#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:08:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178770 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/24/4102478.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_4102478
loop_
_publ_author_name
'Qiang Zhang'
'Ming Cheng'
'Xiaoyu Hu'
'Bo-Gang Li'
'Jian-Xin Ji'
_publ_section_title
;
 Gold-Catalyzed Three-Component Tandem Process: An Efficient and Facile
 Assembly of Complex Butenolides from Alkynes, Amines, and Glyoxylic Acid
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7256
_journal_page_last               7257
_journal_paper_doi               10.1021/ja101804p
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C80 H78 N4 Na2 O12, 2(C3 H6 O)'
_chemical_formula_sum            'C86 H90 N4 Na2 O14'
_chemical_formula_weight         1449.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.21(3)
_cell_angle_beta                 100.13(3)
_cell_angle_gamma                110.94(3)
_cell_formula_units_Z            1
_cell_length_a                   9.974(2)
_cell_length_b                   13.917(3)
_cell_length_c                   15.741(3)
_cell_measurement_reflns_used    11329
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1973.8(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    XP
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15224
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count image
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0418
_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)+(0.0687P)²+0.2488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                4431
_reflns_number_total             6762
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja101804p_si_001.cif
_cod_data_source_block           shx97
_cod_database_code               4102478
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Na Na 0.26716(9) 0.56216(7) 0.01961(6) 0.0621(3) Uani 1 1 d .
C1 C -0.2786(3) 0.0296(3) 0.0732(2) 0.0979(10) Uani 1 1 d .
H1A H -0.2688 0.0407 0.0170 0.118 Uiso 1 1 calc R
C2 C -0.3827(4) -0.0629(3) 0.0833(3) 0.1195(13) Uani 1 1 d .
H2A H -0.4431 -0.1128 0.0341 0.143 Uiso 1 1 calc R
C3 C -0.3970(4) -0.0811(3) 0.1642(3) 0.1111(13) Uani 1 1 d .
H3A H -0.4664 -0.1437 0.1710 0.133 Uiso 1 1 calc R
C4 C -0.3106(4) -0.0084(3) 0.2354(3) 0.1016(11) Uani 1 1 d .
H4A H -0.3211 -0.0206 0.2912 0.122 Uiso 1 1 calc R
C5 C -0.2061(3) 0.0848(2) 0.22567(18) 0.0765(7) Uani 1 1 d .
H5A H -0.1463 0.1342 0.2752 0.092 Uiso 1 1 calc R
C6 C -0.1899(2) 0.1049(2) 0.14406(16) 0.0611(6) Uani 1 1 d .
C7 C 0.3275(2) 0.30553(18) 0.10837(16) 0.0644(6) Uani 1 1 d .
H7A H 0.2656 0.3395 0.0897 0.077 Uiso 1 1 calc R
C8 C 0.4791(3) 0.3598(2) 0.12824(19) 0.0822(8) Uani 1 1 d .
H8A H 0.5182 0.4295 0.1223 0.099 Uiso 1 1 calc R
C9 C 0.5713(3) 0.3111(3) 0.15663(19) 0.0881(9) Uani 1 1 d .
H9A H 0.6730 0.3475 0.1699 0.106 Uiso 1 1 calc R
C10 C 0.5137(3) 0.2094(3) 0.1654(2) 0.0871(9) Uani 1 1 d .
H10A H 0.5762 0.1764 0.1854 0.104 Uiso 1 1 calc R
C11 C 0.3626(3) 0.1544(2) 0.14460(16) 0.0695(7) Uani 1 1 d .
H11A H 0.3246 0.0845 0.1501 0.083 Uiso 1 1 calc R
C12 C 0.2675(2) 0.20185(16) 0.11591(13) 0.0505(5) Uani 1 1 d .
C13 C -0.1864(2) 0.2152(2) -0.44609(16) 0.0661(6) Uani 1 1 d .
H13A H -0.1755 0.1643 -0.4150 0.079 Uiso 1 1 calc R
C14 C -0.2521(3) 0.1874(3) -0.53481(19) 0.0881(8) Uani 1 1 d .
H14A H -0.2847 0.1180 -0.5628 0.106 Uiso 1 1 calc R
C15 C -0.2696(3) 0.2602(3) -0.5816(2) 0.0991(10) Uani 1 1 d .
H15A H -0.3154 0.2408 -0.6411 0.119 Uiso 1 1 calc R
C16 C -0.2197(4) 0.3614(3) -0.5409(2) 0.1007(10) Uani 1 1 d .
