#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:40:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301839 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/13/4331360.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_4331360
loop_
_publ_author_name
'Jinjin Zhang'
'Chunli Jian'
'Yuan Gao'
'Lei Wang'
'Ning Tang'
'Jincai Wu'
_publ_section_title
;
 Synthesis and Characterization of Multi-Alkali-Metal Tetraphenolates and
 Application in Ring-Opening Polymerization of Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13380
_journal_page_last               13389
_journal_paper_doi               10.1021/ic302193y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C98 H156 Cl4 Na2 O12'
_chemical_formula_weight         1714.01
_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                 102.395(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.1333(9)
_cell_length_b                   12.6759(4)
_cell_length_c                   32.1125(12)
_cell_measurement_reflns_used    4107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2035
_cell_measurement_theta_min      3.1119
_cell_volume                     10389.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            17929
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65998
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       block
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.4400
_exptl_crystal_size_mid          0.3400
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00015(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0793
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2231
_reflns_number_gt                4826
_reflns_number_total             8562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302193y_si_001_2.cif
_cod_data_source_block           p-2na
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4331360
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
Na1 Na 0.12216(4) 0.07947(10) 0.11860(4) 0.0735(4) Uani 1 1 d .
Cl1 Cl 0.44834(13) 0.9933(3) 0.17780(12) 0.2680(13) Uani 1 1 d .
Cl2 Cl 0.38079(10) 0.8573(2) 0.21363(9) 0.2258(11) Uani 1 1 d .
O1 O 0.22805(7) -0.10549(14) 0.09290(6) 0.0571(5) Uani 1 1 d .
H1A H 0.2208 -0.0480 0.1019 0.086 Uiso 1 1 calc R
O2 O 0.20835(6) 0.04810(15) 0.13727(5) 0.0535(5) Uani 1 1 d .
O3 O 0.12153(11) 0.2716(2) 0.11997(10) 0.1092(9) Uani 1 1 d .
O4 O 0.04715(11) 0.1077(3) 0.15089(10) 0.1165(10) Uani 1 1 d .
O6 O 0.09278(13) 0.0830(3) 0.04373(9) 0.1181(10) Uani 1 1 d .
O5 O 0.09761(13) -0.0982(2) 0.12373(13) 0.1261(11) Uani 1 1 d G
C41 C 0.1310(2) -0.1724(4) 0.1493(2) 0.239(5) Uani 1 1 d G
H41A H 0.1646 -0.1748 0.1411 0.287 Uiso 1 1 calc R
H41B H 0.1369 -0.1523 0.1791 0.287 Uiso 1 1 calc R
C42 C 0.1064(3) -0.2727(3) 0.1432(3) 0.319(8) Uani 1 1 d G
H42A H 0.1284 -0.3223 0.1321 0.383 Uiso 1 1 calc R
H42B H 0.1007 -0.2997 0.1701 0.383 Uiso 1 1 calc R
C43 C 0.0578(3) -0.2605(4) 0.1138(3) 0.235(4) Uani 1 1 d G
H43A H 0.0570 -0.3043 0.0889 0.283 Uiso 1 1 calc R
H43B H 0.0292 -0.2817 0.1269 0.283 Uiso 1 1 calc R
C44 C 0.05232(19) -0.1526(4) 0.1018(2) 0.468(16) Uani 1 1 d G
H44A H 0.0212 -0.1232 0.1092 0.561 Uiso 1 1 calc R
H44B H 0.0490 -0.1457 0.0712 0.561 Uiso 1 1 calc R
C1 C 0.27276(9) -0.09706(19) 0.07818(7) 0.0439(6) Uani 1 1 d .
C2 C 0.30077(9) -0.18944(19) 0.07230(7) 0.0458(6) Uani 1 1 d .
C3 C 0.34750(10) -0.1771(2) 0.05857(8) 0.0521(6) Uani 1 1 d .
H3 H 0.3667 -0.2371 0.0553 0.063 Uiso 1 1 calc R
C4 C 0.36689(9) -0.0789(2) 0.04945(8) 0.0486(6) Uani 1 1 d .
C5 C 0.33752(9) 0.0086(2) 0.05439(8) 0.0480(6) Uani 1 1 d .
H5 H 0.3497 0.0746 0.0485 0.058 Uiso 1 1 calc R
C6 C 0.29091(8) 0.00251(18) 0.06764(7) 0.0397(5) Uani 1 1 d .
