#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/09/4310997.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_4310997
loop_
_publ_author_name
'Mark J. Sarsfield'
'Madeleine Helliwell'
'James Raftery'
_publ_section_title
;
 Distorted Equatorial Coordination Environments and Weakening of UO Bonds
 in Uranyl Complexes Containing NCN and NPN Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3170
_journal_page_last               3179
_journal_paper_doi               10.1021/ic035349c
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C50.5 H87.5 N6.5 Na O4 Si6 U'
_chemical_formula_weight         1279.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.386(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.344(6)
_cell_length_b                   20.471(8)
_cell_length_c                   21.209(8)
_cell_measurement_reflns_used    5500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.18
_cell_volume                     6144(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48267
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    2.810
_exptl_absorpt_correction_T_max  0.6779
_exptl_absorpt_correction_T_min  0.6033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.743
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         12567
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0355P)²+15.4250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                9813
_reflns_number_total             12567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035349csi20040329_124132_3.cif
_cod_data_source_block           s1726abs
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C50.50 H87.50 N6.50 Na O4 Si6 U'
_cod_database_code               4310997
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.369192(14) 0.227320(8) 0.115228(9) 0.03113(7) Uani 1 1 d . A .
O1 O 0.2968(3) 0.16447(17) 0.07469(17) 0.0407(9) Uani 1 1 d . . .
O2 O 0.4446(2) 0.29107(17) 0.15486(17) 0.0369(8) Uani 1 1 d . A .
N1 N 0.2991(3) 0.2446(2) 0.2154(2) 0.0345(9) Uani 1 1 d . . .
N2 N 0.3660(3) 0.14563(19) 0.2039(2) 0.0366(10) Uani 1 1 d . . .
N3 N 0.5354(3) 0.1769(2) 0.1299(2) 0.0449(11) Uani 1 1 d . . .
N4 N 0.4618(4) 0.1994(2) 0.0294(2) 0.0462(12) Uani 1 1 d . . .
N5 N 0.3410(3) 0.3246(2) 0.0378(2) 0.0395(10) Uani 1 1 d . A .
N6 N 0.2141(3) 0.2857(2) 0.0763(2) 0.0410(11) Uani 1 1 d . A .
Si1 Si 0.27195(12) 0.31389(7) 0.25616(7) 0.0424(4) Uani 1 1 d . . .
Si2 Si 0.35721(12) 0.06165(7) 0.20038(8) 0.0409(4) Uani 1 1 d . . .
Si3 Si 0.62751(13) 0.16856(10) 0.19282(10) 0.0603(5) Uani 1 1 d . . .
Si4 Si 0.42441(15) 0.17650(10) -0.04914(9) 0.0600(5) Uani 1 1 d . . .
Si5 Si 0.41143(13) 0.38334(8) 0.01198(8) 0.0508(4) Uani 1 1 d . . .
Si6 Si 0.09671(13) 0.26187(9) 0.06863(9) 0.0532(4) Uani 1 1 d . . .
C1 C 0.3217(4) 0.1859(2) 0.2388(2) 0.0366(12) Uani 1 1 d U . .
C2 C 0.2991(4) 0.1655(2) 0.3024(3) 0.0425(13) Uani 1 1 d U . .
C3 C 0.2063(5) 0.1577(3) 0.3120(3) 0.0543(15) Uani 1 1 d U . .
H3 H 0.1557 0.1643 0.2776 0.065 Uiso 1 1 calc R . .
C4 C 0.1877(6) 0.1401(3) 0.3717(3) 0.0706(19) Uani 1 1 d U . .
H4 H 0.1242 0.1338 0.3781 0.085 Uiso 1 1 calc R . .
C5 C 0.2599(7) 0.1318(3) 0.4215(3) 0.075(2) Uani 1 1 d U . .
H5 H 0.2465 0.1198 0.4624 0.090 Uiso 1 1 calc R . .
C6 C 0.3510(6) 0.1406(3) 0.4129(3) 0.0685(18) Uani 1 1 d U . .
H6 H 0.4009 0.1355 0.4480 0.082 Uiso 1 1 calc R . .
C7 C 0.3713(5) 0.1568(3) 0.3537(3) 0.0578(16) Uani 1 1 d U . .
H7 H 0.4352 0.1621 0.3479 0.069 Uiso 1 1 calc R . .
C8 C 0.1490(6) 0.3188(4) 0.2705(5) 0.111(4) Uani 1 1 d . . .
H8A H 0.1059 0.3158 0.2297 0.167 Uiso 1 1 calc R . .
H8B H 0.1391 0.3605 0.2912 0.167 Uiso 1 1 calc R . .
H8C H 0.1364 0.2827 0.2983 0.167 Uiso 1 1 calc R . .
C9 C 0.3474(8) 0.3223(4) 0.3352(4) 0.124(5) Uani 1 1 d . . .
H9A H 0.3310 0.2883 0.3640 0.186 Uiso 1 1 calc R . .
H9B H 0.3372 0.3654 0.3531 0.186 Uiso 1 1 calc R . .
H9C H 0.4139 0.3178 0.3305 0.186 Uiso 1 1 calc R . .
C10 C 0.2908(5) 0.3857(3) 0.2072(3) 0.0519(16) Uani 1 1 d . . .
H10A H 0.3565 0.4003 0.2182 0.078 Uiso 1 1 calc R . .
H10B H 0.2484 0.4210 0.2156 0.078 Uiso 1 1 calc R . .
H10C H 0.2776 0.3739 0.1618 0.078 Uiso 1 1 calc R . .
C11 C 0.4127(7) 0.0318(3) 0.1329(3) 0.085(3) Uani 1 1 d . . .
H11A H 0.3767 0.0478 0.0926 0.127 Uiso 1 1 calc R . .
H11B H 0.4129 -0.0160 0.1328 0.127 Uiso 1 1 calc R . .
H11C H 0.4778 0.0479 0.1376 0.127 Uiso 1 1 calc R . .
C12 C 0.2315(5) 0.0365(3) 0.1853(4) 0.079(3) Uani 1 1 d . . .
H12A H 0.2024 0.0466 0.2229 0.118 Uiso 1 1 calc R . .
H12B H 0.2273 -0.0105 0.1768 0.118 Uiso 1 1 calc R . .
H12C H 0.1982 0.0603 0.1482 0.118 Uiso 1 1 calc R . .
C13 C 0.4124(4) 0.0187(3) 0.2741(3) 0.0475(14) Uani 1 1 d . . .
H13A H 0.4766 0.0354 0.2876 0.071 Uiso 1 1 calc R . .
H13B H 0.4150 -0.0282 0.2656 0.071 Uiso 1 1 calc R . .
H13C H 0.3748 0.0263 0.3080 0.071 Uiso 1 1 calc R . .
C14 C 0.5374(5) 0.1784(3) 0.0681(3) 0.0511(15) Uani 1 1 d U . .
C15 C 0.6258(5) 0.1580(3) 0.0427(3) 0.0630(18) Uani 1 1 d U . .
C16 C 0.6525(6) 0.0929(4) 0.0443(4) 0.078(2) Uani 1 1 d U . .
H16 H 0.6157 0.0608 0.0612 0.094 Uiso 1 1 calc R . .
C17 C 0.7349(6) 0.0751(4) 0.0205(5) 0.096(3) Uani 1 1 d U . .
H17 H 0.7529 0.0305 0.0197 0.116 Uiso 1 1 calc R . .
C18 C 0.7883(7) 0.1217(5) -0.0012(5) 0.105(3) Uani 1 1 d U . .
H18 H 0.8451 0.1093 -0.0157 0.126 Uiso 1 1 calc R . .
C19 C 0.7632(6) 0.1858(5) -0.0031(5) 0.102(3) Uani 1 1 d U . .
H19 H 0.8014 0.2175 -0.0194 0.123 Uiso 1 1 calc R . .
