#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179247 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316782.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_4316782
loop_
_publ_author_name
'Yong Huang'
'Yueh-Hsuan Tsai'
'Wen-Chou Hung'
'Chieh-Shen Lin'
'Wei Wang'
'Jui-Hsien Huang'
'Saikat Dutta'
'Chu-Chieh Lin'
_publ_section_title
;
 Synthesis and Structural Studies of Lithium and Sodium Complexes with
 OOO-Tridentate Bis(phenolate) Ligands: Effective Catalysts for the
 Ring-Opening Polymerization of l-Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9416
_journal_page_last               9425
_journal_paper_doi               10.1021/ic1011154
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C100 H104 Na4 O6'
_chemical_formula_sum            'C100 H104 Na4 O6'
_chemical_formula_weight         1493.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7006(6)
_cell_length_b                   14.7006(6)
_cell_length_c                   38.764(2)
_cell_measurement_reflns_used    6474
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.82
_cell_measurement_theta_min      2.223
_cell_volume                     8377.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and 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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            45909
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.786945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0444
_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)+(0.0747P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                5981
_reflns_number_total             8240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1011154_si_005.cif
_cod_data_source_block           hy30m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        8377.3(7)
_cod_database_code               4316782
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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 0.18514(6) 0.21835(6) 0.04034(2) 0.0475(2) Uani 1 1 d . . .
Na2 Na 0.16284(7) 0.02028(6) 0.01352(2) 0.0579(3) Uani 1 1 d . . .
O1 O 0.05692(10) 0.12855(10) 0.04169(4) 0.0418(4) Uani 1 1 d . . .
O2 O 0.21502(10) 0.02747(12) 0.06674(4) 0.0511(4) Uani 1 1 d . . .
O3 O 0.29635(10) 0.14723(11) 0.00959(4) 0.0489(4) Uani 1 1 d . . .
C1 C 0.01268(14) 0.08726(14) 0.06702(5) 0.0371(5) Uani 1 1 d . . .
C2 C -0.08325(15) 0.09303(15) 0.07125(6) 0.0425(5) Uani 1 1 d . . .
C3 C -0.12558(17) 0.03704(16) 0.09587(6) 0.0502(6) Uani 1 1 d . . .
H3A H -0.1886 0.0395 0.0977 0.060 Uiso 1 1 calc R . .
C4 C -0.07925(17) -0.02130(17) 0.11752(6) 0.0512(6) Uani 1 1 d . . .
C5 C 0.01482(17) -0.01907(16) 0.11552(5) 0.0476(6) Uani 1 1 d . . .
H5A H 0.0483 -0.0551 0.1306 0.057 Uiso 1 1 calc R . .
C6 C 0.06113(15) 0.03469(15) 0.09194(5) 0.0398(5) Uani 1 1 d . . .
C7 C 0.16208(16) 0.04544(17) 0.09655(5) 0.0464(6) Uani 1 1 d . . .
H7A H 0.1743 0.1072 0.1040 0.056 Uiso 1 1 calc R . .
H7B H 0.1818 0.0049 0.1148 0.056 Uiso 1 1 calc R . .
C8 C 0.30926(15) 0.04509(17) 0.07289(6) 0.0476(5) Uani 1 1 d . . .
H8A H 0.3301 0.0057 0.0913 0.057 Uiso 1 1 calc R . .
H8B H 0.3160 0.1075 0.0806 0.057 Uiso 1 1 calc R . .
C9 C 0.36883(14) 0.03078(16) 0.04197(5) 0.0424(5) Uani 1 1 d . . .
C10 C 0.43424(16) -0.03696(17) 0.04370(6) 0.0496(6) Uani 1 1 d . . .
H10A H 0.4321 -0.0785 0.0618 0.060 Uiso 1 1 calc R . .
C11 C 0.50316(15) -0.04467(18) 0.01918(6) 0.0516(6) Uani 1 1 d . . .
C12 C 0.50810(16) 0.02476(18) -0.00493(6) 0.0524(6) Uani 1 1 d . . .
H12A H 0.5569 0.0245 -0.0202 0.063 Uiso 1 1 calc R . .
C13 C 0.44568(16) 0.09398(17) -0.00780(6) 0.0477(6) Uani 1 1 d . . .
C14 C 0.36659(15) 0.09288(15) 0.01402(6) 0.0427(5) Uani 1 1 d . . .
