#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:43:47 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298871 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/99/7249926.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_7249926
loop_
_publ_author_name
'Lukoyanov, Anton N.'
'Zvereva, Yulia V.'
'Cherkasov, Anton V.'
'Zhigulin, Grigory Yu.'
'Kharitonov, Nikita P.'
'Ketkov, Sergey Yu.'
_publ_section_title
;
 Partial and complete hydrolysis of metal complexes based on
 monoiminoacenaphthene-1-ones
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1749
_journal_page_last               1762
_journal_paper_doi               10.1039/D4CE01199F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C122.50 H140 N4 Na4 O8'
_chemical_formula_sum            'C122.5 H140 N4 Na4 O8'
_chemical_formula_weight         1888.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-30 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.4410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1779(12)
_cell_length_b                   17.1245(9)
_cell_length_c                   24.3955(12)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.70
_cell_volume                     10344.2(9)
_computing_cell_refinement       'Saint 8.34a'
_computing_data_collection       APEX2
_computing_data_reduction        'Saint 8.34a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            117093
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.312
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       prism
_exptl_crystal_F_000             4044
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.390
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1389
_refine_ls_number_reflns         22781
_refine_ls_number_restraints     1876
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0708P)²+6.8186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18257
_reflns_number_total             22781
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01199f2.cif
_cod_data_source_block           naqian
_cod_depositor_comments
'Adding full bibliography for 7249926--7249932.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C122.50 H140 N4 Na4 O8'
_cod_database_code               7249926
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.966
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.77414(3) 0.37406(4) 0.25100(3) 0.02249(14) Uani 1 1 d . . . . .
Na2 Na 0.76962(3) 0.55870(4) 0.21703(3) 0.02229(14) Uani 1 1 d . . . . .
Na3 Na 0.75817(3) 0.49247(4) 0.35002(3) 0.02128(14) Uani 1 1 d . . . . .
Na4 Na 0.65884(3) 0.48941(4) 0.24196(3) 0.02092(14) Uani 1 1 d . . . . .
O1 O 0.81966(4) 0.48184(7) 0.28817(5) 0.0215(2) Uani 1 1 d . . . . .
O2 O 0.71631(5) 0.58317(6) 0.28347(5) 0.0218(2) Uani 1 1 d . . . . .
O3 O 0.70516(5) 0.39761(6) 0.30382(5) 0.0217(2) Uani 1 1 d . . . . .
O4 O 0.71989(5) 0.45204(6) 0.18388(5) 0.0214(2) Uani 1 1 d . . . . .
N1 N 0.83979(6) 0.58156(9) 0.39054(6) 0.0228(3) Uani 1 1 d . . . . .
H1A H 0.8247(8) 0.6213(11) 0.3807(8) 0.027 Uiso 1 1 d . U . . .
N2 N 0.79323(7) 0.70276(8) 0.25631(7) 0.0257(3) Uani 1 1 d . . . . .
H2A H 0.8185(7) 0.6812(13) 0.2758(9) 0.031 Uiso 1 1 d . U . . .
N3 N 0.60188(5) 0.36449(8) 0.22574(6) 0.0194(3) Uani 1 1 d . . . . .
H3A H 0.6139(8) 0.3555(11) 0.1972(7) 0.023 Uiso 1 1 d . U . . .
N4 N 0.72525(6) 0.27766(8) 0.17479(6) 0.0189(3) Uani 1 1 d . . . . .
H4A H 0.7054(8) 0.2652(9) 0.1945(8) 0.023 Uiso 1 1 d . U . . .
C1 C 0.86371(7) 0.52016(9) 0.30624(7) 0.0209(3) Uani 1 1 d . . . . .
C2 C 0.87597(7) 0.56829(10) 0.35232(7) 0.0230(3) Uani 1 1 d . . . . .
C3 C 0.93185(7) 0.59516(10) 0.35849(7) 0.0248(3) Uani 1 1 d . . . . .
C4 C 0.95230(7) 0.56186(10) 0.31324(7) 0.0247(3) Uani 1 1 d . . . . .
C5 C 0.91249(7) 0.51706(10) 0.27969(7) 0.0230(3) Uani 1 1 d . . . . .
C6 C 0.92474(8) 0.47962(11) 0.23432(8) 0.0305(4) Uani 1 1 d . . . . .
H6A H 0.898389 0.449365 0.210678 0.037 Uiso 1 1 calc R U . . .
C7 C 0.97788(8) 0.48706(13) 0.22335(9) 0.0378(5) Uani 1 1 d . . . . .
H7A H 0.986877 0.461229 0.191799 0.045 Uiso 1 1 calc R U . . .
C8 C 1.01667(8) 0.53019(12) 0.25667(9) 0.0365(4) Uani 1 1 d . . . . .
H8A H 1.051954 0.533343 0.248125 0.044 Uiso 1 1 calc R U . . .
C9 C 1.00470(7) 0.57023(11) 0.30384(8) 0.0295(4) Uani 1 1 d . . . . .
C10 C 1.03956(8) 0.61748(12) 0.34258(8) 0.0355(4) Uani 1 1 d . . . . .
H10A H 1.075890 0.625907 0.338341 0.043 Uiso 1 1 calc R U . . .
C11 C 1.02032(8) 0.65061(12) 0.38592(8) 0.0359(4) Uani 1 1 d . . . . .
H11A H 1.044021 0.682590 0.411178 0.043 Uiso 1 1 calc R U . . .
C12 C 0.96661(8) 0.63986(11) 0.39534(8) 0.0309(4) Uani 1 1 d . . . . .
H12A H 0.955143 0.663219 0.426542 0.037 Uiso 1 1 calc R U . . .
C13 C 0.86274(7) 0.57797(10) 0.44861(7) 0.0235(3) Uani 1 1 d . . . . .
C14 C 0.88917(7) 0.50961(11) 0.47022(7) 0.0258(4) Uani 1 1 d . . . . .
C15 C 0.91407(7) 0.50888(12) 0.52597(8) 0.0307(4) Uani 1 1 d . . . . .
H15A H 0.933069 0.463448 0.540820 0.037 Uiso 1 1 calc R U . . .
C16 C 0.91192(8) 0.57209(13) 0.56010(8) 0.0339(4) Uani 1 1 d . . . . .
H16A H 0.930316 0.571018 0.597709 0.041 Uiso 1 1 calc R U . . .
C17 C 0.88287(8) 0.63699(12) 0.53934(8) 0.0325(4) Uani 1 1 d . . . . .
H17A H 0.880202 0.679808 0.563460 0.039 Uiso 1 1 calc R U . . .
C18 C 0.85726(7) 0.64143(11) 0.48380(7) 0.0284(4) Uani 1 1 d . . . . .
C19 C 0.89095(7) 0.43525(10) 0.43669(8) 0.0274(4) Uani 1 1 d . . . . .
H19A H 0.869664 0.444183 0.398444 0.033 Uiso 1 1 calc R U . . .
C20 C 0.86507(8) 0.36735(12) 0.46305(8) 0.0337(4) Uani 1 1 d . . . . .
H20A H 0.828379 0.381839 0.467291 0.051 Uiso 1 1 calc R U . . .
H20B H 0.886647 0.355479 0.499711 0.051 Uiso 1 1 calc R U . . .
H20C H 0.863616 0.321257 0.439014 0.051 Uiso 1 1 calc R U . . .
C21 C 0.94885(8) 0.41575(12) 0.43125(9) 0.0337(4) Uani 1 1 d . . . . .
H21A H 0.963560 0.458098 0.411477 0.051 Uiso 1 1 calc R U . . .
H21B H 0.949292 0.366976 0.410320 0.051 Uiso 1 1 calc R U . . .
H21C H 0.970921 0.409638 0.468444 0.051 Uiso 1 1 calc R U . . .
C22 C 0.82441(9) 0.71407(11) 0.46376(8) 0.0351(4) Uani 1 1 d . . . . .
H22A H 0.798039 0.699483 0.429518 0.042 Uiso 1 1 calc R U . . .
C23 C 0.79248(9) 0.74505(13) 0.50617(9) 0.0403(5) Uani 1 1 d . . . . .
H23A H 0.770852 0.790002 0.490451 0.060 Uiso 1 1 calc R U . . .
H23B H 0.817412 0.761173 0.539908 0.060 Uiso 1 1 calc R U . . .
H23C H 0.768530 0.703997 0.515570 0.060 Uiso 1 1 calc R U . . .
C24 C 0.86037(12) 0.77732(15) 0.44787(13) 0.0621(7) Uani 1 1 d . . . . .
H24A H 0.877540 0.758909 0.417273 0.093 Uiso 1 1 calc R U . . .
H24B H 0.888244 0.790327 0.480093 0.093 Uiso 1 1 calc R U . . .
H24C H 0.838699 0.823864 0.435895 0.093 Uiso 1 1 calc R U . . .
C25 C 0.72162(7) 0.65269(9) 0.30405(7) 0.0206(3) Uani 1 1 d . . . . .
C26 C 0.75486(7) 0.71285(9) 0.29258(7) 0.0241(3) Uani 1 1 d . . . . .
C27 C 0.74557(7) 0.78239(10) 0.32380(7) 0.0252(3) Uani 1 1 d . . . . .
C28 C 0.70743(7) 0.76040(9) 0.35728(7) 0.0223(3) Uani 1 1 d . . . . .
C29 C 0.69201(6) 0.68230(9) 0.34741(7) 0.0208(3) Uani 1 1 d . . . . .
C30 C 0.65682(7) 0.64971(10) 0.37723(7) 0.0258(4) Uani 1 1 d . . . . .
H30A H 0.645212 0.597152 0.370960 0.031 Uiso 1 1 calc R U . . .
C31 C 0.63804(7) 0.69610(11) 0.41770(8) 0.0299(4) Uani 1 1 d . . . . .
H31A H 0.613915 0.673686 0.439058 0.036 Uiso 1 1 calc R U . . .
