#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/55/4075514.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_4075514
loop_
_publ_author_name
'Hsueh, Mao-Lin'
'Ko, Bao-Tsan'
'Athar, Taimur'
'Lin, Chu-Chieh'
'Wu, Tzong-Ming'
'Hsu, Sung-Fu'
_publ_section_title
;
 Synthesis, Structure, and Catalytic Studies of Mixed
 Lithium−Magnesium and Sodium−Magnesium Complexes: 
 Highly Isospecific Initiators for Polymerization of Methyl Methacrylate
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4144
_journal_paper_doi               10.1021/om0603363
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C62 H93 Na4 O4.5'
_chemical_formula_weight         1002.32
_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                 101.804(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.162(3)
_cell_length_b                   14.5967(10)
_cell_length_c                   28.070(2)
_cell_measurement_reflns_used    4621
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.901
_cell_measurement_theta_min      2.287
_cell_volume                     14503.3(19)
_computing_cell_refinement       'Bruker SAINT (Siemens, 1996)'
_computing_data_collection       'Bruker SMART (Siemens 1996)'
_computing_data_reduction        'Bruker SAINT'
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'phi and omega 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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39947
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpied
_exptl_crystal_F_000             4360
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         14135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0688
_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)+(0.1150P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                7689
_reflns_number_total             14135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0603363si20060602_051056.cif
_cod_data_source_block           kb41am
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        14503.1(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C62 H93 Na4 O4.50'
_cod_database_code               4075514
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 0.09546(3) 0.79261(6) 0.31267(3) 0.0568(3) Uani 1 1 d .
Na2 Na 0.01183(3) 0.79859(7) 0.30738(4) 0.0667(3) Uani 1 1 d .
Na3 Na 0.15776(3) 0.78707(6) 0.26302(4) 0.0623(3) Uani 1 1 d .
Na4 Na 0.16418(3) 0.82285(7) 0.38453(4) 0.0706(3) Uani 1 1 d .
O1 O 0.04435(4) 0.78193(10) 0.24570(6) 0.0500(4) Uani 1 1 d .
O2 O 0.14344(5) 0.90159(10) 0.31283(6) 0.0553(4) Uani 1 1 d .
O3 O 0.05822(5) 0.80647(12) 0.36783(6) 0.0624(5) Uani 1 1 d .
O4 O 0.14889(4) 0.70235(9) 0.32846(6) 0.0494(4) Uani 1 1 d .
O5 O 0.0000 1.330(2) 0.2500 0.78(8) Uani 1 2 d S
C1 C 0.07048(6) 0.78546(14) 0.21831(8) 0.0431(5) Uani 1 1 d .
C2 C 0.08136(6) 0.70624(15) 0.19432(8) 0.0464(6) Uani 1 1 d .
C3 C 0.10862(7) 0.71700(16) 0.16622(9) 0.0519(6) Uani 1 1 d .
H3A H 0.1155 0.6656 0.1505 0.062 Uiso 1 1 calc R
C4 C 0.12631(7) 0.79966(17) 0.16012(9) 0.0543(6) Uani 1 1 d .
C5 C 0.11609(7) 0.87453(16) 0.18502(9) 0.0524(6) Uani 1 1 d .
H5A H 0.1275 0.9307 0.1820 0.063 Uiso 1 1 calc R
C6 C 0.08952(6) 0.86902(14) 0.21433(8) 0.0445(5) Uani 1 1 d .
C7 C 0.07999(6) 0.95408(15) 0.24128(9) 0.0507(6) Uani 1 1 d .
H7A H 0.0723 0.9321 0.2708 0.061 Uiso 1 1 calc R
C8 C 0.11372(7) 1.01698(15) 0.25795(9) 0.0511(6) Uani 1 1 d .
C9 C 0.11453(8) 1.10486(16) 0.23851(10) 0.0579(6) Uani 1 1 d .
H9A H 0.0943 1.1238 0.2145 0.069 Uiso 1 1 calc R
C10 C 0.14431(8) 1.16504(16) 0.25358(10) 0.0621(7) Uani 1 1 d .
C11 C 0.17375(8) 1.13416(16) 0.28912(10) 0.0630(7) Uani 1 1 d .
H11A H 0.1940 1.1736 0.2997 0.076 Uiso 1 1 calc R
C12 C 0.17508(7) 1.04761(16) 0.31011(10) 0.0597(7) Uani 1 1 d .
C13 C 0.14417(7) 0.98592(15) 0.29465(9) 0.0515(6) Uani 1 1 d .
C14 C 0.06335(7) 0.61116(16) 0.19895(10) 0.0587(7) Uani 1 1 d .
C15 C 0.07143(8) 0.57914(18) 0.25159(11) 0.0703(8) Uani 1 1 d .