C20 C 0.6817(6) 0.2045(4) 0.0188(4) 0.080(2) Uani 1 1 d U . .
H20 H 0.6637 0.2492 0.0176 0.095 Uiso 1 1 calc R . .
C21 C 0.5923(5) 0.2098(4) 0.2634(3) 0.080(2) Uani 1 1 d . . .
H21A H 0.5909 0.2572 0.2567 0.120 Uiso 1 1 calc R . .
H21B H 0.6379 0.1993 0.3016 0.120 Uiso 1 1 calc R . .
H21C H 0.5293 0.1947 0.2691 0.120 Uiso 1 1 calc R . .
C22 C 0.6530(5) 0.0814(4) 0.2161(5) 0.089(3) Uani 1 1 d . . .
H22A H 0.5948 0.0601 0.2239 0.133 Uiso 1 1 calc R . .
H22B H 0.7003 0.0798 0.2550 0.133 Uiso 1 1 calc R . .
H22C H 0.6774 0.0587 0.1814 0.133 Uiso 1 1 calc R . .
C23 C 0.7404(5) 0.2064(4) 0.1794(4) 0.073(2) Uani 1 1 d . . .
H23A H 0.7664 0.1816 0.1468 0.109 Uiso 1 1 calc R . .
H23B H 0.7856 0.2060 0.2194 0.109 Uiso 1 1 calc R . .
H23C H 0.7288 0.2516 0.1649 0.109 Uiso 1 1 calc R . .
C24 C 0.4092(7) 0.0849(4) -0.0539(4) 0.086(3) Uani 1 1 d . . .
H24A H 0.4704 0.0637 -0.0400 0.129 Uiso 1 1 calc R . .
H24B H 0.3848 0.0723 -0.0981 0.129 Uiso 1 1 calc R . .
H24C H 0.3646 0.0712 -0.0261 0.129 Uiso 1 1 calc R . .
C25 C 0.5043(8) 0.2013(6) -0.1060(4) 0.129(4) Uani 1 1 d . . .
H25A H 0.5221 0.2473 -0.0988 0.193 Uiso 1 1 calc R . .
H25B H 0.4715 0.1957 -0.1499 0.193 Uiso 1 1 calc R . .
H25C H 0.5612 0.1741 -0.0991 0.193 Uiso 1 1 calc R . .
C26 C 0.3068(6) 0.2106(4) -0.0771(3) 0.072(2) Uani 1 1 d . . .
H26A H 0.2678 0.2062 -0.0434 0.107 Uiso 1 1 calc R . .
H26B H 0.2770 0.1869 -0.1153 0.107 Uiso 1 1 calc R . .
H26C H 0.3126 0.2569 -0.0876 0.107 Uiso 1 1 calc R . .
C27 C 0.2504(4) 0.3276(3) 0.0402(2) 0.0376(12) Uani 1 1 d U . .
C28 C 0.1910(4) 0.3789(3) 0.0023(3) 0.0469(13) Uani 1 1 d U A .
C29 C 0.1600(5) 0.3708(3) -0.0618(3) 0.0555(16) Uani 1 1 d U . .
H29 H 0.1769 0.3324 -0.0824 0.067 Uiso 1 1 calc R A .
C30 C 0.1048(5) 0.4173(3) -0.0972(3) 0.0660(18) Uani 1 1 d U A .
H30 H 0.0827 0.4103 -0.1414 0.079 Uiso 1 1 calc R . .
C31 C 0.0817(6) 0.4741(4) -0.0680(4) 0.080(2) Uani 1 1 d U . .
H31 H 0.0442 0.5066 -0.0921 0.095 Uiso 1 1 calc R A .
C32 C 0.1129(6) 0.4832(3) -0.0045(4) 0.080(2) Uani 1 1 d U A .
H32 H 0.0974 0.5223 0.0155 0.097 Uiso 1 1 calc R . .
C33 C 0.1672(6) 0.4357(3) 0.0314(3) 0.071(2) Uani 1 1 d U . .
H33 H 0.1880 0.4423 0.0758 0.086 Uiso 1 1 calc R A .
C34 C 0.5340(5) 0.3577(4) 0.0304(4) 0.092(3) Uani 1 1 d . A .
H34A H 0.5473 0.3417 0.0745 0.137 Uiso 1 1 calc R . .
H34B H 0.5752 0.3949 0.0255 0.137 Uiso 1 1 calc R . .
H34C H 0.5455 0.3227 0.0011 0.137 Uiso 1 1 calc R . .
C35A C 0.3818(5) 0.4135(7) -0.0695(4) 0.070(4) Uiso 0.598(19) 1 d PRU A 1
H35A H 0.3894 0.3782 -0.0995 0.105 Uiso 0.598(19) 1 calc PR A 1
H35B H 0.4238 0.4498 -0.0758 0.105 Uiso 0.598(19) 1 calc PR A 1
H35C H 0.3161 0.4287 -0.0771 0.105 Uiso 0.598(19) 1 calc PR A 1
C36A C 0.4192(10) 0.4588(6) 0.0677(7) 0.066(4) Uiso 0.598(19) 1 d PU A 1
H36A H 0.3646 0.4872 0.0544 0.099 Uiso 0.598(19) 1 calc PR A 1
H36B H 0.4774 0.4829 0.0652 0.099 Uiso 0.598(19) 1 calc PR A 1
H36C H 0.4194 0.4443 0.1118 0.099 Uiso 0.598(19) 1 calc PR A 1
C35B C 0.4014(13) 0.3813(10) -0.0798(8) 0.061(5) Uiso 0.402(19) 1 d PU A 2
H35D H 0.4161 0.3373 -0.0934 0.092 Uiso 0.402(19) 1 calc PR A 2
H35E H 0.4461 0.4126 -0.0931 0.092 Uiso 0.402(19) 1 calc PR A 2
H35F H 0.3370 0.3931 -0.0994 0.092 Uiso 0.402(19) 1 calc PR A 2
C36B C 0.3782(14) 0.4676(9) 0.0302(11) 0.066(6) Uiso 0.402(19) 1 d PU A 2
H36D H 0.3171 0.4784 0.0045 0.100 Uiso 0.402(19) 1 calc PR A 2
H36E H 0.4265 0.4980 0.0202 0.100 Uiso 0.402(19) 1 calc PR A 2
H36F H 0.3735 0.4709 0.0757 0.100 Uiso 0.402(19) 1 calc PR A 2
C37 C 0.0536(6) 0.2289(5) -0.0121(4) 0.091(3) Uani 1 1 d . . .
H37A H 0.0541 0.2635 -0.0439 0.137 Uiso 1 1 calc R . .
H37B H -0.0109 0.2124 -0.0139 0.137 Uiso 1 1 calc R . .
H37C H 0.0949 0.1931 -0.0212 0.137 Uiso 1 1 calc R . .
C38 C 0.0145(5) 0.3298(4) 0.0827(4) 0.076(2) Uani 1 1 d . . .
H38A H 0.0346 0.3483 0.1254 0.115 Uiso 1 1 calc R . .
H38B H -0.0499 0.3127 0.0796 0.115 Uiso 1 1 calc R . .
H38C H 0.0158 0.3640 0.0505 0.115 Uiso 1 1 calc R . .
C39 C 0.0870(5) 0.1961(3) 0.1276(4) 0.0650(19) Uani 1 1 d . . .
H39A H 0.1299 0.1603 0.1214 0.098 Uiso 1 1 calc R . .
H39B H 0.0219 0.1797 0.1215 0.098 Uiso 1 1 calc R . .
H39C H 0.1039 0.2135 0.1710 0.098 Uiso 1 1 calc R . .
Na1 Na 0.54401(19) 0.36898(13) 0.19304(16) 0.0749(8) Uani 1 1 d . . .
O3 O 0.7018(3) 0.3790(3) 0.1916(2) 0.0780(15) Uani 1 1 d . B .