C7 C 0.25939(9) 0.10215(19) 0.07211(7) 0.0391(5) Uani 1 1 d .
H7 H 0.2235(10) 0.0823(19) 0.0680(8) 0.047 Uiso 1 1 d .
C8 C 0.27732(9) 0.14541(19) 0.11757(7) 0.0426(6) Uani 1 1 d .
C9 C 0.32081(9) 0.2082(2) 0.12845(7) 0.0474(6) Uani 1 1 d .
H9 H 0.3385 0.2275 0.1074 0.057 Uiso 1 1 calc R
C10 C 0.33958(10) 0.2442(2) 0.16992(8) 0.0533(7) Uani 1 1 d .
C11 C 0.31273(10) 0.2081(2) 0.20075(8) 0.0560(7) Uani 1 1 d .
H11 H 0.3244 0.2305 0.2288 0.067 Uiso 1 1 calc R
C12 C 0.27018(10) 0.1412(2) 0.19180(8) 0.0509(6) Uani 1 1 d .
C13 C 0.25027(9) 0.1092(2) 0.14873(7) 0.0454(6) Uani 1 1 d .
C14 C 0.25183(9) 0.1436(2) -0.00563(7) 0.0468(6) Uani 1 1 d .
H14 H 0.2530 0.0713 -0.0102 0.056 Uiso 1 1 calc R
C15 C 0.25717(8) 0.18016(18) 0.03565(7) 0.0391(5) Uani 1 1 d .
C16 C 0.25526(9) 0.2886(2) 0.04056(8) 0.0475(6) Uani 1 1 d .
H16 H 0.2588 0.3168 0.0678 0.057 Uiso 1 1 calc R
C17 C 0.28047(11) -0.2983(2) 0.08141(9) 0.0597(7) Uani 1 1 d .
C18 C 0.22537(13) -0.3167(3) 0.05446(11) 0.0771(9) Uani 1 1 d .
H18A H 0.2011 -0.2706 0.0640 0.116 Uiso 1 1 calc R
H18B H 0.2153 -0.3887 0.0575 0.116 Uiso 1 1 calc R
H18C H 0.2252 -0.3025 0.0251 0.116 Uiso 1 1 calc R
C19 C 0.28002(16) -0.3083(3) 0.12907(10) 0.0849(10) Uani 1 1 d .
H19A H 0.3152 -0.3041 0.1456 0.127 Uiso 1 1 calc R
H19B H 0.2650 -0.3749 0.1342 0.127 Uiso 1 1 calc R
H19C H 0.2596 -0.2521 0.1372 0.127 Uiso 1 1 calc R
C20 C 0.31484(15) -0.3873(2) 0.06975(12) 0.0813(10) Uani 1 1 d .
H20A H 0.3139 -0.3852 0.0397 0.122 Uiso 1 1 calc R
H20B H 0.3018 -0.4542 0.0770 0.122 Uiso 1 1 calc R
H20C H 0.3503 -0.3782 0.0853 0.122 Uiso 1 1 calc R
C21 C 0.41797(10) -0.0677(3) 0.03298(10) 0.0651(8) Uani 1 1 d .
C22 C 0.40564(17) -0.0139(5) -0.00944(17) 0.141(2) Uani 1 1 d .
H22D H 0.3865 0.0499 -0.0073 0.212 Uiso 1 1 calc R
H22E H 0.3849 -0.0598 -0.0301 0.212 Uiso 1 1 calc R
H22F H 0.4377 0.0030 -0.0181 0.212 Uiso 1 1 calc R
C23 C 0.45616(18) -0.0035(8) 0.0636(2) 0.212(4) Uani 1 1 d .
H23D H 0.4394 0.0596 0.0705 0.319 Uiso 1 1 calc R
H23E H 0.4851 0.0150 0.0511 0.319 Uiso 1 1 calc R
H23F H 0.4687 -0.0436 0.0892 0.319 Uiso 1 1 calc R
C24 C 0.4427(2) -0.1704(5) 0.0284(3) 0.195(4) Uani 1 1 d .
H24D H 0.4174 -0.2257 0.0275 0.292 Uiso 1 1 calc R
H24E H 0.4714 -0.1815 0.0522 0.292 Uiso 1 1 calc R
H24F H 0.4554 -0.1709 0.0025 0.292 Uiso 1 1 calc R
C25 C 0.38493(12) 0.3225(3) 0.18140(9) 0.0682(8) Uani 1 1 d .