C32 C 0.65355(7) 0.77248(11) 0.42712(7) 0.0283(4) Uani 1 1 d . . . . .
H32A H 0.640486 0.801642 0.455040 0.034 Uiso 1 1 calc R U . . .
C33 C 0.68887(7) 0.80816(10) 0.39556(7) 0.0251(3) Uani 1 1 d . . . . .
C34 C 0.70803(8) 0.88653(11) 0.39880(8) 0.0315(4) Uani 1 1 d . . . . .
H34A H 0.696572 0.922365 0.424015 0.038 Uiso 1 1 calc R U . . .
C35 C 0.74304(9) 0.90963(11) 0.36529(9) 0.0358(4) Uani 1 1 d . . . . .
H35A H 0.754710 0.962474 0.367233 0.043 Uiso 1 1 calc R U . . .
C36 C 0.76295(8) 0.85875(10) 0.32764(9) 0.0325(4) Uani 1 1 d . . . . .
H36A H 0.787787 0.877101 0.305548 0.039 Uiso 1 1 calc R U . . .
C37 C 0.80346(8) 0.76648(9) 0.22188(8) 0.0272(4) Uani 1 1 d . . . . .
C38 C 0.85617(8) 0.79609(10) 0.22619(9) 0.0332(4) Uani 1 1 d . . . . .
C39 C 0.86456(9) 0.85705(11) 0.19097(10) 0.0402(5) Uani 1 1 d . . . . .
H39A H 0.899894 0.877870 0.193534 0.048 Uiso 1 1 calc R U . . .
C40 C 0.82340(9) 0.88778(11) 0.15283(10) 0.0425(5) Uani 1 1 d . . . . .
H40A H 0.830079 0.929823 0.129597 0.051 Uiso 1 1 calc R U . . .
C41 C 0.77232(9) 0.85745(11) 0.14833(9) 0.0364(5) Uani 1 1 d . . . . .
H41A H 0.743830 0.878780 0.121644 0.044 Uiso 1 1 calc R U . . .
C42 C 0.76139(8) 0.79601(10) 0.18209(8) 0.0293(4) Uani 1 1 d . . . . .
C43 C 0.90428(8) 0.76719(12) 0.26800(10) 0.0397(5) Uani 1 1 d . . . . .
H43A H 0.895072 0.714511 0.281302 0.048 Uiso 1 1 calc R U . . .
C44 C 0.95580(9) 0.75936(15) 0.24422(12) 0.0510(6) Uani 1 1 d . . . . .
H44A H 0.948742 0.727208 0.210443 0.076 Uiso 1 1 calc R U . . .
H44B H 0.983820 0.734565 0.271858 0.076 Uiso 1 1 calc R U . . .
H44C H 0.968046 0.811251 0.235007 0.076 Uiso 1 1 calc R U . . .
C45 C 0.91438(11) 0.82159(17) 0.31791(11) 0.0580(7) Uani 1 1 d . . . . .
H45A H 0.881947 0.824155 0.334789 0.087 Uiso 1 1 calc R U . . .
H45B H 0.923033 0.873898 0.305799 0.087 Uiso 1 1 calc R U . . .
H45C H 0.944700 0.801850 0.345375 0.087 Uiso 1 1 calc R U . . .
C46 C 0.70423(8) 0.76414(11) 0.17274(8) 0.0311(4) Uani 1 1 d . . . . .
H46A H 0.703705 0.718372 0.198094 0.037 Uiso 1 1 calc R U . . .
C47 C 0.68645(10) 0.73593(12) 0.11318(9) 0.0428(5) Uani 1 1 d . . . . .
H47A H 0.711934 0.696522 0.104557 0.064 Uiso 1 1 calc R U . . .
H47B H 0.685641 0.780131 0.087534 0.064 Uiso 1 1 calc R U . . .
H47C H 0.650297 0.712931 0.109053 0.064 Uiso 1 1 calc R U . . .
C48 C 0.66531(8) 0.82528(12) 0.18787(10) 0.0386(5) Uani 1 1 d . . . . .
H48A H 0.677558 0.842378 0.226422 0.058 Uiso 1 1 calc R U . . .
H48B H 0.629099 0.802598 0.184125 0.058 Uiso 1 1 calc R U . . .
H48C H 0.664261 0.870167 0.162774 0.058 Uiso 1 1 calc R U . . .
C49 C 0.67830(6) 0.33296(9) 0.30179(6) 0.0187(3) Uani 1 1 d . . . . .
C50 C 0.63044(6) 0.31278(9) 0.26737(7) 0.0187(3) Uani 1 1 d . . . . .
C51 C 0.61493(6) 0.23350(9) 0.28016(7) 0.0199(3) Uani 1 1 d . . . . .
C52 C 0.65608(6) 0.20659(9) 0.32346(7) 0.0195(3) Uani 1 1 d . . . . .
C53 C 0.69554(7) 0.26434(9) 0.33821(7) 0.0201(3) Uani 1 1 d . . . . .
C54 C 0.73844(7) 0.24905(10) 0.37967(7) 0.0270(4) Uani 1 1 d . . . . .
H54A H 0.765723 0.287113 0.390748 0.032 Uiso 1 1 calc R U . . .
C55 C 0.74118(8) 0.17506(11) 0.40566(8) 0.0314(4) Uani 1 1 d . . . . .
H55A H 0.770938 0.163894 0.434522 0.038 Uiso 1 1 calc R U . . .
C56 C 0.70251(8) 0.11872(10) 0.39081(7) 0.0278(4) Uani 1 1 d . . . . .
H56A H 0.705869 0.069715 0.409365 0.033 Uiso 1 1 calc R U . . .
C57 C 0.65770(7) 0.13327(9) 0.34805(7) 0.0226(3) Uani 1 1 d . . . . .
C58 C 0.61437(8) 0.08194(10) 0.32688(7) 0.0269(4) Uani 1 1 d . . . . .
H58A H 0.613337 0.030727 0.341628 0.032 Uiso 1 1 calc R U . . .
C59 C 0.57446(7) 0.10687(10) 0.28536(8) 0.0284(4) Uani 1 1 d . . . . .
H59A H 0.545914 0.071825 0.271560 0.034 Uiso 1 1 calc R U . . .
C60 C 0.57333(7) 0.18279(10) 0.26156(7) 0.0244(3) Uani 1 1 d . . . . .
H60A H 0.544206 0.198198 0.233185 0.029 Uiso 1 1 calc R U . . .
C61 C 0.54458(6) 0.36888(9) 0.22029(7) 0.0206(3) Uani 1 1 d . . . . .
C62 C 0.52207(6) 0.39264(9) 0.26602(7) 0.0212(3) Uani 1 1 d . . . . .
C63 C 0.46593(7) 0.39285(10) 0.26075(7) 0.0251(3) Uani 1 1 d . . . . .
H63A H 0.450230 0.406344 0.292058 0.030 Uiso 1 1 calc R U . . .
C64 C 0.43280(7) 0.37395(11) 0.21124(8) 0.0296(4) Uani 1 1 d . . . . .
H64A H 0.394685 0.373201 0.208575 0.036 Uiso 1 1 calc R U . . .
C65 C 0.45562(7) 0.35621(11) 0.16577(8) 0.0295(4) Uani 1 1 d . . . . .
H65A H 0.432659 0.345696 0.131168 0.035 Uiso 1 1 calc R U . . .
C66 C 0.51107(7) 0.35314(10) 0.16869(7) 0.0248(3) Uani 1 1 d . . . . .
C67 C 0.55544(7) 0.42088(10) 0.32054(7) 0.0224(3) Uani 1 1 d . . . . .
H67A H 0.594061 0.423032 0.315873 0.027 Uiso 1 1 calc R U . . .
C68 C 0.53844(7) 0.50332(10) 0.33432(8) 0.0288(4) Uani 1 1 d . . . . .
H68A H 0.542534 0.538798 0.303838 0.043 Uiso 1 1 calc R U . . .
H68B H 0.561291 0.521191 0.368894 0.043 Uiso 1 1 calc R U . . .
H68C H 0.500610 0.502757 0.339038 0.043 Uiso 1 1 calc R U . . .
C69 C 0.55158(8) 0.36464(10) 0.36806(7) 0.0279(4) Uani 1 1 d . . . . .
H69A H 0.566326 0.313755 0.360144 0.042 Uiso 1 1 calc R U . . .
H69B H 0.513664 0.358554 0.371682 0.042 Uiso 1 1 calc R U . . .
H69C H 0.572253 0.385433 0.402913 0.042 Uiso 1 1 calc R U . . .
C70 C 0.53361(7) 0.33129(12) 0.11709(7) 0.0294(4) Uani 1 1 d . . . . .
H70A H 0.570251 0.355474 0.120901 0.035 Uiso 1 1 calc R U . . .
C71 C 0.50007(8) 0.36165(14) 0.06333(8) 0.0404(5) Uani 1 1 d . . . . .
H71A H 0.519429 0.352670 0.032492 0.061 Uiso 1 1 calc R U . . .
H71B H 0.493735 0.417738 0.066890 0.061 Uiso 1 1 calc R U . . .
H71C H 0.465366 0.334160 0.055897 0.061 Uiso 1 1 calc R U . . .
C72 C 0.54078(11) 0.24399(14) 0.11381(10) 0.0504(6) Uani 1 1 d . . . . .
H72A H 0.554541 0.231015 0.079841 0.076 Uiso 1 1 calc R U . . .
H72B H 0.505924 0.218134 0.113016 0.076 Uiso 1 1 calc R U . . .
H72C H 0.566522 0.226158 0.146455 0.076 Uiso 1 1 calc R U . . .
C73 C 0.69704(6) 0.41091(9) 0.14141(6) 0.0191(3) Uani 1 1 d . . . . .
C74 C 0.69718(6) 0.33087(9) 0.13406(6) 0.0191(3) Uani 1 1 d . . . . .
C75 C 0.66814(6) 0.31089(10) 0.07851(7) 0.0202(3) Uani 1 1 d . . . . .