C40 C 0.7566(5) 0.3973(4) 0.1431(4) 0.076(2) Uani 1 1 d U . .
H40A H 0.7262 0.4338 0.1169 0.092 Uiso 1 1 calc R B .
H40B H 0.7639 0.3598 0.1148 0.092 Uiso 1 1 calc R . .
C41 C 0.8492(6) 0.4175(5) 0.1795(5) 0.090(2) Uani 1 1 d U B .
H41A H 0.9002 0.4099 0.1540 0.108 Uiso 1 1 calc R . .
H41B H 0.8485 0.4645 0.1905 0.108 Uiso 1 1 calc R . .
C42 C 0.8632(7) 0.3792(6) 0.2347(6) 0.122(4) Uani 1 1 d U . .
H42A H 0.9066 0.4009 0.2695 0.147 Uiso 1 1 calc R B .
H42B H 0.8891 0.3358 0.2264 0.147 Uiso 1 1 calc R . .
C43 C 0.7674(7) 0.3736(6) 0.2506(4) 0.122(4) Uani 1 1 d U B .
H43A H 0.7597 0.3310 0.2712 0.147 Uiso 1 1 calc R . .
H43B H 0.7560 0.4088 0.2804 0.147 Uiso 1 1 calc R . .
O1S O 0.5411(6) 0.4781(4) 0.2043(6) 0.055(3) Uani 0.474(9) 1 d P B 1
C1S C 0.6272(10) 0.5105(7) 0.2320(6) 0.054(4) Uiso 0.474(9) 1 d PU B 1
H1S1 H 0.6579 0.5305 0.1981 0.064 Uiso 0.474(9) 1 calc PR B 1
H1S2 H 0.6718 0.4789 0.2560 0.064 Uiso 0.474(9) 1 calc PR B 1
C2S C 0.6009(13) 0.5626(9) 0.2765(9) 0.075(5) Uiso 0.474(9) 1 d PU B 1
H2S1 H 0.5932 0.5444 0.3186 0.090 Uiso 0.474(9) 1 calc PR B 1
H2S2 H 0.6476 0.5986 0.2825 0.090 Uiso 0.474(9) 1 calc PR B 1
C3S C 0.5083(13) 0.5839(9) 0.2385(10) 0.080(5) Uiso 0.474(9) 1 d PU B 1
H3S1 H 0.4684 0.6062 0.2658 0.096 Uiso 0.474(9) 1 calc PR B 1
H3S2 H 0.5178 0.6133 0.2030 0.096 Uiso 0.474(9) 1 calc PR B 1
C4S C 0.4679(12) 0.5225(8) 0.2151(8) 0.069(4) Uiso 0.474(9) 1 d PU B 1
H4S1 H 0.4318 0.5035 0.2466 0.083 Uiso 0.474(9) 1 calc PR B 1
H4S2 H 0.4238 0.5296 0.1746 0.083 Uiso 0.474(9) 1 calc PR B 1
O1T O 0.5368(8) 0.4586(7) 0.2519(6) 0.091(4) Uani 0.526(9) 1 d P B 2
C1T C 0.5419(16) 0.4663(12) 0.3163(11) 0.131(8) Uiso 0.526(9) 1 d PU B 2
H1T1 H 0.5844 0.4330 0.3394 0.157 Uiso 0.526(9) 1 calc PR B 2
H1T2 H 0.4784 0.4611 0.3283 0.157 Uiso 0.526(9) 1 calc PR B 2
C2T C 0.5803(13) 0.5352(9) 0.3336(9) 0.098(6) Uiso 0.526(9) 1 d PU B 2
H2T1 H 0.6501 0.5353 0.3435 0.117 Uiso 0.526(9) 1 calc PR B 2
H2T2 H 0.5543 0.5532 0.3705 0.117 Uiso 0.526(9) 1 calc PR B 2
C3T C 0.5444(19) 0.5733(12) 0.2720(11) 0.113(7) Uiso 0.526(9) 1 d PU B 2
H3T1 H 0.4798 0.5905 0.2715 0.135 Uiso 0.526(9) 1 calc PR B 2
H3T2 H 0.5873 0.6097 0.2655 0.135 Uiso 0.526(9) 1 calc PR B 2
C4T C 0.5461(16) 0.5203(11) 0.2234(10) 0.106(6) Uiso 0.526(9) 1 d PU B 2
H4T1 H 0.4936 0.5268 0.1874 0.127 Uiso 0.526(9) 1 calc PR B 2
H4T2 H 0.6063 0.5220 0.2063 0.127 Uiso 0.526(9) 1 calc PR B 2
C5S C 0.5670(9) 0.4033(7) 0.3605(7) 0.056(3) Uiso 0.50 1 d PU . .
C6S C 0.5582(6) 0.4389(4) 0.4157(4) 0.050(3) Uiso 0.50 1 d PGU B .
C7S C 0.6201(6) 0.4291(5) 0.4725(5) 0.082(5) Uiso 0.50 1 d PGU . .
H7S H 0.6706 0.3989 0.4740 0.098 Uiso 0.50 1 calc PR B .
C8S C 0.6080(9) 0.4636(7) 0.5270(4) 0.116(7) Uiso 0.50 1 d PGU B .
H8S H 0.6503 0.4569 0.5659 0.140 Uiso 0.50 1 calc PR . .
C9S C 0.5341(11) 0.5078(7) 0.5248(5) 0.124(8) Uiso 0.50 1 d PGU . .
H9S H 0.5258 0.5314 0.5621 0.149 Uiso 0.50 1 calc PR B .
C10S C 0.4722(9) 0.5177(6) 0.4680(6) 0.090(5) Uiso 0.50 1 d PGU B .
H10S H 0.4216 0.5479 0.4664 0.108 Uiso 0.50 1 calc PR . .
C11S C 0.4842(6) 0.4832(5) 0.4134(5) 0.065(4) Uiso 0.50 1 d PGU . .
H11S H 0.4419 0.4899 0.3746 0.078 Uiso 0.50 1 calc PR B .
N1S N 0.5717(9) 0.3769(6) 0.3154(6) 0.074(3) Uiso 0.50 1 d P B .
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
O1 U1 O2 178.55(16) . . ?
O1 U1 N4 79.60(16) . . ?
O2 U1 N4 98.96(16) . . ?
O1 U1 N1 103.13(15) . . ?
O2 U1 N1 78.32(15) . . ?
N4 U1 N1 169.48(16) . . ?
O1 U1 N2 78.55(15) . . ?
O2 U1 N2 102.33(15) . . ?
N4 U1 N2 118.03(15) . . ?
N1 U1 N2 53.57(13) . . ?
O1 U1 N6 76.87(16) . . ?
O2 U1 N6 103.69(15) . . ?
N4 U1 N6 114.41(16) . . ?
N1 U1 N6 76.09(14) . . ?
N2 U1 N6 115.64(14) . . ?
O1 U1 N3 102.98(16) . . ?
O2 U1 N3 76.17(16) . . ?
N4 U1 N3 53.23(16) . . ?
N1 U1 N3 116.37(14) . . ?
N2 U1 N3 76.87(14) . . ?
N6 U1 N3 166.84(14) . . ?
O1 U1 N5 103.42(15) . . ?
O2 U1 N5 76.02(15) . . ?
N4 U1 N5 75.98(16) . . ?
N1 U1 N5 112.76(14) . . ?
N2 U1 N5 165.83(14) . . ?
N6 U1 N5 52.40(14) . . ?
N3 U1 N5 115.76(14) . . ?
O1 U1 C14 92.04(17) . . ?
O2 U1 C14 86.70(17) . . ?
N4 U1 C14 26.61(17) . . ?
N1 U1 C14 143.00(17) . . ?
N2 U1 C14 98.26(16) . . ?
N6 U1 C14 140.75(17) . . ?
N3 U1 C14 26.64(16) . . ?