C26 C 0.3620(2) 0.4312(4) 0.1870(3) 0.181(3) Uani 1 1 d .
H26A H 0.3407 0.4539 0.1604 0.272 Uiso 1 1 calc R
H26B H 0.3900 0.4807 0.1961 0.272 Uiso 1 1 calc R
H26C H 0.3411 0.4272 0.2081 0.272 Uiso 1 1 calc R
C27 C 0.4213(3) 0.2925(7) 0.2224(2) 0.214(4) Uani 1 1 d .
H27A H 0.4050 0.3077 0.2459 0.321 Uiso 1 1 calc R
H27B H 0.4532 0.3322 0.2256 0.321 Uiso 1 1 calc R
H27C H 0.4290 0.2185 0.2221 0.321 Uiso 1 1 calc R
C28 C 0.4150(2) 0.3314(6) 0.1482(2) 0.191(4) Uani 1 1 d .
H28A H 0.4287 0.2635 0.1431 0.287 Uiso 1 1 calc R
H28B H 0.4435 0.3800 0.1572 0.287 Uiso 1 1 calc R
H28C H 0.3927 0.3567 0.1224 0.287 Uiso 1 1 calc R
C29 C 0.24481(11) 0.0987(3) 0.22795(8) 0.0642(8) Uani 1 1 d .
C30 C 0.27341(16) 0.1408(3) 0.27190(9) 0.0944(12) Uani 1 1 d .
H30A H 0.2566 0.1142 0.2935 0.142 Uiso 1 1 calc R
H30B H 0.2722 0.2165 0.2718 0.142 Uiso 1 1 calc R
H30C H 0.3092 0.1179 0.2777 0.142 Uiso 1 1 calc R
C31 C 0.24859(15) -0.0221(3) 0.22920(11) 0.0826(10) Uani 1 1 d .
H31A H 0.2337 -0.0485 0.2520 0.124 Uiso 1 1 calc R
H31B H 0.2847 -0.0429 0.2338 0.124 Uiso 1 1 calc R
H31C H 0.2297 -0.0505 0.2026 0.124 Uiso 1 1 calc R
C32 C 0.18876(14) 0.1358(4) 0.22176(12) 0.1049(14) Uani 1 1 d .
H32A H 0.1691 0.1113 0.1947 0.157 Uiso 1 1 calc R
H32B H 0.1880 0.2115 0.2224 0.157 Uiso 1 1 calc R
H32C H 0.1736 0.1082 0.2442 0.157 Uiso 1 1 calc R
C33 C 0.1640(3) 0.3228(5) 0.1097(3) 0.172(3) Uani 1 1 d .
H33A H 0.1555 0.3452 0.0801 0.206 Uiso 1 1 calc R
H33B H 0.1939 0.2757 0.1137 0.206 Uiso 1 1 calc R
C34 C 0.1754(5) 0.4097(11) 0.1364(4) 0.276(8) Uani 1 1 d .
H34A H 0.1866 0.4691 0.1214 0.331 Uiso 1 1 calc R
H34B H 0.2027 0.3933 0.1611 0.331 Uiso 1 1 calc R
C35 C 0.1245(7) 0.4332(7) 0.1490(4) 0.291(8) Uani 1 1 d .
H35A H 0.1300 0.4484 0.1792 0.349 Uiso 1 1 calc R
H35B H 0.1068 0.4925 0.1330 0.349 Uiso 1 1 calc R
C36 C 0.0977(2) 0.3462(6) 0.1394(3) 0.189(3) Uani 1 1 d .
H36A H 0.0643 0.3636 0.1209 0.226 Uiso 1 1 calc R
H36B H 0.0905 0.3165 0.1654 0.226 Uiso 1 1 calc R
C37 C 0.0396(2) 0.1110(7) 0.19362(19) 0.174(3) Uani 1 1 d .
H37A H 0.0407 0.0403 0.2054 0.208 Uiso 1 1 calc R
H37B H 0.0669 0.1528 0.2114 0.208 Uiso 1 1 calc R
C38 C -0.0103(2) 0.1573(8) 0.1920(2) 0.185(3) Uani 1 1 d .
H38A H -0.0063 0.2276 0.2041 0.221 Uiso 1 1 calc R
H38B H -0.0303 0.1150 0.2080 0.221 Uiso 1 1 calc R
C39 C -0.0365(2) 0.1620(7) 0.1484(2) 0.182(3) Uani 1 1 d .
