .
C9 H9 0.9500 .
C10 C11 1.372(4) .
C10 H10 0.9500 .
C11 C12 1.394(3) .
C11 H11 0.9500 .
C12 C16 1.514(4) .
C13 C15 1.531(4) .
C13 C14 1.534(4) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C18 1.523(6) .
C16 C17 1.527(5) .
C16 H16 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.393(3) .
C19 C24 1.394(3) .
C20 C21 1.398(4) .
C20 C25 1.513(4) .
C21 C22 1.375(5) .
C21 H21 0.9500 .
C22 C23 1.365(5) .
C22 H22 0.9500 .
C23 C24 1.398(3) .
C23 H23 0.9500 .
C24 C28 1.519(4) .
C25 C26 1.530(4) .
C25 C27 1.533(4) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C30 1.532(4) .
C28 C29 1.533(4) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.489(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.518(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.504(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
O4 C37 1.445(9) .
O4 C36 1.459(10) .
C35 C36 1.504(10) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.501(10) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
O4' C37' 1.441(11) .
O4' C36' 1.456(12) .
C35' C36' 1.490(13) .
C35' H35D 0.9800 .
C35' H35E 0.9800 .
C35' H35F 0.9800 .
C36' H36C 0.9900 .
C36' H36D 0.9900 .
C37' C38' 1.532(12) .
C37' H37C 0.9900 .
C37' H37D 0.9900 .
C38' H38D 0.9800 .
C38' H38E 0.9800 .
C38' H38F 0.9800 .
C39 C40 1.397(3) .
C39 C44 1.399(3) .
C40 C41 1.394(4) .
C40 H40 0.9500 .
C41 C42 1.374(4) .
C41 H41 0.9500 .
C42 C43 1.378(4) .
C42 H42 0.9500 .
C43 C44 1.389(3) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.396(3) .
C45 C50 1.407(3) .
C46 C47 1.393(3) .
C46 H46 0.9500 .
C47 C48 1.376(4) .
C47 H47 0.9500 .
C48 C49 1.374(4) .
C48 H48 0.9500 .
C49 C50 1.390(3) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 C52 1.395(3) .
C51 C56 1.406(3) .
C52 C53 1.391(3) .
C52 H52 0.9500 .
C53 C54 1.386(4) .
C53 H53 0.9500 .
C54 C55 1.379(4) .
C54 H54 0.9500 .
C55 C56 1.386(3) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C58 1.401(3) .
C57 C62 1.410(3) .
C58 C59 1.391(3) .
C58 H58 0.9500 .
C59 C60 1.378(4) .
C59 H59 0.9500 .
C60 C61 1.382(4) .
C60 H60 0.9500 .
C61 C62 1.387(3) .
C61 H61 0.9500 .
C62 H62 0.9500 .
O5 C65 1.196(10) .
O5 C64 1.382(10) .
C63 C64 1.273(13) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.363(14) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
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
O2 Na1 O1 C6 -6.4(3) 3_665
O3 Na1 O1 C6 102.3(3) .
O4 Na1 O1 C6 -149.6(3) .
O4' Na1 O1 C6 -138.4(4) .
O2 Na1 O3 C34 79.73(19) 3_665
O1 Na1 O3 C34 -37.83(19) .
O4 Na1 O3 C34 -155.6(4) .
O4' Na1 O3 C34 -152.5(4) .
O2 Na1 O3 C31 -115.0(3) 3_665
O1 Na1 O3 C31 127.4(3) .
O4 Na1 O3 C31 9.6(5) .
O4' Na1 O3 C31 12.7(5) .
C5 N1 C2 N3 0.7(2) .
C7 N1 C2 N3 -177.21(19) .
C5 N1 C2 C6 -178.1(2) .
C7 N1 C2 C6 4.0(3) .
C4 N3 C2 N1 -0.3(2) .
C19 N3 C2 N1 170.39(19) .
C4 N3 C2 C6 178.47(19) .
C19 N3 C2 C6 -10.8(3) .
C2 N3 C4 C5 -0.2(2) .