H16A H -0.2298 0.4118 -0.5729 0.121 Uiso 1 1 calc R
C17 C -0.1535(3) 0.3906(2) -0.45165(17) 0.0770(7) Uani 1 1 d .
H17A H -0.1203 0.4603 -0.4245 0.092 Uiso 1 1 calc R
C18 C -0.1366(2) 0.31782(18) -0.40311(14) 0.0514(5) Uani 1 1 d .
C19 C 0.2111(3) 0.2130(2) -0.38659(17) 0.0705(7) Uani 1 1 d .
H19A H 0.1089 0.1805 -0.4048 0.085 Uiso 1 1 calc R
C20 C 0.2988(4) 0.1614(3) -0.4107(2) 0.0937(10) Uani 1 1 d .
H20A H 0.2549 0.0949 -0.4455 0.112 Uiso 1 1 calc R
C21 C 0.4484(5) 0.2075(4) -0.3837(3) 0.1187(14) Uani 1 1 d .
H21A H 0.5070 0.1730 -0.4001 0.142 Uiso 1 1 calc R
C22 C 0.5111(4) 0.3042(5) -0.3327(3) 0.1387(16) Uani 1 1 d .
H22A H 0.6132 0.3353 -0.3134 0.166 Uiso 1 1 calc R
C23 C 0.4262(3) 0.3573(3) -0.3088(2) 0.0965(10) Uani 1 1 d .
H23A H 0.4714 0.4239 -0.2742 0.116 Uiso 1 1 calc R
C24 C 0.2745(2) 0.3120(2) -0.33589(15) 0.0580(6) Uani 1 1 d .
C25 C -0.2668(2) 0.08515(19) -0.25977(16) 0.0636(6) Uani 1 1 d .
H25A H -0.3158 0.1223 -0.2347 0.076 Uiso 1 1 calc R
C26 C -0.3461(3) -0.0033(2) -0.32327(19) 0.0836(8) Uani 1 1 d .
H26A H -0.4480 -0.0248 -0.3411 0.100 Uiso 1 1 calc R
C27 C -0.2770(4) -0.0596(2) -0.36016(19) 0.0871(9) Uani 1 1 d .
H27A H -0.3311 -0.1197 -0.4025 0.105 Uiso 1 1 calc R
C28 C -0.1263(4) -0.0267(2) -0.33400(19) 0.0852(8) Uani 1 1 d .
H28A H -0.0783 -0.0644 -0.3592 0.102 Uiso 1 1 calc R
C29 C -0.0455(3) 0.06185(18) -0.27071(16) 0.0650(6) Uani 1 1 d .
H29A H 0.0564 0.0830 -0.2533 0.078 Uiso 1 1 calc R
C30 C -0.1149(2) 0.11921(15) -0.23309(13) 0.0471(5) Uani 1 1 d .
C31 C -0.0773(3) 0.2073(2) 0.13368(15) 0.0679(6) Uani 1 1 d .
H31A H -0.1280 0.2519 0.1147 0.082 Uiso 1 1 calc R
H31B H -0.0109 0.2424 0.1904 0.082 Uiso 1 1 calc R
C32 C 0.1039(2) 0.13830(19) 0.09361(16) 0.0651(6) Uani 1 1 d .
H32A H 0.0819 0.0822 0.0446 0.078 Uiso 1 1 calc R
H32B H 0.0788 0.1062 0.1434 0.078 Uiso 1 1 calc R
C33 C -0.0679(2) 0.34826(17) -0.30605(13) 0.0513(5) Uani 1 1 d .
H33A H -0.0299 0.4238 -0.2887 0.062 Uiso 1 1 calc R
H33B H -0.1423 0.3180 -0.2738 0.062 Uiso 1 1 calc R
C34 C 0.1812(2) 0.37249(17) -0.31573(15) 0.0552(5) Uani 1 1 d .
H34A H 0.2418 0.4344 -0.2716 0.066 Uiso 1 1 calc R
H34B H 0.1474 0.3954 -0.3684 0.066 Uiso 1 1 calc R
C35 C -0.0190(2) 0.20876(15) -0.01398(13) 0.0444(5) Uani 1 1 d .
C36 C -0.1220(2) 0.25836(15) -0.04819(13) 0.0454(5) Uani 1 1 d .
C37 C -0.02469(19) 0.21499(15) -0.16208(13) 0.0413(4) Uani 1 1 d .
C38 C 0.0383(2) 0.18594(15) -0.08013(13) 0.0458(5) Uani 1 1 d .