C15 C -0.14025(16) 0.16216(16) 0.05059(6) 0.0470(5) Uani 1 1 d . . .
C16 C -0.0974(2) 0.25752(17) 0.05515(8) 0.0674(7) Uani 1 1 d . . .
H16A H -0.0356 0.2564 0.0472 0.101 Uiso 1 1 calc R . .
H16B H -0.0988 0.2742 0.0791 0.101 Uiso 1 1 calc R . .
H16C H -0.1314 0.3012 0.0420 0.101 Uiso 1 1 calc R . .
C17 C -0.23855(17) 0.1698(2) 0.06390(7) 0.0626(7) Uani 1 1 d . . .
H17A H -0.2683 0.1119 0.0617 0.094 Uiso 1 1 calc R . .
H17B H -0.2708 0.2144 0.0506 0.094 Uiso 1 1 calc R . .
H17C H -0.2379 0.1878 0.0877 0.094 Uiso 1 1 calc R . .
C18 C -0.14940(15) 0.13546(17) 0.01253(6) 0.0467(5) Uani 1 1 d . . .
C19 C -0.1737(2) 0.1989(2) -0.01210(8) 0.0740(8) Uani 1 1 d . . .
H19A H -0.1788 0.2599 -0.0060 0.089 Uiso 1 1 calc R . .
C20 C -0.1908(2) 0.1722(4) -0.04584(8) 0.0950(13) Uani 1 1 d . . .
H20A H -0.2075 0.2158 -0.0620 0.114 Uiso 1 1 calc R . .
C21 C -0.1835(2) 0.0843(4) -0.05583(8) 0.0908(12) Uani 1 1 d . . .
H21A H -0.1953 0.0674 -0.0785 0.109 Uiso 1 1 calc R . .
C22 C -0.1586(2) 0.0208(3) -0.03190(7) 0.0786(9) Uani 1 1 d . . .
H22A H -0.1531 -0.0398 -0.0384 0.094 Uiso 1 1 calc R . .
C23 C -0.14130(19) 0.0459(2) 0.00206(7) 0.0612(7) Uani 1 1 d . . .
H23A H -0.1240 0.0017 0.0180 0.073 Uiso 1 1 calc R . .
C24 C -0.1264(2) -0.0827(2) 0.14462(7) 0.0648(7) Uani 1 1 d . . .
C25 C -0.2304(3) -0.0743(3) 0.14257(13) 0.1307(19) Uani 1 1 d . . .
H25A H -0.2577 -0.1126 0.1597 0.196 Uiso 1 1 calc R . .
H25B H -0.2507 -0.0927 0.1201 0.196 Uiso 1 1 calc R . .
H25C H -0.2478 -0.0123 0.1466 0.196 Uiso 1 1 calc R . .
C26 C -0.1009(4) -0.0489(3) 0.18073(8) 0.1240(18) Uani 1 1 d . . .
H26A H -0.0362 -0.0529 0.1837 0.186 Uiso 1 1 calc R . .
H26B H -0.1307 -0.0859 0.1978 0.186 Uiso 1 1 calc R . .
H26C H -0.1199 0.0132 0.1833 0.186 Uiso 1 1 calc R . .
C27 C -0.09901(18) -0.18107(18) 0.13839(7) 0.0560(6) Uani 1 1 d . . .
C28 C -0.1264(4) -0.2253(3) 0.10954(9) 0.1127(15) Uani 1 1 d . . .
H28A H -0.1611 -0.1947 0.0932 0.135 Uiso 1 1 calc R . .
C29 C -0.1033(7) -0.3163(5) 0.10403(15) 0.205(5) Uani 1 1 d . . .
H29A H -0.1221 -0.3456 0.0840 0.246 Uiso 1 1 calc R . .
C30 C -0.0541(7) -0.3613(4) 0.1276(3) 0.202(5) Uani 1 1 d . . .
H30A H -0.0394 -0.4222 0.1240 0.242 Uiso 1 1 calc R . .
C31 C -0.0271(4) -0.3203(4) 0.1552(2) 0.163(3) Uani 1 1 d . . .
H31A H 0.0073 -0.3521 0.1713 0.195 Uiso 1 1 calc R . .
C32 C -0.0481(2) -0.2301(3) 0.16123(11) 0.0956(11) Uani 1 1 d . . .
