#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/16/7011649.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_7011649
loop_
_publ_author_name
'Beer, Paul D.'
'Brindley, Giles D.'
'Danny Fox, O.'
'Grieve, Alan'
'Ogden, Mark I.'
'Szemes, Fridrich'
'Drew, Michael G. B.'
_publ_section_title
;
 Acid-amide calixarene ligands for uranyl and lanthanide ions:
 synthesis, structure, coordination and extraction studies
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3101
_journal_paper_doi               10.1039/b202442j
_journal_year                    2002
_chemical_formula_sum            'C129 H197 N4 Na2 O18.5'
_chemical_formula_weight         2145.89
_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                 99.008(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.60(5)
_cell_length_b                   24.30(3)
_cell_length_c                   29.79(4)
_cell_measurement_temperature    293(2)
_cell_volume                     27598(6)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1645
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23584
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9352
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1358
_refine_ls_number_reflns         23584
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.2520
_refine_ls_R_factor_gt           0.1091
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1683P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2843
_refine_ls_wR_factor_ref         0.3533
_reflns_number_gt                8240
_reflns_number_total             23584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202442j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1683P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1683P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        27593(57)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C129 H197 N4 Na2 O18.50'
_cod_database_code               7011649
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.31225(6) 0.27546(10) 0.18563(7) 0.0670(6) Uani 1 d . . .
Na2 Na 0.24126(6) 0.28171(9) 0.24744(8) 0.0661(6) Uani 1 d . . .
C11 C 0.35731(16) 0.1230(2) 0.1284(2) 0.0649(16) Uani 1 d . . .
C12 C 0.36928(17) 0.0921(3) 0.0943(2) 0.0690(17) Uani 1 d . . .
H12 H 0.3876 0.0674 0.1022 0.083 Uiso 1 calc R . .
C13 C 0.3545(2) 0.0975(3) 0.0491(3) 0.088(2) Uani 1 d . . .
C14 C 0.32698(19) 0.1332(3) 0.0371(2) 0.0801(19) Uani 1 d . . .
H14 H 0.3170 0.1366 0.0068 0.096 Uiso 1 calc R . .
C15 C 0.31356(15) 0.1654(2) 0.0710(2) 0.0627(16) Uani 1 d . . .
C16 C 0.32859(15) 0.1588(2) 0.1163(2) 0.0593(15) Uani 1 d . . .
C17 C 0.28463(15) 0.2088(2) 0.0558(2) 0.0595(15) Uani 1 d . . .
H17A H 0.2684 0.1949 0.0301 0.071 Uiso 1 calc R . .
H17B H 0.2716 0.2163 0.0804 0.071 Uiso 1 calc R . .
C21 C 0.30169(13) 0.2609(2) 0.04249(18) 0.0505(14) Uani 1 d . . .
C22 C 0.31438(16) 0.2639(3) 0.0011(2) 0.0691(17) Uani 1 d . . .
H22 H 0.3097 0.2346 -0.0191 0.083 Uiso 1 calc R . .
C23 C 0.33353(15) 0.3081(3) -0.0116(2) 0.0653(16) Uani 1 d . . .
C24 C 0.34017(16) 0.3511(3) 0.0202(2) 0.0702(17) Uani 1 d . . .
H24 H 0.3529 0.3815 0.0131 0.084 Uiso 1 calc R . .
C25 C 0.32849(16) 0.3496(2) 0.0611(2) 0.0632(16) Uani 1 d . . .
C26 C 0.30773(15) 0.3069(2) 0.07044(18) 0.0571(15) Uani 1 d . . .
C27 C 0.34113(18) 0.3944(3) 0.0963(2) 0.083(2) Uani 1 d . . .
H27A H 0.3379 0.4302 0.0819 0.099 Uiso 1 calc R . .
H27B H 0.3270 0.3931 0.1205 0.099 Uiso 1 calc R . .
C31 C 0.37954(16) 0.3869(2) 0.1164(2) 0.0623(16) Uani 1 d . . .
C32 C 0.40594(19) 0.4069(3) 0.0954(2) 0.0812(19) Uani 1 d . . .
H32 H 0.3998 0.4294 0.0701 0.097 Uiso 1 calc R . .
C33 C 0.4412(2) 0.3962(3) 0.1091(3) 0.092(2) Uani 1 d . . .
C34 C 0.44940(17) 0.3648(3) 0.1500(3) 0.081(2) Uani 1 d . . .
H34 H 0.4728 0.3577 0.1615 0.097 Uiso 1 calc R . .
C35 C 0.42353(19) 0.3445(3) 0.1731(2) 0.0786(19) Uani 1 d . . .
C36 C 0.38792(17) 0.3562(3) 0.1565(2) 0.0714(18) Uani 1 d . . .
C37 C 0.43527(18) 0.3065(3) 0.2149(2) 0.084(2) Uani 1 d . . .
H37A H 0.4584 0.3177 0.2298 0.101 Uiso 1 calc R . .
H37B H 0.4191 0.3107 0.2365 0.101 Uiso 1 calc R . .
C41 C 0.43640(18) 0.2456(3) 0.2009(2) 0.0754(18) Uani 1 d . . .
C42 C 0.46679(16) 0.2254(3) 0.1865(2) 0.0740(18) Uani 1 d . . .
H42 H 0.4862 0.2485 0.1878 0.089 Uiso 1 calc R . .
C43 C 0.46896(16) 0.1732(3) 0.1708(2) 0.0704(17) Uani 1 d . . .
C44 C 0.43992(15) 0.1399(3) 0.1690(2) 0.0648(16) Uani 1 d . . .
H44 H 0.4407 0.1043 0.1576 0.078 Uiso 1 calc R . .
C45 C 0.40938(15) 0.1581(3) 0.1837(2) 0.0603(15) Uani 1 d . . .
C46 C 0.40808(15) 0.2088(3) 0.2007(2) 0.0598(15) Uani 1 d . . .
C47 C 0.37649(15) 0.1199(3) 0.1764(2) 0.0703(17) Uani 1 d . . .
H47A H 0.3838 0.0822 0.1832 0.084 Uiso 1 calc R . .
H47B H 0.3607 0.1306 0.1972 0.084 Uiso 1 calc R . .
O150 O 0.31505(10) 0.18955(16) 0.14866(13) 0.0686(11) Uani 1 d . . .
O250 O 0.29238(9) 0.30920(15) 0.11065(12) 0.0584(10) Uani 1 d . . .
O350 O 0.36085(10) 0.33754(17) 0.17828(14) 0.0716(11) Uani 1 d . . .
O450 O 0.37834(10) 0.22988(16) 0.21774(13) 0.0673(11) Uani 1 d . . .
C251 C 0.25652(15) 0.3290(2) 0.1015(2) 0.0627(16) Uani 1 d . . .
H25A H 0.2431 0.3063 0.0783 0.075 Uiso 1 calc R . .
H25B H 0.2563 0.3664 0.0900 0.075 Uiso 1 calc R . .
C252 C 0.23932(17) 0.3279(2) 0.1440(2) 0.0572(15) Uani 1 d . . .
O253 O 0.25836(11) 0.31719(16) 0.18098(14) 0.0668(11) Uani 1 d . . .
O254 O 0.20712(12) 0.33758(18) 0.13828(14) 0.0771(12) Uani 1 d . . .
