#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:44:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180313 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/27/7152781.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_7152781
loop_
_publ_author_name
'Inui, Yuji'
'Shiro, Motoo'
'Fukuzumi, Shunichi'
'Kojima, Takahiko'
_publ_section_title
;
 Quartet formation of a guanine derivative with an isopropyl group:
 crystal structures of "naked" G-quartets and thermodynamics of
 G-quartet formation.
;
_journal_issue                   5
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              758
_journal_page_last               764
_journal_paper_doi               10.1039/c2ob26877a
_journal_volume                  11
_journal_year                    2013
_chemical_formula_sum            'C60 H69 B N20 Na O5'
_chemical_formula_weight         1184.15
_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                 108.3960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.482(4)
_cell_length_b                   10.0503(11)
_cell_length_c                   35.888(4)
_cell_measurement_temperature    120(2)
_cell_volume                     12144(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            33535
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.9727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            noncolor
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             5000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         13705
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.1217
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1754P)²+43.3385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3335
_refine_ls_wR_factor_ref         0.3742
_reflns_number_gt                8902
_reflns_number_total             13705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob26877a.txt
_cod_data_source_block           iPG4Na
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7152781
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 0.62297(17) 0.7670(6) 0.1164(2) 0.0783(16) Uani 1 1 d . . .
C2 C 0.56739(16) 0.7750(5) 0.05453(16) 0.0640(12) Uani 1 1 d . . .
C3 C 0.58951(19) 0.8763(5) 0.04445(19) 0.0771(16) Uani 1 1 d . . .
C4 C 0.6262(2) 0.9119(5) 0.0720(3) 0.087(2) Uani 1 1 d . . .
C5 C 0.6138(3) 1.0361(6) 0.0208(3) 0.109(3) Uani 1 1 d . . .
H5 H 0.6171 1.1041 0.0037 0.131 Uiso 1 1 calc R . .
C6 C 0.6760(2) 1.0904(7) 0.0712(3) 0.121(3) Uani 1 1 d . . .
H6 H 0.6762 1.1218 0.0976 0.145 Uiso 1 1 calc R . .
C7 C 0.7119(3) 0.9991(9) 0.0773(4) 0.147(4) Uani 1 1 d . . .
H7 H 0.7098 0.9233 0.0937 0.220 Uiso 1 1 calc R . .
H7A H 0.7363 1.0487 0.0904 0.220 Uiso 1 1 calc R . .
H7B H 0.7128 0.9667 0.0518 0.220 Uiso 1 1 calc R . .
C8 C 0.6784(3) 1.2127(7) 0.0472(3) 0.132(4) Uani 1 1 d . . .
H8 H 0.6825 1.1851 0.0225 0.197 Uiso 1 1 calc R . .
H8A H 0.7007 1.2685 0.0621 0.197 Uiso 1 1 calc R . .
H8B H 0.6537 1.2634 0.0414 0.197 Uiso 1 1 calc R . .
C9 C 0.50090(15) 0.2965(6) 0.16462(13) 0.0644(13) Uani 1 1 d . . .
C10 C 0.53552(14) 0.4556(5) 0.13549(11) 0.0588(11) Uani 1 1 d . . .
C11 C 0.56144(18) 0.4686(6) 0.17429(13) 0.0734(14) Uani 1 1 d . . .
C12 C 0.5524(2) 0.4009(7) 0.20383(13) 0.0806(17) Uani 1 1 d . . .
C13 C 0.6033(3) 0.5250(9) 0.2273(2) 0.134(4) Uani 1 1 d . . .
H13 H 0.6248 0.5683 0.2461 0.161 Uiso 1 1 calc R . .
C14 C 0.5801(3) 0.4162(9) 0.27791(18) 0.146(3) Uani 1 1 d DU . .
H14 H 0.5560 0.3585 0.2684 0.175 Uiso 1 1 calc R . .
C15 C 0.6062(3) 0.2942(10) 0.2946(3) 0.158(5) Uani 1 1 d D . .
H15 H 0.6137 0.2951 0.3233 0.237 Uiso 1 1 calc R . .
H15A H 0.6301 0.2970 0.2867 0.237 Uiso 1 1 calc R . .
H15B H 0.5912 0.2128 0.2845 0.237 Uiso 1 1 calc R . .
C16 C 0.56043(17) 0.5021(7) 0.29441(17) 0.0818(16) Uani 1 1 d . . .
H16 H 0.5636 0.4742 0.3214 0.123 Uiso 1 1 calc R . .
H16A H 0.5322 0.5023 0.2791 0.123 Uiso 1 1 calc R . .
H16B H 0.5713 0.5919 0.2946 0.123 Uiso 1 1 calc R . .
C17 C 0.36032(13) 0.3857(4) -0.02092(12) 0.0536(10) Uani 1 1 d . . .
C18 C 0.41940(12) 0.3629(4) 0.03717(11) 0.0452(8) Uani 1 1 d . . .
C19 C 0.39485(12) 0.2844(4) 0.05245(12) 0.0489(9) Uani 1 1 d . . .
C20 C 0.35535(13) 0.2679(4) 0.02985(14) 0.0547(10) Uani 1 1 d . . .
C21 C 0.36819(17) 0.1704(5) 0.08663(17) 0.0697(13) Uani 1 1 d . . .
H21 H 0.3641 0.1202 0.1074 0.084 Uiso 1 1 calc R . .
