#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:36:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179669 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/22/4512299.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_4512299
loop_
_publ_author_name
'Buist, Amanda R.'
'Kennedy, Alan R.'
_publ_section_title
;
 Ionic Cocrystals of Pharmaceutical Compounds: Sodium Complexes of
 Carbamazepine
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6508
_journal_paper_doi               10.1021/cg501400n
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C61 H54 I N8 Na O6'
_chemical_formula_weight         1145.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 134.626(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.3789(19)
_cell_length_b                   6.8157(2)
_cell_length_c                   20.8598(14)
_cell_measurement_reflns_used    3963
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.0470
_cell_measurement_theta_min      4.2490
_cell_volume                     2770.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5761
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.04
_diffrn_reflns_theta_min         6.48
_exptl_absorpt_coefficient_mu    5.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4078
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0364
_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)+(0.0590P)²+2.3791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                4037
_reflns_number_total             4078
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg501400n_si_002.cif
_cod_data_source_block           naicdzrat
_cod_depositor_comments
'Adding full bibliography for 4512299--4512304.cif.'
_cod_original_cell_volume        2770.4(3)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4512299
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.0000 0.964987(13) 0.0000 0.03256(11) Uani 1 2 d S . .
Na1 Na 0.5000 0.0216(3) 0.5000 0.0265(5) Uani 1 2 d S . .
O1 O 0.40569(13) 0.1250(5) 0.47599(17) 0.0283(6) Uani 1 1 d . A .
O2 O 0.43294(14) 0.0512(5) 0.34693(17) 0.0323(6) Uani 1 1 d . A .
N1 N 0.30271(18) 0.2518(6) 0.4125(2) 0.0236(7) Uani 1 1 d . A .
N2 N 0.32410(17) 0.1779(6) 0.3260(2) 0.0317(8) Uani 1 1 d D A .
N3 N 0.39506(14) -0.0117(7) 0.21103(18) 0.0241(7) Uani 1 1 d . A .
N4 N 0.51065(16) 0.0338(6) 0.3386(2) 0.0315(8) Uani 1 1 d D A .
C1 C 0.2435(2) 0.3626(8) 0.3389(3) 0.0241(9) Uani 1 1 d . . .
C2 C 0.2493(3) 0.5618(8) 0.3324(3) 0.0289(10) Uani 1 1 d . . .
C3 C 0.3125(3) 0.6702(8) 0.4053(4) 0.0350(11) Uani 1 1 d . . .
H3 H 0.3217 0.7811 0.3876 0.042 Uiso 1 1 calc R . .
C4 C 0.3589(3) 0.6319(8) 0.4941(3) 0.0425(11) Uani 1 1 d . . .
H4 H 0.3968 0.7192 0.5314 0.051 Uiso 1 1 calc R . .
C5 C 0.35810(17) 0.4729(12) 0.5400(2) 0.0336(8) Uani 1 1 d . . .
C6 C 0.32847(19) 0.2901(7) 0.4995(2) 0.0276(8) Uani 1 1 d . . .
C7 C 0.3255(2) 0.1411(7) 0.5425(3) 0.0331(9) Uani 1 1 d . . .
H7 H 0.3040 0.0195 0.5131 0.040 Uiso 1 1 calc R . .
C8 C 0.3549(2) 0.1741(9) 0.6296(3) 0.0429(12) Uani 1 1 d . . .
H8 H 0.3534 0.0745 0.6601 0.052 Uiso 1 1 calc R . .
C9 C 0.3860(2) 0.3508(10) 0.6715(3) 0.0485(14) Uani 1 1 d . . .
H9 H 0.4062 0.3711 0.7310 0.058 Uiso 1 1 calc R . .
C10 C 0.3883(2) 0.4982(11) 0.6289(3) 0.0458(15) Uani 1 1 d . . .
H10 H 0.4105 0.6185 0.6595 0.055 Uiso 1 1 calc R . .
C11 C 0.1820(2) 0.2619(7) 0.2705(3) 0.0304(9) Uani 1 1 d . . .
H11 H 0.1781 0.1258 0.2760 0.036 Uiso 1 1 calc R . .
C12 C 0.1268(3) 0.3660(10) 0.1941(3) 0.0377(13) Uani 1 1 d . . .
H12 H 0.0849 0.2997 0.1470 0.045 Uiso 1 1 calc R . .
C13 C 0.1319(3) 0.5633(10) 0.1861(3) 0.0420(14) Uani 1 1 d . . .