H38A H 0.1083 0.1559 -0.0758 0.055 Uiso 1 1 calc R
C39 C 0.09654(18) 0.29994(15) -0.19348(12) 0.0412(4) Uani 1 1 d .
H39A H 0.1758 0.2739 -0.1930 0.049 Uiso 1 1 calc R
C40 C 0.1652(2) 0.40221(15) -0.12394(13) 0.0447(5) Uani 1 1 d .
C41 C 0.2588(4) 0.3760(3) 0.3566(2) 0.0971(10) Uani 1 1 d .
C42 C 0.4038(6) 0.3688(5) 0.3648(4) 0.187(2) Uani 1 1 d .
H42A H 0.4501 0.4008 0.3209 0.280 Uiso 1 1 calc R
H42B H 0.3915 0.2965 0.3569 0.280 Uiso 1 1 calc R
H42C H 0.4646 0.4043 0.4221 0.280 Uiso 1 1 calc R
C43 C 0.1720(7) 0.3334(4) 0.4184(4) 0.171(2) Uani 1 1 d .
H43A H 0.0787 0.3403 0.4042 0.257 Uiso 1 1 calc R
H43B H 0.2238 0.3709 0.4769 0.257 Uiso 1 1 calc R
H43C H 0.1559 0.2607 0.4151 0.257 Uiso 1 1 calc R
N1 N 0.00910(19) 0.19470(15) 0.07118(12) 0.0602(5) Uani 1 1 d .
N2 N 0.05307(15) 0.31140(12) -0.28399(10) 0.0434(4) Uani 1 1 d .
O1 O -0.19622(17) 0.29350(13) -0.01242(10) 0.0644(4) Uani 1 1 d .
O2 O -0.12513(13) 0.25971(10) -0.13397(9) 0.0452(3) Uani 1 1 d .
O3 O 0.27985(15) 0.41552(11) -0.06895(10) 0.0599(4) Uani 1 1 d .
O4 O 0.10636(16) 0.46722(12) -0.12562(10) 0.0655(4) Uani 1 1 d .
O5 O 0.2140(4) 0.4143(2) 0.30005(18) 0.1408(10) Uani 1 1 d .
O6 O 0.5070(2) 0.65430(17) 0.08958(16) 0.1089(8) Uani 1 1 d .
O7 O 0.1528(2) 0.49923(16) 0.12967(13) 0.0875(6) Uani 1 1 d .
H6B H 0.5300 0.7013 0.0571 0.131 Uiso 1 1 d .
H6C H 0.5702 0.6269 0.0893 0.131 Uiso 1 1 d .
H7B H 0.1693 0.4708 0.1739 0.131 Uiso 1 1 d .
H7C H 0.0812 0.5162 0.1351 0.131 Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
O6 Na O7 104.47(9) . .
O6 Na O1 97.21(8) . 2_565
O7 Na O1 97.81(7) . 2_565
O6 Na O3 102.34(7) . .
O7 Na O3 107.06(8) . .
O1 Na O3 143.06(7) 2_565 .
O6 Na O4 142.39(9) . .
O7 Na O4 109.97(8) . .
O1 Na O4 92.75(7) 2_565 .
O3 Na O4 53.45(5) . .
O6 Na C40 126.08(8) . .
O7 Na C40 107.98(8) . .
O1 Na C40 119.12(7) 2_565 .
O3 Na C40 26.92(5) . .
O4 Na C40 26.81(5) . .
O6 Na H6B 19.5 . .
O7 Na H6B 120.8 . .
O1 Na H6B 84.3 2_565 .
O3 Na H6B 104.8 . .
O4 Na H6B 129.1 . .
C40 Na H6B 122.2 . .
C6 C1 C2 121.3(3) . .
C6 C1 H1A 119.4 . .
C2 C1 H1A 119.4 . .
C3 C2 C1 120.2(4) . .
C3 C2 H2A 119.9 . .
C1 C2 H2A 119.9 . .
C4 C3 C2 119.9(3) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
C3 C4 C5 120.2(3) . .
C3 C4 H4A 119.9 . .
C5 C4 H4A 119.9 . .
C6 C5 C4 120.8(3) . .
C6 C5 H5A 119.6 . .
C4 C5 H5A 119.6 . .
C1 C6 C5 117.6(3) . .
C1 C6 C31 121.7(2) . .
C5 C6 C31 120.7(2) . .
C12 C7 C8 120.8(2) . .
C12 C7 H7A 119.6 . .
C8 C7 H7A 119.6 . .
C9 C8 C7 120.2(3) . .
C9 C8 H8A 119.9 . .
C7 C8 H8A 119.9 . .
C10 C9 C8 119.7(2) . .