C76 C 0.64955(6) 0.38239(9) 0.05288(7) 0.0199(3) Uani 1 1 d . . . . .
C77 C 0.66550(6) 0.44495(9) 0.08935(7) 0.0200(3) Uani 1 1 d . . . . .
C78 C 0.65178(7) 0.51913(10) 0.07159(7) 0.0256(3) Uani 1 1 d . . . . .
H78A H 0.662105 0.562768 0.095158 0.031 Uiso 1 1 calc R U . . .
C79 C 0.62177(8) 0.52918(11) 0.01713(8) 0.0302(4) Uani 1 1 d . . . . .
H79A H 0.611712 0.580525 0.004606 0.036 Uiso 1 1 calc R U . . .
C80 C 0.60662(7) 0.46769(11) -0.01829(7) 0.0272(4) Uani 1 1 d . . . . .
H80A H 0.586573 0.477031 -0.054588 0.033 Uiso 1 1 calc R U . . .
C81 C 0.62079(6) 0.39023(10) -0.00093(7) 0.0227(3) Uani 1 1 d . . . . .
C82 C 0.60927(7) 0.32002(11) -0.03188(7) 0.0259(4) Uani 1 1 d . . . . .
H82A H 0.589254 0.321416 -0.068833 0.031 Uiso 1 1 calc R U . . .
C83 C 0.62721(7) 0.25074(11) -0.00804(7) 0.0280(4) Uani 1 1 d . . . . .
H83A H 0.619412 0.204352 -0.029343 0.034 Uiso 1 1 calc R U . . .
C84 C 0.65707(7) 0.24438(10) 0.04718(7) 0.0243(3) Uani 1 1 d . . . . .
H84A H 0.669132 0.194899 0.062103 0.029 Uiso 1 1 calc R U . . .
C85 C 0.75409(6) 0.21536(9) 0.15445(6) 0.0193(3) Uani 1 1 d . . . . .
C86 C 0.74334(7) 0.13714(10) 0.16628(7) 0.0236(3) Uani 1 1 d . . . . .
C87 C 0.77141(8) 0.07878(10) 0.14403(8) 0.0297(4) Uani 1 1 d . . . . .
H87A H 0.764823 0.025783 0.152167 0.036 Uiso 1 1 calc R U . . .
C88 C 0.80839(8) 0.09544(10) 0.11063(8) 0.0299(4) Uani 1 1 d . . . . .
H88A H 0.825926 0.054560 0.094508 0.036 Uiso 1 1 calc R U . . .
C89 C 0.81959(7) 0.17210(10) 0.10095(7) 0.0249(3) Uani 1 1 d . . . . .
H89A H 0.845536 0.183713 0.078300 0.030 Uiso 1 1 calc R U . . .
C90 C 0.79414(6) 0.23322(9) 0.12324(7) 0.0205(3) Uani 1 1 d . . . . .
C91 C 0.70135(8) 0.11206(10) 0.20045(8) 0.0305(4) Uani 1 1 d . . . . .
H91A H 0.692208 0.158384 0.221916 0.037 Uiso 1 1 calc R U . . .
C92 C 0.65003(9) 0.08524(15) 0.16199(10) 0.0463(5) Uani 1 1 d . . . . .
H92A H 0.635150 0.128498 0.137680 0.069 Uiso 1 1 calc R U . . .
H92B H 0.623455 0.068525 0.184381 0.069 Uiso 1 1 calc R U . . .
H92C H 0.658478 0.041441 0.139180 0.069 Uiso 1 1 calc R U . . .
C93 C 0.72157(9) 0.04710(12) 0.24191(9) 0.0401(5) Uani 1 1 d . . . . .
H93A H 0.756003 0.062722 0.264838 0.060 Uiso 1 1 calc R U . . .
H93B H 0.726705 -0.000834 0.221560 0.060 Uiso 1 1 calc R U . . .
H93C H 0.694958 0.037740 0.265940 0.060 Uiso 1 1 calc R U . . .
C94 C 0.81244(7) 0.31530(10) 0.11260(7) 0.0237(3) Uani 1 1 d . . . . .
H94A H 0.793867 0.352554 0.134450 0.028 Uiso 1 1 calc R U . . .
C95 C 0.79664(8) 0.33587(11) 0.05101(8) 0.0312(4) Uani 1 1 d . . . . .
H95A H 0.757214 0.334980 0.040159 0.047 Uiso 1 1 calc R U . . .
H95B H 0.812456 0.297689 0.028714 0.047 Uiso 1 1 calc R U . . .
H95C H 0.810089 0.388150 0.044562 0.047 Uiso 1 1 calc R U . . .
C96 C 0.87327(8) 0.32426(12) 0.13162(9) 0.0343(4) Uani 1 1 d . . . . .
H96A H 0.883615 0.378671 0.126878 0.051 Uiso 1 1 calc R U . . .
H96B H 0.892195 0.290212 0.109202 0.051 Uiso 1 1 calc R U . . .
H96C H 0.883086 0.309641 0.170995 0.051 Uiso 1 1 calc R U . . .
O1S O 0.83400(16) 0.2802(2) 0.29108(18) 0.0326(9) Uani 0.562(6) 1 d D U P A 1
C1S C 0.82252(17) 0.1995(2) 0.29626(19) 0.0348(10) Uani 0.562(6) 1 d D U P A 1
H1SA H 0.786461 0.186479 0.274529 0.042 Uiso 0.562(6) 1 calc R U P A 1
H1SB H 0.823260 0.185553 0.335784 0.042 Uiso 0.562(6) 1 calc R U P A 1
C2S C 0.86567(15) 0.1568(3) 0.27389(19) 0.0453(12) Uani 0.562(6) 1 d D U P A 1
H2SA H 0.856066 0.150266 0.232963 0.054 Uiso 0.562(6) 1 calc R U P A 1
H2SB H 0.872542 0.104794 0.291518 0.054 Uiso 0.562(6) 1 calc R U P A 1
C3S C 0.91373(17) 0.2099(3) 0.2896(3) 0.0632(15) Uani 0.562(6) 1 d D U P A 1
H3SA H 0.940021 0.187353 0.320709 0.076 Uiso 0.562(6) 1 calc R U P A 1
H3SB H 0.932000 0.218458 0.257456 0.076 Uiso 0.562(6) 1 calc R U P A 1
C4S C 0.8911(2) 0.2848(3) 0.3070(4) 0.0546(18) Uani 0.562(6) 1 d D U P A 1
H4SA H 0.901264 0.291835 0.347847 0.066 Uiso 0.562(6) 1 calc R U P A 1
H4SB H 0.905194 0.329591 0.288388 0.066 Uiso 0.562(6) 1 calc R U P A 1
O1* O 0.8466(2) 0.2837(3) 0.2750(2) 0.0316(11) Uani 0.438(6) 1 d D U P A 2
C1* C 0.8421(3) 0.2009(3) 0.2779(3) 0.0434(14) Uani 0.438(6) 1 d D U P A 2
H1*A H 0.832845 0.178441 0.239950 0.052 Uiso 0.438(6) 1 calc R U P A 2
H1*B H 0.813605 0.186273 0.299071 0.052 Uiso 0.438(6) 1 calc R U P A 2
C2* C 0.8953(3) 0.1718(4) 0.3064(4) 0.096(3) Uani 0.438(6) 1 d D U P A 2
H2*A H 0.890562 0.130703 0.333688 0.115 Uiso 0.438(6) 1 calc R U P A 2
H2*B H 0.915572 0.149253 0.278995 0.115 Uiso 0.438(6) 1 calc R U P A 2
C3* C 0.9250(2) 0.2385(3) 0.3351(3) 0.0562(17) Uani 0.438(6) 1 d D U P A 2
H3*A H 0.963984 0.235521 0.333642 0.067 Uiso 0.438(6) 1 calc R U P A 2
H3*B H 0.920450 0.241439 0.374552 0.067 Uiso 0.438(6) 1 calc R U P A 2
C4* C 0.8989(2) 0.3066(4) 0.3024(4) 0.0441(18) Uani 0.438(6) 1 d D U P A 2
H4*A H 0.896234 0.351170 0.327547 0.053 Uiso 0.438(6) 1 calc R U P A 2
H4*B H 0.920867 0.323008 0.274571 0.053 Uiso 0.438(6) 1 calc R U P A 2
O2S O 0.81283(7) 0.57915(9) 0.14271(6) 0.0451(4) Uani 1 1 d . . . . .
C5S C 0.79930(11) 0.55275(15) 0.08726(10) 0.0518(6) Uani 1 1 d . . . . .
H5SA H 0.771680 0.587243 0.065517 0.062 Uiso 1 1 calc R U . . .
H5SB H 0.784645 0.499019 0.086212 0.062 Uiso 1 1 calc R U . . .
C6S C 0.85022(13) 0.55435(14) 0.06334(12) 0.0650(8) Uani 1 1 d . . . . .
H6SA H 0.843587 0.578491 0.025849 0.078 Uiso 1 1 calc R U . . .
H6SB H 0.864297 0.500820 0.060391 0.078 Uiso 1 1 calc R U . . .
C7S C 0.88986(11) 0.60300(17) 0.10390(11) 0.0562(7) Uani 1 1 d . . . . .
H7SA H 0.920278 0.570635 0.122915 0.067 Uiso 1 1 calc R U . . .
H7SB H 0.904381 0.646699 0.084505 0.067 Uiso 1 1 calc R U . . .
C8S C 0.85642(10) 0.63278(14) 0.14460(10) 0.0461(5) Uani 1 1 d . . . . .
H8SA H 0.878280 0.635076 0.182629 0.055 Uiso 1 1 calc R U . . .
H8SB H 0.842576 0.685778 0.133909 0.055 Uiso 1 1 calc R U . . .
O3S O 0.73194(5) 0.47859(8) 0.43613(5) 0.0318(3) Uani 1 1 d . . . . .