H32A H -0.0272 -0.2023 0.1813 0.115 Uiso 1 1 calc R . .
C33 C 0.57514(19) -0.12011(19) 0.02204(7) 0.0632(7) Uani 1 1 d . . .
C34 C 0.6157(3) -0.1448(3) -0.01322(9) 0.0983(12) Uani 1 1 d . . .
H34A H 0.5684 -0.1668 -0.0281 0.148 Uiso 1 1 calc R . .
H34B H 0.6610 -0.1913 -0.0103 0.148 Uiso 1 1 calc R . .
H34C H 0.6432 -0.0918 -0.0233 0.148 Uiso 1 1 calc R . .
C35 C 0.6532(2) -0.0847(3) 0.04500(11) 0.0983(12) Uani 1 1 d . . .
H35A H 0.6297 -0.0689 0.0673 0.148 Uiso 1 1 calc R . .
H35B H 0.6800 -0.0320 0.0345 0.148 Uiso 1 1 calc R . .
H35C H 0.6986 -0.1313 0.0475 0.148 Uiso 1 1 calc R . .
C36 C 0.53134(18) -0.20574(18) 0.03721(7) 0.0575(6) Uani 1 1 d . . .
C37 C 0.4597(2) -0.2455(2) 0.02000(8) 0.0711(8) Uani 1 1 d . . .
H37A H 0.4405 -0.2202 -0.0008 0.085 Uiso 1 1 calc R . .
C38 C 0.4157(2) -0.3208(2) 0.03237(9) 0.0834(9) Uani 1 1 d . . .
H38A H 0.3681 -0.3463 0.0199 0.100 Uiso 1 1 calc R . .
C39 C 0.4420(3) -0.3589(2) 0.06326(9) 0.0878(10) Uani 1 1 d . . .
H39A H 0.4117 -0.4094 0.0720 0.105 Uiso 1 1 calc R . .
C40 C 0.5138(3) -0.3209(2) 0.08091(8) 0.0863(10) Uani 1 1 d . . .
H40A H 0.5320 -0.3463 0.1018 0.104 Uiso 1 1 calc R . .
C41 C 0.5591(2) -0.2462(2) 0.06823(8) 0.0729(8) Uani 1 1 d . . .
H41A H 0.6083 -0.2224 0.0803 0.087 Uiso 1 1 calc R . .
C42 C 0.46425(17) 0.17800(17) -0.03108(6) 0.0535(6) Uani 1 1 d . . .
C43 C 0.4630(2) 0.2625(2) -0.00815(8) 0.0750(8) Uani 1 1 d . . .
H43A H 0.4045 0.2682 0.0026 0.112 Uiso 1 1 calc R . .
H43B H 0.4749 0.3155 -0.0219 0.112 Uiso 1 1 calc R . .
H43C H 0.5090 0.2570 0.0093 0.112 Uiso 1 1 calc R . .
C44 C 0.56012(18) 0.1730(2) -0.04741(9) 0.0779(9) Uani 1 1 d . . .
H44A H 0.5639 0.1206 -0.0621 0.117 Uiso 1 1 calc R . .
H44B H 0.6050 0.1684 -0.0295 0.117 Uiso 1 1 calc R . .
H44C H 0.5710 0.2269 -0.0608 0.117 Uiso 1 1 calc R . .
C45 C 0.39938(17) 0.18484(19) -0.06175(6) 0.0560(6) Uani 1 1 d . . .
C46 C 0.3656(2) 0.2665(2) -0.07378(8) 0.0718(8) Uani 1 1 d . . .
H46A H 0.3784 0.3204 -0.0622 0.086 Uiso 1 1 calc R . .
C47 C 0.3113(2) 0.2678(4) -0.10395(10) 0.1033(14) Uani 1 1 d . . .
H47A H 0.2888 0.3228 -0.1122 0.124 Uiso 1 1 calc R . .
C48 C 0.2917(3) 0.1894(4) -0.12097(9) 0.1136(17) Uani 1 1 d . . .
H48A H 0.2557 0.1908 -0.1407 0.136 Uiso 1 1 calc R . .
C49 C 0.3244(3) 0.1097(3) -0.10926(8) 0.0970(12) Uani 1 1 d . . .
H49A H 0.3108 0.0562 -0.1210 0.116 Uiso 1 1 calc R . .