C22 C 0.29544(18) 0.1604(7) 0.0408(2) 0.095(2) Uani 1 1 d . . .
H22 H 0.2858 0.1956 0.0133 0.114 Uiso 1 1 calc R . .
C23 C 0.2890(3) 0.0265(9) 0.0339(5) 0.199(7) Uani 1 1 d . . .
H23 H 0.2952 -0.0207 0.0590 0.299 Uiso 1 1 calc R . .
H23A H 0.3060 -0.0068 0.0192 0.299 Uiso 1 1 calc R . .
H23B H 0.2611 0.0114 0.0187 0.299 Uiso 1 1 calc R . .
C24 C 0.27535(16) 0.2479(8) 0.05972(18) 0.094(2) Uani 1 1 d . . .
H24 H 0.2475 0.2207 0.0533 0.141 Uiso 1 1 calc R . .
H24A H 0.2767 0.3392 0.0506 0.141 Uiso 1 1 calc R . .
H24B H 0.2881 0.2435 0.0882 0.141 Uiso 1 1 calc R . .
C25 C 0.5260(2) 0.1091(5) 0.06484(17) 0.0759(17) Uani 1 1 d . . .
C26 C 0.55237(16) 0.3147(5) 0.04576(13) 0.0622(12) Uani 1 1 d . . .
C27 C 0.58430(18) 0.2951(5) 0.08015(14) 0.0675(13) Uani 1 1 d . . .
C28 C 0.5838(2) 0.1856(6) 0.10346(14) 0.0758(17) Uani 1 1 d . . .
C29 C 0.6364(2) 0.3110(7) 0.13029(16) 0.093(2) Uani 1 1 d . . .
H29 H 0.6603 0.3422 0.1487 0.112 Uiso 1 1 calc R . .
C30 C 0.6304(3) 0.1045(7) 0.16918(16) 0.104(3) Uani 1 1 d . . .
H30 H 0.6193 0.0151 0.1593 0.124 Uiso 1 1 calc R . .
C31 C 0.6114(5) 0.1461(11) 0.1989(3) 0.233(9) Uani 1 1 d . . .
H31 H 0.6240 0.2276 0.2120 0.350 Uiso 1 1 calc R . .
H31A H 0.6145 0.0753 0.2184 0.350 Uiso 1 1 calc R . .
H31B H 0.5830 0.1626 0.1858 0.350 Uiso 1 1 calc R . .
C32 C 0.6747(3) 0.0892(9) 0.1839(2) 0.146(4) Uani 1 1 d . . .
H32 H 0.6843 0.0643 0.1621 0.219 Uiso 1 1 calc R . .
H32A H 0.6818 0.0197 0.2041 0.219 Uiso 1 1 calc R . .
H32B H 0.6868 0.1736 0.1953 0.219 Uiso 1 1 calc R . .
N1 N 0.64380(16) 0.8615(5) 0.10770(19) 0.0870(15) Uani 1 1 d . . .
N2 N 0.63717(15) 0.7060(6) 0.15102(17) 0.0896(15) Uani 1 1 d . . .
H2 H 0.6603 0.7299 0.1675 0.107 Uiso 1 1 calc R . .
H2A H 0.6234 0.6419 0.1574 0.107 Uiso 1 1 calc R . .
N3 N 0.58668(12) 0.7233(4) 0.09152(12) 0.0618(10) Uani 1 1 d . . .
H3 H 0.5750 0.6577 0.0998 0.074 Uiso 1 1 calc R . .
N4 N 0.58029(18) 0.9546(5) 0.01087(17) 0.0912(16) Uani 1 1 d . . .
N5 N 0.6404(2) 1.0137(6) 0.0548(2) 0.0998(19) Uani 1 1 d . . .
N6 N 0.52328(15) 0.3125(5) 0.20093(11) 0.0757(13) Uani 1 1 d . . .
N7 N 0.47139(14) 0.2062(5) 0.15651(12) 0.0769(13) Uani 1 1 d . . .
H7C H 0.4674 0.1590 0.1756 0.092 Uiso 1 1 calc R . .
H7D H 0.4561 0.1944 0.1321 0.092 Uiso 1 1 calc R . .
N8 N 0.50537(11) 0.3649(4) 0.13295(9) 0.0552(9) Uani 1 1 d . . .
H8C H 0.4880 0.3500 0.1097 0.066 Uiso 1 1 calc R . .
N9 N 0.59463(19) 0.5478(6) 0.18900(15) 0.1045(19) Uani 1 1 d . . .
N10 N 0.5800(2) 0.4376(7) 0.23780(14) 0.111(2) Uani 1 1 d . . .
N11 N 0.33665(11) 0.3152(4) -0.00652(11) 0.0596(9) Uani 1 1 d . . .
N12 N 0.34582(13) 0.4374(4) -0.05718(11) 0.0667(11) Uani 1 1 d . . .
H12 H 0.3208 0.4242 -0.0711 0.080 Uiso 1 1 calc R . .
H12A H 0.3613 0.4846 -0.0670 0.080 Uiso 1 1 calc R . .
N13 N 0.39912(10) 0.4117(3) -0.00037(9) 0.0472(7) Uani 1 1 d . . .
H13A H 0.4124 0.4632 -0.0116 0.057 Uiso 1 1 calc R . .
N14 N 0.40270(12) 0.2218(4) 0.08846(11) 0.0577(9) Uani 1 1 d . . .