C100 C 0.3683(3) 0.0614(4) 0.0125(3) 0.116(3) Uani 1 d . . .
C101 C 0.3542(5) 0.0780(6) -0.0336(5) 0.260(9) Uani 1 d . . .
H10A H 0.3661 0.1105 -0.0414 0.312 Uiso 1 calc R . .
H10B H 0.3296 0.0855 -0.0357 0.312 Uiso 1 calc R . .
H10C H 0.3576 0.0488 -0.0543 0.312 Uiso 1 calc R . .
C102 C 0.3580(5) -0.0004(6) 0.0202(5) 0.243(7) Uani 1 d . . .
H10D H 0.3332 -0.0051 0.0109 0.292 Uiso 1 calc R . .
H10E H 0.3641 -0.0095 0.0518 0.292 Uiso 1 calc R . .
H10F H 0.3705 -0.0241 0.0025 0.292 Uiso 1 calc R . .
C103 C 0.4073(4) 0.0655(7) 0.0177(5) 0.242(8) Uani 1 d . . .
H10G H 0.4162 0.0356 0.0018 0.291 Uiso 1 calc R . .
H10H H 0.4170 0.0636 0.0493 0.291 Uiso 1 calc R . .
H10I H 0.4136 0.0998 0.0053 0.291 Uiso 1 calc R . .
C200 C 0.3449(2) 0.3101(3) -0.0580(2) 0.087(2) Uani 1 d . . .
C201 C 0.3658(3) 0.2543(5) -0.0651(3) 0.155(4) Uani 1 d . . .
H20A H 0.3813 0.2606 -0.0869 0.186 Uiso 1 calc R . .
H20B H 0.3494 0.2259 -0.0761 0.186 Uiso 1 calc R . .
H20C H 0.3792 0.2432 -0.0367 0.186 Uiso 1 calc R . .
C202 C 0.3116(3) 0.3089(4) -0.0954(3) 0.136(3) Uani 1 d . . .
H20D H 0.3184 0.3154 -0.1246 0.163 Uiso 1 calc R . .
H20E H 0.2955 0.3370 -0.0892 0.163 Uiso 1 calc R . .
H20F H 0.3005 0.2736 -0.0954 0.163 Uiso 1 calc R . .
C203 C 0.3683(4) 0.3572(6) -0.0646(4) 0.234(8) Uani 1 d . . .
H20G H 0.3558 0.3911 -0.0628 0.280 Uiso 1 calc R . .
H20H H 0.3756 0.3542 -0.0939 0.280 Uiso 1 calc R . .
H20I H 0.3885 0.3565 -0.0413 0.280 Uiso 1 calc R . .
C300 C 0.4697(2) 0.4200(4) 0.0849(3) 0.105(3) Uani 1 d . . .
C301 C 0.5043(3) 0.3972(5) 0.1012(4) 0.175(5) Uani 1 d . . .
H30A H 0.5219 0.4192 0.0902 0.209 Uiso 1 calc R . .
H30B H 0.5055 0.3601 0.0903 0.209 Uiso 1 calc R . .
H30C H 0.5084 0.3972 0.1338 0.209 Uiso 1 calc R . .
C302 C 0.4713(3) 0.4810(5) 0.0907(5) 0.214(7) Uani 1 d . . .
H30D H 0.4698 0.4902 0.1216 0.257 Uiso 1 calc R . .
H30E H 0.4522 0.4977 0.0709 0.257 Uiso 1 calc R . .
H30F H 0.4931 0.4944 0.0832 0.257 Uiso 1 calc R . .
C303 C 0.4604(3) 0.4087(7) 0.0343(5) 0.231(7) Uani 1 d . . .
H30G H 0.4364 0.4188 0.0241 0.277 Uiso 1 calc R . .
H30H H 0.4635 0.3703 0.0286 0.277 Uiso 1 calc R . .
H30I H 0.4754 0.4300 0.0181 0.277 Uiso 1 calc R . .
C400 C 0.50388(17) 0.1511(3) 0.1571(3) 0.086(2) Uani 1 d . . .
C401 C 0.5256(2) 0.1243(4) 0.1980(3) 0.127(3) Uani 1 d . . .
H40A H 0.5488 0.1171 0.1916 0.152 Uiso 1 calc R . .
H40B H 0.5148 0.0903 0.2047 0.152 Uiso 1 calc R . .
H40C H 0.5270 0.1485 0.2238 0.152 Uiso 1 calc R . .
C402 C 0.4971(3) 0.1079(6) 0.1200(4) 0.186(6) Uani 1 d . . .
H40D H 0.5191 0.0927 0.1145 0.223 Uiso 1 calc R . .
H40E H 0.4853 0.1245 0.0925 0.223 Uiso 1 calc R . .
H40F H 0.4828 0.0791 0.1293 0.223 Uiso 1 calc R . .
C403 C 0.5243(2) 0.1986(4) 0.1381(4) 0.144(4) Uani 1 d . . .
H40G H 0.5315 0.2250 0.1617 0.172 Uiso 1 calc R . .
H40H H 0.5094 0.2163 0.1134 0.172 Uiso 1 calc R . .
H40I H 0.5446 0.1840 0.1273 0.172 Uiso 1 calc R . .
C451 C 0.37959(17) 0.2183(3) 0.2646(2) 0.0812(19) Uani 1 d . . .
H45A H 0.4037 0.2192 0.2800 0.097 Uiso 1 calc R . .
H45B H 0.3701 0.1819 0.2684 0.097 Uiso 1 calc R . .
C452 C 0.35823(15) 0.2610(3) 0.2844(2) 0.0607(15) Uani 1 d . . .
O453 O 0.34807(12) 0.30221(19) 0.26209(15) 0.0810(13) Uani 1 d . . .
N454 N 0.35163(14) 0.2529(2) 0.32706(19) 0.0806(16) Uani 1 d . . .
C460 C 0.3659(2) 0.2065(4) 0.3541(3) 0.107(3) Uani 1 d D . .
H46A H 0.3712 0.2179 0.3856 0.128 Uiso 1 calc R . .
H46B H 0.3877 0.1956 0.3444 0.128 Uiso 1 calc R . .
C461 C 0.3417(2) 0.1571(3) 0.3510(3) 0.108(3) Uani 1 d D . .
H46C H 0.3363 0.1460 0.3194 0.130 Uiso 1 calc R . .
H46D H 0.3199 0.1682 0.3607 0.130 Uiso 1 calc R . .
C462 C 0.3563(4) 0.1062(5) 0.3796(4) 0.193(6) Uani 1 d D . .
H46E H 0.3711 0.1200 0.4065 0.231 Uiso 1 calc R . .
H46F H 0.3365 0.0882 0.3898 0.231 Uiso 1 calc R . .
C463 C 0.3755(6) 0.0652(8) 0.3606(7) 0.346(14) Uani 1 d D . .
H46G H 0.3845 0.0390 0.3842 0.416 Uiso 1 calc R . .
H46H H 0.3954 0.0821 0.3498 0.416 Uiso 1 calc R . .
C465 C 0.3746(13) 0.0178(18) 0.2844(13) 0.83(7) Uani 1 d D . .
C464 C 0.3530(6) 0.0332(8) 0.3201(8) 0.42(2) Uani 1 d D . .
H46L H 0.3434 0.0002 0.3316 0.506 Uiso 1 calc R . .