C50 C 0.3779(2) 0.1066(2) -0.08022(7) 0.0721(8) Uani 1 1 d . . .
H50A H 0.4002 0.0508 -0.0727 0.087 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'
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
_geom_angle_publ_flag
O3 Na1 O1 109.66(6) . . ?
O3 Na1 O3 87.86(6) . 7 ?
O1 Na1 O3 96.08(6) . 7 ?
O3 Na1 C45 126.53(8) . 7 ?
O1 Na1 C45 122.65(8) . 7 ?
O3 Na1 C45 77.06(7) 7 7 ?
O3 Na1 C46 106.93(9) . 7 ?
O1 Na1 C46 141.71(9) . 7 ?
O3 Na1 C46 96.16(8) 7 7 ?
C45 Na1 C46 28.65(8) 7 7 ?
O3 Na1 O2 69.28(5) . . ?
O1 Na1 O2 65.06(5) . . ?
O3 Na1 O2 141.07(6) 7 . ?
C45 Na1 O2 141.87(6) 7 . ?
C46 Na1 O2 120.05(7) 7 . ?
O3 Na1 C50 153.37(8) . 7 ?
O1 Na1 C50 96.88(8) . 7 ?
O3 Na1 C50 87.23(7) 7 7 ?
C45 Na1 C50 27.21(8) 7 7 ?
C46 Na1 C50 47.78(10) 7 7 ?
O2 Na1 C50 126.90(7) . 7 ?
O3 Na1 C47 109.91(11) . 7 ?
O1 Na1 C47 124.13(12) . 7 ?
O3 Na1 C47 123.09(9) 7 7 ?
C45 Na1 C47 48.44(8) 7 7 ?
C46 Na1 C47 27.44(10) 7 7 ?
O2 Na1 C47 94.80(8) . 7 ?
C50 Na1 C47 52.99(11) 7 7 ?
O3 Na1 Na2 58.05(5) . . ?
O1 Na1 Na2 51.99(4) . . ?
O3 Na1 Na2 99.14(5) 7 . ?
C45 Na1 Na2 173.44(7) 7 . ?
C46 Na1 Na2 157.87(7) 7 . ?
O2 Na1 Na2 42.11(3) . . ?
C50 Na1 Na2 148.57(7) 7 . ?
C47 Na1 Na2 136.64(8) 7 . ?
O3 Na1 Na1 46.33(4) . 7 ?
O1 Na1 Na1 93.42(4) . 7 ?
O3 Na1 Na1 45.30(4) 7 7 ?
C45 Na1 Na1 115.89(6) 7 7 ?
C46 Na1 Na1 120.41(7) 7 7 ?
O2 Na1 Na1 99.62(4) . 7 ?
C50 Na1 Na1 132.28(7) 7 7 ?
C47 Na1 Na1 142.36(11) 7 7 ?
Na2 Na1 Na1 63.05(3) . 7 ?
O3 Na1 Na2 94.73(5) . 7 ?
O1 Na1 Na2 43.24(4) . 7 ?
O3 Na1 Na2 54.38(5) 7 7 ?
C45 Na1 Na2 115.04(6) 7 7 ?
C46 Na1 Na2 143.11(7) 7 7 ?
O2 Na1 Na2 95.25(4) . 7 ?
C50 Na1 Na2 103.52(7) 7 7 ?
C47 Na1 Na2 155.32(11) 7 7 ?
Na2 Na1 Na2 58.64(4) . 7 ?
Na1 Na1 Na2 57.09(2) 7 7 ?
O2 Na2 O1 162.03(8) . 7 ?
O2 Na2 O1 77.04(6) . . ?
O1 Na2 O1 97.11(6) 7 . ?
O2 Na2 O3 76.57(6) . . ?
O1 Na2 O3 86.81(6) 7 . ?
O1 Na2 O3 92.15(6) . . ?
O2 Na2 C18 116.29(8) . 7 ?
O1 Na2 C18 80.46(7) 7 7 ?
O1 Na2 C18 131.22(8) . 7 ?
O3 Na2 C18 135.79(8) . 7 ?
O2 Na2 C19 90.08(8) . 7 ?
O1 Na2 C19 104.87(8) 7 7 ?
O1 Na2 C19 138.92(9) . 7 ?
O3 Na2 C19 122.90(9) . 7 ?