N15 N 0.33837(12) 0.1953(4) 0.05200(13) 0.0651(10) Uani 1 1 d . . .
N16 N 0.55596(17) 0.0905(4) 0.09751(14) 0.0787(14) Uani 1 1 d . . .
N17 N 0.49586(17) 0.0234(5) 0.05449(18) 0.0918(17) Uani 1 1 d . . .
H17 H 0.4958 -0.0460 0.0694 0.110 Uiso 1 1 calc R . .
H17A H 0.4760 0.0362 0.0327 0.110 Uiso 1 1 calc R . .
N18 N 0.52424(13) 0.2148(4) 0.03973(12) 0.0622(10) Uani 1 1 d . . .
H18 H 0.5036 0.2190 0.0183 0.075 Uiso 1 1 calc R . .
N19 N 0.61777(17) 0.3750(5) 0.09723(12) 0.0811(14) Uani 1 1 d . . .
N20 N 0.61792(17) 0.1959(5) 0.13536(13) 0.0846(15) Uani 1 1 d . . .
O1 O 0.53408(11) 0.7288(3) 0.03484(10) 0.0622(8) Uani 1 1 d . . .
O2 O 0.53656(10) 0.5171(4) 0.10564(8) 0.0646(8) Uani 1 1 d . . .
O3 O 0.45482(8) 0.3923(3) 0.05318(8) 0.0487(7) Uani 1 1 d . . .
O4 O 0.54658(10) 0.4097(3) 0.02166(9) 0.0614(8) Uani 1 1 d . . .
O5 O 0.4626(2) 0.7396(7) 0.0788(2) 0.144(2) Uani 1 1 d U . .
B1 B 0.31953(13) 0.7969(5) 0.16924(13) 0.0469(10) Uani 1 1 d . . .
C33 C 0.36713(9) 0.8396(4) 0.18745(13) 0.0815(17) Uani 1 1 d G . .
C34 C 0.38742(14) 0.8775(5) 0.16176(15) 0.110(3) Uani 1 1 d G . .
H34 H 0.3745 0.8742 0.1342 0.132 Uiso 1 1 calc R . .
C35 C 0.42661(14) 0.9201(6) 0.1764(2) 0.182(6) Uani 1 1 d G . .
H35 H 0.4405 0.9460 0.1588 0.219 Uiso 1 1 calc R . .
C36 C 0.44551(11) 0.9249(7) 0.2167(3) 0.205(8) Uani 1 1 d G . .
H36 H 0.4723 0.9540 0.2267 0.246 Uiso 1 1 calc R . .
C37 C 0.42522(17) 0.8870(8) 0.24237(18) 0.198(6) Uani 1 1 d GU . .
H37 H 0.4381 0.8903 0.2699 0.238 Uiso 1 1 calc R . .
C38 C 0.38603(16) 0.8444(6) 0.22776(13) 0.154(4) Uani 1 1 d G . .
H38 H 0.3722 0.8185 0.2453 0.185 Uiso 1 1 calc R . .
C39 C 0.30417(12) 0.7020(4) 0.19884(11) 0.0468(9) Uani 1 1 d . . .
C40 C 0.29784(12) 0.5653(4) 0.19479(11) 0.0488(9) Uani 1 1 d . . .
H40 H 0.3021 0.5217 0.1730 0.059 Uiso 1 1 calc R . .
C41 C 0.28559(15) 0.4898(5) 0.22126(14) 0.0641(12) Uani 1 1 d . . .
H41 H 0.2818 0.3966 0.2174 0.077 Uiso 1 1 calc R . .
C42 C 0.27882(17) 0.5505(6) 0.25334(14) 0.0726(14) Uani 1 1 d . . .
H42 H 0.2709 0.4993 0.2719 0.087 Uiso 1 1 calc R . .
C43 C 0.28373(16) 0.6867(6) 0.25785(12) 0.0704(14) Uani 1 1 d . . .
H43 H 0.2787 0.7299 0.2793 0.084 Uiso 1 1 calc R . .
C44 C 0.29587(15) 0.7595(5) 0.23132(12) 0.0612(12) Uani 1 1 d . . .
H44 H 0.2988 0.8530 0.2350 0.073 Uiso 1 1 calc R . .
C45 C 0.29224(12) 0.9326(4) 0.16104(10) 0.0452(8) Uani 1 1 d . . .
C46 C 0.30752(14) 1.0610(4) 0.16586(13) 0.0539(10) Uani 1 1 d . . .
H46 H 0.3355 1.0720 0.1737 0.065 Uiso 1 1 calc R . .
C47 C 0.28406(17) 1.1733(5) 0.15982(15) 0.0675(13) Uani 1 1 d . . .
H47 H 0.2961 1.2589 0.1634 0.081 Uiso 1 1 calc R . .
C48 C 0.24337(16) 1.1623(5) 0.14860(13) 0.0638(12) Uani 1 1 d . . .
H48 H 0.2271 1.2395 0.1442 0.077 Uiso 1 1 calc R . .
C49 C 0.22664(14) 1.0369(5) 0.14380(12) 0.0596(11) Uani 1 1 d . . .
H49 H 0.1986 1.0275 0.1364 0.072 Uiso 1 1 calc R . .
C50 C 0.25062(12) 0.9243(4) 0.14979(11) 0.0506(9) Uani 1 1 d . . .