H15A H 0.0982 0.5801 0.2642 0.105 Uiso 1 1 calc R
H15B H 0.0621 0.5179 0.2532 0.105 Uiso 1 1 calc R
H15C H 0.0591 0.6192 0.2706 0.105 Uiso 1 1 calc R
C16 C 0.07921(10) 0.53833(18) 0.16940(13) 0.0847(9) Uani 1 1 d .
H16A H 0.1061 0.5340 0.1807 0.127 Uiso 1 1 calc R
H16B H 0.0737 0.5551 0.1356 0.127 Uiso 1 1 calc R
H16C H 0.0678 0.4802 0.1734 0.127 Uiso 1 1 calc R
C17 C 0.02000(8) 0.6154(2) 0.18001(13) 0.0820(9) Uani 1 1 d .
H17A H 0.0092 0.5562 0.1831 0.123 Uiso 1 1 calc R
H17B H 0.0147 0.6335 0.1464 0.123 Uiso 1 1 calc R
H17C H 0.0093 0.6593 0.1988 0.123 Uiso 1 1 calc R
C18 C 0.15612(10) 0.8086(2) 0.12866(12) 0.0784(9) Uani 1 1 d .
C19 C 0.16481(14) 0.7191(3) 0.10606(18) 0.1005(14) Uani 0.80 1 d P
H19A H 0.1710 0.6733 0.1310 0.151 Uiso 0.80 1 calc PR
H19B H 0.1859 0.7275 0.0905 0.151 Uiso 0.80 1 calc PR
H19C H 0.1431 0.6998 0.0824 0.151 Uiso 0.80 1 calc PR
C19' C 0.1277(9) 0.779(2) 0.0689(11) 0.165(11) Uiso 0.20 1 d P
H19D H 0.1053 0.8166 0.0625 0.248 Uiso 0.20 1 calc PR
H19E H 0.1207 0.7159 0.0685 0.248 Uiso 0.20 1 calc PR
H19F H 0.1422 0.7905 0.0443 0.248 Uiso 0.20 1 calc PR
C20 C 0.1435(3) 0.8777(6) 0.0896(3) 0.182(5) Uani 0.80 1 d P
H20A H 0.1471 0.9382 0.1032 0.273 Uiso 0.80 1 calc PR
H20B H 0.1172 0.8685 0.0757 0.273 Uiso 0.80 1 calc PR
H20C H 0.1580 0.8709 0.0648 0.273 Uiso 0.80 1 calc PR
C20' C 0.1594(7) 0.9120(17) 0.1128(9) 0.090(7) Uiso 0.20 1 d P
H20D H 0.1715 0.9473 0.1404 0.135 Uiso 0.20 1 calc PR
H20E H 0.1345 0.9361 0.1005 0.135 Uiso 0.20 1 calc PR
H20F H 0.1740 0.9151 0.0879 0.135 Uiso 0.20 1 calc PR
C21 C 0.1924(3) 0.8346(9) 0.1618(5) 0.208(6) Uani 0.80 1 d P
H21A H 0.1917 0.8982 0.1702 0.312 Uiso 0.80 1 calc PR
H21B H 0.2130 0.8243 0.1456 0.312 Uiso 0.80 1 calc PR
H21C H 0.1960 0.7981 0.1908 0.312 Uiso 0.80 1 calc PR
C21' C 0.1995(7) 0.8228(13) 0.1663(7) 0.053(4) Uiso 0.20 1 d P
H21D H 0.2176 0.8408 0.1474 0.079 Uiso 0.20 1 calc PR
H21E H 0.2073 0.7661 0.1827 0.079 Uiso 0.20 1 calc PR
H21F H 0.1979 0.8694 0.1899 0.079 Uiso 0.20 1 calc PR
C22 C 0.04526(8) 1.00205(19) 0.21044(12) 0.0793(9) Uani 1 1 d .
H22A H 0.0511 1.0223 0.1803 0.119 Uiso 1 1 calc R
H22B H 0.0385 1.0539 0.2279 0.119 Uiso 1 1 calc R
H22C H 0.0245 0.9599 0.2038 0.119 Uiso 1 1 calc R
C23 C 0.14444(9) 1.26329(18) 0.23377(12) 0.0741(8) Uani 1 1 d .