H46M H 0.3336 0.0562 0.3066 0.506 Uiso 1 calc R . .
C470 C 0.3280(2) 0.2900(3) 0.3467(2) 0.094(2) Uani 1 d D . .
H47C H 0.3130 0.2683 0.3632 0.112 Uiso 1 calc R . .
H47D H 0.3130 0.3087 0.3222 0.112 Uiso 1 calc R . .
C471 C 0.3468(3) 0.3318(4) 0.3779(3) 0.135(3) Uani 1 d D . .
H47E H 0.3612 0.3546 0.3614 0.162 Uiso 1 calc R . .
H47F H 0.3622 0.3134 0.4023 0.162 Uiso 1 calc R . .
C472 C 0.3208(4) 0.3676(5) 0.3977(4) 0.186(5) Uani 1 d D . .
H47G H 0.3047 0.3453 0.4120 0.224 Uiso 1 calc R . .
H47H H 0.3074 0.3903 0.3744 0.224 Uiso 1 calc R . .
C473 C 0.3451(6) 0.4044(9) 0.4345(8) 0.385(18) Uani 1 d D . .
H47I H 0.3488 0.3840 0.4628 0.463 Uiso 1 calc R . .
H47J H 0.3678 0.4076 0.4246 0.463 Uiso 1 calc R . .
C474 C 0.3346(8) 0.4572(9) 0.4442(11) 0.47(2) Uani 1 d D . .
H47K H 0.3113 0.4557 0.4525 0.563 Uiso 1 calc R . .
H47L H 0.3334 0.4800 0.4172 0.563 Uiso 1 calc R . .
C475 C 0.3604(8) 0.4839(8) 0.4838(7) 0.395(19) Uani 1 d D . .
H47M H 0.3770 0.4568 0.4972 0.475 Uiso 1 calc R . .
H47N H 0.3475 0.4975 0.5065 0.475 Uiso 1 calc R . .
H47O H 0.3727 0.5137 0.4722 0.475 Uiso 1 calc R . .
C51 C 0.20259(16) 0.3497(2) 0.3769(2) 0.0651(16) Uani 1 d . . .
C52 C 0.18783(16) 0.3465(3) 0.4177(2) 0.0745(18) Uani 1 d . . .
H52 H 0.1777 0.3780 0.4278 0.089 Uiso 1 calc R . .
C53 C 0.18776(18) 0.2986(4) 0.4431(2) 0.085(2) Uani 1 d . . .
C54 C 0.20351(17) 0.2513(3) 0.4277(2) 0.0757(18) Uani 1 d . . .
H54 H 0.2043 0.2188 0.4443 0.091 Uiso 1 calc R . .
C55 C 0.21834(15) 0.2532(2) 0.38665(19) 0.0582(15) Uani 1 d . . .
C56 C 0.21795(15) 0.3019(3) 0.36334(19) 0.0613(15) Uani 1 d . . .
C57 C 0.23246(15) 0.2004(2) 0.36977(19) 0.0624(16) Uani 1 d . . .
H57A H 0.2415 0.1772 0.3954 0.075 Uiso 1 calc R . .
H57B H 0.2516 0.2087 0.3533 0.075 Uiso 1 calc R . .
C61 C 0.20371(16) 0.1700(2) 0.3388(2) 0.0625(16) Uani 1 d . . .
C62 C 0.17603(18) 0.1440(2) 0.3569(2) 0.0734(18) Uani 1 d . . .
H62 H 0.1771 0.1430 0.3883 0.088 Uiso 1 calc R . .
C63 C 0.14727(16) 0.1199(2) 0.3298(2) 0.0654(17) Uani 1 d . . .
C64 C 0.14666(17) 0.1244(2) 0.2829(2) 0.0673(16) Uani 1 d . . .
H64 H 0.1274 0.1097 0.2640 0.081 Uiso 1 calc R . .
C65 C 0.17202(15) 0.1486(2) 0.26265(19) 0.0571(15) Uani 1 d . . .
C66 C 0.20241(15) 0.1698(2) 0.2918(2) 0.0583(15) Uani 1 d . . .
C67 C 0.16731(15) 0.1583(2) 0.21173(19) 0.0597(15) Uani 1 d . . .
H67A H 0.1595 0.1246 0.1959 0.072 Uiso 1 calc R . .
H67B H 0.1896 0.1687 0.2030 0.072 Uiso 1 calc R . .
C71 C 0.14046(16) 0.2036(2) 0.19813(19) 0.0621(16) Uani 1 d . . .
C72 C 0.10455(16) 0.1915(3) 0.18999(19) 0.0635(16) Uani 1 d . . .
H72 H 0.0974 0.1551 0.1916 0.076 Uiso 1 calc R . .
C73 C 0.07912(18) 0.2324(3) 0.1795(2) 0.0795(19) Uani 1 d . . .
C74 C 0.09029(16) 0.2870(3) 0.17782(19) 0.0644(16) Uani 1 d . . .
H74 H 0.0737 0.3147 0.1709 0.077 Uiso 1 calc R . .
C75 C 0.12572(15) 0.3006(2) 0.18635(18) 0.0552(14) Uani 1 d . . .
C76 C 0.15108(15) 0.2587(2) 0.19466(17) 0.0519(14) Uani 1 d . . .
C77 C 0.13623(14) 0.3613(2) 0.18895(18) 0.0543(14) Uani 1 d . . .
H77A H 0.1592 0.3654 0.1801 0.065 Uiso 1 calc R . .
H77B H 0.1196 0.3823 0.1679 0.065 Uiso 1 calc R . .
C81 C 0.13704(14) 0.3834(2) 0.23671(19) 0.0517(14) Uani 1 d . . .
C82 C 0.10503(16) 0.3984(2) 0.2503(2) 0.0634(16) Uani 1 d . . .
H82 H 0.0846 0.3965 0.2291 0.076 Uiso 1 calc R . .
C83 C 0.10264(15) 0.4161(2) 0.2949(2) 0.0614(15) Uani 1 d . . .
C84 C 0.13402(18) 0.4179(2) 0.3255(2) 0.0702(17) Uani 1 d . . .
H84 H 0.1332 0.4296 0.3550 0.084 Uiso 1 calc R . .
C85 C 0.16654(16) 0.4029(2) 0.3141(2) 0.0602(15) Uani 1 d . . .
C86 C 0.16677(14) 0.3885(2) 0.2673(2) 0.0497(14) Uani 1 d . . .
C87 C 0.19935(15) 0.4018(2) 0.3493(2) 0.0648(16) Uani 1 d . . .
H87A H 0.2197 0.4055 0.3342 0.078 Uiso 1 calc R . .
H87B H 0.1991 0.4331 0.3696 0.078 Uiso 1 calc R . .
O550 O 0.23338(11) 0.30168(17) 0.32402(14) 0.0798(12) Uani 1 d . . .
O650 O 0.23020(9) 0.19013(14) 0.27244(12) 0.0531(9) Uani 1 d . . .
O750 O 0.18652(9) 0.27029(14) 0.19985(12) 0.0575(10) Uani 1 d . . .
O850 O 0.20025(9) 0.37561(15) 0.25576(12) 0.0594(10) Uani 1 d . . .
C651 C 0.25321(16) 0.1472(2) 0.2623(2) 0.0712(18) Uani 1 d . . .
H65A H 0.2401 0.1203 0.2424 0.085 Uiso 1 calc R . .