H13 H 0.0939 0.6319 0.1334 0.050 Uiso 1 1 calc R . .
C14 C 0.1926(3) 0.6619(8) 0.2545(3) 0.0365(11) Uani 1 1 d . . .
H14 H 0.1958 0.7985 0.2488 0.044 Uiso 1 1 calc R . .
C15 C 0.34707(19) 0.1836(6) 0.4077(2) 0.0235(7) Uani 1 1 d . . .
C16 C 0.32513(18) 0.0101(6) 0.1664(2) 0.0267(10) Uani 1 1 d . . .
C17 C 0.2905(2) 0.1848(7) 0.1199(2) 0.0287(8) Uani 1 1 d . . .
C18 C 0.3187(2) 0.3368(7) 0.1039(3) 0.0333(9) Uani 1 1 d . . .
H18 H 0.3032 0.4669 0.0973 0.040 Uiso 1 1 calc R . .
C19 C 0.3638(2) 0.3139(7) 0.0976(3) 0.0328(9) Uani 1 1 d . . .
H19 H 0.3759 0.4301 0.0862 0.039 Uiso 1 1 calc R . .
C20 C 0.39701(19) 0.1341(7) 0.1059(3) 0.0289(8) Uani 1 1 d . . .
C21 C 0.40912(15) -0.0267(10) 0.1567(2) 0.0249(7) Uani 1 1 d . . .
C22 C 0.4381(2) -0.1987(7) 0.1602(3) 0.0300(8) Uani 1 1 d . . .
H22 H 0.4449 -0.3074 0.1942 0.036 Uiso 1 1 calc R . .
C23 C 0.4573(2) -0.2115(8) 0.1137(3) 0.0359(10) Uani 1 1 d . . .
H23 H 0.4766 -0.3291 0.1150 0.043 Uiso 1 1 calc R . .
C24 C 0.44793(18) -0.0507(12) 0.0657(2) 0.0372(10) Uani 1 1 d . . .
H24 H 0.4618 -0.0573 0.0348 0.045 Uiso 1 1 calc R . .
C25 C 0.4189(2) 0.1182(8) 0.0621(3) 0.0348(10) Uani 1 1 d . . .
H25 H 0.4134 0.2273 0.0291 0.042 Uiso 1 1 calc R . .
C26 C 0.2246(2) 0.2112(8) 0.0857(3) 0.0380(11) Uani 1 1 d . . .
H26 H 0.2005 0.3301 0.0559 0.046 Uiso 1 1 calc R . .
C27 C 0.1945(2) 0.0669(10) 0.0949(3) 0.0440(13) Uani 1 1 d . . .
H27 H 0.1505 0.0884 0.0727 0.053 Uiso 1 1 calc R . .
C28 C 0.2283(2) -0.1093(9) 0.1365(3) 0.0403(12) Uani 1 1 d . . .
H28 H 0.2066 -0.2107 0.1402 0.048 Uiso 1 1 calc R . .
C29 C 0.2940(2) -0.1376(8) 0.1729(3) 0.0319(9) Uani 1 1 d . . .
H29 H 0.3175 -0.2576 0.2021 0.038 Uiso 1 1 calc R . .
C30 C 0.44603(18) 0.0276(6) 0.3013(2) 0.0241(7) Uani 1 1 d . . .
O4 O 0.4932(6) -0.3047(13) 0.5114(9) 0.057(2) Uani 0.50 1 d PD A -1
H1H H 0.480(9) -0.36(2) 0.462(7) 0.068 Uiso 0.50 1 d PD B -1
C31 C 0.5288(8) -0.448(2) 0.5836(11) 0.080(4) Uani 0.50 1 d P A -1
H31A H 0.5677 -0.5019 0.5955 0.120 Uiso 0.50 1 d PR A -1
H31B H 0.4972 -0.5544 0.5658 0.120 Uiso 0.50 1 d PR A -1
H31C H 0.5456 -0.3848 0.6382 0.120 Uiso 0.50 1 d PR A -1
O1W O 0.5862(6) -0.4897(16) 0.6546(8) 0.044(2) Uani 0.276(6) 1 d P C 2
O2W O 0.5379(8) -0.499(2) 0.6519(9) 0.044(2) Uani 0.224(6) 1 d P C 2
H1N H 0.352(2) 0.131(8) 0.325(3) 0.039(14) Uiso 1 1 d D . .