C10 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
C9 C10 C11 120.4(2) . .
C9 C10 H10A 119.8 . .
C11 C10 H10A 119.8 . .
C12 C11 C10 120.9(3) . .
C12 C11 H11A 119.5 . .
C10 C11 H11A 119.5 . .
C7 C12 C11 118.0(2) . .
C7 C12 C32 123.16(18) . .
C11 C12 C32 118.8(2) . .
C14 C13 C18 120.7(3) . .
C14 C13 H13A 119.6 . .
C18 C13 H13A 119.6 . .
C15 C14 C13 120.7(3) . .
C15 C14 H14A 119.6 . .
C13 C14 H14A 119.6 . .
C16 C15 C14 119.4(3) . .
C16 C15 H15A 120.3 . .
C14 C15 H15A 120.3 . .
C15 C16 C17 120.5(3) . .
C15 C16 H16A 119.7 . .
C17 C16 H16A 119.7 . .
C18 C17 C16 120.8(3) . .
C18 C17 H17A 119.6 . .
C16 C17 H17A 119.6 . .
C17 C18 C13 117.8(2) . .
C17 C18 C33 121.2(2) . .
C13 C18 C33 121.01(19) . .
C24 C19 C20 120.4(3) . .
C24 C19 H19A 119.8 . .
C20 C19 H19A 119.8 . .
C21 C20 C19 120.5(3) . .
C21 C20 H20A 119.8 . .
C19 C20 H20A 119.8 . .
C22 C21 C20 119.3(3) . .
C22 C21 H21A 120.4 . .
C20 C21 H21A 120.4 . .
C21 C22 C23 121.2(3) . .
C21 C22 H22A 119.4 . .
C23 C22 H22A 119.4 . .
C24 C23 C22 120.3(4) . .
C24 C23 H23A 119.9 . .
C22 C23 H23A 119.9 . .
C19 C24 C23 118.3(2) . .
C19 C24 C34 120.9(2) . .
C23 C24 C34 120.7(2) . .
C26 C25 C30 120.5(2) . .
C26 C25 H25A 119.7 . .
C30 C25 H25A 119.7 . .
C27 C26 C25 120.8(3) . .
C27 C26 H26A 119.6 . .
C25 C26 H26A 119.6 . .
C26 C27 C28 119.2(3) . .
C26 C27 H27A 120.4 . .
C28 C27 H27A 120.4 . .
C27 C28 C29 120.7(3) . .
C27 C28 H28A 119.6 . .
C29 C28 H28A 119.6 . .
C28 C29 C30 120.4(2) . .
C28 C29 H29A 119.8 . .
C30 C29 H29A 119.8 . .
C29 C30 C25 118.5(2) . .
C29 C30 C37 119.67(17) . .
C25 C30 C37 121.85(18) . .
N1 C31 C6 113.5(2) . .
N1 C31 H31A 108.9 . .
C6 C31 H31A 108.9 . .
N1 C31 H31B 108.9 . .
C6 C31 H31B 108.9 . .
H31A C31 H31B 107.7 . .
N1 C32 C12 116.26(18) . .
N1 C32 H32A 108.2 . .
C12 C32 H32A 108.2 . .
N1 C32 H32B 108.2 . .
C12 C32 H32B 108.2 . .
H32A C32 H32B 107.4 . .
N2 C33 C18 110.75(16) . .
N2 C33 H33A 109.5 . .
C18 C33 H33A 109.5 . .
N2 C33 H33B 109.5 . .
C18 C33 H33B 109.5 . .
H33A C33 H33B 108.1 . .
N2 C34 C24 113.18(18) . .
N2 C34 H34A 108.9 . .
C24 C34 H34A 108.9 . .
N2 C34 H34B 108.9 . .
C24 C34 H34B 108.9 . .
H34A C34 H34B 107.8 . .
C38 C35 N1 129.45(18) . .
C38 C35 C36 106.92(17) . .
N1 C35 C36 123.61(18) . .
O1 C36 O2 120.34(17) . .
O1 C36 C35 131.0(2) . .
O2 C36 C35 108.68(16) . .
O2 C37 C38 102.83(15) . .
O2 C37 C30 108.10(14) . .
C38 C37 C30 111.60(16) . .
O2 C37 C39 109.14(14) . .
C38 C37 C39 111.54(15) . .
C30 C37 C39 113.05(16) . .
C35 C38 C37 111.12(16) . .
C35 C38 H38A 124.4 . .
C37 C38 H38A 124.4 . .
N2 C39 C40 116.09(16) . .