C18 Na2 C19 28.21(7) 7 7 ?
O2 Na2 C23 115.27(8) . 7 ?
O1 Na2 C23 82.53(7) 7 7 ?
O1 Na2 C23 103.73(7) . 7 ?
O3 Na2 C23 161.81(7) . 7 ?
C18 Na2 C23 27.49(7) 7 7 ?
C19 Na2 C23 47.24(8) 7 7 ?
O2 Na2 Na1 66.76(5) . . ?
O1 Na2 Na1 96.71(5) 7 . ?
O1 Na2 Na1 47.00(4) . . ?
O3 Na2 Na1 45.43(4) . . ?
C18 Na2 Na1 176.58(7) 7 . ?
C19 Na2 Na1 155.19(7) 7 . ?
C23 Na2 Na1 150.58(7) 7 . ?
O2 Na2 Na2 120.82(7) . 7 ?
O1 Na2 Na2 51.52(4) 7 7 ?
O1 Na2 Na2 45.61(4) . 7 ?
O3 Na2 Na2 90.29(4) . 7 ?
C18 Na2 Na2 112.87(6) 7 7 ?
C19 Na2 Na2 140.41(6) 7 7 ?
C23 Na2 Na2 94.51(6) 7 7 ?
Na1 Na2 Na2 63.74(3) . 7 ?
O2 Na2 Na1 118.09(6) . 7 ?
O1 Na2 Na1 44.15(4) 7 7 ?
O1 Na2 Na1 87.85(4) . 7 ?
O3 Na2 Na1 43.99(4) . 7 ?
C18 Na2 Na1 118.34(6) 7 7 ?
C19 Na2 Na1 131.65(8) 7 7 ?
C23 Na2 Na1 126.64(6) 7 7 ?
Na1 Na2 Na1 59.86(3) . 7 ?
Na2 Na2 Na1 57.62(3) 7 7 ?
C1 O1 Na2 133.30(13) . 7 ?
C1 O1 Na1 132.97(13) . . ?
Na2 O1 Na1 92.61(6) 7 . ?
C1 O1 Na2 109.91(12) . . ?
Na2 O1 Na2 82.88(6) 7 . ?
Na1 O1 Na2 81.02(6) . . ?
C7 O2 C8 111.23(16) . . ?
C7 O2 Na2 125.51(13) . . ?
C8 O2 Na2 120.16(13) . . ?
C7 O2 Na1 91.33(13) . . ?
C8 O2 Na1 91.67(13) . . ?
Na2 O2 Na1 71.13(5) . . ?
C14 O3 Na1 140.64(14) . . ?
C14 O3 Na1 130.00(14) . 7 ?
Na1 O3 Na1 88.37(6) . 7 ?
C14 O3 Na2 98.20(13) . . ?
Na1 O3 Na2 76.53(5) . . ?
Na1 O3 Na2 81.63(5) 7 . ?
O1 C1 C2 123.01(19) . . ?
O1 C1 C6 120.31(19) . . ?
C2 C1 C6 116.67(18) . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 C15 119.9(2) . . ?
C1 C2 C15 121.22(19) . . ?
C4 C3 C2 124.0(2) . . ?
C4 C3 H3A 118.0 . . ?
C2 C3 H3A 118.0 . . ?
C3 C4 C5 116.4(2) . . ?
C3 C4 C24 123.7(2) . . ?
C5 C4 C24 119.9(2) . . ?
C4 C5 C6 122.7(2) . . ?
C4 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 C7 117.8(2) . . ?
C1 C6 C7 121.07(19) . . ?
O2 C7 C6 115.18(17) . . ?
O2 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
O2 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
O2 C8 C9 114.03(17) . . ?
O2 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
O2 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C14 121.1(2) . . ?
C10 C9 C8 117.9(2) . . ?
C14 C9 C8 120.5(2) . . ?
C9 C10 C11 122.0(2) . . ?
C9 C10 H10A 119.0 . . ?
C11 C10 H10A 119.0 . . ?
C12 C11 C10 116.0(2) . . ?
C12 C11 C33 123.0(2) . . ?
C10 C11 C33 120.6(2) . . ?
C13 C12 C11 124.4(2) . . ?
C13 C12 H12A 117.8 . . ?
C11 C12 H12A 117.8 . . ?