C24 C 0.18104(15) 1.2862(3) 0.2187(3) 0.1119(18) Uani 0.80 1 d P
H24A H 0.1839 1.2479 0.1919 0.168 Uiso 0.80 1 calc PR
H24B H 0.2017 1.2759 0.2456 0.168 Uiso 0.80 1 calc PR
H24C H 0.1808 1.3493 0.2090 0.168 Uiso 0.80 1 calc PR
C24' C 0.1858(5) 1.3096(12) 0.2580(7) 0.084(5) Uiso 0.20 1 d P
H24D H 0.1878 1.3167 0.2925 0.126 Uiso 0.20 1 calc PR
H24E H 0.1879 1.3685 0.2436 0.126 Uiso 0.20 1 calc PR
H24F H 0.2058 1.2705 0.2521 0.126 Uiso 0.20 1 calc PR
C25 C 0.11226(16) 1.2783(3) 0.18831(19) 0.1106(17) Uani 0.80 1 d P
H25A H 0.0882 1.2743 0.1977 0.166 Uiso 0.80 1 calc PR
H25B H 0.1138 1.2321 0.1644 0.166 Uiso 0.80 1 calc PR
H25C H 0.1149 1.3377 0.1748 0.166 Uiso 0.80 1 calc PR
C25' C 0.1493(8) 1.2478(18) 0.1818(9) 0.131(7) Uiso 0.20 1 d P
H25D H 0.1300 1.2068 0.1656 0.196 Uiso 0.20 1 calc PR
H25E H 0.1737 1.2216 0.1822 0.196 Uiso 0.20 1 calc PR
H25F H 0.1472 1.3053 0.1649 0.196 Uiso 0.20 1 calc PR
C26 C 0.13619(16) 1.3291(2) 0.27155(19) 0.1439(19) Uani 1 1 d .
H26A H 0.1135 1.3106 0.2817 0.216 Uiso 1 1 calc R
H26B H 0.1329 1.3896 0.2579 0.216 Uiso 1 1 calc R
H26C H 0.1569 1.3292 0.2991 0.216 Uiso 1 1 calc R
C27 C 0.20871(8) 1.02188(18) 0.35086(11) 0.0716(8) Uani 1 1 d .
C28 C 0.24029(10) 1.0945(2) 0.35975(15) 0.1067(13) Uani 1 1 d .
H28A H 0.2305 1.1510 0.3698 0.160 Uiso 1 1 calc R
H28B H 0.2493 1.1044 0.3303 0.160 Uiso 1 1 calc R
H28C H 0.2607 1.0736 0.3848 0.160 Uiso 1 1 calc R
C29 C 0.19479(11) 1.0143(3) 0.39859(13) 0.1023(12) Uani 1 1 d .
H29A H 0.1748 0.9699 0.3950 0.154 Uiso 1 1 calc R
H29B H 0.1855 1.0728 0.4066 0.154 Uiso 1 1 calc R
H29C H 0.2153 0.9954 0.4241 0.154 Uiso 1 1 calc R
C30 C 0.22759(9) 0.9328(2) 0.33870(14) 0.0927(11) Uani 1 1 d .
H30A H 0.2095 0.8839 0.3344 0.139 Uiso 1 1 calc R
H30B H 0.2483 0.9179 0.3649 0.139 Uiso 1 1 calc R
H30C H 0.2368 0.9410 0.3092 0.139 Uiso 1 1 calc R
C31 C 0.08641(7) 0.81028(17) 0.40582(9) 0.0558(6) Uani 1 1 d .
C32 C 0.09552(8) 0.8921(2) 0.43429(10) 0.0684(8) Uani 1 1 d .
C33 C 0.12627(9) 0.8895(2) 0.47291(10) 0.0737(8) Uani 1 1 d .
H33A H 0.1321 0.9429 0.4910 0.088 Uiso 1 1 calc R
C34 C 0.14925(8) 0.8134(2) 0.48685(10) 0.0686(8) Uani 1 1 d .
C35 C 0.14021(7) 0.73504(19) 0.45851(9) 0.0593(7) Uani 1 1 d .
H35A H 0.1548 0.6826 0.4665 0.071 Uiso 1 1 calc R
C36 C 0.10997(7) 0.73246(17) 0.41842(8) 0.0527(6) Uani 1 1 d .
C37 C 0.10114(7) 0.64254(17) 0.39061(9) 0.0533(6) Uani 1 1 d .
H37A H 0.0879 0.6589 0.3577 0.064 Uiso 1 1 calc R
C38 C 0.13657(7) 0.59041(15) 0.38505(8) 0.0492(6) Uani 1 1 d .
C39 C 0.14805(8) 0.51239(17) 0.41253(9) 0.0594(7) Uani 1 1 d .
H39A H 0.1335 0.4920 0.4342 0.071 Uiso 1 1 calc R
C40 C 0.18039(8) 0.46354(16) 0.40898(9) 0.0612(7) Uani 1 1 d .
C41 C 0.19964(8) 0.49234(16) 0.37431(9) 0.0578(7) Uani 1 1 d .
H41A H 0.2205 0.4585 0.3701 0.069 Uiso 1 1 calc R
C42 C 0.18971(7) 0.56976(15) 0.34484(8) 0.0485(6) Uani 1 1 d .
C43 C 0.15812(6) 0.62275(14) 0.35192(8) 0.0445(5) Uani 1 1 d .
C44 C 0.07121(10) 0.9787(2) 0.42280(12) 0.0881(11) Uani 1 1 d .
C45 C 0.07017(12) 1.0116(2) 0.37167(13) 0.1032(12) Uani 1 1 d .