H50 H 0.2385 0.8390 0.1462 0.061 Uiso 1 1 calc R . .
C51 C 0.31609(13) 0.7193(4) 0.12774(13) 0.0523(10) Uani 1 1 d . . .
C52 C 0.29048(15) 0.7518(5) 0.09126(13) 0.0596(11) Uani 1 1 d . . .
H52 H 0.2721 0.8221 0.0895 0.071 Uiso 1 1 calc R . .
C53 C 0.29015(18) 0.6866(6) 0.05672(15) 0.0734(14) Uani 1 1 d . . .
H53 H 0.2720 0.7140 0.0323 0.088 Uiso 1 1 calc R . .
C54 C 0.3156(2) 0.5839(6) 0.05783(16) 0.0802(16) Uani 1 1 d . . .
H54 H 0.3153 0.5392 0.0344 0.096 Uiso 1 1 calc R . .
C55 C 0.3417(2) 0.5466(6) 0.09366(17) 0.0793(16) Uani 1 1 d . . .
H55 H 0.3596 0.4751 0.0951 0.095 Uiso 1 1 calc R . .
C56 C 0.34180(17) 0.6124(5) 0.12729(15) 0.0679(13) Uani 1 1 d . . .
H56 H 0.3602 0.5845 0.1515 0.081 Uiso 1 1 calc R . .
C57 C 0.4243(3) 0.7266(10) 0.0639(3) 0.147(4) Uani 1 1 d . A .
H57 H 0.4153 0.6487 0.0758 0.176 Uiso 1 1 calc R . .
H57A H 0.4171 0.7114 0.0352 0.176 Uiso 1 1 calc R . .
C58 C 0.4052(7) 0.844(2) 0.0713(6) 0.303(12) Uani 1 1 d . . .
H58 H 0.4053 0.9121 0.0517 0.454 Uiso 1 1 calc R A .
H58A H 0.4194 0.8776 0.0976 0.454 Uiso 1 1 calc R . .
H58B H 0.3777 0.8234 0.0695 0.454 Uiso 1 1 calc R . .
C59A C 0.4709(6) 0.726(2) 0.1219(6) 0.128(6) Uiso 0.50 1 d P A 1
Na1 Na 0.49432(6) 0.5650(2) 0.04392(6) 0.0722(6) Uani 1 1 d . . .
C60A C 0.5091(4) 0.7828(14) 0.1467(4) 0.088(3) Uiso 0.50 1 d P A 1
C59B C 0.4995(5) 0.8085(16) 0.1214(5) 0.100(4) Uiso 0.50 1 d P A 2
C60B C 0.5322(4) 0.8609(14) 0.1585(4) 0.089(3) Uiso 0.50 1 d P A 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'
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
N1 C1 N2 118.9(6) . .
N1 C1 N3 124.0(7) . .
N2 C1 N3 117.1(5) . .
O1 C2 N3 119.4(4) . .
O1 C2 C3 128.8(6) . .
N3 C2 C3 111.8(5) . .
N4 C3 C2 129.6(6) . .
N4 C3 C4 112.2(5) . .
C2 C3 C4 118.1(6) . .
N1 C4 N5 126.1(7) . .
N1 C4 C3 128.7(5) . .
N5 C4 C3 105.2(8) . .
N5 C5 N4 116.4(6) . .
N5 C6 C8 113.7(9) . .
N5 C6 C7 108.8(6) . .
C8 C6 C7 112.0(6) . .
N6 C9 N7 119.1(5) . .
N6 C9 N8 124.7(5) . .
N7 C9 N8 116.2(4) . .
O2 C10 N8 120.0(4) . .
O2 C10 C11 127.9(5) . .
N8 C10 C11 112.0(4) . .
C12 C11 N9 111.5(5) . .
C12 C11 C10 118.4(5) . .
N9 C11 C10 129.9(5) . .
N6 C12 N10 124.9(6) . .
N6 C12 C11 128.8(5) . .
N10 C12 C11 106.3(7) . .
N9 C13 N10 116.3(7) . .
C16 C14 N10 119.7(6) . .
C16 C14 C15 131.7(7) . .
N10 C14 C15 108.5(6) . .
N11 C17 N12 119.3(4) . .
N11 C17 N13 123.2(4) . .
N12 C17 N13 117.5(4) . .
O3 C18 N13 120.0(4) . .
O3 C18 C19 127.8(4) . .
N13 C18 C19 112.2(4) . .
N14 C19 C20 111.0(4) . .
N14 C19 C18 130.6(4) . .
C20 C19 C18 118.2(4) . .
N11 C20 N15 125.7(4) . .
N11 C20 C19 128.3(4) . .
N15 C20 C19 106.0(4) . .
N14 C21 N15 114.4(4) . .
C23 C22 C24 127.3(8) . .
C23 C22 N15 112.2(7) . .
C24 C22 N15 110.3(5) . .
N16 C25 N17 120.3(5) . .
N16 C25 N18 123.1(6) . .
N17 C25 N18 116.6(6) . .
O4 C26 N18 119.2(5) . .
O4 C26 C27 128.5(5) . .
N18 C26 C27 112.2(4) . .
C28 C27 C26 118.8(6) . .
C28 C27 N19 111.2(5) . .
C26 C27 N19 129.9(5) . .
N16 C28 N20 126.4(5) . .
N16 C28 C27 128.3(6) . .