H2N H 0.2840(12) 0.210(7) 0.2755(18) 0.028(12) Uiso 1 1 d D . .
H3N H 0.519(2) 0.022(8) 0.306(3) 0.032(13) Uiso 1 1 d D . .
H4N H 0.538(2) 0.081(7) 0.3921(16) 0.037(14) 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
I I -0.3257 6.8362 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Na1 O4 20.0(4) 2_656 .
O4 Na1 O2 100.8(3) 2_656 2_656
O4 Na1 O2 89.1(3) . 2_656
O4 Na1 O2 89.1(3) 2_656 .
O4 Na1 O2 100.8(3) . .
O2 Na1 O2 170.0(2) 2_656 .
O4 Na1 O1 99.0(2) 2_656 2_656
O4 Na1 O1 115.5(3) . 2_656
O2 Na1 O1 89.53(9) 2_656 2_656
O2 Na1 O1 87.50(10) . 2_656
O4 Na1 O1 115.5(3) 2_656 .
O4 Na1 O1 99.0(2) . .
O2 Na1 O1 87.50(9) 2_656 .
O2 Na1 O1 89.53(9) . .
O1 Na1 O1 145.33(19) 2_656 .
O4 Na1 H1H 12(4) 2_656 .
O4 Na1 H1H 19(2) . .
O2 Na1 H1H 107(3) 2_656 .
O2 Na1 H1H 83(3) . .
O1 Na1 H1H 109(4) 2_656 .
O1 Na1 H1H 105(4) . .
C15 O1 Na1 132.4(2) . .
C30 O2 Na1 132.0(2) . .
C15 N1 C6 118.8(3) . .
C15 N1 C1 119.6(3) . .
C6 N1 C1 116.1(4) . .
C15 N2 H1N 115(4) . .
C15 N2 H2N 127(3) . .
H1N N2 H2N 117(5) . .
C30 N3 C16 118.7(3) . .
C30 N3 C21 121.4(3) . .
C16 N3 C21 118.2(3) . .
C30 N4 H3N 121(3) . .
C30 N4 H4N 111(4) . .
H3N N4 H4N 126(5) . .
C2 C1 C11 121.3(5) . .
C2 C1 N1 119.9(5) . .
C11 C1 N1 118.5(5) . .
C1 C2 C14 118.6(5) . .
C1 C2 C3 121.7(5) . .
C14 C2 C3 119.7(5) . .
C4 C3 C2 127.9(5) . .
C4 C3 H3 116.0 . .
C2 C3 H3 116.0 . .
C3 C4 C5 127.9(4) . .
C3 C4 H4 116.1 . .
C5 C4 H4 116.1 . .
C6 C5 C10 117.2(6) . .
C6 C5 C4 122.4(3) . .
C10 C5 C4 120.4(6) . .
C7 C6 C5 122.1(4) . .
C7 C6 N1 118.8(4) . .
C5 C6 N1 119.1(4) . .
C6 C7 C8 118.6(5) . .
C6 C7 H7 120.7 . .
C8 C7 H7 120.7 . .
C9 C8 C7 120.1(5) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 C8 121.3(4) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C9 C10 C5 120.6(6) . .
C9 C10 H10 119.7 . .
C5 C10 H10 119.7 . .
C12 C11 C1 118.5(5) . .
C12 C11 H11 120.8 . .
C1 C11 H11 120.8 . .
C13 C12 C11 121.0(6) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C14 120.1(5) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C2 120.5(5) . .
C13 C14 H14 119.7 . .
C2 C14 H14 119.7 . .
O1 C15 N2 121.5(4) . .
O1 C15 N1 121.4(3) . .
N2 C15 N1 117.1(3) . .
C29 C16 C17 121.5(4) . .
C29 C16 N3 119.6(4) . .
C17 C16 N3 118.9(4) . .
C16 C17 C26 117.4(4) . .
C16 C17 C18 123.4(4) . .
C26 C17 C18 119.1(4) . .
C19 C18 C17 127.6(4) . .
C19 C18 H18 116.2 . .
C17 C18 H18 116.2 . .
C18 C19 C20 128.7(4) . .
C18 C19 H19 115.7 . .
C20 C19 H19 115.7 . .
C21 C20 C25 116.9(4) . .
C21 C20 C19 123.1(4) . .
C25 C20 C19 120.0(4) . .
C22 C21 C20 121.7(3) . .
C22 C21 N3 118.7(5) . .