N5 U1 C14 95.71(16) . . ?
O1 U1 C1 91.17(15) . . ?
O2 U1 C1 90.10(15) . . ?
N4 U1 C1 144.59(16) . . ?
N1 U1 C1 26.63(14) . . ?
N2 U1 C1 26.94(14) . . ?
N6 U1 C1 96.20(15) . . ?
N3 U1 C1 96.96(14) . . ?
N5 U1 C1 139.31(14) . . ?
C14 U1 C1 121.88(17) . . ?
O1 U1 C27 90.14(16) . . ?
O2 U1 C27 89.86(15) . . ?
N4 U1 C27 95.47(16) . . ?
N1 U1 C27 94.68(14) . . ?
N2 U1 C27 141.38(14) . . ?
N6 U1 C27 26.19(14) . . ?
N3 U1 C27 141.71(14) . . ?
N5 U1 C27 26.21(14) . . ?
C14 U1 C27 119.14(16) . . ?
C1 U1 C27 118.86(15) . . ?
U1 O2 Na1 173.4(2) . . ?
C1 N1 Si1 128.2(4) . . ?
C1 N1 U1 94.6(3) . . ?
Si1 N1 U1 133.4(2) . . ?
C1 N2 Si2 127.0(4) . . ?
C1 N2 U1 94.1(3) . . ?
Si2 N2 U1 129.7(2) . . ?
C14 N3 Si3 129.4(4) . . ?
C14 N3 U1 92.3(4) . . ?
Si3 N3 U1 135.4(2) . . ?
C14 N4 Si4 127.2(4) . . ?
C14 N4 U1 95.8(3) . . ?
Si4 N4 U1 130.4(3) . . ?
C27 N5 Si5 128.2(4) . . ?
C27 N5 U1 93.7(3) . . ?
Si5 N5 U1 135.0(3) . . ?
C27 N6 Si6 127.0(4) . . ?
C27 N6 U1 95.0(3) . . ?
Si6 N6 U1 133.1(2) . . ?
N1 Si1 C8 115.1(3) . . ?
N1 Si1 C10 107.8(2) . . ?
C8 Si1 C10 106.4(4) . . ?
N1 Si1 C9 112.4(3) . . ?
C8 Si1 C9 106.3(5) . . ?
C10 Si1 C9 108.5(4) . . ?
N2 Si2 C11 109.0(3) . . ?
N2 Si2 C12 110.3(3) . . ?
C11 Si2 C12 107.7(4) . . ?
N2 Si2 C13 114.7(2) . . ?
C11 Si2 C13 108.5(3) . . ?
C12 Si2 C13 106.5(3) . . ?
N3 Si3 C23 114.6(3) . . ?
N3 Si3 C21 107.6(3) . . ?
C23 Si3 C21 107.0(4) . . ?
N3 Si3 C22 113.0(3) . . ?
C23 Si3 C22 107.5(3) . . ?
C21 Si3 C22 106.7(4) . . ?
N4 Si4 C26 109.4(3) . . ?
N4 Si4 C25 115.0(4) . . ?
C26 Si4 C25 108.5(5) . . ?
N4 Si4 C24 109.6(3) . . ?
C26 Si4 C24 105.6(4) . . ?
C25 Si4 C24 108.3(5) . . ?
N5 Si5 C34 109.2(3) . . ?
N5 Si5 C35A 118.8(4) . . ?
C34 Si5 C35A 111.8(4) . . ?
N5 Si5 C36B 113.7(6) . . ?
C34 Si5 C36B 119.9(7) . . ?
C35A Si5 C36B 81.6(7) . . ?
N5 Si5 C35B 110.9(6) . . ?
C34 Si5 C35B 96.9(7) . . ?
C35A Si5 C35B 23.2(6) . . ?
C36B Si5 C35B 104.6(8) . . ?
N5 Si5 C36A 110.0(4) . . ?
C34 Si5 C36A 98.2(5) . . ?
C35A Si5 C36A 106.9(6) . . ?
C36B Si5 C36A 28.2(6) . . ?
C35B Si5 C36A 128.4(7) . . ?
N6 Si6 C37 111.2(3) . . ?
N6 Si6 C39 108.6(3) . . ?
C37 Si6 C39 107.9(4) . . ?
N6 Si6 C38 113.7(3) . . ?
C37 Si6 C38 107.1(4) . . ?
C39 Si6 C38 108.2(3) . . ?
N1 C1 N2 117.7(4) . . ?
N1 C1 C2 121.0(5) . . ?
N2 C1 C2 121.3(5) . . ?
N1 C1 U1 58.8(3) . . ?
N2 C1 U1 58.9(2) . . ?
C2 C1 U1 178.9(4) . . ?
C7 C2 C3 118.9(5) . . ?
C7 C2 C1 119.9(5) . . ?
C3 C2 C1 121.1(5) . . ?
C4 C3 C2 119.7(7) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.3(7) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 120.3(7) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 N4 118.5(5) . . ?
N3 C14 C15 120.2(6) . . ?
N4 C14 C15 121.3(6) . . ?
N3 C14 U1 61.1(3) . . ?
N4 C14 U1 57.5(3) . . ?
C15 C14 U1 176.0(4) . . ?
C16 C15 C20 119.6(7) . . ?
C16 C15 C14 120.0(6) . . ?
C20 C15 C14 120.4(6) . . ?
C15 C16 C17 119.0(8) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 119.7(8) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 122.0(8) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 119.5(8) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C15 120.1(8) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 N6 118.9(5) . . ?
N5 C27 C28 119.4(5) . . ?
N6 C27 C28 121.7(5) . . ?
N5 C27 U1 60.1(3) . . ?
N6 C27 U1 58.8(3) . . ?
C28 C27 U1 179.4(4) . . ?
C29 C28 C33 118.6(6) . . ?
C29 C28 C27 120.8(5) . . ?
C33 C28 C27 120.6(5) . . ?
C28 C29 C30 121.5(6) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C31 119.6(6) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 119.6(7) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.7(7) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C32 119.9(6) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si5 C35A H35A 109.5 . . ?
Si5 C35A H35B 109.5 . . ?
Si5 C35A H35C 109.5 . . ?
Si5 C36A H36A 109.5 . . ?
Si5 C36A H36B 109.5 . . ?
Si5 C36A H36C 109.5 . . ?
Si5 C35B H35D 109.5 . . ?
Si5 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
Si5 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
Si5 C36B H36D 109.5 . . ?
Si5 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
Si5 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si6 C38 H38A 109.5 . . ?
Si6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si6 C39 H39A 109.5 . . ?
Si6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O2 Na1 O1T 135.6(3) . . ?
O2 Na1 O1S 137.4(3) . . ?
O1T Na1 O1S 28.3(4) . . ?
O2 Na1 O3 130.2(2) . . ?
O1T Na1 O3 94.0(3) . . ?
O1S Na1 O3 87.0(3) . . ?
O2 Na1 N1S 113.7(3) . . ?
O1T Na1 N1S 52.8(5) . . ?
O1S Na1 N1S 80.3(4) . . ?
O3 Na1 N1S 91.0(3) . . ?
C43 O3 C40 106.5(6) . . ?
C43 O3 Na1 119.4(5) . . ?
C40 O3 Na1 133.7(5) . . ?
O3 C40 C41 104.4(7) . . ?
O3 C40 H40A 110.9 . . ?
C41 C40 H40A 110.9 . . ?
O3 C40 H40B 110.9 . . ?
C41 C40 H40B 110.9 . . ?
H40A C40 H40B 108.9 . . ?
C42 C41 C40 105.9(8) . . ?
C42 C41 H41A 110.6 . . ?
C40 C41 H41A 110.6 . . ?
C42 C41 H41B 110.6 . . ?
C40 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
C41 C42 C43 103.0(8) . . ?
C41 C42 H42A 111.2 . . ?
C43 C42 H42A 111.2 . . ?