H39A H -0.0679 0.1191 0.1436 0.219 Uiso 1 1 calc R
H39B H -0.0463 0.2341 0.1403 0.219 Uiso 1 1 calc R
C40 C -0.0017(2) 0.1238(6) 0.12432(18) 0.147(2) Uani 1 1 d .
H40A H 0.0013 0.1742 0.1022 0.177 Uiso 1 1 calc R
H40B H -0.0148 0.0579 0.1107 0.177 Uiso 1 1 calc R
C45 C 0.0709(4) 0.1677(6) 0.02059(19) 0.217(4) Uani 1 1 d .
H45A H 0.0853 0.2320 0.0348 0.260 Uiso 1 1 calc R
H45B H 0.0334 0.1678 0.0191 0.260 Uiso 1 1 calc R
C46 C 0.0802(5) 0.1664(9) -0.0218(2) 0.245(5) Uani 1 1 d .
H46A H 0.0480 0.1797 -0.0427 0.294 Uiso 1 1 calc R
H46B H 0.1059 0.2193 -0.0250 0.294 Uiso 1 1 calc R
C47 C 0.0986(3) 0.0671(7) -0.0266(2) 0.195(3) Uani 1 1 d .
H47A H 0.1307 0.0716 -0.0371 0.234 Uiso 1 1 calc R
H47B H 0.0730 0.0282 -0.0473 0.234 Uiso 1 1 calc R
C48 C 0.1090(2) 0.0110(5) 0.01493(18) 0.142(2) Uani 1 1 d .
H48A H 0.0889 -0.0539 0.0129 0.170 Uiso 1 1 calc R
H48B H 0.1459 -0.0056 0.0241 0.170 Uiso 1 1 calc R
C49 C 0.3860(2) 0.9531(6) 0.1765(2) 0.171(3) Uani 1 1 d .
H49A H 0.3710 0.9260 0.1482 0.205 Uiso 1 1 calc R
H49B H 0.3653 1.0138 0.1812 0.205 Uiso 1 1 calc R
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'
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'
Cl Cl 0.1484 0.1585 '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 O5 94.87(10) . .
O2 Na1 O6 111.37(10) . .
O5 Na1 O6 93.18(14) . .
O2 Na1 O4 140.22(10) . .
O5 Na1 O4 81.63(12) . .
O6 Na1 O4 108.39(12) . .
O2 Na1 O3 100.55(9) . .
O5 Na1 O3 161.99(11) . .
O6 Na1 O3 89.84(12) . .
O4 Na1 O3 80.57(11) . .
C1 O1 H1A 109.5 . .
C13 O2 Na1 133.94(16) . .
C36 O3 C33 104.8(5) . .
C36 O3 Na1 135.3(4) . .
C33 O3 Na1 117.0(3) . .
C40 O4 C37 106.7(4) . .
C40 O4 Na1 118.5(3) . .
C37 O4 Na1 134.7(3) . .
C45 O6 C48 107.4(4) . .
C45 O6 Na1 125.3(3) . .
C48 O6 Na1 124.8(3) . .
C44 O5 C41 108.0 . .
C44 O5 Na1 129.8(3) . .
C41 O5 Na1 122.1(3) . .
C42 C41 O5 108.0 . .
C42 C41 H41A 110.1 . .
O5 C41 H41A 110.1 . .
C42 C41 H41B 110.1 . .
O5 C41 H41B 110.1 . .
H41A C41 H41B 108.4 . .
C43 C42 C41 108.0 . .
C43 C42 H42A 110.1 . .
C41 C42 H42A 110.1 . .
C43 C42 H42B 110.1 . .
C41 C42 H42B 110.1 . .
H42A C42 H42B 108.4 . .
C44 C43 C42 108.0 . .
C44 C43 H43A 110.1 . .
C42 C43 H43A 110.1 . .
C44 C43 H43B 110.1 . .
C42 C43 H43B 110.1 . .
H43A C43 H43B 108.4 . .
C43 C44 O5 108.0 . .
C43 C44 H44A 110.1 . .
O5 C44 H44A 110.1 . .
C43 C44 H44B 110.1 . .
O5 C44 H44B 110.1 . .
H44A C44 H44B 108.4 . .
O1 C1 C2 119.4(2) . .
O1 C1 C6 120.8(2) . .