C20 C21 N3 119.5(5) . .
C21 C22 C23 119.9(4) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C24 C23 C22 119.2(5) . .
C24 C23 H23 120.4 . .
C22 C23 H23 120.4 . .
C25 C24 C23 120.7(3) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C24 C25 C20 121.7(4) . .
C24 C25 H25 119.2 . .
C20 C25 H25 119.2 . .
C27 C26 C17 121.1(5) . .
C27 C26 H26 119.5 . .
C17 C26 H26 119.5 . .
C26 C27 C28 120.1(4) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C27 C28 C29 120.1(5) . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C16 C29 C28 119.6(5) . .
C16 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
O2 C30 N4 121.6(3) . .
O2 C30 N3 121.1(3) . .
N4 C30 N3 117.3(3) . .
C31 O4 Na1 136.6(10) . .
C31 O4 H1H 111(10) . .
Na1 O4 H1H 106(10) . .
O4 C31 H31A 109.5 . .
O4 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O4 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O2W O1W H31A 110.2 . .
O2W O1W H31C 42.9 . .
H31A O1W H31C 98.4 . .
O1W O2W H31B 86.2 . .
O1W O2W H31C 60.8 . .
H31B O2W H31C 88.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O4 2.258(9) 2_656
Na1 O4 2.258(9) .
Na1 O2 2.317(3) 2_656
Na1 O2 2.317(3) .
Na1 O1 2.366(3) 2_656
Na1 O1 2.366(3) .
Na1 H1H 2.64(15) .
O1 C15 1.246(5) .
O2 C30 1.241(5) .
N1 C15 1.369(5) .
N1 C6 1.435(5) .
N1 C1 1.436(6) .
N2 C15 1.340(5) .
N2 H1N 0.860(10) .
N2 H2N 0.859(10) .
N3 C30 1.369(5) .
N3 C16 1.432(4) .
N3 C21 1.434(4) .
N4 C30 1.343(5) .
N4 H3N 0.857(10) .
N4 H4N 0.859(10) .
C1 C2 1.385(6) .
C1 C11 1.402(6) .
C2 C14 1.405(7) .
C2 C3 1.467(7) .
C3 C4 1.344(7) .
C3 H3 0.9500 .
C4 C5 1.456(9) .
C4 H4 0.9500 .
C5 C6 1.400(8) .
C5 C10 1.414(5) .
C6 C7 1.395(6) .
C7 C8 1.395(6) .
C7 H7 0.9500 .
C8 C9 1.376(9) .
C8 H8 0.9500 .
C9 C10 1.372(9) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.394(7) .
C11 H11 0.9500 .
C12 C13 1.375(7) .
C12 H12 0.9500 .
C13 C14 1.384(8) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C16 C29 1.386(6) .
C16 C17 1.402(6) .
C17 C26 1.411(6) .
C17 C18 1.463(6) .
C18 C19 1.341(6) .
C18 H18 0.9500 .
C19 C20 1.461(7) .
C19 H19 0.9500 .
C20 C21 1.392(7) .
C20 C25 1.406(6) .
C21 C22 1.389(7) .
C22 C23 1.391(6) .
C22 H22 0.9500 .
C23 C24 1.382(9) .
C23 H23 0.9500 .
C24 C25 1.371(9) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.380(8) .
C26 H26 0.9500 .
C27 C28 1.387(8) .
C27 H27 0.9500 .
C28 C29 1.390(6) .
C28 H28 0.9500 .
C29 H29 0.9500 .
O4 C31 1.453(18) .
O4 H1H 0.882(11) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
O1W O2W 1.29(2) .
O1W H31A 0.9514 .
O1W H31C 1.1547 .
O2W H31B 1.3411 .
O2W H31C 0.9009 .
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
O4 Na1 O1 C15 -93.5(5) 2_656
O4 Na1 O1 C15 -105.5(5) .
O2 Na1 O1 C15 165.8(4) 2_656
O2 Na1 O1 C15 -4.7(4) .
O1 Na1 O1 C15 80.2(4) 2_656
O4 Na1 O2 C30 -67.2(5) 2_656
O4 Na1 O2 C30 -83.5(5) .
O2 Na1 O2 C30 104.7(4) 2_656
O1 Na1 O2 C30 31.9(4) 2_656
O1 Na1 O2 C30 177.4(4) .
C15 N1 C1 C2 -83.1(5) .
C6 N1 C1 C2 70.3(6) .