H45A H 0.0579 0.9666 0.3489 0.155 Uiso 1 1 calc R
H45B H 0.0955 1.0209 0.3671 0.155 Uiso 1 1 calc R
H45C H 0.0565 1.0683 0.3664 0.155 Uiso 1 1 calc R
C46 C 0.08585(14) 1.0572(3) 0.45768(15) 0.143(2) Uani 1 1 d .
H46A H 0.0681 1.1070 0.4523 0.215 Uiso 1 1 calc R
H46B H 0.1098 1.0777 0.4520 0.215 Uiso 1 1 calc R
H46C H 0.0888 1.0362 0.4907 0.215 Uiso 1 1 calc R
C47 C 0.03047(12) 0.9562(3) 0.42773(16) 0.1317(17) Uani 1 1 d .
H47A H 0.0216 0.9035 0.4083 0.197 Uiso 1 1 calc R
H47B H 0.0144 1.0076 0.4168 0.197 Uiso 1 1 calc R
H47C H 0.0301 0.9436 0.4612 0.197 Uiso 1 1 calc R
C48 C 0.18138(10) 0.8157(2) 0.53156(11) 0.0845(10) Uani 1 1 d .
C49 C 0.20938(18) 0.8903(5) 0.5283(2) 0.147(3) Uani 0.80 1 d P
H49A H 0.1982 0.9488 0.5323 0.220 Uiso 0.80 1 calc PR
H49B H 0.2164 0.8878 0.4971 0.220 Uiso 0.80 1 calc PR
H49C H 0.2315 0.8820 0.5535 0.220 Uiso 0.80 1 calc PR
C49' C 0.2170(5) 0.805(2) 0.5107(8) 0.128(9) Uani 0.20 1 d P
H49D H 0.2133 0.7575 0.4867 0.192 Uiso 0.20 1 calc PR
H49E H 0.2379 0.7897 0.5364 0.192 Uiso 0.20 1 calc PR
H49F H 0.2222 0.8618 0.4960 0.192 Uiso 0.20 1 calc PR
C50 C 0.16444(16) 0.8432(5) 0.57562(15) 0.193(3) Uani 1 1 d .
H50A H 0.1426 0.8811 0.5649 0.289 Uiso 1 1 calc R
H50B H 0.1829 0.8766 0.5985 0.289 Uiso 1 1 calc R
H50C H 0.1572 0.7891 0.5909 0.289 Uiso 1 1 calc R
C51 C 0.1989(2) 0.7249(4) 0.5439(2) 0.207(4) Uani 1 1 d .
H51A H 0.1811 0.6849 0.5544 0.311 Uiso 1 1 calc R
H51B H 0.2208 0.7315 0.5697 0.311 Uiso 1 1 calc R
H51C H 0.2063 0.6993 0.5158 0.311 Uiso 1 1 calc R
C52 C 0.07321(8) 0.5877(2) 0.41309(11) 0.0766(8) Uani 1 1 d .
H52A H 0.0673 0.5315 0.3954 0.115 Uiso 1 1 calc R
H52B H 0.0505 0.6228 0.4115 0.115 Uiso 1 1 calc R
H52C H 0.0842 0.5742 0.4465 0.115 Uiso 1 1 calc R
C53 C 0.19346(10) 0.3813(2) 0.44274(11) 0.0794(9) Uani 1 1 d .
C54 C 0.20033(19) 0.4115(4) 0.49424(14) 0.167(2) Uani 1 1 d .
H54A H 0.1766 0.4202 0.5039 0.250 Uiso 1 1 calc R
H54B H 0.2141 0.4681 0.4977 0.250 Uiso 1 1 calc R
H54C H 0.2147 0.3656 0.5145 0.250 Uiso 1 1 calc R
C55 C 0.16330(18) 0.3118(3) 0.4373(2) 0.183(3) Uani 1 1 d .
H55A H 0.1538 0.2999 0.4034 0.274 Uiso 1 1 calc R
H55B H 0.1432 0.3340 0.4518 0.274 Uiso 1 1 calc R
H55C H 0.1733 0.2562 0.4532 0.274 Uiso 1 1 calc R
C56 C 0.22839(18) 0.3364(4) 0.4320(2) 0.138(2) Uani 0.80 1 d P
H56A H 0.2238 0.3181 0.3985 0.207 Uiso 0.80 1 calc PR
H56B H 0.2345 0.2834 0.4524 0.207 Uiso 0.80 1 calc PR
H56C H 0.2491 0.3789 0.4384 0.207 Uiso 0.80 1 calc PR
C56' C 0.2369(9) 0.408(2) 0.4713(13) 0.175(11) Uiso 0.20 1 d P
H56D H 0.2470 0.3597 0.4933 0.263 Uiso 0.20 1 calc PR
H56E H 0.2363 0.4639 0.4893 0.263 Uiso 0.20 1 calc PR
H56F H 0.2526 0.4165 0.4479 0.263 Uiso 0.20 1 calc PR
C57 C 0.21222(7) 0.59453(17) 0.30628(9) 0.0553(6) Uani 1 1 d .