C9S C 0.74220(8) 0.53332(12) 0.48154(8) 0.0352(4) Uani 1 1 d . . . . .
H9SA H 0.743671 0.587194 0.467162 0.042 Uiso 1 1 calc R U . . .
H9SB H 0.777106 0.521495 0.506034 0.042 Uiso 1 1 calc R U . . .
C10S C 0.69607(8) 0.52536(12) 0.51372(8) 0.0351(4) Uani 1 1 d . . . . .
H10B H 0.709443 0.506289 0.552049 0.042 Uiso 1 1 calc R U . . .
H10C H 0.677632 0.576058 0.515764 0.042 Uiso 1 1 calc R U . . .
C11S C 0.65837(8) 0.46649(12) 0.48069(8) 0.0344(4) Uani 1 1 d . . . . .
H11B H 0.642041 0.431902 0.505611 0.041 Uiso 1 1 calc R U . . .
H11C H 0.629241 0.492743 0.454425 0.041 Uiso 1 1 calc R U . . .
C12S C 0.69543(8) 0.42140(12) 0.44990(9) 0.0352(4) Uani 1 1 d . . . . .
H12B H 0.715011 0.380175 0.473916 0.042 Uiso 1 1 calc R U . . .
H12C H 0.674790 0.396909 0.415830 0.042 Uiso 1 1 calc R U . . .
O4S O 0.58926(6) 0.56971(8) 0.19885(6) 0.0391(3) Uani 1 1 d . . . . .
C13S C 0.57945(9) 0.64950(11) 0.21178(9) 0.0376(4) Uani 1 1 d . . . . .
H13A H 0.613721 0.679251 0.218707 0.045 Uiso 1 1 calc R U . . .
H13B H 0.562778 0.652508 0.245490 0.045 Uiso 1 1 calc R U . . .
C14S C 0.54126(8) 0.68271(12) 0.16151(10) 0.0380(5) Uani 1 1 d . . . . .
H14A H 0.505478 0.694391 0.170956 0.046 Uiso 1 1 calc R U . . .
H14B H 0.556202 0.731137 0.148129 0.046 Uiso 1 1 calc R U . . .
C15S C 0.53689(9) 0.61908(13) 0.11797(10) 0.0443(5) Uani 1 1 d . . . . .
H15B H 0.500144 0.616971 0.095181 0.053 Uiso 1 1 calc R U . . .
H15C H 0.563490 0.626810 0.093135 0.053 Uiso 1 1 calc R U . . .
C16S C 0.54925(8) 0.54619(12) 0.15290(9) 0.0357(4) Uani 1 1 d . . . . .
H16B H 0.516518 0.526992 0.165786 0.043 Uiso 1 1 calc R U . . .
H16C H 0.563174 0.504329 0.131348 0.043 Uiso 1 1 calc R U . . .
C17S C 0.95405(8) 1.11406(14) 0.46259(13) 0.1036(13) Uani 1 1 d DG U . . .
C18S C 0.89805(8) 1.11544(11) 0.45593(11) 0.0706(8) Uani 1 1 d DG U . . .
H18A H 0.880477 1.157974 0.470162 0.085 Uiso 1 1 calc R U . . .
C19S C 0.86775(7) 1.05458(13) 0.42845(11) 0.0848(10) Uani 1 1 d G U . . .
H19B H 0.829474 1.055526 0.423894 0.102 Uiso 1 1 calc R U . . .
C20S C 0.89345(10) 0.99234(12) 0.40762(11) 0.0811(9) Uani 1 1 d G U . . .
H20D H 0.872748 0.950751 0.388836 0.097 Uiso 1 1 calc R U . . .
C21S C 0.94946(10) 0.99096(14) 0.41428(13) 0.1189(15) Uani 1 1 d G U . . .
H21D H 0.967025 0.948422 0.400046 0.143 Uiso 1 1 calc R U . . .
C22S C 0.97975(7) 1.05182(17) 0.44176(15) 0.1373(18) Uani 1 1 d DG U . . .
H22B H 1.018029 1.050870 0.446314 0.165 Uiso 1 1 calc R U . . .
C23S C 0.9843(2) 1.1852(3) 0.4896(2) 0.1310(16) Uani 1 1 d D U . . .
H23D H 0.959365 1.218843 0.505311 0.197 Uiso 1 1 calc R U . . .
H23E H 0.999532 1.214366 0.461527 0.197 Uiso 1 1 calc R U . . .
H23F H 1.013558 1.168232 0.519394 0.197 Uiso 1 1 calc R U . . .
C24S C 0.5057(3) -0.0710(4) -0.0037(3) 0.056(3) Uani 0.288(2) 1 d DG U P B -1
C25S C 0.5323(3) -0.0155(4) 0.0329(3) 0.058(2) Uani 0.288(2) 1 d DG U P B -1
H25A H 0.560187 -0.031177 0.062537 0.070 Uiso 0.288(2) 1 calc R U P B -1
C26S C 0.5182(3) 0.0628(4) 0.0262(3) 0.054(3) Uani 0.288(2) 1 d G U P B -1
H26A H 0.536407 0.100707 0.051197 0.065 Uiso 0.288(2) 1 calc R U P B -1
C27S C 0.4774(3) 0.0857(4) -0.0172(3) 0.052(2) Uani 0.288(2) 1 d G U P B -1
H27A H 0.467773 0.139246 -0.021771 0.063 Uiso 0.288(2) 1 calc R U P B -1
C28S C 0.4508(3) 0.0303(5) -0.0538(3) 0.054(2) Uani 0.288(2) 1 d G U P B -1
H28A H 0.422920 0.045901 -0.083401 0.064 Uiso 0.288(2) 1 calc R U P B -1
C29S C 0.4649(3) -0.0481(4) -0.0470(3) 0.064(3) Uani 0.288(2) 1 d DG U P B -1
H29A H 0.446699 -0.085984 -0.072062 0.076 Uiso 0.288(2) 1 calc R U P B -1
C30S C 0.5215(7) -0.1562(6) 0.0120(7) 0.124(5) Uani 0.288(2) 1 d D U P B -1
H30B H 0.551558 -0.156822 0.043686 0.186 Uiso 0.288(2) 1 calc R U P B -1
H30C H 0.532469 -0.182370 -0.019937 0.186 Uiso 0.288(2) 1 calc R U P B -1
H30D H 0.490458 -0.183592 0.022048 0.186 Uiso 0.288(2) 1 calc R U P B -1
C24* C 0.4984(4) 0.0024(5) 0.0036(4) 0.049(2) Uani 0.212(2) 1 d DG U P C -2
C25* C 0.4886(4) -0.0711(5) -0.0203(4) 0.044(4) Uani 0.212(2) 1 d DG U P C -2
H25B H 0.460799 -0.077914 -0.051831 0.053 Uiso 0.212(2) 1 calc R U P C -2
C26* C 0.5196(4) -0.1346(4) 0.0021(4) 0.062(3) Uani 0.212(2) 1 d G U P C -2
H26B H 0.512860 -0.184810 -0.014202 0.074 Uiso 0.212(2) 1 calc R U P C -2
C27* C 0.5603(3) -0.1246(4) 0.0483(4) 0.051(2) Uani 0.212(2) 1 d G U P C -2
H27B H 0.581411 -0.167951 0.063576 0.061 Uiso 0.212(2) 1 calc R U P C -2
C28* C 0.5701(3) -0.0510(5) 0.0721(3) 0.047(2) Uani 0.212(2) 1 d G U P C -2
H28B H 0.597901 -0.044196 0.103726 0.057 Uiso 0.212(2) 1 calc R U P C -2
C29* C 0.5391(4) 0.0125(4) 0.0498(4) 0.050(3) Uani 0.212(2) 1 d DG U P C -2
H29B H 0.545842 0.062702 0.066097 0.060 Uiso 0.212(2) 1 calc R U P C -2
C30* C 0.4622(7) 0.0700(7) -0.0217(7) 0.074(4) Uani 0.212(2) 1 d D U P C -2
H30E H 0.437368 0.051531 -0.054839 0.111 Uiso 0.212(2) 1 calc R U P C -2
H30F H 0.484587 0.112229 -0.032188 0.111 Uiso 0.212(2) 1 calc R U P C -2
H30G H 0.441363 0.089316 0.005769 0.111 Uiso 0.212(2) 1 calc R U P C -2
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
O1 Na1 O1S 98.85(10) . . ?
O1 Na1 O4 90.22(5) . . ?
O1S Na1 O4 161.46(12) . . ?
O1 Na1 O3 90.64(4) . . ?
O1S Na1 O3 112.05(11) . . ?
O4 Na1 O3 83.79(4) . . ?
O1 Na1 O1* 96.94(12) . . ?
O4 Na1 O1* 149.66(14) . . ?
O3 Na1 O1* 125.37(14) . . ?
O1 Na1 N4 158.85(5) . . ?
O1S Na1 N4 92.80(10) . . ?
O4 Na1 N4 74.01(4) . . ?
O3 Na1 N4 101.31(5) . . ?
O1* Na1 N4 90.33(12) . . ?
O1 Na1 C49 114.36(5) . . ?
O1S Na1 C49 100.11(11) . . ?
O4 Na1 C49 90.67(5) . . ?
O3 Na1 C49 24.68(4) . . ?
O1* Na1 C49 112.63(13) . . ?
N4 Na1 C49 80.51(5) . . ?
O1 Na1 C73 111.95(5) . . ?
O1S Na1 C73 140.96(11) . . ?
O4 Na1 C73 23.16(4) . . ?
O3 Na1 C73 91.63(4) . . ?
O1* Na1 C73 133.04(13) . . ?
N4 Na1 C73 50.98(4) . . ?
C49 Na1 C73 88.79(5) . . ?
O1 Na1 Na3 46.75(3) . . ?
O1S Na1 Na3 106.35(11) . . ?
O4 Na1 Na3 91.66(3) . . ?
O3 Na1 Na3 44.51(3) . . ?