H65B H 0.2633 0.1287 0.2902 0.085 Uiso 1 calc R . .
C652 C 0.28260(15) 0.1712(3) 0.2392(2) 0.0642(16) Uani 1 d . . .
O653 O 0.28645(10) 0.22070(19) 0.23771(14) 0.0729(12) Uani 1 d . . .
O654 O 0.30126(12) 0.13524(18) 0.22418(16) 0.0850(13) Uani 1 d . . .
C500 C 0.1723(3) 0.2958(4) 0.4881(3) 0.114(3) Uani 1 d . . .
C501 C 0.1983(3) 0.2881(7) 0.5248(4) 0.223(8) Uani 1 d . . .
H50A H 0.1880 0.2758 0.5504 0.268 Uiso 1 calc R . .
H50B H 0.2104 0.3221 0.5322 0.268 Uiso 1 calc R . .
H50C H 0.2145 0.2608 0.5175 0.268 Uiso 1 calc R . .
C502 C 0.1490(5) 0.2415(7) 0.4872(5) 0.249(8) Uani 1 d . . .
H50D H 0.1640 0.2105 0.4960 0.299 Uiso 1 calc R . .
H50E H 0.1366 0.2358 0.4571 0.299 Uiso 1 calc R . .
H50F H 0.1326 0.2456 0.5080 0.299 Uiso 1 calc R . .
C503 C 0.1434(4) 0.3380(6) 0.4883(4) 0.217(7) Uani 1 d . . .
H50G H 0.1378 0.3414 0.5184 0.260 Uiso 1 calc R . .
H50H H 0.1229 0.3264 0.4679 0.260 Uiso 1 calc R . .
H50I H 0.1511 0.3730 0.4785 0.260 Uiso 1 calc R . .
C600 C 0.11897(18) 0.0894(3) 0.3503(2) 0.0795(19) Uani 1 d . . .
C601 C 0.1203(3) 0.1030(6) 0.4001(4) 0.209(6) Uani 1 d . . .
H60A H 0.0968 0.1066 0.4067 0.251 Uiso 1 calc R . .
H60B H 0.1327 0.1369 0.4069 0.251 Uiso 1 calc R . .
H60C H 0.1321 0.0739 0.4183 0.251 Uiso 1 calc R . .
C602 C 0.0822(2) 0.1082(4) 0.3286(3) 0.134(3) Uani 1 d . . .
H60D H 0.0810 0.1106 0.2963 0.160 Uiso 1 calc R . .
H60E H 0.0773 0.1437 0.3405 0.160 Uiso 1 calc R . .
H60F H 0.0651 0.0821 0.3357 0.160 Uiso 1 calc R . .
C603 C 0.1222(4) 0.0291(5) 0.3419(6) 0.240(8) Uani 1 d . . .
H60G H 0.1173 0.0219 0.3099 0.288 Uiso 1 calc R . .
H60H H 0.1057 0.0094 0.3569 0.288 Uiso 1 calc R . .
H60I H 0.1455 0.0171 0.3537 0.288 Uiso 1 calc R . .
C700 C 0.03916(18) 0.2185(3) 0.1695(3) 0.086(2) Uani 1 d . . .
C701 C 0.0306(2) 0.1709(4) 0.1947(4) 0.148(4) Uani 1 d . . .
H70A H 0.0350 0.1788 0.2267 0.178 Uiso 1 calc R . .
H70B H 0.0447 0.1403 0.1883 0.178 Uiso 1 calc R . .
H70C H 0.0062 0.1619 0.1859 0.178 Uiso 1 calc R . .
C702 C 0.0306(3) 0.2073(8) 0.1217(4) 0.269(10) Uani 1 d . . .
H70D H 0.0155 0.1757 0.1171 0.323 Uiso 1 calc R . .
H70E H 0.0517 0.2003 0.1094 0.323 Uiso 1 calc R . .
H70F H 0.0188 0.2386 0.1066 0.323 Uiso 1 calc R . .
C703 C 0.0153(2) 0.2637(3) 0.1775(4) 0.144(4) Uani 1 d . . .
H70G H 0.0179 0.2936 0.1572 0.173 Uiso 1 calc R . .
H70H H 0.0210 0.2762 0.2083 0.173 Uiso 1 calc R . .
H70I H -0.0085 0.2508 0.1720 0.173 Uiso 1 calc R . .
C800 C 0.06649(18) 0.4332(3) 0.3059(3) 0.085(2) Uani 1 d . . .
C801 C 0.04086(18) 0.3869(3) 0.2973(3) 0.099(2) Uani 1 d . . .
H80A H 0.0361 0.3793 0.2653 0.118 Uiso 1 calc R . .
H80B H 0.0194 0.3969 0.3078 0.118 Uiso 1 calc R . .
H80C H 0.0505 0.3547 0.3133 0.118 Uiso 1 calc R . .
C802 C 0.0517(2) 0.4820(4) 0.2765(3) 0.126(3) Uani 1 d . . .
H80D H 0.0677 0.5124 0.2813 0.151 Uiso 1 calc R . .
H80E H 0.0295 0.4928 0.2846 0.151 Uiso 1 calc R . .
H80F H 0.0484 0.4715 0.2450 0.151 Uiso 1 calc R . .
C803 C 0.0698(2) 0.4513(4) 0.3552(3) 0.124(3) Uani 1 d . . .
H80G H 0.0763 0.4203 0.3747 0.148 Uiso 1 calc R . .
H80H H 0.0478 0.4657 0.3609 0.148 Uiso 1 calc R . .
H80I H 0.0875 0.4793 0.3611 0.148 Uiso 1 calc R . .
C851 C 0.21800(16) 0.4219(2) 0.2407(2) 0.0694(17) Uani 1 d . . .
H85A H 0.2115 0.4550 0.2555 0.083 Uiso 1 calc R . .
H85B H 0.2113 0.4264 0.2081 0.083 Uiso 1 calc R . .
C852 C 0.25694(15) 0.4128(2) 0.2520(2) 0.0570(15) Uani 1 d . . .
O853 O 0.26808(9) 0.37429(16) 0.27806(13) 0.0639(10) Uani 1 d . . .
N854 N 0.27881(13) 0.4462(2) 0.23433(17) 0.0655(13) Uani 1 d . . .
C860 C 0.26647(19) 0.4918(3) 0.2050(2) 0.085(2) Uani 1 d D . .
H86A H 0.2828 0.5223 0.2114 0.102 Uiso 1 calc R . .
H86B H 0.2439 0.5038 0.2119 0.102 Uiso 1 calc R . .
C861 C 0.2626(2) 0.4778(3) 0.1544(3) 0.099(2) Uani 1 d D . .
H86C H 0.2842 0.4607 0.1486 0.119 Uiso 1 calc R . .
H86D H 0.2440 0.4509 0.1475 0.119 Uiso 1 calc R . .
C862 C 0.2545(3) 0.5265(4) 0.1221(3) 0.128(3) Uani 1 d D . .
H86E H 0.2321 0.5424 0.1259 0.153 Uiso 1 calc R . .
H86F H 0.2724 0.5546 0.1295 0.153 Uiso 1 calc R . .
C863 C 0.2533(5) 0.5085(5) 0.0729(4) 0.214(7) Uani 1 d D . .
H86G H 0.2747 0.4883 0.0711 0.257 Uiso 1 calc R . .