C41 C42 H42B 111.2 . . ?
C43 C42 H42B 111.2 . . ?
H42A C42 H42B 109.1 . . ?
O3 C43 C42 107.3(8) . . ?
O3 C43 H43A 110.3 . . ?
C42 C43 H43A 110.3 . . ?
O3 C43 H43B 110.3 . . ?
C42 C43 H43B 110.3 . . ?
H43A C43 H43B 108.5 . . ?
C4S O1S C1S 104.1(10) . . ?
C4S O1S Na1 132.3(9) . . ?
C1S O1S Na1 118.2(8) . . ?
O1S C1S C2S 107.1(12) . . ?
O1S C1S H1S1 110.3 . . ?
C2S C1S H1S1 110.3 . . ?
O1S C1S H1S2 110.3 . . ?
C2S C1S H1S2 110.3 . . ?
H1S1 C1S H1S2 108.5 . . ?
C3S C2S C1S 99.2(13) . . ?
C3S C2S H2S1 111.9 . . ?
C1S C2S H2S1 111.9 . . ?
C3S C2S H2S2 111.9 . . ?
C1S C2S H2S2 111.9 . . ?
H2S1 C2S H2S2 109.6 . . ?
C4S C3S C2S 101.7(15) . . ?
C4S C3S H3S1 111.4 . . ?
C2S C3S H3S1 111.4 . . ?
C4S C3S H3S2 111.4 . . ?
C2S C3S H3S2 111.4 . . ?
H3S1 C3S H3S2 109.3 . . ?
O1S C4S C3S 110.1(14) . . ?
O1S C4S H4S1 109.6 . . ?
C3S C4S H4S1 109.6 . . ?
O1S C4S H4S2 109.6 . . ?
C3S C4S H4S2 109.6 . . ?
H4S1 C4S H4S2 108.1 . . ?
C1T O1T C4T 109.4(16) . . ?
C1T O1T Na1 130.9(14) . . ?
C4T O1T Na1 118.6(12) . . ?
O1T C1T C2T 107.7(18) . . ?
O1T C1T H1T1 110.2 . . ?
C2T C1T H1T1 110.2 . . ?
O1T C1T H1T2 110.2 . . ?
C2T C1T H1T2 110.2 . . ?
H1T1 C1T H1T2 108.5 . . ?
C1T C2T C3T 101.8(16) . . ?
C1T C2T H2T1 111.4 . . ?
C3T C2T H2T1 111.4 . . ?
C1T C2T H2T2 111.4 . . ?
C3T C2T H2T2 111.4 . . ?
H2T1 C2T H2T2 109.3 . . ?
C4T C3T C2T 100.1(18) . . ?
C4T C3T H3T1 111.7 . . ?
C2T C3T H3T1 111.7 . . ?
C4T C3T H3T2 111.7 . . ?
C2T C3T H3T2 111.7 . . ?
H3T1 C3T H3T2 109.5 . . ?
O1T C4T C3T 109.8(18) . . ?
O1T C4T H4T1 109.7 . . ?
C3T C4T H4T1 109.7 . . ?
O1T C4T H4T2 109.7 . . ?
C3T C4T H4T2 109.7 . . ?
H4T1 C4T H4T2 108.2 . . ?
N1S C5S C6S 177.2(15) . . ?
C7S C6S C11S 120.0 . . ?
C7S C6S C5S 121.1(8) . . ?
C11S C6S C5S 118.9(8) . . ?
C6S C7S C8S 120.0 . . ?
C6S C7S H7S 120.0 . . ?
C8S C7S H7S 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C10S C11S C6S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C6S C11S H11S 120.0 . . ?
C5S N1S Na1 151.8(12) . . ?
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
U1 O1 1.783(3) . ?
U1 O2 1.812(3) . ?
U1 N4 2.489(4) . ?
U1 N1 2.521(4) . ?
U1 N2 2.523(4) . ?
U1 N6 2.542(5) . ?
U1 N3 2.570(5) . ?
U1 N5 2.571(4) . ?
U1 C14 2.934(6) . ?
U1 C1 2.938(5) . ?
U1 C27 2.959(6) . ?
O2 Na1 2.204(4) . ?
N1 C1 1.321(7) . ?
N1 Si1 1.737(4) . ?
N2 C1 1.335(6) . ?
N2 Si2 1.724(4) . ?
N3 C14 1.317(7) . ?
N3 Si3 1.726(5) . ?
N4 C14 1.321(8) . ?
N4 Si4 1.729(5) . ?
N5 C27 1.310(7) . ?
N5 Si5 1.717(4) . ?
N6 C27 1.311(7) . ?
N6 Si6 1.735(5) . ?
Si1 C8 1.841(8) . ?
Si1 C10 1.845(6) . ?
Si1 C9 1.849(7) . ?
Si2 C11 1.850(7) . ?
Si2 C12 1.852(7) . ?
Si2 C13 1.854(6) . ?
Si3 C23 1.859(7) . ?
Si3 C21 1.859(8) . ?
Si3 C22 1.870(7) . ?
Si4 C26 1.833(8) . ?
Si4 C25 1.864(8) . ?
Si4 C24 1.888(8) . ?
Si5 C34 1.815(7) . ?
Si5 C35A 1.819(7) . ?
Si5 C36B 1.846(18) . ?
Si5 C35B 1.928(17) . ?
Si5 C36A 1.937(13) . ?
Si6 C37 1.850(8) . ?
Si6 C39 1.859(7) . ?
Si6 C38 1.879(8) . ?
C1 C2 1.498(7) . ?
C2 C7 1.386(9) . ?
C2 C3 1.388(8) . ?
C3 C4 1.385(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.361(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.516(8) . ?
C15 C16 1.384(10) . ?
C15 C20 1.393(9) . ?
C16 C17 1.407(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.350(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.360(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.500(8) . ?
C28 C29 1.371(8) . ?
C28 C33 1.386(8) . ?
C29 C30 1.379(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.360(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Na1 O1T 2.231(12) . ?
Na1 O1S 2.247(9) . ?
Na1 O3 2.278(6) . ?
Na1 N1S 2.565(14) . ?
O3 C43 1.441(10) . ?
O3 C40 1.442(9) . ?
C40 C41 1.483(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.396(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.472(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
O1S C4S 1.436(18) . ?
O1S C1S 1.441(16) . ?
C1S C2S 1.51(2) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.50(3) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.44(2) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
O1T C1T 1.37(2) . ?
O1T C4T 1.41(2) . ?
C1T C2T 1.54(3) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.54(3) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.50(3) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
C5S N1S 1.112(16) . ?
C5S C6S 1.401(15) . ?
C6S C7S 1.3900 . ?
C6S C11S 1.3900 . ?
C7S C8S 1.3900 . ?
C7S H7S 0.9500 . ?
C8S C9S 1.3900 . ?
C8S H8S 0.9500 . ?
C9S C10S 1.3900 . ?
C9S H9S 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10S 0.9500 . ?
C11S H11S 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 U1 O2 Na1 10(8) . . . . ?
N4 U1 O2 Na1 15.8(19) . . . . ?
N1 U1 O2 Na1 -174.5(19) . . . . ?
N2 U1 O2 Na1 137.2(19) . . . . ?
N6 U1 O2 Na1 -102.2(19) . . . . ?
N3 U1 O2 Na1 64.3(19) . . . . ?
N5 U1 O2 Na1 -57.2(19) . . . . ?
C14 U1 O2 Na1 39.5(19) . . . . ?
C1 U1 O2 Na1 161.4(19) . . . . ?
C27 U1 O2 Na1 -79.7(19) . . . . ?
O1 U1 N1 C1 65.3(3) . . . . ?
O2 U1 N1 C1 -114.6(3) . . . . ?
N4 U1 N1 C1 -38.6(9) . . . . ?
N2 U1 N1 C1 0.5(3) . . . . ?