C58 C 0.24467(8) 0.5286(2) 0.30388(12) 0.0803(9) Uani 1 1 d .
H58A H 0.2617 0.5267 0.3350 0.120 Uiso 1 1 calc R
H58B H 0.2580 0.5494 0.2796 0.120 Uiso 1 1 calc R
H58C H 0.2347 0.4685 0.2955 0.120 Uiso 1 1 calc R
C59 C 0.18555(8) 0.5912(2) 0.25563(9) 0.0648(7) Uani 1 1 d .
H59A H 0.1748 0.5310 0.2501 0.097 Uiso 1 1 calc R
H59B H 0.1996 0.6049 0.2310 0.097 Uiso 1 1 calc R
H59C H 0.1657 0.6354 0.2543 0.097 Uiso 1 1 calc R
C60 C 0.23023(8) 0.68986(19) 0.31654(12) 0.0716(8) Uani 1 1 d .
H60A H 0.2466 0.6901 0.3481 0.107 Uiso 1 1 calc R
H60B H 0.2107 0.7349 0.3156 0.107 Uiso 1 1 calc R
H60C H 0.2446 0.7041 0.2923 0.107 Uiso 1 1 calc R
C61 C 0.0158(6) 1.2679(11) 0.2878(14) 0.435(18) Uani 1 1 d .
H61A H 0.0318 1.2253 0.2748 0.522 Uiso 1 1 calc R
H61C H -0.0048 1.2326 0.2961 0.522 Uiso 1 1 calc R
C62 C 0.0423(7) 1.3137(15) 0.3417(6) 0.412(13) Uani 1 1 d .
H62D H 0.0652 1.2794 0.3514 0.618 Uiso 1 1 calc R
H62A H 0.0279 1.3105 0.3668 0.618 Uiso 1 1 calc R
H62B H 0.0483 1.3765 0.3364 0.618 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
O3 Na1 O4 120.85(7) . .
O3 Na1 O2 118.73(7) . .
O4 Na1 O2 78.31(6) . .
O3 Na1 O1 94.16(7) . .
O4 Na1 O1 127.25(7) . .
O2 Na1 O1 120.26(7) . .
O3 Na1 C1 124.46(7) . .
O4 Na1 C1 105.89(7) . .
O2 Na1 C1 97.50(7) . .
O1 Na1 C1 30.55(6) . .
O3 Na1 C31 28.92(7) . .
O4 Na1 C31 97.50(7) . .
O2 Na1 C31 99.68(8) . .
O1 Na1 C31 123.07(8) . .
C1 Na1 C31 153.32(8) . .
O3 Na1 C6 132.01(7) . .
O4 Na1 C6 107.12(7) . .
O2 Na1 C6 70.00(6) . .
O1 Na1 C6 51.84(6) . .
C1 Na1 C6 28.75(6) . .
C31 Na1 C6 150.18(8) . .
O3 Na1 C36 50.50(6) . .
O4 Na1 C36 71.12(6) . .
O2 Na1 C36 102.34(7) . .
O1 Na1 C36 135.34(7) . .
C1 Na1 C36 158.70(8) . .
C31 Na1 C36 27.88(7) . .
C6 Na1 C36 172.31(7) . .
O3 Na2 O1 168.50(8) . 2
O3 Na2 O1 99.49(7) . .
O1 Na2 O1 91.23(6) 2 .
O3 Na2 C1 142.77(8) . 2
O1 Na2 C1 26.18(6) 2 2
O1 Na2 C1 117.39(7) . 2
O3 Na2 C17 102.44(8) . 2
O1 Na2 C17 70.40(7) 2 2
O1 Na2 C17 105.44(9) . 2
C1 Na2 C17 64.46(7) 2 2
O3 Na2 Na2 144.76(8) . 2
O1 Na2 Na2 46.56(5) 2 2
O1 Na2 Na2 45.97(5) . 2
C1 Na2 Na2 72.46(6) 2 2
C17 Na2 Na2 95.23(7) 2 2
O4 Na3 O2 79.60(6) . .
O4 Na3 C5 139.13(8) . .
O2 Na3 C5 89.52(7) . .
O4 Na3 C6 111.36(7) . .
O2 Na3 C6 72.81(6) . .
C5 Na3 C6 28.94(7) . .
O4 Na3 C4 138.24(8) . .
O2 Na3 C4 118.00(7) . .
C5 Na3 C4 28.50(7) . .
C6 Na3 C4 50.46(7) . .
O4 Na3 C3 112.06(7) . .
O2 Na3 C3 127.68(7) . .
C5 Na3 C3 47.39(7) . .
C6 Na3 C3 55.20(7) . .
C4 Na3 C3 26.59(6) . .
O4 Na3 C13 102.66(7) . .
O2 Na3 C13 23.07(6) . .
C5 Na3 C13 72.31(7) . .
C6 Na3 C13 64.49(7) . .
C4 Na3 C13 100.00(7) . .