H86H H 0.2340 0.4827 0.0658 0.257 Uiso 1 calc R . .
C864 C 0.2494(7) 0.5510(8) 0.0367(6) 0.346(12) Uani 1 d D . .
H86I H 0.2691 0.5762 0.0412 0.415 Uiso 1 calc R . .
H86J H 0.2280 0.5718 0.0368 0.415 Uiso 1 calc R . .
C865 C 0.2482(8) 0.5188(15) -0.0099(6) 0.51(3) Uani 1 d D . .
H86K H 0.2664 0.4915 -0.0068 0.612 Uiso 1 calc R . .
H86L H 0.2516 0.5442 -0.0335 0.612 Uiso 1 calc R . .
H86M H 0.2258 0.5011 -0.0176 0.612 Uiso 1 calc R . .
C870 C 0.31634(18) 0.4340(3) 0.2414(3) 0.092(2) Uani 1 d D . .
H87C H 0.3255 0.4422 0.2136 0.110 Uiso 1 calc R . .
H87D H 0.3196 0.3949 0.2474 0.110 Uiso 1 calc R . .
C871 C 0.3373(3) 0.4653(4) 0.2797(4) 0.144(4) Uani 1 d D . .
H87E H 0.3293 0.4555 0.3079 0.173 Uiso 1 calc R . .
H87F H 0.3332 0.5044 0.2747 0.173 Uiso 1 calc R . .
C872 C 0.3761(3) 0.4541(6) 0.2841(6) 0.237(8) Uani 1 d D . .
H87G H 0.3791 0.4153 0.2914 0.284 Uiso 1 calc R . .
H87H H 0.3821 0.4586 0.2539 0.284 Uiso 1 calc R . .
C873 C 0.4032(5) 0.4824(13) 0.3146(9) 0.47(2) Uani 1 d D . .
H87I H 0.4132 0.5103 0.2970 0.564 Uiso 1 calc R . .
H87J H 0.4217 0.4560 0.3246 0.564 Uiso 1 calc R . .
C874 C 0.3938(7) 0.5096(12) 0.3556(9) 0.49(3) Uani 1 d D . .
H87K H 0.3814 0.4835 0.3720 0.592 Uiso 1 calc R . .
H87L H 0.3780 0.5400 0.3463 0.592 Uiso 1 calc R . .
C875 C 0.4262(5) 0.5315(11) 0.3877(9) 0.373(15) Uani 1 d D . .
H87M H 0.4282 0.5699 0.3841 0.447 Uiso 1 d . . .
H87N H 0.4472 0.5136 0.3797 0.447 Uiso 1 d . . .
H87O H 0.4244 0.5221 0.4183 0.447 Uiso 1 d . . .
N900 N 0.4541(5) 0.2305(8) 0.0260(7) 0.317(9) Uiso 1 d . . .
C901 C 0.4329(5) 0.2406(7) 0.0517(7) 0.234(7) Uiso 1 d . . .
C902 C 0.4040(2) 0.2401(3) 0.0740(3) 0.104(2) Uiso 1 d . . .
H90A H 0.3843 0.2246 0.0544 0.125 Uiso 1 calc R . .
H90B H 0.3986 0.2770 0.0819 0.125 Uiso 1 calc R . .
H90C H 0.4091 0.2183 0.1011 0.125 Uiso 1 calc R . .
N910 N 0.0870(4) 0.2656(6) 0.3745(6) 0.252(6) Uiso 1 d . . .
C911 C 0.1040(3) 0.2673(5) 0.3459(5) 0.153(4) Uiso 1 d . . .
C912 C 0.1242(2) 0.2668(4) 0.3118(3) 0.117(3) Uiso 1 d . . .
H91A H 0.1485 0.2624 0.3248 0.140 Uiso 1 calc R . .
H91B H 0.1213 0.3009 0.2953 0.140 Uiso 1 calc R . .
H91C H 0.1172 0.2368 0.2915 0.140 Uiso 1 calc R . .
O920 O 0.2733(2) 0.0336(4) 0.1942(3) 0.187(3) Uiso 1 d . . .
C921 C 0.2499(7) 0.0451(9) 0.1572(9) 0.269(9) Uiso 1 d . . .
C922 C 0.2182(7) 0.0341(9) 0.1551(7) 0.332(12) Uiso 1 d . . .
H92A H 0.2050 0.0528 0.1296 0.398 Uiso 1 calc R . .
H92B H 0.2103 0.0459 0.1825 0.398 Uiso 1 calc R . .
H92C H 0.2148 -0.0049 0.1515 0.398 Uiso 1 calc R . .
C923 C 0.2639(8) 0.0459(13) 0.1176(11) 0.449(18) Uiso 1 d . . .
H92D H 0.2522 0.0188 0.0970 0.539 Uiso 1 calc R . .
H92E H 0.2884 0.0376 0.1241 0.539 Uiso 1 calc R . .
H92F H 0.2606 0.0817 0.1040 0.539 Uiso 1 calc R . .
C931 C -0.0169(8) 0.3927(13) 0.4222(11) 0.225(12) Uiso 0.50 d P . .
H93A H -0.0004 0.3663 0.4134 0.270 Uiso 0.50 calc PR . .
H93B H -0.0341 0.3732 0.4368 0.270 Uiso 0.50 calc PR . .
C930 C -0.0355(8) 0.4260(12) 0.3793(10) 0.230(13) Uiso 0.50 d P . .
H93C H -0.0413 0.4623 0.3886 0.276 Uiso 0.50 calc PR . .
H93D H -0.0566 0.4073 0.3662 0.276 Uiso 0.50 calc PR . .
H93E H -0.0200 0.4287 0.3573 0.276 Uiso 0.50 calc PR . .
O932 O 0.0043(10) 0.4417(16) 0.4578(13) 0.395(18) Uiso 0.50 d P . .
H932 H -0.0114 0.4635 0.4657 0.473 Uiso 0.50 d P . .
O940 O 0.0507(6) 0.2375(9) 0.4599(8) 0.232(8) Uiso 0.50 d P A 2
H940 H 0.0708 0.2438 0.4609 0.279 Uiso 0.50 d P B 2
C941 C 0.0435(10) 0.2076(16) 0.4956(14) 0.268(16) Uiso 0.50 d P A 2
H94A H 0.0547 0.1718 0.4963 0.321 Uiso 0.50 calc PR A 2
H94B H 0.0184 0.2023 0.4938 0.321 Uiso 0.50 calc PR A 2
C942 C 0.0581(6) 0.2409(10) 0.5377(8) 0.155(8) Uiso 0.50 d P A 2
H94D H 0.0821 0.2309 0.5476 0.185 Uiso 0.50 calc PR A 2
H94E H 0.0446 0.2333 0.5615 0.185 Uiso 0.50 calc PR A 2
H94F H 0.0567 0.2794 0.5305 0.185 Uiso 0.50 calc PR A 2
O950 O 0.5644(5) 0.2981(7) 0.0530(6) 0.176(6) Uiso 0.50 d P C 3
O951 O 0.4652(5) 0.4544(8) 0.2578(7) 0.226(8) Uiso 0.50 d P D 3
O952 O 0.0358(6) 0.3393(9) 0.4420(8) 0.255(9) Uiso 0.50 d P E 3
O953 O 0.4949(8) 0.5415(11) 0.2713(8) 0.303(13) Uiso 0.50 d P . 3
O954 O 0.0444(6) 0.1247(9) 0.4775(7) 0.235(8) Uiso 0.50 d P F 3
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
_geom_angle_publ_flag
O253 Na1 O150 117.84(17) . . ?