N20 C28 C27 105.4(6) . .
N19 C29 N20 113.8(7) . .
N20 C30 C31 109.1(5) . .
N20 C30 C32 111.4(6) . .
C31 C30 C32 115.9(9) . .
C1 N1 C4 112.2(6) . .
C1 N3 C2 125.1(5) . .
C3 N4 C5 99.4(7) . .
C5 N5 C4 106.8(7) . .
C5 N5 C6 125.0(7) . .
C4 N5 C6 128.0(8) . .
C9 N6 C12 111.7(4) . .
C9 N8 C10 124.1(4) . .
C13 N9 C11 100.7(7) . .
C13 N10 C12 105.1(6) . .
C13 N10 C14 124.5(7) . .
C12 N10 C14 128.9(9) . .
C17 N11 C20 112.8(4) . .
C17 N13 C18 125.2(4) . .
C21 N14 C19 102.9(4) . .
C20 N15 C21 105.7(4) . .
C20 N15 C22 125.1(5) . .
C21 N15 C22 129.1(5) . .
C25 N16 C28 112.6(4) . .
C25 N18 C26 125.0(5) . .
C29 N19 C27 103.1(5) . .
C29 N20 C28 106.5(5) . .
C29 N20 C30 127.1(6) . .
C28 N20 C30 126.3(6) . .
C2 O1 Na1 135.0(3) . .
C10 O2 Na1 138.1(3) . .
C18 O3 Na1 132.9(3) . .
C26 O4 Na1 133.1(3) . 5_665
C26 O4 Na1 102.2(3) . .
Na1 O4 Na1 88.23(12) 5_665 .
C57 O5 C59A 104.9(11) . .
C57 O5 C59B 140.4(9) . .
C59A O5 C59B 45.9(9) . .
C57 O5 Na1 106.7(7) . .
C59A O5 Na1 117.5(9) . .
C59B O5 Na1 110.9(6) . .
C39 B1 C45 107.5(3) . .
C39 B1 C51 111.3(3) . .
C45 B1 C51 111.0(3) . .
C39 B1 C33 113.5(3) . .
C45 B1 C33 108.9(3) . .
C51 B1 C33 104.7(3) . .
C34 C33 C38 120.0 . .
C34 C33 B1 119.0(3) . .
C38 C33 B1 121.0(3) . .
C35 C34 C33 120.0 . .
C36 C35 C34 120.0 . .
C35 C36 C37 120.0 . .
C38 C37 C36 120.0 . .
C37 C38 C33 120.0 . .
C40 C39 C44 114.9(4) . .
C40 C39 B1 125.5(4) . .
C44 C39 B1 119.6(4) . .
C41 C40 C39 122.9(4) . .
C40 C41 C42 120.1(5) . .
C43 C42 C41 118.9(4) . .
C44 C43 C42 120.1(4) . .
C43 C44 C39 123.1(5) . .
C46 C45 C50 115.1(4) . .
C46 C45 B1 124.3(4) . .
C50 C45 B1 120.5(4) . .
C47 C46 C45 123.3(4) . .
C48 C47 C46 120.4(5) . .
C47 C48 C49 118.7(4) . .
C48 C49 C50 120.4(4) . .
C49 C50 C45 122.2(4) . .
C52 C51 C56 113.9(4) . .
C52 C51 B1 125.7(4) . .
C56 C51 B1 120.3(4) . .
C51 C52 C53 123.3(5) . .
C54 C53 C52 120.6(5) . .
C53 C54 C55 118.5(5) . .
C56 C55 C54 120.2(5) . .
C55 C56 C51 123.5(5) . .
O5 C57 C58 109.6(13) . .
C60A C59A O5 115.5(15) . .
O1 Na1 O2 92.55(14) . .
O1 Na1 O3 178.38(16) . .
O2 Na1 O3 86.85(12) . .
O1 Na1 O4 89.59(13) . 5_665
O2 Na1 O4 173.33(17) . 5_665
O3 Na1 O4 90.84(13) . 5_665
O1 Na1 O5 87.85(19) . .
O2 Na1 O5 85.8(2) . .
O3 Na1 O5 93.61(18) . .
O4 Na1 O5 100.6(2) 5_665 .
O1 Na1 O4 82.05(12) . .
O2 Na1 O4 82.28(13) . .
O3 Na1 O4 96.38(13) . .
O4 Na1 O4 91.77(12) 5_665 .
O5 Na1 O4 164.0(2) . .
O1 Na1 Na1 83.63(10) . 5_665
O2 Na1 Na1 123.79(14) . 5_665
O3 Na1 Na1 95.45(12) . 5_665
O4 Na1 Na1 50.20(9) 5_665 5_665
O5 Na1 Na1 149.4(2) . 5_665
O4 Na1 Na1 41.57(8) . 5_665
C60B C59B O5 177.2(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.301(8) .
C1 N2 1.333(8) .
C1 N3 1.386(7) .
C2 O1 1.259(6) .
C2 N3 1.388(7) .
C2 C3 1.401(7) .
C3 N4 1.390(8) .
C3 C4 1.410(10) .
C4 N1 1.334(9) .
C4 N5 1.372(8) .
C5 N5 1.306(11) .
C5 N4 1.394(10) .
C6 N5 1.437(10) .
C6 C8 1.518(11) .
C6 C7 1.529(11) .
C9 N6 1.304(6) .
C9 N7 1.346(7) .