C3 Na3 C13 117.60(7) . .
O2 Na4 O4 78.38(6) . .
O2 Na4 C36 114.98(8) . .
O4 Na4 C36 77.37(7) . .
O2 Na4 C35 143.27(8) . .
O4 Na4 C35 95.18(8) . .
C36 Na4 C35 29.93(7) . .
O2 Na4 C31 93.08(7) . .
O4 Na4 C31 89.19(7) . .
C36 Na4 C31 28.26(7) . .
C35 Na4 C31 50.39(7) . .
O2 Na4 C34 139.51(8) . .
O4 Na4 C34 122.49(8) . .
C36 Na4 C34 50.17(8) . .
C35 Na4 C34 27.34(8) . .
C31 Na4 C34 56.79(7) . .
O2 Na4 C43 102.97(7) . .
O4 Na4 C43 24.63(5) . .
C36 Na4 C43 67.95(7) . .
C35 Na4 C43 76.37(8) . .
C31 Na4 C43 89.34(7) . .
C34 Na4 C43 102.96(8) . .
C1 O1 Na2 105.14(12) . 2
C1 O1 Na2 164.10(14) . .
Na2 O1 Na2 87.47(6) 2 .
C1 O1 Na1 85.70(11) . .
Na2 O1 Na1 164.95(9) 2 .
Na2 O1 Na1 80.24(6) . .
C13 O2 Na3 114.36(15) . .
C13 O2 Na4 139.91(14) . .
Na3 O2 Na4 95.43(7) . .
C13 O2 Na1 134.01(14) . .
Na3 O2 Na1 76.45(6) . .
Na4 O2 Na1 76.86(6) . .
C31 O3 Na2 178.64(18) . .
C31 O3 Na1 95.03(14) . .
Na2 O3 Na1 86.09(7) . .
C43 O4 Na3 142.97(14) . .
C43 O4 Na1 134.66(14) . .
Na3 O4 Na1 77.68(6) . .
C43 O4 Na4 108.57(13) . .
Na3 O4 Na4 94.63(6) . .
Na1 O4 Na4 76.94(6) . .
C61 O5 C61 101(4) 2 .
O1 C1 C6 119.4(2) . .
O1 C1 C2 122.28(19) . .
C6 C1 C2 118.2(2) . .
O1 C1 Na1 63.75(11) . .
C6 C1 Na1 88.44(13) . .
C2 C1 Na1 115.86(14) . .
O1 C1 Na2 48.68(10) . 2
C6 C1 Na2 114.28(14) . 2
C2 C1 Na2 107.50(14) . 2
Na1 C1 Na2 111.72(9) . 2
C3 C2 C1 118.0(2) . .
C3 C2 C14 120.5(2) . .
C1 C2 C14 121.5(2) . .
C2 C3 C4 124.3(2) . .
C2 C3 Na3 83.45(14) . .
C4 C3 Na3 68.07(14) . .
C5 C4 C3 116.4(2) . .
C5 C4 C18 121.0(2) . .
C3 C4 C18 122.7(2) . .
C5 C4 Na3 68.72(13) . .
C3 C4 Na3 85.34(14) . .
C18 C4 Na3 113.73(18) . .
C4 C5 C6 122.7(2) . .
C4 C5 Na3 82.79(14) . .
C6 C5 Na3 80.32(13) . .
C5 C6 C1 120.2(2) . .
C5 C6 C7 119.9(2) . .
C1 C6 C7 119.8(2) . .
C5 C6 Na3 70.74(13) . .
C1 C6 Na3 89.31(12) . .
C7 C6 Na3 111.51(13) . .
C5 C6 Na1 130.59(15) . .
C1 C6 Na1 62.82(12) . .
C7 C6 Na1 79.88(13) . .
Na3 C6 Na1 59.86(5) . .
C8 C7 C6 113.23(19) . .
C8 C7 C22 114.1(2) . .
C6 C7 C22 109.4(2) . .
C9 C8 C13 120.1(2) . .
C9 C8 C7 120.9(2) . .
C13 C8 C7 119.0(2) . .
C10 C9 C8 122.7(2) . .
C11 C10 C9 116.8(2) . .
C11 C10 C23 120.5(2) . .
C9 C10 C23 122.7(3) . .
C10 C11 C12 124.0(2) . .
C11 C12 C13 119.1(2) . .
C11 C12 C27 119.4(2) . .
C13 C12 C27 121.5(2) . .
O2 C13 C8 119.9(2) . .
O2 C13 C12 122.6(2) . .
C8 C13 C12 117.4(2) . .
O2 C13 Na3 42.57(11) . .
C8 C13 Na3 103.64(14) . .
C12 C13 Na3 121.02(16) . .
C15 C14 C16 107.1(2) . .
C15 C14 C17 109.0(2) . .
C16 C14 C17 107.9(2) . .
C15 C14 C2 110.9(2) . .
C16 C14 C2 111.5(2) . .
C17 C14 C2 110.4(2) . .