O1* Na1 Na3 114.62(13) . . ?
N4 Na1 Na3 144.97(4) . . ?
C49 Na1 Na3 67.61(3) . . ?
C73 Na1 Na3 112.14(4) . . ?
O1 Na1 Na2 46.11(3) . . ?
O1S Na1 Na2 140.85(10) . . ?
O4 Na1 Na2 44.24(3) . . ?
O3 Na1 Na2 88.74(3) . . ?
O1* Na1 Na2 132.92(12) . . ?
N4 Na1 Na2 116.08(4) . . ?
C49 Na1 Na2 109.85(4) . . ?
C73 Na1 Na2 65.96(3) . . ?
Na3 Na1 Na2 65.11(2) . . ?
O1 Na1 Na4 85.35(4) . . ?
O1S Na1 Na4 153.93(11) . . ?
O4 Na1 Na4 42.38(3) . . ?
O3 Na1 Na4 41.93(3) . . ?
O1* Na1 Na4 167.27(13) . . ?
N4 Na1 Na4 91.92(4) . . ?
C49 Na1 Na4 55.53(3) . . ?
C73 Na1 Na4 55.99(3) . . ?
Na3 Na1 Na4 58.471(19) . . ?
Na2 Na1 Na4 56.275(18) . . ?
O4 Na2 O2S 98.63(5) . . ?
O4 Na2 O2 92.43(5) . . ?
O2S Na2 O2 159.53(6) . . ?
O4 Na2 O1 89.99(4) . . ?
O2S Na2 O1 113.53(6) . . ?
O2 Na2 O1 83.47(4) . . ?
O4 Na2 N2 159.87(5) . . ?
O2S Na2 N2 92.05(5) . . ?
O2 Na2 N2 72.69(4) . . ?
O1 Na2 N2 101.37(5) . . ?
O4 Na2 C1 113.20(5) . . ?
O2S Na2 C1 100.47(6) . . ?
O2 Na2 C1 90.79(5) . . ?
O1 Na2 C1 24.62(4) . . ?
N2 Na2 C1 81.22(5) . . ?
O4 Na2 C25 113.86(5) . . ?
O2S Na2 C25 139.74(5) . . ?
O2 Na2 C25 22.49(4) . . ?
O1 Na2 C25 90.49(4) . . ?
N2 Na2 C25 50.24(4) . . ?
C1 Na2 C25 88.38(5) . . ?
O4 Na2 Na4 47.63(3) . . ?
O2S Na2 Na4 139.51(5) . . ?
O2 Na2 Na4 45.41(3) . . ?
O1 Na2 Na4 91.22(3) . . ?
N2 Na2 Na4 114.84(4) . . ?
C1 Na2 Na4 112.62(4) . . ?
C25 Na2 Na4 66.24(3) . . ?
O4 Na2 Na1 46.01(3) . . ?
O2S Na2 Na1 110.32(5) . . ?
O2 Na2 Na1 89.75(3) . . ?
O1 Na2 Na1 44.11(3) . . ?
N2 Na2 Na1 143.81(4) . . ?
C1 Na2 Na1 67.32(3) . . ?
C25 Na2 Na1 109.33(4) . . ?
Na4 Na2 Na1 65.34(2) . . ?
O4 Na2 Na3 86.39(4) . . ?
O2S Na2 Na3 155.40(5) . . ?
O2 Na2 Na3 41.92(3) . . ?
O1 Na2 Na3 42.08(3) . . ?
N2 Na2 Na3 90.98(4) . . ?
C1 Na2 Na3 55.95(3) . . ?
C25 Na2 Na3 54.66(3) . . ?
Na4 Na2 Na3 58.709(19) . . ?
Na1 Na2 Na3 57.016(18) . . ?
O3 Na3 O3S 97.92(5) . . ?
O3 Na3 O2 88.86(4) . . ?
O3S Na3 O2 121.71(5) . . ?
O3 Na3 O1 91.27(5) . . ?
O3S Na3 O1 153.84(5) . . ?
O2 Na3 O1 82.72(4) . . ?
O3 Na3 N1 163.79(5) . . ?
O3S Na3 N1 92.91(5) . . ?
O2 Na3 N1 95.69(5) . . ?
O1 Na3 N1 73.96(4) . . ?
O3 Na3 C25 110.56(5) . . ?
O3S Na3 C25 107.98(5) . . ?
O2 Na3 C25 23.50(4) . . ?
O1 Na3 C25 91.35(5) . . ?
N1 Na3 C25 77.11(5) . . ?
O3 Na3 C1 113.92(5) . . ?
O3S Na3 C1 137.25(5) . . ?
O2 Na3 C1 88.04(4) . . ?
O1 Na3 C1 23.10(4) . . ?
N1 Na3 C1 50.94(4) . . ?
C25 Na3 C1 87.46(5) . . ?
O3 Na3 Na1 47.27(3) . . ?
O3S Na3 Na1 134.80(4) . . ?
O2 Na3 Na1 89.96(3) . . ?
O1 Na3 Na1 44.63(3) . . ?
N1 Na3 Na1 117.01(4) . . ?
C25 Na3 Na1 111.12(4) . . ?
C1 Na3 Na1 66.74(4) . . ?
O3 Na3 Na4 45.32(3) . . ?
O3S Na3 Na4 115.04(4) . . ?
O2 Na3 Na4 43.71(3) . . ?
O1 Na3 Na4 88.73(3) . . ?
N1 Na3 Na4 138.26(4) . . ?
C25 Na3 Na4 65.40(4) . . ?
C1 Na3 Na4 107.67(4) . . ?
Na1 Na3 Na4 64.58(2) . . ?
O3 Na3 Na2 84.91(4) . . ?
O3S Na3 Na2 162.87(5) . . ?
O2 Na3 Na2 41.24(3) . . ?
O1 Na3 Na2 42.01(3) . . ?
N1 Na3 Na2 88.29(4) . . ?
C25 Na3 Na2 55.67(3) . . ?
C1 Na3 Na2 53.57(3) . . ?
Na1 Na3 Na2 57.874(19) . . ?
Na4 Na3 Na2 55.959(19) . . ?
O2 Na4 O4S 98.66(5) . . ?
O2 Na4 O3 89.12(4) . . ?
O4S Na4 O3 159.51(6) . . ?
O2 Na4 O4 91.59(4) . . ?
O4S Na4 O4 114.11(5) . . ?
O3 Na4 O4 84.39(4) . . ?
O2 Na4 N3 161.90(5) . . ?
O4S Na4 N3 93.96(5) . . ?
O3 Na4 N3 74.84(4) . . ?
O4 Na4 N3 95.04(5) . . ?
O2 Na4 C49 111.93(5) . . ?
O4S Na4 C49 141.22(5) . . ?
O3 Na4 C49 23.39(4) . . ?
O4 Na4 C49 89.05(4) . . ?
N3 Na4 C49 51.52(4) . . ?
O2 Na4 C73 113.28(5) . . ?
O4S Na4 C73 102.43(5) . . ?
O3 Na4 C73 91.67(4) . . ?
O4 Na4 C73 22.75(4) . . ?
N3 Na4 C73 76.18(5) . . ?
C49 Na4 C73 87.23(4) . . ?
O2 Na4 Na2 46.69(3) . . ?
O4S Na4 Na2 107.90(5) . . ?
O3 Na4 Na2 91.26(4) . . ?
O4 Na4 Na2 45.50(3) . . ?
N3 Na4 Na2 139.85(4) . . ?
C49 Na4 Na2 110.37(4) . . ?
C73 Na4 Na2 66.60(3) . . ?
O2 Na4 Na3 45.69(3) . . ?
O4S Na4 Na3 139.01(4) . . ?
O3 Na4 Na3 43.59(3) . . ?
O4 Na4 Na3 90.12(3) . . ?
N3 Na4 Na3 117.35(4) . . ?
C49 Na4 Na3 66.25(3) . . ?
C73 Na4 Na3 109.96(4) . . ?
Na2 Na4 Na3 65.33(2) . . ?
O2 Na4 Na1 85.21(4) . . ?
O4S Na4 Na1 156.24(5) . . ?
O3 Na4 Na1 42.78(3) . . ?
O4 Na4 Na1 42.15(3) . . ?
N3 Na4 Na1 88.46(4) . . ?
C49 Na4 Na1 53.96(3) . . ?
C73 Na4 Na1 55.23(3) . . ?
Na2 Na4 Na1 58.380(19) . . ?
Na3 Na4 Na1 56.950(19) . . ?
C1 O1 Na1 152.37(11) . . ?
C1 O1 Na2 106.18(10) . . ?
Na1 O1 Na2 89.78(4) . . ?
C1 O1 Na3 111.36(10) . . ?
Na1 O1 Na3 88.62(4) . . ?
Na2 O1 Na3 95.91(5) . . ?
C25 O2 Na4 146.96(11) . . ?
C25 O2 Na2 113.97(10) . . ?
Na4 O2 Na2 87.90(4) . . ?
C25 O2 Na3 109.81(10) . . ?
Na4 O2 Na3 90.60(4) . . ?
Na2 O2 Na3 96.84(5) . . ?
C49 O3 Na3 152.67(10) . . ?
C49 O3 Na4 110.76(10) . . ?
Na3 O3 Na4 91.09(4) . . ?
C49 O3 Na1 105.21(10) . . ?
Na3 O3 Na1 88.22(4) . . ?
Na4 O3 Na1 95.29(5) . . ?
C73 O4 Na2 148.65(10) . . ?
C73 O4 Na1 111.44(10) . . ?
Na2 O4 Na1 89.75(4) . . ?
C73 O4 Na4 112.56(10) . . ?
Na2 O4 Na4 86.86(4) . . ?
Na1 O4 Na4 95.47(5) . . ?
C13 N1 C2 116.51(14) . . ?
C13 N1 Na3 119.97(10) . . ?
C2 N1 Na3 102.16(10) . . ?