C2 C1 C6 119.78(19) . .
C3 C2 C1 117.6(2) . .
C3 C2 C17 121.7(2) . .
C1 C2 C17 120.7(2) . .
C2 C3 C4 123.2(2) . .
C2 C3 H3 118.4 . .
C4 C3 H3 118.4 . .
C5 C4 C3 117.2(2) . .
C5 C4 C21 120.6(2) . .
C3 C4 C21 122.2(2) . .
C4 C5 C6 122.9(2) . .
C4 C5 H5 118.6 . .
C6 C5 H5 118.6 . .
C5 C6 C1 119.2(2) . .
C5 C6 C7 120.8(2) . .
C1 C6 C7 119.91(18) . .
C15 C7 C6 113.32(17) . .
C15 C7 C8 116.9(2) . .
C6 C7 C8 108.84(17) . .
C15 C7 H7 101.1(15) . .
C6 C7 H7 107.7(15) . .
C8 C7 H7 108.4(15) . .
C9 C8 C13 121.3(2) . .
C9 C8 C7 121.1(2) . .
C13 C8 C7 117.2(2) . .
C8 C9 C10 122.5(2) . .
C8 C9 H9 118.8 . .
C10 C9 H9 118.8 . .
C9 C10 C11 116.0(2) . .
C9 C10 C25 122.6(2) . .
C11 C10 C25 121.3(2) . .
C12 C11 C10 123.7(2) . .
C12 C11 H11 118.1 . .
C10 C11 H11 118.1 . .
C11 C12 C13 119.1(2) . .
C11 C12 C29 120.8(2) . .
C13 C12 C29 120.0(2) . .
O2 C13 C8 120.0(2) . .
O2 C13 C12 122.8(2) . .
C8 C13 C12 117.2(2) . .
C15 C14 C16 122.3(2) . 7
C15 C14 H14 118.9 . .
C16 C14 H14 118.9 7 .
C14 C15 C16 116.3(2) . .
C14 C15 C7 119.9(2) . .
C16 C15 C7 123.6(2) . .
C15 C16 C14 121.4(2) . 7
C15 C16 H16 119.3 . .
C14 C16 H16 119.3 7 .
C18 C17 C19 110.0(3) . .
C18 C17 C2 110.6(2) . .
C19 C17 C2 110.0(2) . .
C18 C17 C20 106.1(3) . .
C19 C17 C20 108.2(3) . .
C2 C17 C20 111.8(2) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C23 C21 C24 107.7(5) . .
C23 C21 C22 109.7(5) . .
C24 C21 C22 109.0(4) . .
C23 C21 C4 109.3(3) . .
C24 C21 C4 112.5(3) . .
C22 C21 C4 108.7(2) . .
C21 C22 H22D 109.5 . .
C21 C22 H22E 109.5 . .
H22D C22 H22E 109.5 . .
C21 C22 H22F 109.5 . .
H22D C22 H22F 109.5 . .
H22E C22 H22F 109.5 . .
C21 C23 H23D 109.5 . .
C21 C23 H23E 109.5 . .
H23D C23 H23E 109.5 . .
C21 C23 H23F 109.5 . .
H23D C23 H23F 109.5 . .
H23E C23 H23F 109.5 . .
C21 C24 H24D 109.5 . .
C21 C24 H24E 109.5 . .
H24D C24 H24E 109.5 . .
C21 C24 H24F 109.5 . .
H24D C24 H24F 109.5 . .
H24E C24 H24F 109.5 . .
C28 C25 C27 108.8(5) . .
C28 C25 C10 112.7(3) . .
C27 C25 C10 111.1(3) . .
C28 C25 C26 107.6(5) . .
C27 C25 C26 108.4(5) . .
C10 C25 C26 108.1(3) . .
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 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C32 C29 C31 111.7(3) . .
C32 C29 C30 106.2(3) . .
C31 C29 C30 107.8(3) . .
C32 C29 C12 110.6(2) . .
C31 C29 C12 109.3(2) . .
C30 C29 C12 111.3(2) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O3 C33 C34 107.6(8) . .
O3 C33 H33A 110.2 . .
C34 C33 H33A 110.2 . .
O3 C33 H33B 110.2 . .
C34 C33 H33B 110.2 . .
H33A C33 H33B 108.5 . .
C33 C34 C35 103.7(7) . .
C33 C34 H34A 111.0 . .
C35 C34 H34A 111.0 . .