C9 N8 1.380(5) .
C10 O2 1.247(5) .
C10 N8 1.386(6) .
C10 C11 1.412(6) .
C11 C12 1.380(8) .
C11 N9 1.381(8) .
C12 N6 1.342(8) .
C12 N10 1.352(8) .
C13 N9 1.330(10) .
C13 N10 1.339(12) .
C14 C16 1.359(9) .
C14 N10 1.454(10) .
C14 C15 1.5385(10) .
C17 N11 1.323(6) .
C17 N12 1.344(6) .
C17 N13 1.366(5) .
C18 O3 1.241(5) .
C18 N13 1.401(5) .
C18 C19 1.408(6) .
C19 N14 1.384(5) .
C19 C20 1.390(6) .
C20 N11 1.350(6) .
C20 N15 1.353(6) .
C21 N14 1.311(6) .
C21 N15 1.377(7) .
C22 C23 1.375(10) .
C22 C24 1.431(9) .
C22 N15 1.490(7) .
C25 N16 1.323(8) .
C25 N17 1.332(8) .
C25 N18 1.382(6) .
C26 O4 1.261(5) .
C26 N18 1.384(7) .
C26 C27 1.401(7) .
C27 C28 1.386(7) .
C27 N19 1.404(8) .
C28 N16 1.342(8) .
C28 N20 1.384(8) .
C29 N19 1.328(7) .
C29 N20 1.370(9) .
C30 N20 1.474(6) .
C30 C31 1.492(10) .
C30 C32 1.497(12) .
O1 Na1 2.257(4) .
O2 Na1 2.300(4) .
O3 Na1 2.320(3) .
O4 Na1 2.357(4) 5_665
O4 Na1 2.729(4) .
O5 C57 1.301(11) .
O5 C59A 1.49(2) .
O5 C59B 1.806(18) .
O5 Na1 2.609(7) .
B1 C39 1.643(6) .
B1 C45 1.645(6) .
B1 C51 1.651(6) .
B1 C33 1.663(5) .
C33 C34 1.3900 .
C33 C38 1.3900 .
C34 C35 1.3900 .
C35 C36 1.3900 .
C36 C37 1.3900 .
C37 C38 1.3900 .
C39 C40 1.393(6) .
C39 C44 1.413(6) .
C40 C41 1.388(6) .
C41 C42 1.389(7) .
C42 C43 1.383(8) .
C43 C44 1.374(7) .
C45 C46 1.390(6) .
C45 C50 1.405(6) .
C46 C47 1.378(7) .
C47 C48 1.375(8) .
C48 C49 1.381(7) .
C49 C50 1.391(6) .
C51 C52 1.377(6) .
C51 C56 1.412(6) .
C52 C53 1.399(6) .
C53 C54 1.363(8) .
C54 C55 1.378(9) .
C55 C56 1.375(7) .
C57 C58 1.43(2) .
C59A C60A 1.48(2) .
Na1 O4 2.357(4) 5_665
Na1 Na1 3.550(4) 5_665
C59B C60B 1.56(2) .
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
O1 C2 C3 N4 1.9(8) . .
N3 C2 C3 N4 -178.2(4) . .
O1 C2 C3 C4 179.2(4) . .
N3 C2 C3 C4 -1.0(6) . .
N4 C3 C4 N1 177.8(5) . .
C2 C3 C4 N1 0.2(8) . .
N4 C3 C4 N5 -1.0(6) . .
C2 C3 C4 N5 -178.6(4) . .
O2 C10 C11 C12 173.1(5) . .
N8 C10 C11 C12 -4.6(7) . .
O2 C10 C11 N9 -2.1(10) . .
N8 C10 C11 N9 -179.8(6) . .
N9 C11 C12 N6 -177.8(6) . .
C10 C11 C12 N6 6.1(9) . .
N9 C11 C12 N10 0.2(7) . .
C10 C11 C12 N10 -175.8(5) . .
O3 C18 C19 N14 1.1(7) . .
N13 C18 C19 N14 -177.8(4) . .
O3 C18 C19 C20 177.8(4) . .
N13 C18 C19 C20 -1.1(5) . .
N14 C19 C20 N11 179.4(4) . .
C18 C19 C20 N11 2.0(6) . .
N14 C19 C20 N15 0.4(5) . .
C18 C19 C20 N15 -176.9(4) . .
O4 C26 C27 C28 177.0(4) . .
N18 C26 C27 C28 -1.3(6) . .
O4 C26 C27 N19 0.8(8) . .
N18 C26 C27 N19 -177.5(5) . .
C26 C27 C28 N16 0.6(8) . .
N19 C27 C28 N16 177.4(5) . .
C26 C27 C28 N20 -178.0(4) . .
N19 C27 C28 N20 -1.1(6) . .
N2 C1 N1 C4 179.1(5) . .
N3 C1 N1 C4 0.1(7) . .
N5 C4 N1 C1 178.9(5) . .
C3 C4 N1 C1 0.3(8) . .
N1 C1 N3 C2 -1.1(7) . .
N2 C1 N3 C2 179.9(4) . .
O1 C2 N3 C1 -178.7(4) . .
C3 C2 N3 C1 1.4(6) . .
C2 C3 N4 C5 177.6(5) . .
C4 C3 N4 C5 0.3(5) . .
N5 C5 N4 C3 0.5(7) . .
N4 C5 N5 C4 -1.2(7) . .