C13 N1 H1A 114.8(13) . . ?
C2 N1 H1A 105.4(14) . . ?
Na3 N1 H1A 94.9(15) . . ?
C37 N2 C26 118.97(14) . . ?
C37 N2 Na2 123.09(11) . . ?
C26 N2 Na2 101.62(10) . . ?
C37 N2 H2A 119.1(13) . . ?
C26 N2 H2A 103.8(14) . . ?
Na2 N2 H2A 83.7(15) . . ?
C61 N3 C50 117.77(13) . . ?
C61 N3 Na4 119.87(10) . . ?
C50 N3 Na4 102.16(9) . . ?
C61 N3 H3A 116.8(12) . . ?
C50 N3 H3A 105.6(12) . . ?
Na4 N3 H3A 90.4(14) . . ?
C85 N4 C74 116.79(13) . . ?
C85 N4 Na1 120.91(10) . . ?
C74 N4 Na1 101.55(9) . . ?
C85 N4 H4A 115.5(13) . . ?
C74 N4 H4A 108.0(14) . . ?
Na1 N4 H4A 90.4(14) . . ?
O1 C1 C2 129.03(15) . . ?
O1 C1 C5 123.82(15) . . ?
C2 C1 C5 107.13(14) . . ?
O1 C1 Na2 49.20(8) . . ?
C2 C1 Na2 119.44(11) . . ?
C5 C1 Na2 107.39(10) . . ?
O1 C1 Na3 45.54(8) . . ?
C2 C1 Na3 83.63(10) . . ?
C5 C1 Na3 167.96(11) . . ?
Na2 C1 Na3 70.48(4) . . ?
C1 C2 N1 123.24(15) . . ?
C1 C2 C3 109.88(15) . . ?
N1 C2 C3 126.57(15) . . ?
C12 C3 C4 117.15(16) . . ?
C12 C3 C2 137.08(17) . . ?
C4 C3 C2 105.75(15) . . ?
C9 C4 C5 124.12(17) . . ?
C9 C4 C3 125.24(17) . . ?
C5 C4 C3 110.61(15) . . ?
C6 C5 C4 119.25(16) . . ?
C6 C5 C1 134.11(16) . . ?
C4 C5 C1 106.58(15) . . ?
C5 C6 C7 118.15(18) . . ?
C5 C6 H6A 120.9 . . ?
C7 C6 H6A 120.9 . . ?
C8 C7 C6 122.22(19) . . ?
C8 C7 H7A 118.9 . . ?
C6 C7 H7A 118.9 . . ?
C7 C8 C9 120.60(17) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C4 C9 C8 115.64(17) . . ?
C4 C9 C10 116.15(18) . . ?
C8 C9 C10 128.21(17) . . ?
C11 C10 C9 119.29(17) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C10 C11 C12 123.53(18) . . ?
C10 C11 H11A 118.2 . . ?
C12 C11 H11A 118.2 . . ?
C3 C12 C11 118.62(18) . . ?
C3 C12 H12A 120.7 . . ?
C11 C12 H12A 120.7 . . ?
C14 C13 C18 120.53(16) . . ?
C14 C13 N1 119.17(15) . . ?
C18 C13 N1 120.27(16) . . ?
C15 C14 C13 118.34(17) . . ?
C15 C14 C19 117.85(17) . . ?
C13 C14 C19 123.79(15) . . ?
C16 C15 C14 121.72(18) . . ?
C16 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
C15 C16 C17 119.38(17) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C16 C17 C18 121.57(18) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C17 C18 C13 118.17(17) . . ?
C17 C18 C22 119.01(17) . . ?
C13 C18 C22 122.82(16) . . ?
C14 C19 C21 110.64(15) . . ?
C14 C19 C20 110.77(15) . . ?
C21 C19 C20 110.90(16) . . ?
C14 C19 H19A 108.1 . . ?
C21 C19 H19A 108.1 . . ?
C20 C19 H19A 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 109.98(18) . . ?
C24 C22 C18 110.65(18) . . ?
C23 C22 C18 112.99(17) . . ?
C24 C22 H22A 107.7 . . ?
C23 C22 H22A 107.7 . . ?
C18 C22 H22A 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 C26 129.09(15) . . ?
O2 C25 C29 124.13(14) . . ?
C26 C25 C29 106.77(14) . . ?
O2 C25 Na3 46.69(8) . . ?
C26 C25 Na3 126.20(11) . . ?
C29 C25 Na3 101.66(10) . . ?
O2 C25 Na2 43.54(7) . . ?
C26 C25 Na2 85.56(10) . . ?
C29 C25 Na2 167.67(11) . . ?
Na3 C25 Na2 69.67(4) . . ?
C25 C26 N2 122.25(15) . . ?
C25 C26 C27 110.00(14) . . ?
N2 C26 C27 127.71(15) . . ?
C36 C27 C28 116.90(16) . . ?
C36 C27 C26 137.21(16) . . ?
C28 C27 C26 105.88(14) . . ?
C33 C28 C29 124.24(16) . . ?
C33 C28 C27 125.27(16) . . ?
C29 C28 C27 110.46(15) . . ?
C30 C29 C28 119.06(15) . . ?
C30 C29 C25 134.18(15) . . ?
C28 C29 C25 106.75(14) . . ?
C29 C30 C31 118.32(16) . . ?
C29 C30 H30A 120.8 . . ?
C31 C30 H30A 120.8 . . ?
C32 C31 C30 122.11(17) . . ?
C32 C31 H31A 118.9 . . ?
C30 C31 H31A 118.9 . . ?
C31 C32 C33 120.51(16) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C28 C33 C32 115.71(16) . . ?
C28 C33 C34 116.22(16) . . ?
C32 C33 C34 128.06(16) . . ?
C35 C34 C33 119.29(16) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
C34 C35 C36 123.43(17) . . ?
C34 C35 H35A 118.3 . . ?
C36 C35 H35A 118.3 . . ?
C27 C36 C35 118.77(17) . . ?
C27 C36 H36A 120.6 . . ?
C35 C36 H36A 120.6 . . ?
C42 C37 C38 120.55(16) . . ?
C42 C37 N2 119.39(16) . . ?
C38 C37 N2 119.97(17) . . ?
C39 C38 C37 118.08(19) . . ?
C39 C38 C43 117.86(18) . . ?
C37 C38 C43 124.04(16) . . ?
C40 C39 C38 121.86(19) . . ?
C40 C39 H39A 119.1 . . ?
C38 C39 H39A 119.1 . . ?
C39 C40 C41 119.52(18) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
C40 C41 C42 121.4(2) . . ?
C40 C41 H41A 119.3 . . ?
C42 C41 H41A 119.3 . . ?
C41 C42 C37 118.57(18) . . ?
C41 C42 C46 117.79(18) . . ?
C37 C42 C46 123.64(16) . . ?
C45 C43 C38 109.65(18) . . ?
C45 C43 C44 109.3(2) . . ?
C38 C43 C44 113.86(19) . . ?
C45 C43 H43A 108.0 . . ?
C38 C43 H43A 108.0 . . ?
C44 C43 H43A 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 C47 111.42(16) . . ?
C42 C46 C48 110.51(16) . . ?
C47 C46 C48 111.03(17) . . ?
C42 C46 H46A 107.9 . . ?
C47 C46 H46A 107.9 . . ?
C48 C46 H46A 107.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O3 C49 C50 129.02(15) . . ?
O3 C49 C53 123.95(14) . . ?
C50 C49 C53 107.03(13) . . ?
O3 C49 Na1 50.11(8) . . ?
C50 C49 Na1 119.18(11) . . ?
C53 C49 Na1 105.25(10) . . ?
O3 C49 Na4 45.86(7) . . ?
C50 C49 Na4 83.23(9) . . ?
C53 C49 Na4 169.50(11) . . ?
Na1 C49 Na4 70.51(4) . . ?
C49 C50 N3 122.98(14) . . ?
C49 C50 C51 109.86(14) . . ?
N3 C50 C51 127.16(14) . . ?
C60 C51 C52 116.87(15) . . ?
C60 C51 C50 137.23(16) . . ?
C52 C51 C50 105.89(14) . . ?
C57 C52 C53 124.26(15) . . ?
C57 C52 C51 125.22(15) . . ?
C53 C52 C51 110.52(14) . . ?
C54 C53 C52 118.93(15) . . ?
C54 C53 C49 134.39(15) . . ?
C52 C53 C49 106.68(14) . . ?
C53 C54 C55 118.19(16) . . ?
C53 C54 H54A 120.9 . . ?
C55 C54 H54A 120.9 . . ?
C56 C55 C54 122.51(17) . . ?
C56 C55 H55A 118.7 . . ?
C54 C55 H55A 118.7 . . ?
C55 C56 C57 120.29(16) . . ?
C55 C56 H56A 119.9 . . ?
C57 C56 H56A 119.9 . . ?
C52 C57 C56 115.81(15) . . ?
C52 C57 C58 116.18(16) . . ?
C56 C57 C58 128.02(16) . . ?
C59 C58 C57 119.38(16) . . ?
C59 C58 H58A 120.3 . . ?
C57 C58 H58A 120.3 . . ?
C58 C59 C60 123.28(16) . . ?
C58 C59 H59A 118.4 . . ?
C60 C59 H59A 118.4 . . ?
C51 C60 C59 119.06(16) . . ?
C51 C60 H60A 120.5 . . ?
C59 C60 H60A 120.5 . . ?
C62 C61 C66 120.28(15) . . ?
C62 C61 N3 119.32(14) . . ?
C66 C61 N3 120.33(15) . . ?
C63 C62 C61 118.47(15) . . ?
C63 C62 C67 118.07(15) . . ?
C61 C62 C67 123.43(14) . . ?
C64 C63 C62 121.53(16) . . ?
C64 C63 H63A 119.2 . . ?
C62 C63 H63A 119.2 . . ?
C65 C64 C63 119.03(16) . . ?