O253 Na1 O653 79.54(16) . . ?
O150 Na1 O653 82.22(18) . . ?
O253 Na1 O250 68.74(15) . . ?
O150 Na1 O250 84.21(16) . . ?
O653 Na1 O250 134.09(17) . . ?
O253 Na1 O350 115.00(18) . . ?
O150 Na1 O350 114.23(17) . . ?
O653 Na1 O350 144.07(17) . . ?
O250 Na1 O350 80.98(15) . . ?
O253 Na1 O453 107.44(17) . . ?
O150 Na1 O453 125.46(17) . . ?
O653 Na1 O453 77.54(18) . . ?
O250 Na1 O453 142.66(18) . . ?
O350 Na1 O453 66.87(16) . . ?
O253 Na1 O450 163.69(17) . . ?
O150 Na1 O450 72.90(14) . . ?
O653 Na1 O450 90.47(16) . . ?
O250 Na1 O450 126.52(14) . . ?
O350 Na1 O450 66.71(16) . . ?
O453 Na1 O450 57.39(14) . . ?
O253 Na1 Na2 40.94(12) . . ?
O150 Na1 Na2 112.03(12) . . ?
O653 Na1 Na2 41.08(12) . . ?
O250 Na1 Na2 108.08(13) . . ?
O350 Na1 Na2 133.52(14) . . ?
O453 Na1 Na2 83.13(14) . . ?
O450 Na1 Na2 125.20(13) . . ?
O653 Na2 O253 79.32(16) . . ?
O653 Na2 O750 117.63(18) . . ?
O253 Na2 O750 83.15(17) . . ?
O653 Na2 O550 116.98(17) . . ?
O253 Na2 O550 145.35(18) . . ?
O750 Na2 O550 111.02(17) . . ?
O653 Na2 O650 67.95(16) . . ?
O253 Na2 O650 133.47(16) . . ?
O750 Na2 O650 83.80(14) . . ?
O550 Na2 O650 80.64(15) . . ?
O653 Na2 O853 109.26(18) . . ?
O253 Na2 O853 80.09(16) . . ?
O750 Na2 O853 125.74(15) . . ?
O550 Na2 O853 65.87(15) . . ?
O650 Na2 O853 140.99(17) . . ?
O653 Na2 O850 164.99(17) . . ?
O253 Na2 O850 90.74(15) . . ?
O750 Na2 O850 71.69(14) . . ?
O550 Na2 O850 66.08(14) . . ?
O650 Na2 O850 126.43(15) . . ?
O853 Na2 O850 57.44(14) . . ?
O653 Na2 Na1 41.86(13) . . ?
O253 Na2 Na1 39.93(11) . . ?
O750 Na2 Na1 112.01(15) . . ?
O550 Na2 Na1 136.74(14) . . ?
O650 Na2 Na1 108.12(12) . . ?
O853 Na2 Na1 85.46(12) . . ?
O850 Na2 Na1 125.04(11) . . ?
C12 C11 C16 118.7(6) . . ?
C12 C11 C47 119.6(5) . . ?
C16 C11 C47 121.6(6) . . ?
C13 C12 C11 121.6(6) . . ?
C14 C13 C12 119.7(7) . . ?
C14 C13 C100 120.7(8) . . ?
C12 C13 C100 119.6(7) . . ?
C13 C14 C15 120.7(7) . . ?
C16 C15 C14 118.4(6) . . ?
C16 C15 C17 122.3(5) . . ?
C14 C15 C17 119.2(6) . . ?
O150 C16 C15 117.8(5) . . ?
O150 C16 C11 121.4(6) . . ?
C15 C16 C11 120.8(6) . . ?
C21 C17 C15 108.8(4) . . ?
C26 C21 C22 115.9(5) . . ?
C26 C21 C17 123.8(5) . . ?
C22 C21 C17 120.2(5) . . ?
C23 C22 C21 123.7(6) . . ?
C22 C23 C24 116.2(6) . . ?
C22 C23 C200 121.0(6) . . ?
C24 C23 C200 122.8(6) . . ?
C25 C24 C23 122.0(6) . . ?
C24 C25 C26 119.2(6) . . ?
C24 C25 C27 118.5(6) . . ?
C26 C25 C27 122.2(6) . . ?
C25 C26 C21 122.5(5) . . ?
C25 C26 O250 118.6(5) . . ?
C21 C26 O250 118.9(5) . . ?
C31 C27 C25 111.7(5) . . ?
C32 C31 C36 119.4(6) . . ?
C32 C31 C27 121.9(6) . . ?
C36 C31 C27 118.6(6) . . ?
C31 C32 C33 124.5(7) . . ?
C32 C33 C34 115.5(7) . . ?
C32 C33 C300 122.6(8) . . ?
C34 C33 C300 121.8(8) . . ?
C35 C34 C33 122.0(7) . . ?
C34 C35 C36 119.4(7) . . ?
C34 C35 C37 117.6(6) . . ?
C36 C35 C37 122.8(6) . . ?
O350 C36 C31 118.8(6) . . ?
O350 C36 C35 122.1(6) . . ?
C31 C36 C35 119.1(6) . . ?
C41 C37 C35 111.6(5) . . ?
C42 C41 C46 117.6(6) . . ?
C42 C41 C37 118.7(6) . . ?
C46 C41 C37 123.7(6) . . ?
C43 C42 C41 122.2(6) . . ?
C42 C43 C44 117.9(6) . . ?
C42 C43 C400 120.8(6) . . ?
C44 C43 C400 121.2(6) . . ?
C43 C44 C45 121.6(6) . . ?
C46 C45 C44 119.8(6) . . ?
C46 C45 C47 121.5(5) . . ?
C44 C45 C47 118.5(6) . . ?
C45 C46 C41 120.7(6) . . ?
C45 C46 O450 123.3(5) . . ?
C41 C46 O450 116.0(6) . . ?
C11 C47 C45 111.8(5) . . ?
C16 O150 Na1 148.0(3) . . ?
C26 O250 C251 111.5(4) . . ?
C26 O250 Na1 131.3(3) . . ?
C251 O250 Na1 116.5(3) . . ?
C36 O350 Na1 152.5(4) . . ?
C451 O450 C46 112.0(4) . . ?
C451 O450 Na1 107.6(3) . . ?
C46 O450 Na1 139.6(3) . . ?
O250 C251 C252 111.5(5) . . ?
O254 C252 O253 126.4(5) . . ?
O254 C252 C251 116.0(6) . . ?
O253 C252 C251 117.6(6) . . ?
C252 O253 Na1 123.1(4) . . ?
C252 O253 Na2 127.9(4) . . ?
Na1 O253 Na2 99.12(18) . . ?
C101 C100 C103 107.5(12) . . ?
C101 C100 C13 112.8(9) . . ?
C103 C100 C13 110.0(8) . . ?
C101 C100 C102 109.6(11) . . ?
C103 C100 C102 108.7(11) . . ?
C13 C100 C102 108.3(9) . . ?
C203 C200 C23 114.5(7) . . ?
C203 C200 C202 111.5(9) . . ?