C15 N1 C1 C11 91.2(5) .
C6 N1 C1 C11 -115.4(5) .
C11 C1 C2 C14 -1.3(7) .
N1 C1 C2 C14 172.8(4) .
C11 C1 C2 C3 177.4(4) .
N1 C1 C2 C3 -8.5(7) .
C1 C2 C3 C4 -29.2(8) .
C14 C2 C3 C4 149.6(5) .
C2 C3 C4 C5 0.2(10) .
C3 C4 C5 C6 30.6(8) .
C3 C4 C5 C10 -149.9(5) .
C10 C5 C6 C7 3.0(6) .
C4 C5 C6 C7 -177.4(4) .
C10 C5 C6 N1 -174.5(4) .
C4 C5 C6 N1 5.1(6) .
C15 N1 C6 C7 -91.8(5) .
C1 N1 C6 C7 114.6(5) .
C15 N1 C6 C5 85.8(5) .
C1 N1 C6 C5 -67.8(5) .
C5 C6 C7 C8 -1.9(6) .
N1 C6 C7 C8 175.6(4) .
C6 C7 C8 C9 -0.1(6) .
C7 C8 C9 C10 0.7(7) .
C8 C9 C10 C5 0.5(8) .
C6 C5 C10 C9 -2.3(7) .
C4 C5 C10 C9 178.1(5) .
C2 C1 C11 C12 1.3(7) .
N1 C1 C11 C12 -172.9(4) .
C1 C11 C12 C13 -0.5(8) .
C11 C12 C13 C14 -0.4(8) .
C12 C13 C14 C2 0.4(8) .
C1 C2 C14 C13 0.4(7) .
C3 C2 C14 C13 -178.3(5) .
Na1 O1 C15 N2 7.4(6) .
Na1 O1 C15 N1 -174.4(3) .
C6 N1 C15 O1 11.6(6) .
C1 N1 C15 O1 164.3(4) .
C6 N1 C15 N2 -170.1(4) .
C1 N1 C15 N2 -17.4(6) .
C30 N3 C16 C29 -80.4(5) .
C21 N3 C16 C29 114.5(5) .
C30 N3 C16 C17 97.1(5) .
C21 N3 C16 C17 -68.0(6) .
C29 C16 C17 C26 4.7(5) .
N3 C16 C17 C26 -172.7(3) .
C29 C16 C17 C18 -174.1(4) .
N3 C16 C17 C18 8.5(5) .
C16 C17 C18 C19 27.2(6) .
C26 C17 C18 C19 -151.5(4) .
C17 C18 C19 C20 -0.8(7) .
C18 C19 C20 C21 -27.3(7) .
C18 C19 C20 C25 153.2(4) .
C25 C20 C21 C22 -3.3(6) .
C19 C20 C21 C22 177.2(4) .
C25 C20 C21 N3 173.1(3) .
C19 C20 C21 N3 -6.4(5) .
C30 N3 C21 C22 78.5(6) .
C16 N3 C21 C22 -116.9(4) .
C30 N3 C21 C20 -98.0(5) .
C16 N3 C21 C20 66.6(6) .
C20 C21 C22 C23 1.5(6) .
N3 C21 C22 C23 -174.9(4) .
C21 C22 C23 C24 0.9(6) .
C22 C23 C24 C25 -1.3(7) .
C23 C24 C25 C20 -0.7(7) .
C21 C20 C25 C24 2.9(6) .
C19 C20 C25 C24 -177.6(4) .
C16 C17 C26 C27 -2.4(6) .
C18 C17 C26 C27 176.4(4) .
C17 C26 C27 C28 -1.4(6) .
C26 C27 C28 C29 3.1(6) .
C17 C16 C29 C28 -3.2(6) .
N3 C16 C29 C28 174.2(4) .
C27 C28 C29 C16 -0.8(6) .
Na1 O2 C30 N4 -20.5(7) .
Na1 O2 C30 N3 157.6(3) .
C16 N3 C30 O2 11.3(7) .
C21 N3 C30 O2 175.9(5) .
C16 N3 C30 N4 -170.5(4) .
C21 N3 C30 N4 -5.9(7) .
O4 Na1 O4 C31 111(3) 2_656
O2 Na1 O4 C31 -15.0(12) 2_656
O2 Na1 O4 C31 166.5(12) .
O1 Na1 O4 C31 74.1(12) 2_656
O1 Na1 O4 C31 -102.3(13) .