C19 N3 C4 C5 -171.3(2) .
N3 C4 C5 N1 0.6(2) .
C2 N1 C5 C4 -0.9(2) .
C7 N1 C5 C4 177.19(19) .
Na1 O2 C6 O1 5.1(6) 3_665
Na1 O2 C6 C2 -175.1(3) 3_665
Na1 O1 C6 O2 3.6(4) .
Na1 O1 C6 C2 -176.17(17) .
N1 C2 C6 O2 -30.0(3) .
N3 C2 C6 O2 151.4(2) .
N1 C2 C6 O1 149.8(2) .
N3 C2 C6 O1 -28.8(3) .
C2 N1 C7 C12 -86.1(3) .
C5 N1 C7 C12 96.3(3) .
C2 N1 C7 C8 95.5(3) .
C5 N1 C7 C8 -82.2(3) .
C12 C7 C8 C9 1.0(4) .
N1 C7 C8 C9 179.4(2) .
C12 C7 C8 C13 -177.7(2) .
N1 C7 C8 C13 0.7(3) .
C7 C8 C9 C10 -0.9(4) .
C13 C8 C9 C10 177.9(2) .
C8 C9 C10 C11 0.0(4) .
C9 C10 C11 C12 0.9(4) .
C8 C7 C12 C11 -0.2(4) .
N1 C7 C12 C11 -178.6(2) .
C8 C7 C12 C16 177.9(3) .
N1 C7 C12 C16 -0.5(4) .
C10 C11 C12 C7 -0.7(4) .
C10 C11 C12 C16 -178.9(3) .
C9 C8 C13 C15 -60.7(3) .
C7 C8 C13 C15 117.9(2) .
C9 C8 C13 C14 63.0(3) .
C7 C8 C13 C14 -118.4(3) .
C7 C12 C16 C18 -102.1(4) .
C11 C12 C16 C18 76.0(4) .
C7 C12 C16 C17 136.5(3) .
C11 C12 C16 C17 -45.5(4) .
C2 N3 C19 C20 104.8(3) .
C4 N3 C19 C20 -85.6(3) .
C2 N3 C19 C24 -78.5(3) .
C4 N3 C19 C24 91.1(3) .
C24 C19 C20 C21 0.6(4) .
N3 C19 C20 C21 177.0(2) .
C24 C19 C20 C25 179.1(2) .
N3 C19 C20 C25 -4.4(3) .
C19 C20 C21 C22 -0.1(4) .
C25 C20 C21 C22 -178.7(3) .
C20 C21 C22 C23 0.3(5) .
C21 C22 C23 C24 -0.9(4) .
C20 C19 C24 C23 -1.2(3) .
N3 C19 C24 C23 -177.6(2) .
C20 C19 C24 C28 179.0(2) .
N3 C19 C24 C28 2.6(3) .
C22 C23 C24 C19 1.3(4) .
C22 C23 C24 C28 -178.9(2) .
C19 C20 C25 C26 125.2(3) .
C21 C20 C25 C26 -56.3(4) .
C19 C20 C25 C27 -111.8(3) .
C21 C20 C25 C27 66.7(3) .
C19 C24 C28 C30 -130.6(2) .
C23 C24 C28 C30 49.6(3) .
C19 C24 C28 C29 105.6(3) .
C23 C24 C28 C29 -74.2(3) .
C34 O3 C31 C32 -37.1(3) .
Na1 O3 C31 C32 157.1(2) .
O3 C31 C32 C33 31.0(3) .
C31 C32 C33 C34 -13.8(3) .
C31 O3 C34 C33 27.8(3) .
Na1 O3 C34 C33 -161.8(2) .
C32 C33 C34 O3 -7.9(3) .
O2 Na1 O4 C37 93.3(11) 3_665
O1 Na1 O4 C37 -125.3(10) .
O3 Na1 O4 C37 -20.5(12) .
O4' Na1 O4 C37 173(4) .
O2 Na1 O4 C36 -80.4(10) 3_665
O1 Na1 O4 C36 61.0(11) .