C23 C200 C202 109.1(6) . . ?
C203 C200 C201 107.6(9) . . ?
C23 C200 C201 108.5(6) . . ?
C202 C200 C201 105.2(7) . . ?
C301 C300 C302 108.6(9) . . ?
C301 C300 C303 108.9(9) . . ?
C302 C300 C303 107.1(10) . . ?
C301 C300 C33 112.9(8) . . ?
C302 C300 C33 110.2(8) . . ?
C303 C300 C33 109.0(8) . . ?
C401 C400 C402 107.4(8) . . ?
C401 C400 C403 111.4(7) . . ?
C402 C400 C403 106.6(8) . . ?
C401 C400 C43 109.3(6) . . ?
C402 C400 C43 111.8(6) . . ?
C403 C400 C43 110.4(6) . . ?
O450 C451 C452 108.2(5) . . ?
O453 C452 N454 122.3(6) . . ?
O453 C452 C451 119.9(6) . . ?
N454 C452 C451 117.7(6) . . ?
C452 O453 Na1 110.8(4) . . ?
C452 N454 C460 121.8(6) . . ?
C452 N454 C470 120.4(6) . . ?
C460 N454 C470 117.7(6) . . ?
N454 C460 C461 114.2(7) . . ?
C460 C461 C462 115.5(8) . . ?
C463 C462 C461 120.6(12) . . ?
C462 C463 C464 113.2(15) . . ?
C465 C464 C463 111.5(18) . . ?
N454 C470 C471 113.2(7) . . ?
C470 C471 C472 110.1(8) . . ?
C471 C472 C473 103.4(11) . . ?
C474 C473 C472 120.0(17) . . ?
C473 C474 C475 111.5(18) . . ?
C56 C51 C52 116.6(6) . . ?
C56 C51 C87 123.1(6) . . ?
C52 C51 C87 120.2(6) . . ?
C53 C52 C51 123.2(6) . . ?
C52 C53 C54 117.9(6) . . ?
C52 C53 C500 122.7(7) . . ?
C54 C53 C500 119.3(7) . . ?
C53 C54 C55 120.2(6) . . ?
C56 C55 C54 119.1(6) . . ?
C56 C55 C57 122.7(5) . . ?
C54 C55 C57 118.1(6) . . ?
C55 C56 C51 123.0(6) . . ?
C55 C56 O550 116.8(5) . . ?
C51 C56 O550 120.3(5) . . ?
C55 C57 C61 110.3(5) . . ?
C66 C61 C62 118.1(6) . . ?
C66 C61 C57 121.3(5) . . ?
C62 C61 C57 120.5(6) . . ?
C63 C62 C61 123.0(6) . . ?
C62 C63 C64 115.6(6) . . ?
C62 C63 C600 121.8(6) . . ?
C64 C63 C600 122.5(6) . . ?
C65 C64 C63 125.2(6) . . ?
C64 C65 C66 117.6(5) . . ?
C64 C65 C67 121.9(6) . . ?
C66 C65 C67 120.3(5) . . ?
O650 C66 C61 120.5(5) . . ?
O650 C66 C65 119.2(5) . . ?
C61 C66 C65 120.3(5) . . ?
C65 C67 C71 110.4(4) . . ?
C72 C71 C76 118.6(5) . . ?
C72 C71 C67 120.5(5) . . ?
C76 C71 C67 120.9(5) . . ?
C73 C72 C71 122.0(6) . . ?
C74 C73 C72 118.2(6) . . ?
C74 C73 C700 120.0(6) . . ?
C72 C73 C700 121.8(6) . . ?
C75 C74 C73 121.3(6) . . ?
C74 C75 C76 119.8(5) . . ?
C74 C75 C77 119.0(5) . . ?
C76 C75 C77 121.1(5) . . ?
O750 C76 C75 121.5(5) . . ?
O750 C76 C71 118.7(5) . . ?
C75 C76 C71 119.9(5) . . ?
C81 C77 C75 110.9(4) . . ?
C86 C81 C82 118.2(5) . . ?
C86 C81 C77 123.6(5) . . ?
C82 C81 C77 118.2(5) . . ?
C81 C82 C83 122.6(5) . . ?
C84 C83 C82 116.4(5) . . ?
C84 C83 C800 125.0(6) . . ?
C82 C83 C800 118.6(6) . . ?
C83 C84 C85 123.6(6) . . ?
C84 C85 C86 116.1(5) . . ?
C84 C85 C87 121.5(6) . . ?
C86 C85 C87 122.4(5) . . ?
C81 C86 O850 121.6(5) . . ?
C81 C86 C85 122.7(5) . . ?
O850 C86 C85 115.5(5) . . ?
C51 C87 C85 112.5(5) . . ?
C56 O550 Na2 159.1(4) . . ?
C66 O650 C651 111.9(4) . . ?
C66 O650 Na2 130.2(3) . . ?
C651 O650 Na2 117.6(3) . . ?
C76 O750 Na2 150.0(3) . . ?
C86 O850 C851 113.8(4) . . ?
C86 O850 Na2 138.1(3) . . ?
C851 O850 Na2 107.9(3) . . ?
O650 C651 C652 110.1(5) . . ?
O653 C652 O654 126.4(6) . . ?
O653 C652 C651 119.9(6) . . ?
O654 C652 C651 113.7(6) . . ?
C652 O653 Na2 121.7(4) . . ?
C652 O653 Na1 130.2(4) . . ?
Na2 O653 Na1 97.1(2) . . ?
C501 C500 C503 122.4(10) . . ?
C501 C500 C53 111.3(9) . . ?
C503 C500 C53 110.9(8) . . ?
C501 C500 C502 103.8(11) . . ?
C503 C500 C502 98.4(10) . . ?
C53 C500 C502 108.2(8) . . ?
C603 C600 C601 112.7(9) . . ?
C603 C600 C63 109.1(7) . . ?
C601 C600 C63 111.8(7) . . ?
C603 C600 C602 108.5(9) . . ?
C601 C600 C602 103.5(8) . . ?
C63 C600 C602 111.2(6) . . ?
C702 C700 C701 109.1(10) . . ?
C702 C700 C703 104.2(10) . . ?
C701 C700 C703 108.3(7) . . ?
C702 C700 C73 107.2(7) . . ?
C701 C700 C73 112.0(7) . . ?
C703 C700 C73 115.5(6) . . ?
C801 C800 C803 109.8(6) . . ?
C801 C800 C802 107.9(7) . . ?
C803 C800 C802 107.3(7) . . ?
C801 C800 C83 111.0(6) . . ?
C803 C800 C83 110.0(6) . . ?
C802 C800 C83 110.8(6) . . ?
O850 C851 C852 109.0(5) . . ?
O853 C852 N854 121.5(5) . . ?
O853 C852 C851 119.0(5) . . ?
N854 C852 C851 119.5(5) . . ?
C852 O853 Na2 110.6(4) . . ?
C852 N854 C860 122.3(5) . . ?
C852 N854 C870 119.5(5) . . ?
C860 N854 C870 117.9(5) . . ?
N854 C860 C861 113.4(6) . . ?
C862 C861 C860 115.3(6) . . ?
C863 C862 C861 110.8(8) . . ?
C864 C863 C862 118.9(12) . . ?
C863 C864 C865 106.2(15) . . ?
N854 C870 C871 114.3(7) . . ?