N6 U1 N1 C1 137.9(3) . . . . ?
N3 U1 N1 C1 -46.6(3) . . . . ?
N5 U1 N1 C1 176.1(3) . . . . ?
C14 U1 N1 C1 -46.5(4) . . . . ?
C27 U1 N1 C1 156.5(3) . . . . ?
O1 U1 N1 Si1 -136.4(3) . . . . ?
O2 U1 N1 Si1 43.7(3) . . . . ?
N4 U1 N1 Si1 119.7(8) . . . . ?
N2 U1 N1 Si1 158.8(4) . . . . ?
N6 U1 N1 Si1 -63.7(3) . . . . ?
N3 U1 N1 Si1 111.7(3) . . . . ?
N5 U1 N1 Si1 -25.5(4) . . . . ?
C14 U1 N1 Si1 111.9(3) . . . . ?
C1 U1 N1 Si1 158.3(5) . . . . ?
C27 U1 N1 Si1 -45.2(3) . . . . ?
O1 U1 N2 C1 -116.4(3) . . . . ?
O2 U1 N2 C1 64.8(3) . . . . ?
N4 U1 N2 C1 172.1(3) . . . . ?
N1 U1 N2 C1 -0.5(3) . . . . ?
N6 U1 N2 C1 -47.2(3) . . . . ?
N3 U1 N2 C1 137.2(3) . . . . ?
N5 U1 N2 C1 -16.9(8) . . . . ?
C14 U1 N2 C1 153.2(3) . . . . ?
C27 U1 N2 C1 -40.9(4) . . . . ?
O1 U1 N2 Si2 31.1(3) . . . . ?
O2 U1 N2 Si2 -147.7(3) . . . . ?
N4 U1 N2 Si2 -40.4(4) . . . . ?
N1 U1 N2 Si2 147.1(4) . . . . ?
N6 U1 N2 Si2 100.4(3) . . . . ?
N3 U1 N2 Si2 -75.3(3) . . . . ?
N5 U1 N2 Si2 130.6(5) . . . . ?
C14 U1 N2 Si2 -59.3(3) . . . . ?
C1 U1 N2 Si2 147.5(5) . . . . ?
C27 U1 N2 Si2 106.7(3) . . . . ?
O1 U1 N3 C14 67.8(4) . . . . ?
O2 U1 N3 C14 -111.0(4) . . . . ?
N4 U1 N3 C14 1.6(3) . . . . ?
N1 U1 N3 C14 179.8(3) . . . . ?
N2 U1 N3 C14 142.5(4) . . . . ?
N6 U1 N3 C14 -20.0(8) . . . . ?
N5 U1 N3 C14 -44.3(4) . . . . ?
C1 U1 N3 C14 160.6(3) . . . . ?
C27 U1 N3 C14 -39.4(4) . . . . ?
O1 U1 N3 Si3 -131.4(3) . . . . ?
O2 U1 N3 Si3 49.8(3) . . . . ?
N4 U1 N3 Si3 162.4(4) . . . . ?
N1 U1 N3 Si3 -19.5(4) . . . . ?
N2 U1 N3 Si3 -56.7(3) . . . . ?
N6 U1 N3 Si3 140.8(5) . . . . ?
N5 U1 N3 Si3 116.5(3) . . . . ?
C14 U1 N3 Si3 160.8(6) . . . . ?
C1 U1 N3 Si3 -38.6(3) . . . . ?
C27 U1 N3 Si3 121.3(3) . . . . ?
O1 U1 N4 C14 -116.6(4) . . . . ?
O2 U1 N4 C14 63.6(4) . . . . ?
N1 U1 N4 C14 -10.5(10) . . . . ?
N2 U1 N4 C14 -45.6(4) . . . . ?
N6 U1 N4 C14 173.1(3) . . . . ?
N3 U1 N4 C14 -1.6(3) . . . . ?
N5 U1 N4 C14 136.6(4) . . . . ?
C1 U1 N4 C14 -39.4(5) . . . . ?
C27 U1 N4 C14 154.3(3) . . . . ?
O1 U1 N4 Si4 35.8(3) . . . . ?
O2 U1 N4 Si4 -144.1(3) . . . . ?
N1 U1 N4 Si4 141.8(7) . . . . ?
N2 U1 N4 Si4 106.7(3) . . . . ?
N6 U1 N4 Si4 -34.5(4) . . . . ?
N3 U1 N4 Si4 150.8(4) . . . . ?
N5 U1 N4 Si4 -71.0(3) . . . . ?
C14 U1 N4 Si4 152.4(6) . . . . ?
C1 U1 N4 Si4 113.0(4) . . . . ?
C27 U1 N4 Si4 -53.3(3) . . . . ?
O1 U1 N5 C27 61.4(3) . . . . ?
O2 U1 N5 C27 -120.0(3) . . . . ?
N4 U1 N5 C27 136.8(3) . . . . ?
N1 U1 N5 C27 -49.3(3) . . . . ?
N2 U1 N5 C27 -35.0(7) . . . . ?
N6 U1 N5 C27 0.0(3) . . . . ?
N3 U1 N5 C27 173.2(3) . . . . ?
C14 U1 N5 C27 154.8(3) . . . . ?
C1 U1 N5 C27 -46.7(4) . . . . ?
O1 U1 N5 Si5 -138.3(3) . . . . ?
O2 U1 N5 Si5 40.3(3) . . . . ?
N4 U1 N5 Si5 -62.9(3) . . . . ?
N1 U1 N5 Si5 111.0(3) . . . . ?
N2 U1 N5 Si5 125.3(5) . . . . ?
N6 U1 N5 Si5 160.3(4) . . . . ?
N3 U1 N5 Si5 -26.5(4) . . . . ?
C14 U1 N5 Si5 -44.9(3) . . . . ?
C1 U1 N5 Si5 113.6(3) . . . . ?
C27 U1 N5 Si5 160.3(5) . . . . ?
O1 U1 N6 C27 -118.7(3) . . . . ?
O2 U1 N6 C27 59.9(3) . . . . ?
N4 U1 N6 C27 -46.7(3) . . . . ?
N1 U1 N6 C27 134.0(3) . . . . ?
N2 U1 N6 C27 171.1(3) . . . . ?
N3 U1 N6 C27 -27.8(8) . . . . ?
N5 U1 N6 C27 0.0(3) . . . . ?
C14 U1 N6 C27 -41.9(4) . . . . ?
C1 U1 N6 C27 151.6(3) . . . . ?
O1 U1 N6 Si6 36.5(3) . . . . ?
O2 U1 N6 Si6 -144.9(3) . . . . ?
N4 U1 N6 Si6 108.4(3) . . . . ?
N1 U1 N6 Si6 -70.9(3) . . . . ?
N2 U1 N6 Si6 -33.8(4) . . . . ?
N3 U1 N6 Si6 127.3(6) . . . . ?
N5 U1 N6 Si6 155.2(4) . . . . ?
C14 U1 N6 Si6 113.3(3) . . . . ?
C1 U1 N6 Si6 -53.3(3) . . . . ?
C27 U1 N6 Si6 155.2(5) . . . . ?
C1 N1 Si1 C8 -82.6(6) . . . . ?
U1 N1 Si1 C8 125.3(5) . . . . ?
C1 N1 Si1 C10 158.8(5) . . . . ?
U1 N1 Si1 C10 6.8(4) . . . . ?
C1 N1 Si1 C9 39.3(7) . . . . ?
U1 N1 Si1 C9 -112.8(5) . . . . ?
C1 N2 Si2 C11 168.3(5) . . . . ?
U1 N2 Si2 C11 30.4(5) . . . . ?
C1 N2 Si2 C12 50.3(6) . . . . ?
U1 N2 Si2 C12 -87.6(4) . . . . ?
C1 N2 Si2 C13 -69.9(5) . . . . ?
U1 N2 Si2 C13 152.2(3) . . . . ?