C12 C13 C14 118.9(2) . . ?
C12 C13 C42 121.2(2) . . ?
C14 C13 C42 119.5(2) . . ?
O3 C14 C9 120.6(2) . . ?
O3 C14 C13 123.4(2) . . ?
C9 C14 C13 116.0(2) . . ?
C18 C15 C17 105.0(2) . . ?
C18 C15 C2 112.27(18) . . ?
C17 C15 C2 112.61(19) . . ?
C18 C15 C16 112.2(2) . . ?
C17 C15 C16 106.1(2) . . ?
C2 C15 C16 108.5(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 117.5(3) . . ?
C19 C18 C15 121.0(2) . . ?
C23 C18 C15 121.2(2) . . ?
C19 C18 Na2 83.17(16) . 7 ?
C23 C18 Na2 87.30(15) . 7 ?
C15 C18 Na2 103.83(14) . 7 ?
C18 C19 C20 120.5(3) . . ?
C18 C19 Na2 68.61(14) . 7 ?
C20 C19 Na2 96.2(2) . 7 ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
Na2 C19 H19A 105.0 7 . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
C20 C21 C22 118.6(3) . . ?
C20 C21 H21A 120.7 . . ?
C22 C21 H21A 120.7 . . ?
C21 C22 C23 120.8(4) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C18 C23 C22 120.9(3) . . ?
C18 C23 Na2 65.21(14) . 7 ?
C22 C23 Na2 96.09(19) . 7 ?
C18 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
Na2 C23 H23A 108.5 7 . ?
C27 C24 C26 112.9(3) . . ?
C27 C24 C25 109.4(3) . . ?
C26 C24 C25 105.3(3) . . ?
C27 C24 C4 109.2(2) . . ?
C26 C24 C4 108.8(2) . . ?
C25 C24 C4 111.3(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 116.4(4) . . ?
C28 C27 C24 120.6(3) . . ?
C32 C27 C24 123.0(3) . . ?
C27 C28 C29 120.9(5) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C32 121.3(6) . . ?
C30 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
C27 C32 C31 121.3(5) . . ?
C27 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C36 C33 C34 108.1(3) . . ?
C36 C33 C11 109.4(2) . . ?
C34 C33 C11 112.0(2) . . ?
C36 C33 C35 111.6(2) . . ?
C34 C33 C35 107.7(3) . . ?
C11 C33 C35 108.1(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 117.3(3) . . ?
C37 C36 C33 119.0(2) . . ?
C41 C36 C33 123.7(3) . . ?
C38 C37 C36 122.3(3) . . ?
C38 C37 H37A 118.9 . . ?
C36 C37 H37A 118.9 . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C40 C39 C38 118.8(3) . . ?
C40 C39 H39A 120.6 . . ?
C38 C39 H39A 120.6 . . ?
C41 C40 C39 121.2(3) . . ?
C41 C40 H40A 119.4 . . ?
C39 C40 H40A 119.4 . . ?
C40 C41 C36 120.3(3) . . ?
C40 C41 H41A 119.9 . . ?
C36 C41 H41A 119.9 . . ?
C45 C42 C43 113.1(2) . . ?
C45 C42 C44 104.7(2) . . ?
C43 C42 C44 106.7(2) . . ?
C45 C42 C13 113.25(19) . . ?
C43 C42 C13 107.9(2) . . ?
C44 C42 C13 111.1(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 117.6(3) . . ?
C46 C45 C42 123.0(3) . . ?
C50 C45 C42 119.2(3) . . ?
C46 C45 Na1 75.87(15) . 7 ?
C50 C45 Na1 86.43(17) . 7 ?
C42 C45 Na1 111.37(14) . 7 ?
C45 C46 C47 119.5(4) . . ?
C45 C46 Na1 75.48(14) . 7 ?
C47 C46 Na1 87.24(18) . 7 ?
C45 C46 H46A 120.2 . . ?
C47 C46 H46A 120.2 . . ?
Na1 C46 H46A 107.3 7 . ?
C48 C47 C46 120.6(4) . . ?
C48 C47 Na1 87.7(2) . 7 ?
C46 C47 Na1 65.31(15) . 7 ?
C48 C47 H47A 119.7 . . ?
C46 C47 H47A 119.7 . . ?
Na1 C47 H47A 117.5 7 . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C48 C49 C50 120.7(4) . . ?