C14 C17 Na2 112.71(16) . 2
C21' C18 C20 118.4(8) . .
C21' C18 C19 96.9(7) . .
C20 C18 C19 109.6(5) . .
C21' C18 C4 108.6(8) . .
C20 C18 C4 109.6(4) . .
C19 C18 C4 113.5(3) . .
C21' C18 C20' 87.0(11) . .
C20 C18 C20' 34.8(8) . .
C19 C18 C20' 132.1(9) . .
C4 C18 C20' 110.1(10) . .
C21' C18 C21 8.0(10) . .
C20 C18 C21 112.6(7) . .
C19 C18 C21 104.4(6) . .
C4 C18 C21 107.2(5) . .
C20' C18 C21 80.0(10) . .
C21' C18 C19' 149.8(13) . .
C20 C18 C19' 56.8(10) . .
C19 C18 C19' 62.6(11) . .
C4 C18 C19' 100.3(10) . .
C20' C18 C19' 91.4(13) . .
C21 C18 C19' 152.5(11) . .
C24 C23 C26 111.6(4) . .
C24 C23 C25' 58.9(11) . .
C26 C23 C25' 148.0(10) . .
C24 C23 C10 112.1(3) . .
C26 C23 C10 109.0(3) . .
C25' C23 C10 102.6(10) . .
C24 C23 C25 106.9(4) . .
C26 C23 C25 105.4(4) . .
C25' C23 C25 56.5(11) . .
C10 C23 C25 111.7(3) . .
C24 C23 C24' 41.7(6) . .
C26 C23 C24' 75.1(7) . .
C25' C23 C24' 100.6(13) . .
C10 C23 C24' 107.5(6) . .
C25 C23 C24' 137.8(7) . .
C29 C27 C30 111.9(3) . .
C29 C27 C12 108.5(3) . .
C30 C27 C12 111.2(2) . .
C29 C27 C28 105.9(3) . .
C30 C27 C28 105.6(3) . .
C12 C27 C28 113.6(2) . .
O3 C31 C36 119.6(2) . .
O3 C31 C32 122.5(2) . .
C36 C31 C32 117.9(2) . .
O3 C31 Na1 56.05(12) . .
C36 C31 Na1 88.83(15) . .
C32 C31 Na1 123.77(19) . .
O3 C31 Na4 116.32(16) . .
C36 C31 Na4 63.86(14) . .
C32 C31 Na4 86.69(17) . .
Na1 C31 Na4 60.70(6) . .
C33 C32 C31 118.0(2) . .
C33 C32 C44 121.3(2) . .
C31 C32 C44 120.7(2) . .
C32 C33 C34 125.3(3) . .
C35 C34 C33 115.9(2) . .
C35 C34 C48 122.6(2) . .
C33 C34 C48 121.5(2) . .
C35 C34 Na4 64.08(15) . .
C33 C34 Na4 84.78(17) . .
C48 C34 Na4 121.6(2) . .
C34 C35 C36 122.3(2) . .
C34 C35 Na4 88.58(18) . .
C36 C35 Na4 73.64(15) . .
C35 C36 C31 120.6(2) . .
C35 C36 C37 118.8(2) . .
C31 C36 C37 120.5(2) . .
C35 C36 Na4 76.43(16) . .
C31 C36 Na4 87.88(16) . .
C37 C36 Na4 109.37(15) . .
C35 C36 Na1 136.74(18) . .
C31 C36 Na1 63.29(13) . .
C37 C36 Na1 76.86(12) . .
Na4 C36 Na1 60.37(6) . .
C52 C37 C38 115.0(2) . .
C52 C37 C36 109.1(2) . .
C38 C37 C36 112.89(19) . .
C39 C38 C43 119.8(2) . .
C39 C38 C37 120.9(2) . .
C43 C38 C37 119.29(19) . .
C40 C39 C38 122.7(2) . .
C41 C40 C39 116.7(2) . .
C41 C40 C53 122.5(3) . .
C39 C40 C53 120.8(3) . .
C40 C41 C42 124.0(2) . .
C41 C42 C43 118.1(2) . .
C41 C42 C57 120.0(2) . .
C43 C42 C57 121.95(19) . .
O4 C43 C38 119.8(2) . .
O4 C43 C42 121.8(2) . .
C38 C43 C42 118.44(19) . .
O4 C43 Na4 46.80(10) . .
C38 C43 Na4 97.92(14) . .
C42 C43 Na4 123.34(15) . .
C45 C44 C46 108.0(3) . .
C45 C44 C32 111.4(3) . .
C46 C44 C32 112.0(3) . .
C45 C44 C47 108.4(3) . .
C46 C44 C47 108.3(3) . .
C32 C44 C47 108.8(3) . .
C51 C48 C49 113.7(5) . .
C51 C48 C34 113.0(3) . .
C49 C48 C34 112.1(3) . .
C51 C48 C49' 69.2(12) . .