O3 Na1 O4 C36 165.8(9) .
O4' Na1 O4 C36 -1(2) .
C37 O4 C36 C35 -170.9(10) .
Na1 O4 C36 C35 3.7(14) .
C36 O4 C37 C38 -79.7(13) .
Na1 O4 C37 C38 106.4(11) .
O2 Na1 O4' C37' 117.5(12) 3_665
O1 Na1 O4' C37' -111.4(12) .
O3 Na1 O4' C37' -3.5(14) .
O4 Na1 O4' C37' 11(2) .
O2 Na1 O4' C36' -67.6(10) 3_665
O1 Na1 O4' C36' 63.5(10) .
O3 Na1 O4' C36' 171.5(8) .
O4 Na1 O4' C36' -174(4) .
C37' O4' C36' C35' 177.5(11) .
Na1 O4' C36' C35' 1.4(14) .
C36' O4' C37' C38' 178.9(10) .
Na1 O4' C37' C38' -6.2(16) .
C57 B1 C39 C40 6.1(3) .
C51 B1 C39 C40 128.2(2) .
C45 B1 C39 C40 -113.2(2) .
C57 B1 C39 C44 -173.68(19) .
C51 B1 C39 C44 -51.6(3) .
C45 B1 C39 C44 67.0(3) .
C44 C39 C40 C41 -3.6(3) .
B1 C39 C40 C41 176.6(2) .
C39 C40 C41 C42 1.1(4) .
C40 C41 C42 C43 1.7(4) .
C41 C42 C43 C44 -1.7(4) .
C42 C43 C44 C39 -1.1(4) .
C40 C39 C44 C43 3.6(3) .
B1 C39 C44 C43 -176.5(2) .
C57 B1 C45 C46 -161.4(2) .
C51 B1 C45 C46 77.5(3) .
C39 B1 C45 C46 -40.1(3) .
C57 B1 C45 C50 23.6(3) .
C51 B1 C45 C50 -97.4(2) .
C39 B1 C45 C50 144.9(2) .
C50 C45 C46 C47 0.0(3) .
B1 C45 C46 C47 -175.2(2) .
C45 C46 C47 C48 -0.6(4) .
C46 C47 C48 C49 0.5(4) .
C47 C48 C49 C50 0.3(4) .
C48 C49 C50 C45 -1.0(4) .
C46 C45 C50 C49 0.8(3) .
B1 C45 C50 C49 176.2(2) .
C57 B1 C51 C52 -117.4(2) .
C45 B1 C51 C52 0.8(3) .
C39 B1 C51 C52 121.3(2) .
C57 B1 C51 C56 61.3(3) .
C45 B1 C51 C56 179.53(19) .
C39 B1 C51 C56 -60.0(3) .
C56 C51 C52 C53 -2.4(3) .
B1 C51 C52 C53 176.4(2) .
C51 C52 C53 C54 0.6(4) .
C52 C53 C54 C55 0.9(4) .
C53 C54 C55 C56 -0.5(4) .
C54 C55 C56 C51 -1.5(4) .
C52 C51 C56 C55 2.9(3) .
B1 C51 C56 C55 -176.0(2) .
C51 B1 C57 C58 1.7(3) .
C45 B1 C57 C58 -117.2(2) .
C39 B1 C57 C58 121.0(2) .
C51 B1 C57 C62 177.92(19) .
C45 B1 C57 C62 59.0(3) .
C39 B1 C57 C62 -62.8(3) .
C62 C57 C58 C59 -0.1(3) .
B1 C57 C58 C59 176.3(2) .
C57 C58 C59 C60 1.1(4) .
C58 C59 C60 C61 -1.3(4) .
C59 C60 C61 C62 0.4(4) .
C60 C61 C62 C57 0.6(4) .
C58 C57 C62 C61 -0.8(3) .
B1 C57 C62 C61 -177.4(2) .
C65 O5 C64 C63 -33.9(13) .
C64 O5 C65 C66 -176.7(8) .