C48 C49 H49A 119.7 . . ?
C50 C49 H49A 119.7 . . ?
C49 C50 C45 121.6(3) . . ?
C49 C50 Na1 87.9(2) . 7 ?
C45 C50 Na1 66.36(16) . 7 ?
C49 C50 H50A 119.2 . . ?
C45 C50 H50A 119.2 . . ?
Na1 C50 H50A 116.7 7 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O3 2.2774(18) . ?
Na1 O1 2.3018(17) . ?
Na1 O3 2.3176(17) 7 ?
Na1 C45 2.788(3) 7 ?
Na1 C46 2.792(3) 7 ?
Na1 O2 3.019(2) . ?
Na1 C50 3.037(3) 7 ?
Na1 C47 3.070(3) 7 ?
Na1 Na2 3.1090(12) . ?
Na1 Na1 3.2027(17) 7 ?
Na1 Na2 3.3013(13) 7 ?
Na2 O2 2.2033(17) . ?
Na2 O1 2.2639(16) 7 ?
Na2 O1 2.4799(18) . ?
Na2 O3 2.7126(19) . ?
Na2 C18 2.721(2) 7 ?
Na2 C19 2.902(3) 7 ?
Na2 C23 2.994(3) 7 ?
Na2 Na2 3.144(2) 7 ?
Na2 Na1 3.3013(13) 7 ?
O1 C1 1.325(2) . ?
O1 Na2 2.2639(16) 7 ?
O2 C7 1.418(3) . ?
O2 C8 1.429(3) . ?
O3 C14 1.317(3) . ?
O3 Na1 2.3176(17) 7 ?
C1 C2 1.422(3) . ?
C1 C6 1.428(3) . ?
C2 C3 1.406(3) . ?
C2 C15 1.541(3) . ?
C3 C4 1.380(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.385(3) . ?
C4 C24 1.549(3) . ?
C5 C6 1.387(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.503(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.499(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.386(3) . ?
C9 C14 1.417(3) . ?
C10 C11 1.394(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.386(3) . ?
C11 C33 1.537(4) . ?
C12 C13 1.375(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.438(3) . ?
C13 C42 1.554(3) . ?
C15 C18 1.532(3) . ?
C15 C17 1.538(3) . ?
C15 C16 1.547(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.382(4) . ?
C18 C23 1.384(4) . ?
C18 Na2 2.721(2) 7 ?
C19 C20 1.388(5) . ?
C19 Na2 2.902(3) 7 ?
C19 H19A 0.9300 . ?
C20 C21 1.353(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.366(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.390(4) . ?
C22 H22A 0.9300 . ?
C23 Na2 2.994(3) 7 ?
C23 H23A 0.9300 . ?
C24 C27 1.520(4) . ?
C24 C26 1.531(4) . ?
C24 C25 1.537(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.355(5) . ?
C27 C32 1.365(4) . ?
C28 C29 1.396(8) . ?
C28 H28A 0.9300 . ?
C29 C30 1.340(13) . ?
C29 H29A 0.9300 . ?
C30 C31 1.292(10) . ?
C30 H30A 0.9300 . ?
C31 C32 1.381(7) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C36 1.531(4) . ?
C33 C34 1.535(4) . ?
C33 C35 1.543(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.377(4) . ?
C36 C41 1.402(4) . ?
C37 C38 1.370(4) . ?
C37 H37A 0.9300 . ?
C38 C39 1.377(5) . ?
C38 H38A 0.9300 . ?
C39 C40 1.376(5) . ?
C39 H39A 0.9300 . ?
C40 C41 1.376(5) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 C45 1.527(4) . ?
C42 C43 1.528(4) . ?
C42 C44 1.547(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.381(4) . ?
C45 C50 1.392(4) . ?
C45 Na1 2.788(3) 7 ?
C46 C47 1.416(5) . ?
C46 Na1 2.792(3) 7 ?
C46 H46A 0.9300 . ?
C47 C48 1.359(6) . ?
C47 Na1 3.070(3) 7 ?
C47 H47A 0.9300 . ?
C48 C49 1.345(7) . ?
C48 H48A 0.9300 . ?
C49 C50 1.373(5) . ?
C49 H49A 0.9300 . ?
C50 Na1 3.037(3) 7 ?
C50 H50A 0.9300 . ?