N4 C5 N5 C6 -177.0(5) . .
N1 C4 N5 C5 -177.6(5) . .
C3 C4 N5 C5 1.2(6) . .
N1 C4 N5 C6 -2.0(9) . .
C3 C4 N5 C6 176.8(6) . .
C8 C6 N5 C5 6.4(10) . .
C7 C6 N5 C5 -119.1(9) . .
C8 C6 N5 C4 -168.5(6) . .
C7 C6 N5 C4 66.0(10) . .
N7 C9 N6 C12 176.9(5) . .
N8 C9 N6 C12 -2.2(7) . .
N10 C12 N6 C9 179.8(6) . .
C11 C12 N6 C9 -2.4(9) . .
N6 C9 N8 C10 3.1(8) . .
N7 C9 N8 C10 -176.1(4) . .
O2 C10 N8 C9 -177.2(4) . .
C11 C10 N8 C9 0.7(7) . .
N10 C13 N9 C11 2.1(10) . .
C12 C11 N9 C13 -1.3(8) . .
C10 C11 N9 C13 174.1(7) . .
N9 C13 N10 C12 -2.0(11) . .
N9 C13 N10 C14 -168.9(7) . .
N6 C12 N10 C13 179.1(7) . .
C11 C12 N10 C13 1.0(8) . .
N6 C12 N10 C14 -14.8(11) . .
C11 C12 N10 C14 167.1(7) . .
C16 C14 N10 C13 79.7(13) . .
C15 C14 N10 C13 -97.8(11) . .
C16 C14 N10 C12 -83.9(12) . .
C15 C14 N10 C12 98.6(11) . .
N12 C17 N11 C20 179.1(4) . .
N13 C17 N11 C20 -2.3(6) . .
N15 C20 N11 C17 178.5(4) . .
C19 C20 N11 C17 -0.3(6) . .
N11 C17 N13 C18 3.3(6) . .
N12 C17 N13 C18 -178.0(4) . .
O3 C18 N13 C17 179.7(4) . .
C19 C18 N13 C17 -1.3(5) . .
N15 C21 N14 C19 -0.1(5) . .
C20 C19 N14 C21 -0.2(5) . .
C18 C19 N14 C21 176.7(4) . .
N11 C20 N15 C21 -179.4(4) . .
C19 C20 N15 C21 -0.5(5) . .
N11 C20 N15 C22 -3.2(7) . .
C19 C20 N15 C22 175.8(4) . .
N14 C21 N15 C20 0.4(6) . .
N14 C21 N15 C22 -175.7(5) . .
C23 C22 N15 C20 112.2(10) . .
C24 C22 N15 C20 -99.7(7) . .
C23 C22 N15 C21 -72.4(11) . .
C24 C22 N15 C21 75.7(8) . .
N17 C25 N16 C28 179.9(4) . .
N18 C25 N16 C28 0.5(6) . .
N20 C28 N16 C25 178.2(4) . .
C27 C28 N16 C25 -0.1(7) . .
N16 C25 N18 C26 -1.6(7) . .
N17 C25 N18 C26 179.0(4) . .
O4 C26 N18 C25 -176.7(4) . .
C27 C26 N18 C25 1.9(6) . .
N20 C29 N19 C27 1.1(6) . .
C28 C27 N19 C29 0.1(6) . .
C26 C27 N19 C29 176.5(5) . .
N19 C29 N20 C28 -1.8(7) . .
N19 C29 N20 C30 -178.4(5) . .
N16 C28 N20 C29 -176.9(5) . .
C27 C28 N20 C29 1.7(5) . .
N16 C28 N20 C30 -0.3(8) . .
C27 C28 N20 C30 178.3(5) . .
C31 C30 N20 C29 90.4(11) . .
C32 C30 N20 C29 -38.9(8) . .
C31 C30 N20 C28 -85.6(10) . .
C32 C30 N20 C28 145.2(7) . .
N3 C2 O1 Na1 -2.2(6) . .
C3 C2 O1 Na1 177.7(3) . .
N8 C10 O2 Na1 17.0(8) . .
C11 C10 O2 Na1 -160.5(4) . .
N13 C18 O3 Na1 21.6(5) . .
C19 C18 O3 Na1 -157.2(3) . .
N18 C26 O4 Na1 -20.3(6) . 5_665
C27 C26 O4 Na1 161.4(4) . 5_665
N18 C26 O4 Na1 78.8(4) . .
C27 C26 O4 Na1 -99.5(5) . .
C39 B1 C33 C34 157.5(3) . .
C45 B1 C33 C34 -82.8(4) . .
C51 B1 C33 C34 36.0(4) . .
C39 B1 C33 C38 -25.8(5) . .
C45 B1 C33 C38 93.9(4) . .
C51 B1 C33 C38 -147.4(3) . .
C38 C33 C34 C35 0.0 . .
B1 C33 C34 C35 176.7(4) . .
C33 C34 C35 C36 0.0 . .
C34 C35 C36 C37 0.0 . .
C35 C36 C37 C38 0.0 . .
C36 C37 C38 C33 0.0 . .
C34 C33 C38 C37 0.0 . .
B1 C33 C38 C37 -176.6(4) . .
C45 B1 C39 C40 136.0(4) . .
C51 B1 C39 C40 14.2(6) . .
C33 B1 C39 C40 -103.5(5) . .
C45 B1 C39 C44 -43.2(5) . .