C33 C34 H34B 111.0 . .
C35 C34 H34B 111.0 . .
H34A C34 H34B 109.0 . .
C36 C35 C34 103.4(8) . .
C36 C35 H35A 111.1 . .
C34 C35 H35A 111.1 . .
C36 C35 H35B 111.1 . .
C34 C35 H35B 111.1 . .
H35A C35 H35B 109.1 . .
C35 C36 O3 114.8(8) . .
C35 C36 H36A 108.6 . .
O3 C36 H36A 108.6 . .
C35 C36 H36B 108.6 . .
O3 C36 H36B 108.6 . .
H36A C36 H36B 107.5 . .
C38 C37 O4 106.9(5) . .
C38 C37 H37A 110.3 . .
O4 C37 H37A 110.3 . .
C38 C37 H37B 110.3 . .
O4 C37 H37B 110.3 . .
H37A C37 H37B 108.6 . .
C37 C38 C39 107.3(5) . .
C37 C38 H38A 110.2 . .
C39 C38 H38A 110.2 . .
C37 C38 H38B 110.2 . .
C39 C38 H38B 110.2 . .
H38A C38 H38B 108.5 . .
C40 C39 C38 107.3(5) . .
C40 C39 H39A 110.3 . .
C38 C39 H39A 110.3 . .
C40 C39 H39B 110.3 . .
C38 C39 H39B 110.3 . .
H39A C39 H39B 108.5 . .
C39 C40 O4 109.3(5) . .
C39 C40 H40A 109.8 . .
O4 C40 H40A 109.8 . .
C39 C40 H40B 109.8 . .
O4 C40 H40B 109.8 . .
H40A C40 H40B 108.3 . .
O6 C45 C46 111.9(6) . .
O6 C45 H45A 109.2 . .
C46 C45 H45A 109.2 . .
O6 C45 H45B 109.2 . .
C46 C45 H45B 109.2 . .
H45A C45 H45B 107.9 . .
C47 C46 C45 104.6(7) . .
C47 C46 H46A 110.8 . .
C45 C46 H46A 110.8 . .
C47 C46 H46B 110.8 . .
C45 C46 H46B 110.8 . .
H46A C46 H46B 108.9 . .
C46 C47 C48 110.0(5) . .
C46 C47 H47A 109.7 . .
C48 C47 H47A 109.7 . .
C46 C47 H47B 109.7 . .
C48 C47 H47B 109.7 . .
H47A C47 H47B 108.2 . .
O6 C48 C47 104.7(5) . .
O6 C48 H48A 110.8 . .
C47 C48 H48A 110.8 . .
O6 C48 H48B 110.8 . .
C47 C48 H48B 110.8 . .
H48A C48 H48B 108.9 . .
Cl1 C49 Cl2 114.2(3) . .
Cl1 C49 H49A 108.7 . .
Cl2 C49 H49A 108.7 . .
Cl1 C49 H49B 108.7 . .
Cl2 C49 H49B 108.7 . .
H49A C49 H49B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O2 2.239(2) .
Na1 O5 2.357(3) .
Na1 O6 2.362(3) .
Na1 O4 2.433(3) .
Na1 O3 2.436(3) .
Cl1 C49 1.700(7) .
Cl2 C49 1.729(7) .
O1 C1 1.355(3) .
O1 H1A 0.8200 .
O2 C13 1.327(3) .
O3 C36 1.357(6) .
O3 C33 1.385(6) .
O4 C40 1.389(5) .
O4 C37 1.428(6) .
O6 C45 1.360(6) .
O6 C48 1.427(5) .
O5 C44 1.4200 .
O5 C41 1.4200 .
C41 C42 1.4200 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.4200 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.4200 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C1 C2 1.415(3) .
C1 C6 1.415(3) .
C2 C3 1.393(4) .
C2 C17 1.529(4) .
C3 C4 1.399(4) .
C3 H3 0.9300 .
C4 C5 1.377(4) .
C4 C21 1.544(3) .
C5 C6 1.376(3) .
C5 H5 0.9300 .
C6 C7 1.531(3) .
C7 C15 1.524(3) .
C7 C8 1.536(3) .
C7 H7 0.95(2) .
C8 C9 1.370(3) .
C8 C13 1.420(3) .
C9 C10 1.394(3) .
C9 H9 0.9300 .
C10 C11 1.407(4) .
C10 C25 1.529(4) .