N2 C39 C37 114.46(15) . .
C40 C39 C37 110.12(15) . .
N2 C39 H39A 105.0 . .
C40 C39 H39A 105.0 . .
C37 C39 H39A 105.0 . .
O4 C40 O3 123.11(19) . .
O4 C40 C39 119.53(16) . .
O3 C40 C39 117.35(17) . .
O4 C40 Na 63.64(11) . .
O3 C40 Na 60.51(11) . .
C39 C40 Na 170.00(13) . .
O5 C41 C43 121.4(4) . .
O5 C41 C42 120.6(4) . .
C43 C41 C42 118.0(4) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C35 N1 C32 117.46(19) . .
C35 N1 C31 124.09(18) . .
C32 N1 C31 116.45(19) . .
C39 N2 C34 111.25(15) . .
C39 N2 C33 117.86(15) . .
C34 N2 C33 110.85(16) . .
C36 O1 Na 135.69(14) . 2_565
C36 O2 C37 110.42(14) . .
C40 O3 Na 92.57(12) . .
C40 O4 Na 89.55(12) . .
Na O6 H6B 99.5 . .
Na O6 H6C 120.6 . .
H6B O6 H6C 104.4 . .
Na O7 H7B 138.3 . .
Na O7 H7C 115.0 . .
H7B O7 H7C 105.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na O6 2.271(2) .
Na O7 2.319(2) .
Na O1 2.3634(18) 2_565
Na O3 2.3990(18) .
Na O4 2.467(2) .
Na C40 2.753(2) .
Na H6B 2.5595 .
C1 C6 1.365(4) .
C1 C2 1.381(4) .
C1 H1A 0.9300 .
C2 C3 1.347(5) .
C2 H2A 0.9300 .
C3 C4 1.346(5) .
C3 H3A 0.9300 .
C4 C5 1.387(4) .
C4 H4A 0.9300 .
C5 C6 1.369(3) .
C5 H5A 0.9300 .
C6 C31 1.513(3) .
C7 C12 1.378(3) .
C7 C8 1.386(3) .
C7 H7A 0.9300 .
C8 C9 1.369(4) .
C8 H8A 0.9300 .
C9 C10 1.357(4) .
C9 H9A 0.9300 .
C10 C11 1.382(4) .
C10 H10A 0.9300 .
C11 C12 1.379(3) .
C11 H11A 0.9300 .
C12 C32 1.505(3) .
C13 C14 1.382(4) .
C13 C18 1.382(3) .
C13 H13A 0.9300 .
C14 C15 1.358(4) .
C14 H14A 0.9300 .
C15 C16 1.354(5) .
C15 H15A 0.9300 .
C16 C17 1.391(4) .
C16 H16A 0.9300 .
C17 C18 1.372(3) .
C17 H17A 0.9300 .
C18 C33 1.506(3) .
C19 C24 1.377(3) .
C19 C20 1.390(4) .
C19 H19A 0.9300 .
C20 C21 1.362(5) .
C20 H20A 0.9300 .
C21 C22 1.354(6) .
C21 H21A 0.9300 .
C22 C23 1.380(5) .
C22 H22A 0.9300 .
C23 C24 1.378(3) .
C23 H23A 0.9300 .
C24 C34 1.511(3) .
C25 C26 1.379(4) .
C25 C30 1.384(3) .
C25 H25A 0.9300 .
C26 C27 1.362(4) .
C26 H26A 0.9300 .
C27 C28 1.374(4) .
C27 H27A 0.9300 .
C28 C29 1.379(4) .
C28 H28A 0.9300 .
C29 C30 1.380(3) .
C29 H29A 0.9300 .
C30 C37 1.518(3) .
C31 N1 1.452(3) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 N1 1.452(3) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 N2 1.474(2) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 N2 1.465(3) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C38 1.334(3) .
C35 N1 1.370(3) .
C35 C36 1.488(3) .
C36 O1 1.204(2) .
C36 O2 1.347(2) .
C37 O2 1.459(2) .
C37 C38 1.494(3) .
C37 C39 1.555(3) .
C38 H38A 0.9300 .
C39 N2 1.458(2) .
C39 C40 1.548(3) .
C39 H39A 0.9800 .
C40 O4 1.242(2) .
C40 O3 1.248(2) .
C41 O5 1.187(4) .
C41 C43 1.450(5) .
C41 C42 1.470(6) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
O1 Na 2.3634(18) 2_565
O6 H6B 0.8650 .
O6 H6C 0.8458 .
O7 H7B 0.8566 .
O7 H7C 0.8433 .