C51 B1 C39 C44 -165.0(4) . .
C33 B1 C39 C44 77.2(5) . .
C44 C39 C40 C41 -2.1(6) . .
B1 C39 C40 C41 178.6(4) . .
C39 C40 C41 C42 0.5(7) . .
C40 C41 C42 C43 1.3(8) . .
C41 C42 C43 C44 -1.3(8) . .
C42 C43 C44 C39 -0.4(8) . .
C40 C39 C44 C43 2.1(6) . .
B1 C39 C44 C43 -178.6(4) . .
C39 B1 C45 C46 128.0(4) . .
C51 B1 C45 C46 -110.0(4) . .
C33 B1 C45 C46 4.7(5) . .
C39 B1 C45 C50 -49.4(5) . .
C51 B1 C45 C50 72.6(5) . .
C33 B1 C45 C50 -172.7(4) . .
C50 C45 C46 C47 -0.6(6) . .
B1 C45 C46 C47 -178.2(4) . .
C45 C46 C47 C48 0.3(7) . .
C46 C47 C48 C49 0.4(7) . .
C47 C48 C49 C50 -0.8(6) . .
C48 C49 C50 C45 0.4(6) . .
C46 C45 C50 C49 0.3(6) . .
B1 C45 C50 C49 177.9(4) . .
C39 B1 C51 C52 112.2(5) . .
C45 B1 C51 C52 -7.5(6) . .
C33 B1 C51 C52 -124.8(5) . .
C39 B1 C51 C56 -70.3(5) . .
C45 B1 C51 C56 170.0(4) . .
C33 B1 C51 C56 52.7(5) . .
C56 C51 C52 C53 -0.8(7) . .
B1 C51 C52 C53 176.8(5) . .
C51 C52 C53 C54 0.8(9) . .
C52 C53 C54 C55 -0.3(9) . .
C53 C54 C55 C56 -0.2(9) . .
C54 C55 C56 C51 0.2(9) . .
C52 C51 C56 C55 0.3(7) . .
B1 C51 C56 C55 -177.5(5) . .
C59A O5 C57 C58 74.0(14) . .
C59B O5 C57 C58 38.0(19) . .
Na1 O5 C57 C58 -160.7(10) . .
C57 O5 C59A C60A -159.0(13) . .
C59B O5 C59A C60A -10.4(11) . .
Na1 O5 C59A C60A 82.8(15) . .
C2 O1 Na1 O2 2.6(4) . .
C2 O1 Na1 O3 -66(5) . .
C2 O1 Na1 O4 -171.0(4) . 5_665
C2 O1 Na1 O5 88.4(4) . .
C2 O1 Na1 O4 -79.2(4) . .
C2 O1 Na1 Na1 -121.1(4) . 5_665
C10 O2 Na1 O1 163.9(5) . .
C10 O2 Na1 O3 -17.6(5) . .
C10 O2 Na1 O4 -87.5(13) . 5_665
C10 O2 Na1 O5 76.2(5) . .
C10 O2 Na1 O4 -114.5(5) . .
C10 O2 Na1 Na1 -112.1(5) . 5_665
C18 O3 Na1 O1 -131(5) . .
C18 O3 Na1 O2 160.7(3) . .
C18 O3 Na1 O4 -25.5(3) . 5_665
C18 O3 Na1 O5 75.1(4) . .
C18 O3 Na1 O4 -117.4(3) . .
C18 O3 Na1 Na1 -75.6(3) . 5_665
C57 O5 Na1 O1 132.3(7) . .
C59A O5 Na1 O1 -110.4(10) . .
C59B O5 Na1 O1 -60.3(6) . .
C57 O5 Na1 O2 -135.0(7) . .
C59A O5 Na1 O2 -17.7(10) . .
C59B O5 Na1 O2 32.4(6) . .
C57 O5 Na1 O3 -48.4(7) . .
C59A O5 Na1 O3 68.9(10) . .
C59B O5 Na1 O3 119.0(6) . .
C57 O5 Na1 O4 43.1(7) . 5_665
C59A O5 Na1 O4 160.4(10) . 5_665
C59B O5 Na1 O4 -149.5(6) . 5_665
C57 O5 Na1 O4 -177.0(7) . .
C59A O5 Na1 O4 -59.7(12) . .
C59B O5 Na1 O4 -9.6(10) . .
C57 O5 Na1 Na1 58.7(8) . 5_665
C59A O5 Na1 Na1 176.0(9) . 5_665
C59B O5 Na1 Na1 -133.9(7) . 5_665
C26 O4 Na1 O1 136.9(3) . .
Na1 O4 Na1 O1 -89.34(13) 5_665 .
C26 O4 Na1 O2 43.2(3) . .
Na1 O4 Na1 O2 176.97(15) 5_665 .
C26 O4 Na1 O3 -42.8(3) . .
Na1 O4 Na1 O3 91.04(13) 5_665 .
C26 O4 Na1 O4 -133.8(4) . 5_665
Na1 O4 Na1 O4 0.0 5_665 5_665
C26 O4 Na1 O5 85.5(7) . .
Na1 O4 Na1 O5 -140.7(6) 5_665 .
C26 O4 Na1 Na1 -133.8(4) . 5_665
C57 O5 C59B C60B 124(26) . .
C59A O5 C59B C60B 72(26) . .
Na1 O5 C59B C60B -37(27) . .