C11 C12 1.378(4) .
C11 H11 0.9300 .
C12 C13 1.428(4) .
C12 C29 1.552(4) .
C14 C15 1.383(3) .
C14 C16 1.393(3) 7
C14 H14 0.9300 .
C15 C16 1.386(3) .
C16 C14 1.393(3) 7
C16 H16 0.9300 .
C17 C18 1.530(4) .
C17 C19 1.538(4) .
C17 C20 1.538(4) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C23 1.485(6) .
C21 C24 1.476(6) .
C21 C22 1.496(5) .
C22 H22D 0.9600 .
C22 H22E 0.9600 .
C22 H22F 0.9600 .
C23 H23D 0.9600 .
C23 H23E 0.9600 .
C23 H23F 0.9600 .
C24 H24D 0.9600 .
C24 H24E 0.9600 .
C24 H24F 0.9600 .
C25 C28 1.460(6) .
C25 C27 1.499(6) .
C25 C26 1.528(6) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C32 1.510(4) .
C29 C31 1.535(5) .
C29 C30 1.543(4) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.389(12) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.503(16) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.307(11) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.420(8) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.421(8) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.400(8) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C45 C46 1.435(9) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.368(10) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.484(8) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
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
O5 Na1 O2 C13 -167.2(2) . .
O6 Na1 O2 C13 97.4(2) . .
O4 Na1 O2 C13 -84.5(3) . .
O3 Na1 O2 C13 3.4(2) . .
O2 Na1 O3 C36 -125.9(5) . .
O5 Na1 O3 C36 22.5(8) . .
O6 Na1 O3 C36 122.4(5) . .
O4 Na1 O3 C36 13.7(5) . .
O2 Na1 O3 C33 31.3(5) . .
O5 Na1 O3 C33 179.8(6) . .
O6 Na1 O3 C33 -80.4(5) . .
O4 Na1 O3 C33 170.9(5) . .
O2 Na1 O4 C40 -179.2(4) . .
O5 Na1 O4 C40 -91.6(4) . .
O6 Na1 O4 C40 -1.1(4) . .
O3 Na1 O4 C40 85.6(4) . .
O2 Na1 O4 C37 -0.2(6) . .
O5 Na1 O4 C37 87.3(6) . .
O6 Na1 O4 C37 177.9(6) . .
O3 Na1 O4 C37 -95.4(6) . .
O2 Na1 O6 C45 -118.0(6) . .
O5 Na1 O6 C45 145.5(6) . .
O4 Na1 O6 C45 63.2(6) . .
O3 Na1 O6 C45 -16.8(6) . .
O2 Na1 O6 C48 41.9(4) . .
O5 Na1 O6 C48 -54.6(4) . .
O4 Na1 O6 C48 -136.8(4) . .
O3 Na1 O6 C48 143.2(4) . .
O2 Na1 O5 C44 -152.0(5) . .
O6 Na1 O5 C44 -40.2(5) . .
O4 Na1 O5 C44 67.9(5) . .
O3 Na1 O5 C44 59.1(6) . .
O2 Na1 O5 C41 23.2(5) . .
O6 Na1 O5 C41 135.0(5) . .
O4 Na1 O5 C41 -116.9(5) . .
O3 Na1 O5 C41 -125.7(5) . .
C44 O5 C41 C42 0.0 . .
Na1 O5 C41 C42 -176.1(3) . .
O5 C41 C42 C43 0.0 . .
C41 C42 C43 C44 0.0 . .
C42 C43 C44 O5 0.0 . .
C41 O5 C44 C43 0.0 . .
Na1 O5 C44 C43 175.7(4) . .
O1 C1 C2 C3 -177.8(2) . .
C6 C1 C2 C3 3.8(3) . .
O1 C1 C2 C17 1.4(3) . .
C6 C1 C2 C17 -177.0(2) . .
C1 C2 C3 C4 -1.7(4) . .
C17 C2 C3 C4 179.2(2) . .
C2 C3 C4 C5 -0.2(4) . .
C2 C3 C4 C21 -178.1(2) . .
C3 C4 C5 C6 0.0(4) . .
C21 C4 C5 C6 177.9(2) . .
C4 C5 C6 C1 2.2(4) . .
C4 C5 C6 C7 -179.2(2) . .
O1 C1 C6 C5 177.5(2) . .
C2 C1 C6 C5 -4.2(3) . .
O1 C1 C6 C7 -1.1(3) . .