C870 C871 C872 112.7(10) . . ?
C873 C872 C871 125.5(14) . . ?
C872 C873 C874 118.7(16) . . ?
C873 C874 C875 112.4(18) . . ?
N900 C901 C902 164(2) . . ?
N910 C911 C912 177.4(15) . . ?
C922 C921 O920 122(3) . . ?
C922 C921 C923 118(3) . . ?
O920 C921 C923 114(3) . . ?
C930 C931 O932 105(3) . . ?
O940 C941 C942 106(3) . . ?
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 O253 2.299(5) . ?
Na1 O150 2.370(5) . ?
Na1 O653 2.378(5) . ?
Na1 O250 2.390(5) . ?
Na1 O350 2.443(5) . ?
Na1 O453 2.557(5) . ?
Na1 O450 2.808(5) . ?
Na1 Na2 3.536(4) . ?
Na2 O653 2.341(5) . ?
Na2 O253 2.347(5) . ?
Na2 O750 2.369(5) . ?
Na2 O550 2.398(5) . ?
Na2 O650 2.406(5) . ?
Na2 O853 2.582(5) . ?
Na2 O850 2.810(5) . ?
C11 C12 1.398(8) . ?
C11 C16 1.411(8) . ?
C11 C47 1.504(8) . ?
C12 C13 1.386(9) . ?
C13 C14 1.374(9) . ?
C13 C100 1.555(11) . ?
C14 C15 1.436(9) . ?
C15 C16 1.393(8) . ?
C15 C17 1.550(8) . ?
C16 O150 1.385(7) . ?
C17 C21 1.508(8) . ?
C21 C26 1.391(8) . ?
C21 C22 1.399(8) . ?
C22 C23 1.389(8) . ?
C23 C24 1.406(8) . ?
C23 C200 1.514(9) . ?
C24 C25 1.365(8) . ?
C25 C26 1.366(8) . ?
C25 C27 1.536(8) . ?
C26 O250 1.418(6) . ?
C27 C31 1.521(9) . ?
C31 C32 1.367(9) . ?
C31 C36 1.403(9) . ?
C32 C33 1.383(10) . ?
C33 C34 1.430(10) . ?
C33 C300 1.522(10) . ?
C34 C35 1.388(9) . ?
C35 C36 1.415(9) . ?
C35 C37 1.561(9) . ?
C36 O350 1.390(7) . ?
C37 C41 1.539(9) . ?
C41 C42 1.399(9) . ?
C41 C46 1.412(9) . ?
C42 C43 1.360(9) . ?
C43 C44 1.377(8) . ?
C43 C400 1.563(9) . ?
C44 C45 1.393(8) . ?
C45 C46 1.335(8) . ?
C45 C47 1.560(8) . ?
C46 O450 1.421(7) . ?
O250 C251 1.451(6) . ?
O450 C451 1.417(7) . ?
C251 C252 1.518(8) . ?
C252 O254 1.250(7) . ?
C252 O253 1.253(7) . ?
C100 C101 1.453(15) . ?
C100 C103 1.492(14) . ?
C100 C102 1.577(15) . ?
C200 C203 1.489(13) . ?
C200 C202 1.565(11) . ?
C200 C201 1.608(12) . ?
C300 C301 1.460(12) . ?
C300 C302 1.492(13) . ?
C300 C303 1.518(14) . ?
C400 C401 1.514(10) . ?
C400 C402 1.520(11) . ?
C400 C403 1.555(11) . ?
C451 C452 1.502(8) . ?
C452 O453 1.232(7) . ?
C452 N454 1.350(8) . ?
N454 C460 1.443(9) . ?
N454 C470 1.467(8) . ?
C460 C461 1.515(10) . ?
C461 C462 1.554(11) . ?
C462 C463 1.413(14) . ?
C463 C464 1.575(16) . ?
C465 C464 1.495(19) . ?
C470 C471 1.489(9) . ?
C471 C472 1.517(11) . ?
C472 C473 1.601(15) . ?
C473 C474 1.389(16) . ?
C474 C475 1.563(17) . ?
C51 C56 1.393(8) . ?
C51 C52 1.422(8) . ?
C51 C87 1.504(8) . ?
C52 C53 1.389(9) . ?
C53 C54 1.409(9) . ?
C53 C500 1.552(10) . ?
C54 C55 1.430(8) . ?
C55 C56 1.370(8) . ?
C55 C57 1.511(8) . ?
C56 O550 1.395(7) . ?
C57 C61 1.519(8) . ?
C61 C66 1.395(8) . ?
C61 C62 1.418(8) . ?
C62 C63 1.396(9) . ?
C63 C64 1.399(8) . ?
C63 C600 1.524(9) . ?
C64 C65 1.360(8) . ?
C65 C66 1.441(8) . ?
C65 C67 1.517(8) . ?
C66 O650 1.386(6) . ?
C67 C71 1.523(8) . ?
C71 C72 1.401(8) . ?
C71 C76 1.409(8) . ?
C72 C73 1.398(9) . ?
C73 C74 1.397(9) . ?
C73 C700 1.562(9) . ?
C74 C75 1.391(8) . ?
C75 C76 1.407(7) . ?
C75 C77 1.527(8) . ?
C76 O750 1.382(6) . ?
C77 C81 1.517(8) . ?
C81 C86 1.355(7) . ?
C81 C82 1.408(8) . ?
C82 C83 1.411(8) . ?
C83 C84 1.398(8) . ?
C83 C800 1.541(9) . ?
C84 C85 1.399(8) . ?
C85 C86 1.440(8) . ?
C85 C87 1.513(8) . ?
C86 O850 1.423(6) . ?
O650 C651 1.433(6) . ?
O850 C851 1.425(6) . ?
C651 C652 1.531(8) . ?
C652 O653 1.214(7) . ?
C652 O654 1.259(7) . ?
C500 C501 1.375(13) . ?
C500 C503 1.516(14) . ?
C500 C502 1.594(17) . ?
C600 C603 1.496(13) . ?
C600 C601 1.513(12) . ?
C600 C602 1.535(10) . ?
C700 C702 1.437(13) . ?
C700 C701 1.445(11) . ?
C700 C703 1.475(10) . ?
C800 C801 1.494(9) . ?
C800 C803 1.517(10) . ?
C800 C802 1.533(10) . ?
C851 C852 1.505(8) . ?
C852 O853 1.248(6) . ?
C852 N854 1.337(7) . ?
N854 C860 1.445(8) . ?
N854 C870 1.461(8) . ?
C860 C861 1.529(8) . ?
C861 C862 1.527(9) . ?
C862 C863 1.524(12) . ?
C863 C864 1.485(15) . ?
C864 C865 1.588(16) . ?
C870 C871 1.497(10) . ?
C871 C872 1.510(12) . ?
C872 C873 1.447(14) . ?
C873 C874 1.485(18) . ?
C874 C875 1.547(17) . ?
N900 C901 1.23(2) . ?
C901 C902 1.38(2) . ?
N910 C911 1.154(16) . ?
C911 C912 1.375(14) . ?
O920 C921 1.34(2) . ?
C921 C922 1.25(3) . ?
C921 C923 1.37(3) . ?
C931 C930 1.59(3) . ?
C931 O932 1.72(4) . ?
O940 C941 1.35(4) . ?
C941 C942 1.52(4) . ?
O953 O953 1.39(5) 6_656 ?