C65 C64 H64A 120.5 . . ?
C63 C64 H64A 120.5 . . ?
C64 C65 C66 122.16(17) . . ?
C64 C65 H65A 118.9 . . ?
C66 C65 H65A 118.9 . . ?
C65 C66 C61 118.25(16) . . ?
C65 C66 C70 119.42(15) . . ?
C61 C66 C70 122.31(15) . . ?
C62 C67 C69 111.33(14) . . ?
C62 C67 C68 110.73(14) . . ?
C69 C67 C68 110.92(14) . . ?
C62 C67 H67A 107.9 . . ?
C69 C67 H67A 107.9 . . ?
C68 C67 H67A 107.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C70 C71 110.29(18) . . ?
C72 C70 C66 110.75(16) . . ?
C71 C70 C66 113.51(15) . . ?
C72 C70 H70A 107.3 . . ?
C71 C70 H70A 107.3 . . ?
C66 C70 H70A 107.3 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O4 C73 C74 129.08(15) . . ?
O4 C73 C77 124.00(14) . . ?
C74 C73 C77 106.91(14) . . ?
O4 C73 Na1 45.40(7) . . ?
C74 C73 Na1 83.87(10) . . ?
C77 C73 Na1 167.96(11) . . ?
O4 C73 Na4 44.69(7) . . ?
C74 C73 Na4 122.77(11) . . ?
C77 C73 Na4 108.14(9) . . ?
Na1 C73 Na4 68.78(4) . . ?
C73 C74 N4 123.49(14) . . ?
C73 C74 C75 109.91(14) . . ?
N4 C74 C75 126.49(14) . . ?
C84 C75 C76 117.04(15) . . ?
C84 C75 C74 136.82(16) . . ?
C76 C75 C74 106.10(14) . . ?
C81 C76 C77 124.52(15) . . ?
C81 C76 C75 125.20(15) . . ?
C77 C76 C75 110.27(14) . . ?
C78 C77 C76 118.80(15) . . ?
C78 C77 C73 134.39(15) . . ?
C76 C77 C73 106.79(14) . . ?
C77 C78 C79 118.18(16) . . ?
C77 C78 H78A 120.9 . . ?
C79 C78 H78A 120.9 . . ?
C80 C79 C78 122.57(16) . . ?
C80 C79 H79A 118.7 . . ?
C78 C79 H79A 118.7 . . ?
C79 C80 C81 120.25(16) . . ?
C79 C80 H80A 119.9 . . ?
C81 C80 H80A 119.9 . . ?
C76 C81 C80 115.68(15) . . ?
C76 C81 C82 116.26(15) . . ?
C80 C81 C82 128.06(16) . . ?
C83 C82 C81 119.35(15) . . ?
C83 C82 H82A 120.3 . . ?
C81 C82 H82A 120.3 . . ?
C82 C83 C84 123.26(16) . . ?
C82 C83 H83A 118.4 . . ?
C84 C83 H83A 118.4 . . ?
C75 C84 C83 118.89(16) . . ?
C75 C84 H84A 120.6 . . ?
C83 C84 H84A 120.6 . . ?
C90 C85 C86 120.19(14) . . ?
C90 C85 N4 119.09(14) . . ?
C86 C85 N4 120.71(14) . . ?
C87 C86 C85 118.30(15) . . ?
C87 C86 C91 117.64(15) . . ?
C85 C86 C91 124.03(14) . . ?
C88 C87 C86 121.98(16) . . ?
C88 C87 H87A 119.0 . . ?
C86 C87 H87A 119.0 . . ?
C89 C88 C87 118.89(16) . . ?
C89 C88 H88A 120.6 . . ?
C87 C88 H88A 120.6 . . ?
C88 C89 C90 122.01(16) . . ?
C88 C89 H89A 119.0 . . ?
C90 C89 H89A 119.0 . . ?
C89 C90 C85 118.44(15) . . ?
C89 C90 C94 117.12(15) . . ?
C85 C90 C94 124.44(14) . . ?
C86 C91 C92 110.09(16) . . ?
C86 C91 C93 112.77(16) . . ?
C92 C91 C93 109.38(17) . . ?
C86 C91 H91A 108.2 . . ?
C92 C91 H91A 108.2 . . ?
C93 C91 H91A 108.2 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 C95 110.48(14) . . ?
C90 C94 C96 111.14(15) . . ?
C95 C94 C96 110.17(15) . . ?
C90 C94 H94A 108.3 . . ?
C95 C94 H94A 108.3 . . ?
C96 C94 H94A 108.3 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C4S O1S C1S 104.0(4) . . ?
C4S O1S Na1 129.1(3) . . ?
C1S O1S Na1 126.1(3) . . ?
O1S C1S C2S 105.7(3) . . ?
O1S C1S H1SA 110.6 . . ?
C2S C1S H1SA 110.6 . . ?
O1S C1S H1SB 110.6 . . ?
C2S C1S H1SB 110.6 . . ?
H1SA C1S H1SB 108.7 . . ?
C1S C2S C3S 102.4(3) . . ?
C1S C2S H2SA 111.3 . . ?
C3S C2S H2SA 111.3 . . ?
C1S C2S H2SB 111.3 . . ?
C3S C2S H2SB 111.3 . . ?
H2SA C2S H2SB 109.2 . . ?
C4S C3S C2S 105.1(4) . . ?
C4S C3S H3SA 110.7 . . ?
C2S C3S H3SA 110.7 . . ?
C4S C3S H3SB 110.7 . . ?
C2S C3S H3SB 110.7 . . ?
H3SA C3S H3SB 108.8 . . ?
O1S C4S C3S 107.1(4) . . ?
O1S C4S H4SA 110.3 . . ?
C3S C4S H4SA 110.3 . . ?
O1S C4S H4SB 110.3 . . ?
C3S C4S H4SB 110.3 . . ?
H4SA C4S H4SB 108.6 . . ?
C4* O1* C1* 109.1(5) . . ?
C4* O1* Na1 122.7(4) . . ?
C1* O1* Na1 126.4(4) . . ?
O1* C1* C2* 106.6(5) . . ?
O1* C1* H1*A 110.4 . . ?
C2* C1* H1*A 110.4 . . ?
O1* C1* H1*B 110.4 . . ?
C2* C1* H1*B 110.4 . . ?
H1*A C1* H1*B 108.6 . . ?
C3* C2* C1* 107.5(5) . . ?
C3* C2* H2*A 110.2 . . ?
C1* C2* H2*A 110.2 . . ?
C3* C2* H2*B 110.2 . . ?
C1* C2* H2*B 110.2 . . ?
H2*A C2* H2*B 108.5 . . ?
C2* C3* C4* 102.4(5) . . ?
C2* C3* H3*A 111.3 . . ?
C4* C3* H3*A 111.3 . . ?
C2* C3* H3*B 111.3 . . ?
C4* C3* H3*B 111.3 . . ?
H3*A C3* H3*B 109.2 . . ?
O1* C4* C3* 108.4(5) . . ?
O1* C4* H4*A 110.0 . . ?
C3* C4* H4*A 110.0 . . ?
O1* C4* H4*B 110.0 . . ?
C3* C4* H4*B 110.0 . . ?
H4*A C4* H4*B 108.4 . . ?
C5S O2S C8S 106.78(17) . . ?
C5S O2S Na2 129.83(14) . . ?
C8S O2S Na2 122.90(13) . . ?
O2S C5S C6S 107.0(2) . . ?
O2S C5S H5SA 110.3 . . ?
C6S C5S H5SA 110.3 . . ?
O2S C5S H5SB 110.3 . . ?
C6S C5S H5SB 110.3 . . ?
H5SA C5S H5SB 108.6 . . ?
C5S C6S C7S 105.2(2) . . ?
C5S C6S H6SA 110.7 . . ?
C7S C6S H6SA 110.7 . . ?
C5S C6S H6SB 110.7 . . ?
C7S C6S H6SB 110.7 . . ?
H6SA C6S H6SB 108.8 . . ?
C8S C7S C6S 103.6(2) . . ?
C8S C7S H7SA 111.0 . . ?
C6S C7S H7SA 111.0 . . ?
C8S C7S H7SB 111.0 . . ?
C6S C7S H7SB 111.0 . . ?
H7SA C7S H7SB 109.0 . . ?
O2S C8S C7S 106.3(2) . . ?
O2S C8S H8SA 110.5 . . ?
C7S C8S H8SA 110.5 . . ?
O2S C8S H8SB 110.5 . . ?
C7S C8S H8SB 110.5 . . ?
H8SA C8S H8SB 108.7 . . ?
C12S O3S C9S 107.45(13) . . ?
C12S O3S Na3 125.76(11) . . ?
C9S O3S Na3 126.04(11) . . ?
O3S C9S C10S 106.96(15) . . ?
O3S C9S H9SA 110.3 . . ?
C10S C9S H9SA 110.3 . . ?
O3S C9S H9SB 110.3 . . ?
C10S C9S H9SB 110.3 . . ?
H9SA C9S H9SB 108.6 . . ?
C11S C10S C9S 104.41(15) . . ?
C11S C10S H10B 110.9 . . ?
C9S C10S H10B 110.9 . . ?
C11S C10S H10C 110.9 . . ?
C9S C10S H10C 110.9 . . ?
H10B C10S H10C 108.9 . . ?
C12S C11S C10S 102.76(16) . . ?
C12S C11S H11B 111.2 . . ?
C10S C11S H11B 111.2 . . ?
C12S C11S H11C 111.2 . . ?
C10S C11S H11C 111.2 . . ?
H11B C11S H11C 109.1 . . ?
O3S C12S C11S 104.41(15) . . ?
O3S C12S H12B 110.9 . . ?
C11S C12S H12B 110.9 . . ?
O3S C12S H12C 110.9 . . ?
C11S C12S H12C 110.9 . . ?
H12B C12S H12C 108.9 . . ?
C16S O4S C13S 108.50(15) . . ?
C16S O4S Na4 123.87(11) . . ?