C2 C1 C6 C7 177.3(2) . .
C5 C6 C7 C15 41.9(3) . .
C1 C6 C7 C15 -139.6(2) . .
C5 C6 C7 C8 -89.9(2) . .
C1 C6 C7 C8 88.6(2) . .
C15 C7 C8 C9 -46.8(3) . .
C6 C7 C8 C9 83.1(3) . .
C15 C7 C8 C13 139.4(2) . .
C6 C7 C8 C13 -90.7(2) . .
C13 C8 C9 C10 -3.1(4) . .
C7 C8 C9 C10 -176.7(2) . .
C8 C9 C10 C11 3.1(4) . .
C8 C9 C10 C25 -174.1(3) . .
C9 C10 C11 C12 -0.2(4) . .
C25 C10 C11 C12 177.1(3) . .
C10 C11 C12 C13 -2.6(4) . .
C10 C11 C12 C29 175.9(3) . .
Na1 O2 C13 C8 -92.9(3) . .
Na1 O2 C13 C12 87.1(3) . .
C9 C8 C13 O2 -179.8(2) . .
C7 C8 C13 O2 -6.0(3) . .
C9 C8 C13 C12 0.2(4) . .
C7 C8 C13 C12 174.0(2) . .
C11 C12 C13 O2 -177.5(2) . .
C29 C12 C13 O2 4.0(4) . .
C11 C12 C13 C8 2.5(4) . .
C29 C12 C13 C8 -176.0(2) . .
C16 C14 C15 C16 -0.2(4) 7 .
C16 C14 C15 C7 173.9(2) 7 .
C6 C7 C15 C14 39.1(3) . .
C8 C7 C15 C14 166.9(2) . .
C6 C7 C15 C16 -147.2(2) . .
C8 C7 C15 C16 -19.4(3) . .
C14 C15 C16 C14 0.2(4) . 7
C7 C15 C16 C14 -173.7(2) . 7
C3 C2 C17 C18 -123.1(3) . .
C1 C2 C17 C18 57.8(3) . .
C3 C2 C17 C19 115.1(3) . .
C1 C2 C17 C19 -64.0(3) . .
C3 C2 C17 C20 -5.1(4) . .
C1 C2 C17 C20 175.8(2) . .
C5 C4 C21 C23 62.6(5) . .
C3 C4 C21 C23 -119.6(5) . .
C5 C4 C21 C24 -177.9(4) . .
C3 C4 C21 C24 -0.1(5) . .
C5 C4 C21 C22 -57.1(4) . .
C3 C4 C21 C22 120.7(4) . .
C9 C10 C25 C28 -16.2(6) . .
C11 C10 C25 C28 166.8(5) . .
C9 C10 C25 C27 -138.6(5) . .
C11 C10 C25 C27 44.4(6) . .
C9 C10 C25 C26 102.6(4) . .
C11 C10 C25 C26 -74.5(5) . .
C11 C12 C29 C32 117.6(3) . .
C13 C12 C29 C32 -63.9(4) . .
C11 C12 C29 C31 -119.1(3) . .
C13 C12 C29 C31 59.4(3) . .
C11 C12 C29 C30 -0.2(4) . .
C13 C12 C29 C30 178.3(3) . .
C36 O3 C33 C34 22.0(9) . .
Na1 O3 C33 C34 -141.7(6) . .
O3 C33 C34 C35 -24.1(11) . .
C33 C34 C35 C36 17.2(14) . .
C34 C35 C36 O3 -4.1(14) . .
C33 O3 C36 C35 -10.7(11) . .
Na1 O3 C36 C35 148.4(9) . .
C40 O4 C37 C38 -15.7(8) . .
Na1 O4 C37 C38 165.2(5) . .
O4 C37 C38 C39 11.4(10) . .
C37 C38 C39 C40 -2.8(10) . .
C38 C39 C40 O4 -7.2(9) . .
C37 O4 C40 C39 14.2(8) . .
Na1 O4 C40 C39 -166.5(5) . .
C48 O6 C45 C46 -11.1(10) . .
Na1 O6 C45 C46 151.7(7) . .
O6 C45 C46 C47 12.6(13) . .
C45 C46 C47 C48 -8.9(12) . .
C45 O6 C48 C47 5.1(8) . .
Na1 O6 C48 C47 -157.8(4) . .
C46 C47 C48 O6 2.7(10) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139138152