C14 N3 Si3 C23 33.5(6) . . . . ?
U1 N3 Si3 C23 -121.3(4) . . . . ?
C14 N3 Si3 C21 152.3(5) . . . . ?
U1 N3 Si3 C21 -2.5(5) . . . . ?
C14 N3 Si3 C22 -90.1(6) . . . . ?
U1 N3 Si3 C22 115.1(4) . . . . ?
C14 N4 Si4 C26 171.6(5) . . . . ?
U1 N4 Si4 C26 27.0(4) . . . . ?
C14 N4 Si4 C25 -66.0(7) . . . . ?
U1 N4 Si4 C25 149.4(5) . . . . ?
C14 N4 Si4 C24 56.3(6) . . . . ?
U1 N4 Si4 C24 -88.3(4) . . . . ?
C27 N5 Si5 C34 171.5(5) . . . . ?
U1 N5 Si5 C34 16.8(5) . . . . ?
C27 N5 Si5 C35A -58.8(7) . . . . ?
U1 N5 Si5 C35A 146.5(5) . . . . ?
C27 N5 Si5 C36B 34.6(9) . . . . ?
U1 N5 Si5 C36B -120.0(8) . . . . ?
C27 N5 Si5 C35B -82.9(8) . . . . ?
U1 N5 Si5 C35B 122.5(7) . . . . ?
C27 N5 Si5 C36A 64.8(7) . . . . ?
U1 N5 Si5 C36A -89.8(6) . . . . ?
C27 N6 Si6 C37 56.3(6) . . . . ?
U1 N6 Si6 C37 -92.1(5) . . . . ?
C27 N6 Si6 C39 174.9(5) . . . . ?
U1 N6 Si6 C39 26.5(4) . . . . ?
C27 N6 Si6 C38 -64.6(6) . . . . ?
U1 N6 Si6 C38 147.0(3) . . . . ?
Si1 N1 C1 N2 -160.8(4) . . . . ?
U1 N1 C1 N2 -0.8(5) . . . . ?
Si1 N1 C1 C2 18.7(8) . . . . ?
U1 N1 C1 C2 178.8(5) . . . . ?
Si1 N1 C1 U1 -160.0(5) . . . . ?
Si2 N2 C1 N1 -148.0(4) . . . . ?
U1 N2 C1 N1 0.8(5) . . . . ?
Si2 N2 C1 C2 32.4(8) . . . . ?
U1 N2 C1 C2 -178.8(5) . . . . ?
Si2 N2 C1 U1 -148.8(5) . . . . ?
O1 U1 C1 N1 -117.8(3) . . . . ?
O2 U1 C1 N1 62.9(3) . . . . ?
N4 U1 C1 N1 168.7(3) . . . . ?
N2 U1 C1 N1 -179.2(5) . . . . ?
N6 U1 C1 N1 -40.9(3) . . . . ?
N3 U1 C1 N1 139.0(3) . . . . ?
N5 U1 C1 N1 -5.5(4) . . . . ?
C14 U1 C1 N1 149.1(3) . . . . ?
C27 U1 C1 N1 -27.0(4) . . . . ?
O1 U1 C1 N2 61.4(3) . . . . ?
O2 U1 C1 N2 -117.9(3) . . . . ?
N4 U1 C1 N2 -12.2(5) . . . . ?
N1 U1 C1 N2 179.2(5) . . . . ?
N6 U1 C1 N2 138.3(3) . . . . ?
N3 U1 C1 N2 -41.8(3) . . . . ?
N5 U1 C1 N2 173.7(3) . . . . ?
C14 U1 C1 N2 -31.7(4) . . . . ?
C27 U1 C1 N2 152.2(3) . . . . ?
O1 U1 C1 C2 164(22) . . . . ?
O2 U1 C1 C2 -15(22) . . . . ?
N4 U1 C1 C2 91(22) . . . . ?
N1 U1 C1 C2 -78(22) . . . . ?
N2 U1 C1 C2 103(22) . . . . ?
N6 U1 C1 C2 -119(22) . . . . ?
N3 U1 C1 C2 61(22) . . . . ?
N5 U1 C1 C2 -83(22) . . . . ?
C14 U1 C1 C2 71(22) . . . . ?
C27 U1 C1 C2 -105(22) . . . . ?
N1 C1 C2 C7 -110.6(6) . . . . ?
N2 C1 C2 C7 69.0(7) . . . . ?
U1 C1 C2 C7 -33(22) . . . . ?
N1 C1 C2 C3 66.7(7) . . . . ?
N2 C1 C2 C3 -113.7(6) . . . . ?
U1 C1 C2 C3 144(22) . . . . ?
C7 C2 C3 C4 -1.4(9) . . . . ?
C1 C2 C3 C4 -178.7(5) . . . . ?
C2 C3 C4 C5 1.4(10) . . . . ?
C3 C4 C5 C6 -0.1(11) . . . . ?
C4 C5 C6 C7 -1.1(11) . . . . ?
C5 C6 C7 C2 1.1(10) . . . . ?
C3 C2 C7 C6 0.1(9) . . . . ?
C1 C2 C7 C6 177.5(6) . . . . ?
Si3 N3 C14 N4 -165.3(4) . . . . ?
U1 N3 C14 N4 -2.7(5) . . . . ?
Si3 N3 C14 C15 13.0(8) . . . . ?
U1 N3 C14 C15 175.6(5) . . . . ?
Si3 N3 C14 U1 -162.6(5) . . . . ?
Si4 N4 C14 N3 -150.9(4) . . . . ?
U1 N4 C14 N3 2.8(6) . . . . ?
Si4 N4 C14 C15 30.8(8) . . . . ?
U1 N4 C14 C15 -175.5(5) . . . . ?
Si4 N4 C14 U1 -153.7(5) . . . . ?
O1 U1 C14 N3 -115.5(3) . . . . ?
O2 U1 C14 N3 65.2(3) . . . . ?
N4 U1 C14 N3 -177.2(6) . . . . ?
N1 U1 C14 N3 -0.3(5) . . . . ?
N2 U1 C14 N3 -36.8(4) . . . . ?
N6 U1 C14 N3 172.9(3) . . . . ?
N5 U1 C14 N3 140.8(3) . . . . ?
C1 U1 C14 N3 -22.8(4) . . . . ?
C27 U1 C14 N3 153.2(3) . . . . ?
O1 U1 C14 N4 61.7(4) . . . . ?
O2 U1 C14 N4 -117.6(4) . . . . ?
N1 U1 C14 N4 176.8(3) . . . . ?
N2 U1 C14 N4 140.4(3) . . . . ?
N6 U1 C14 N4 -9.9(5) . . . . ?
N3 U1 C14 N4 177.2(6) . . . . ?
N5 U1 C14 N4 -42.0(4) . . . . ?
C1 U1 C14 N4 154.3(3) . . . . ?
C27 U1 C14 N4 -29.6(4) . . . . ?
O1 U1 C14 C15 135(7) . . . . ?
O2 U1 C14 C15 -44(7) . . . . ?
N4 U1 C14 C15 74(7) . . . . ?
N1 U1 C14 C15 -109(7) . . . . ?
N2 U1 C14 C15 -146(7) . . . . ?
N6 U1 C14 C15 64(7) . . . . ?
N3 U1 C14 C15 -109(7) . . . . ?
N5 U1 C14 C15 32(7) . . . . ?
C1 U1 C14 C15 -132(7) . . . . ?
C27 U1 C14 C15 44(7) . . . . ?
N3 C14 C15 C16 70.8(9) . . . . ?
N4 C14 C15 C16 -110.9(8) . . . . ?
U1 C14 C15 C16 178(100) . . . . ?
N3 C14 C15 C20 -108.0(8) . . . . ?
N4 C14 C15 C20 70.3(10) . . . . ?
U1 C14 C15 C20 -1(8) . . . . ?