C49 C48 C49' 54.4(11) . .
C34 C48 C49' 104.0(7) . .
C51 C48 C50 105.4(5) . .
C49 C48 C50 104.1(5) . .
C34 C48 C50 107.8(3) . .
C49' C48 C50 146.9(7) . .
C55 C53 C54 106.1(4) . .
C55 C53 C56 108.2(4) . .
C54 C53 C56 110.1(4) . .
C55 C53 C40 110.2(3) . .
C54 C53 C40 109.7(3) . .
C56 C53 C40 112.4(3) . .
C55 C53 C56' 145.1(12) . .
C54 C53 C56' 60.3(13) . .
C56 C53 C56' 56.6(13) . .
C40 C53 C56' 104.7(12) . .
C42 C57 C58 114.1(2) . .
C42 C57 C60 110.4(2) . .
C58 C57 C60 106.1(2) . .
C42 C57 C59 108.8(2) . .
C58 C57 C59 106.2(2) . .
C60 C57 C59 111.2(2) . .
O5 C61 C62 117.7(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O3 2.259(2) .
Na1 O4 2.3054(17) .
Na1 O2 2.3533(18) .
Na1 O1 2.3562(17) .
Na1 C1 2.620(2) .
Na1 C31 2.713(3) .
Na1 C6 2.944(2) .
Na1 C36 3.037(2) .
Na2 O3 2.1313(19) .
Na2 O1 2.2735(17) 2
Na2 O1 2.296(2) .
Na2 C1 2.922(2) 2
Na2 C17 2.960(3) 2
Na2 Na2 3.159(2) 2
Na3 O4 2.2908(18) .
Na3 O2 2.3050(19) .
Na3 C5 2.710(2) .
Na3 C6 2.830(2) .
Na3 C4 2.885(3) .
Na3 C3 3.100(3) .
Na3 C13 3.104(2) .
Na4 O2 2.3057(18) .
Na4 O4 2.3495(18) .
Na4 C36 2.693(3) .
Na4 C35 2.728(3) .
Na4 C31 2.998(3) .
Na4 C34 3.032(3) .
Na4 C43 3.055(2) .
O1 C1 1.335(3) .
O1 Na2 2.2735(17) 2
O2 C13 1.335(3) .
O3 C31 1.317(3) .
O4 C43 1.343(2) .
O5 C61 1.43(3) 2
O5 C61 1.43(3) .
C1 C6 1.416(3) .
C1 C2 1.433(3) .
C1 Na2 2.922(2) 2
C2 C3 1.392(3) .
C2 C14 1.550(3) .
C3 C4 1.392(3) .
C4 C5 1.388(3) .
C4 C18 1.533(4) .
C5 C6 1.389(3) .
C6 C7 1.529(3) .
C7 C8 1.522(3) .
C7 C22 1.540(3) .
C8 C9 1.397(3) .
C8 C13 1.420(3) .
C9 C10 1.387(4) .
C10 C11 1.377(4) .
C10 C23 1.539(4) .
C11 C12 1.391(3) .
C12 C13 1.432(3) .
C12 C27 1.536(4) .
C14 C15 1.520(4) .
C14 C16 1.530(4) .
C14 C17 1.550(4) .
C17 Na2 2.960(3) 2
C18 C21' 1.72(2) .
C18 C20 1.491(7) .
C18 C19 1.513(5) .
C18 C20' 1.58(3) .
C18 C21 1.494(11) .
C18 C19' 1.83(3) .
C23 C24 1.507(6) .
C23 C26 1.506(5) .
C23 C25' 1.52(2) .
C23 C25 1.556(6) .
C23 C24' 1.657(18) .
C27 C29 1.528(5) .
C27 C30 1.539(4) .
C27 C28 1.541(4) .
C31 C36 1.420(3) .
C31 C32 1.437(4) .
C32 C33 1.386(4) .
C32 C44 1.536(4) .
C33 C34 1.395(4) .
C34 C35 1.393(4) .
C34 C48 1.526(4) .
C35 C36 1.400(3) .
C36 C37 1.527(3) .
C37 C52 1.523(4) .
C37 C38 1.525(3) .
C38 C39 1.391(3) .
C38 C43 1.411(3) .
C39 C40 1.391(4) .
C40 C41 1.373(4) .
C40 C53 1.542(3) .
C41 C42 1.403(3) .
C42 C43 1.427(3) .
C42 C57 1.525(3) .
C44 C45 1.507(5) .
C44 C46 1.530(5) .
C44 C47 1.543(6) .
C48 C51 1.481(6) .
C48 C49 1.502(7) .
C48 C49' 1.53(2) .
C48 C50 1.541(6) .
C53 C55 1.475(6) .
C53 C54 1.483(5) .
C53 C56 1.507(6) .
C53 C56' 1.66(3) .
C57 C58 1.530(4) .
C57 C60 1.538(4) .
C57 C59 1.547(3) .
C61 C62 1.75(3) .