C20 C15 C16 C17 -1.2(13) . . . . ?
C14 C15 C16 C17 -180.0(8) . . . . ?
C15 C16 C17 C18 2.4(15) . . . . ?
C16 C17 C18 C19 -2.5(17) . . . . ?
C17 C18 C19 C20 1.2(18) . . . . ?
C18 C19 C20 C15 0.1(16) . . . . ?
C16 C15 C20 C19 0.0(13) . . . . ?
C14 C15 C20 C19 178.8(8) . . . . ?
Si5 N5 C27 N6 -162.3(4) . . . . ?
U1 N5 C27 N6 0.1(5) . . . . ?
Si5 N5 C27 C28 17.3(7) . . . . ?
U1 N5 C27 C28 179.6(4) . . . . ?
Si5 N5 C27 U1 -162.3(5) . . . . ?
Si6 N6 C27 N5 -157.5(4) . . . . ?
U1 N6 C27 N5 -0.1(5) . . . . ?
Si6 N6 C27 C28 23.0(7) . . . . ?
U1 N6 C27 C28 -179.6(4) . . . . ?
Si6 N6 C27 U1 -157.4(5) . . . . ?
O1 U1 C27 N5 -121.4(3) . . . . ?
O2 U1 C27 N5 57.2(3) . . . . ?
N4 U1 C27 N5 -41.8(3) . . . . ?
N1 U1 C27 N5 135.4(3) . . . . ?
N2 U1 C27 N5 167.0(3) . . . . ?
N6 U1 C27 N5 179.9(5) . . . . ?
N3 U1 C27 N5 -9.9(4) . . . . ?
C14 U1 C27 N5 -29.0(4) . . . . ?
C1 U1 C27 N5 147.2(3) . . . . ?
O1 U1 C27 N6 58.7(3) . . . . ?
O2 U1 C27 N6 -122.8(3) . . . . ?
N4 U1 C27 N6 138.2(3) . . . . ?
N1 U1 C27 N6 -44.5(3) . . . . ?
N2 U1 C27 N6 -12.9(4) . . . . ?
N3 U1 C27 N6 170.1(3) . . . . ?
N5 U1 C27 N6 -179.9(5) . . . . ?
C14 U1 C27 N6 151.1(3) . . . . ?
C1 U1 C27 N6 -32.7(3) . . . . ?
O1 U1 C27 C28 -156(100) . . . . ?
O2 U1 C27 C28 23(40) . . . . ?
N4 U1 C27 C28 -76(40) . . . . ?
N1 U1 C27 C28 101(40) . . . . ?
N2 U1 C27 C28 133(39) . . . . ?
N6 U1 C27 C28 145(40) . . . . ?
N3 U1 C27 C28 -44(40) . . . . ?
N5 U1 C27 C28 -34(39) . . . . ?
C14 U1 C27 C28 -63(40) . . . . ?
C1 U1 C27 C28 113(40) . . . . ?
N5 C27 C28 C29 79.8(7) . . . . ?
N6 C27 C28 C29 -100.7(7) . . . . ?
U1 C27 C28 C29 114(39) . . . . ?
N5 C27 C28 C33 -99.6(7) . . . . ?
N6 C27 C28 C33 80.0(8) . . . . ?
U1 C27 C28 C33 -65(40) . . . . ?
C33 C28 C29 C30 -1.1(10) . . . . ?
C27 C28 C29 C30 179.5(6) . . . . ?
C28 C29 C30 C31 1.5(11) . . . . ?
C29 C30 C31 C32 -0.7(13) . . . . ?
C30 C31 C32 C33 -0.5(14) . . . . ?
C29 C28 C33 C32 0.0(11) . . . . ?
C27 C28 C33 C32 179.4(7) . . . . ?
C31 C32 C33 C28 0.8(13) . . . . ?
U1 O2 Na1 O1T 141.8(19) . . . . ?
U1 O2 Na1 O1S 100.2(19) . . . . ?
U1 O2 Na1 O3 -45(2) . . . . ?
U1 O2 Na1 N1S -157.9(19) . . . . ?
O2 Na1 O3 C43 -111.0(7) . . . . ?
O1T Na1 O3 C43 64.5(8) . . . . ?
O1S Na1 O3 C43 92.0(8) . . . . ?
N1S Na1 O3 C43 11.7(8) . . . . ?
O2 Na1 O3 C40 77.0(7) . . . . ?
O1T Na1 O3 C40 -107.5(7) . . . . ?
O1S Na1 O3 C40 -80.1(7) . . . . ?
N1S Na1 O3 C40 -160.3(7) . . . . ?
C43 O3 C40 C41 -13.4(9) . . . . ?
Na1 O3 C40 C41 159.3(6) . . . . ?
O3 C40 C41 C42 31.8(10) . . . . ?
C40 C41 C42 C43 -36.3(11) . . . . ?
C40 O3 C43 C42 -8.3(11) . . . . ?
Na1 O3 C43 C42 177.7(7) . . . . ?
C41 C42 C43 O3 28.0(12) . . . . ?
O2 Na1 O1S C4S 31.8(16) . . . . ?
O1T Na1 O1S C4S -70.1(14) . . . . ?
O3 Na1 O1S C4S -174.3(13) . . . . ?
N1S Na1 O1S C4S -82.8(14) . . . . ?
O2 Na1 O1S C1S -178.7(8) . . . . ?
O1T Na1 O1S C1S 79.4(12) . . . . ?
O3 Na1 O1S C1S -24.8(10) . . . . ?
N1S Na1 O1S C1S 66.7(10) . . . . ?
C4S O1S C1S C2S 17.9(16) . . . . ?
Na1 O1S C1S C2S -139.4(10) . . . . ?
O1S C1S C2S C3S -36.6(16) . . . . ?
C1S C2S C3S C4S 40.3(17) . . . . ?
C1S O1S C4S C3S 9.4(18) . . . . ?
Na1 O1S C4S C3S 161.9(12) . . . . ?
C2S C3S C4S O1S -32.5(19) . . . . ?
O2 Na1 O1T C1T 80.0(17) . . . . ?
O1S Na1 O1T C1T -171(2) . . . . ?
O3 Na1 O1T C1T -95.1(16) . . . . ?
N1S Na1 O1T C1T -6.9(15) . . . . ?
O2 Na1 O1T C4T -113.7(13) . . . . ?
O1S Na1 O1T C4T -4.9(12) . . . . ?
O3 Na1 O1T C4T 71.2(13) . . . . ?
N1S Na1 O1T C4T 159.4(15) . . . . ?
C4T O1T C1T C2T -14(2) . . . . ?
Na1 O1T C1T C2T 153.1(12) . . . . ?
O1T C1T C2T C3T 30(2) . . . . ?
C1T C2T C3T C4T -32(2) . . . . ?
C1T O1T C4T C3T -8(2) . . . . ?
Na1 O1T C4T C3T -177.0(15) . . . . ?
C2T C3T C4T O1T 26(2) . . . . ?
N1S C5S C6S C7S -164(32) . . . . ?
N1S C5S C6S C11S 18(32) . . . . ?
C11S C6S C7S C8S 0.0 . . . . ?
C5S C6S C7S C8S -178.0(11) . . . . ?
C6S C7S C8S C9S 0.0 . . . . ?
C7S C8S C9S C10S 0.0 . . . . ?
C8S C9S C10S C11S 0.0 . . . . ?
C9S C10S C11S C6S 0.0 . . . . ?
C7S C6S C11S C10S 0.0 . . . . ?
C5S C6S C11S C10S 178.0(11) . . . . ?
C6S C5S N1S Na1 10(34) . . . . ?
O2 Na1 N1S C5S -116(2) . . . . ?
O1T Na1 N1S C5S 15(2) . . . . ?
O1S Na1 N1S C5S 22(2) . . . . ?
O3 Na1 N1S C5S 109(2) . . . . ?