C13S O4S Na4 127.61(12) . . ?
O4S C13S C14S 106.70(17) . . ?
O4S C13S H13A 110.4 . . ?
C14S C13S H13A 110.4 . . ?
O4S C13S H13B 110.4 . . ?
C14S C13S H13B 110.4 . . ?
H13A C13S H13B 108.6 . . ?
C15S C14S C13S 104.55(16) . . ?
C15S C14S H14A 110.8 . . ?
C13S C14S H14A 110.8 . . ?
C15S C14S H14B 110.8 . . ?
C13S C14S H14B 110.8 . . ?
H14A C14S H14B 108.9 . . ?
C16S C15S C14S 102.58(18) . . ?
C16S C15S H15B 111.3 . . ?
C14S C15S H15B 111.3 . . ?
C16S C15S H15C 111.3 . . ?
C14S C15S H15C 111.3 . . ?
H15B C15S H15C 109.2 . . ?
O4S C16S C15S 104.74(16) . . ?
O4S C16S H16B 110.8 . . ?
C15S C16S H16B 110.8 . . ?
O4S C16S H16C 110.8 . . ?
C15S C16S H16C 110.8 . . ?
H16B C16S H16C 108.9 . . ?
C18S C17S C22S 120.0 . . ?
C18S C17S C23S 117.0(2) . . ?
C22S C17S C23S 122.8(2) . . ?
C17S C18S C19S 120.0 . . ?
C17S C18S H18A 120.0 . . ?
C19S C18S H18A 120.0 . . ?
C18S C19S C20S 120.0 . . ?
C18S C19S H19B 120.0 . . ?
C20S C19S H19B 120.0 . . ?
C21S C20S C19S 120.0 . . ?
C21S C20S H20D 120.0 . . ?
C19S C20S H20D 120.0 . . ?
C22S C21S C20S 120.0 . . ?
C22S C21S H21D 120.0 . . ?
C20S C21S H21D 120.0 . . ?
C21S C22S C17S 120.0 . . ?
C21S C22S H22B 120.0 . . ?
C17S C22S H22B 120.0 . . ?
C17S C23S H23D 109.5 . . ?
C17S C23S H23E 109.5 . . ?
H23D C23S H23E 109.5 . . ?
C17S C23S H23F 109.5 . . ?
H23D C23S H23F 109.5 . . ?
H23E C23S H23F 109.5 . . ?
C25S C24S C29S 120.0 . . ?
C25S C24S C30S 114.5(5) . . ?
C29S C24S C30S 125.2(5) . . ?
C26S C25S C24S 120.0 . . ?
C26S C25S H25A 120.0 . . ?
C24S C25S H25A 120.0 . . ?
C25S C26S C27S 120.0 . . ?
C25S C26S H26A 120.0 . . ?
C27S C26S H26A 120.0 . . ?
C28S C27S C26S 120.0 . . ?
C28S C27S H27A 120.0 . . ?
C26S C27S H27A 120.0 . . ?
C29S C28S C27S 120.0 . . ?
C29S C28S H28A 120.0 . . ?
C27S C28S H28A 120.0 . . ?
C28S C29S C24S 120.0 . . ?
C28S C29S H29A 120.0 . . ?
C24S C29S H29A 120.0 . . ?
C24S C30S H30B 109.5 . . ?
C24S C30S H30C 109.5 . . ?
H30B C30S H30C 109.5 . . ?
C24S C30S H30D 109.5 . . ?
H30B C30S H30D 109.5 . . ?
H30C C30S H30D 109.5 . . ?
C25* C24* C29* 120.0 . . ?
C25* C24* C30* 117.9(5) . . ?
C29* C24* C30* 122.1(5) . . ?
C26* C25* C24* 120.0 . . ?
C26* C25* H25B 120.0 . . ?
C24* C25* H25B 120.0 . . ?
C25* C26* C27* 120.0 . . ?
C25* C26* H26B 120.0 . . ?
C27* C26* H26B 120.0 . . ?
C28* C27* C26* 120.0 . . ?
C28* C27* H27B 120.0 . . ?
C26* C27* H27B 120.0 . . ?
C27* C28* C29* 120.0 . . ?
C27* C28* H28B 120.0 . . ?
C29* C28* H28B 120.0 . . ?
C28* C29* C24* 120.0 . . ?
C28* C29* H29B 120.0 . . ?
C24* C29* H29B 120.0 . . ?
C24* C30* H30E 109.5 . . ?
C24* C30* H30F 109.5 . . ?
H30E C30* H30F 109.5 . . ?
C24* C30* H30G 109.5 . . ?
H30E C30* H30G 109.5 . . ?
H30F C30* H30G 109.5 . . ?
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 O1 2.2729(12) . ?
Na1 O1S 2.297(4) . ?
Na1 O4 2.3492(13) . ?
Na1 O3 2.3770(13) . ?
Na1 O1* 2.383(5) . ?
Na1 N4 2.6205(15) . ?
Na1 C49 2.9895(17) . ?
Na1 C73 3.0713(17) . ?
Na1 Na3 3.2343(9) . ?
Na1 Na2 3.2654(9) . ?
Na1 Na4 3.4851(9) . ?
Na2 O4 2.2783(13) . ?
Na2 O2S 2.3041(15) . ?
Na2 O2 2.3222(13) . ?
Na2 O1 2.3533(13) . ?
Na2 N2 2.6742(16) . ?
Na2 C1 2.9858(18) . ?
Na2 C25 3.0803(17) . ?
Na2 Na4 3.1893(9) . ?
Na2 Na3 3.4976(9) . ?
Na3 O3 2.2684(12) . ?
Na3 O3S 2.3256(14) . ?
Na3 O2 2.3535(13) . ?
Na3 O1 2.3566(13) . ?
Na3 N1 2.6058(15) . ?
Na3 C25 3.0428(17) . ?
Na3 C1 3.0749(17) . ?
Na3 Na4 3.2890(9) . ?
Na4 O2 2.2729(13) . ?
Na4 O4S 2.3233(14) . ?
Na4 O3 2.3390(13) . ?
Na4 O4 2.3599(13) . ?
Na4 N3 2.5659(15) . ?
Na4 C49 3.0479(17) . ?
Na4 C73 3.0990(17) . ?
O1 C1 1.2953(19) . ?
O2 C25 1.2895(19) . ?
O3 C49 1.2938(19) . ?
O4 C73 1.2979(19) . ?
N1 C13 1.431(2) . ?
N1 C2 1.435(2) . ?
N1 H1A 0.79(2) . ?
N2 C37 1.429(2) . ?
N2 C26 1.434(2) . ?
N2 H2A 0.81(2) . ?
N3 C61 1.427(2) . ?
N3 C50 1.438(2) . ?
N3 H3A 0.822(19) . ?
N4 C85 1.4291(19) . ?
N4 C74 1.436(2) . ?
N4 H4A 0.784(19) . ?
C1 C2 1.383(2) . ?
C1 C5 1.490(2) . ?
C2 C3 1.462(2) . ?
C3 C12 1.369(2) . ?
C3 C4 1.420(2) . ?
C4 C9 1.387(2) . ?
C4 C5 1.402(2) . ?
C5 C6 1.362(3) . ?
C6 C7 1.417(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.369(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.418(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.420(3) . ?
C10 C11 1.364(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.424(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.401(3) . ?
C13 C18 1.407(2) . ?
C14 C15 1.391(3) . ?
C14 C19 1.518(3) . ?
C15 C16 1.373(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.376(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.393(3) . ?
C17 H17A 0.9500 . ?
C18 C22 1.525(3) . ?
C19 C21 1.525(3) . ?
C19 C20 1.530(2) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.507(3) . ?
C22 C23 1.517(3) . ?
C22 H22A 1.0000 . ?
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 C26 1.387(2) . ?
C25 C29 1.489(2) . ?
C26 C27 1.455(2) . ?
C27 C36 1.377(2) . ?
C27 C28 1.420(2) . ?
C28 C33 1.385(2) . ?
C28 C29 1.401(2) . ?
C29 C30 1.363(2) . ?
C30 C31 1.414(2) . ?
C30 H30A 0.9500 . ?
C31 C32 1.372(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.416(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.423(3) . ?
C34 C35 1.365(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.422(3) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C42 1.395(3) . ?
C37 C38 1.407(3) . ?
C38 C39 1.392(3) . ?
C38 C43 1.518(3) . ?
C39 C40 1.367(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.373(3) . ?
C40 H40A 0.9500 . ?
C41 C42 1.394(2) . ?
C41 H41A 0.9500 . ?
C42 C46 1.517(3) . ?
C43 C45 1.518(4) . ?
C43 C44 1.520(3) . ?
C43 H43A 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.520(3) . ?
C46 C48 1.524(3) . ?
C46 H46A 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.382(2) . ?
C49 C53 1.489(2) . ?
C50 C51 1.462(2) . ?
C51 C60 1.373(2) . ?
C51 C52 1.416(2) . ?
C52 C57 1.389(2) . ?
C52 C53 1.402(2) . ?
C53 C54 1.365(2) . ?
C54 C55 1.413(2) . ?
C54 H54A 0.9500 . ?
C55 C56 1.372(3) . ?
C55 H55A 0.9500 . ?
C56 C57 1.413(3) . ?
C56 H56A 0.9500 . ?
C57 C58 1.423(2) . ?
C58 C59 1.360(3) . ?
C58 H58A 0.9500 . ?
C59 C60 1.422(2) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.400(2) . ?
C61 C66 1.409(2) . ?
C62 C63 1.396(2) . ?
C62 C67 1.518(2) . ?
C63 C64 1.376(3) . ?
C63 H63A 0.9500 . ?
C64 C65 1.373(3) . ?
C64 H64A 0.9500 . ?
C65 C66 1.386(2) . ?
C65 H65A 0.9500 . ?
C66 C70 1.518(2) . ?
C67 C69 1.524(2) . ?
C67 C68 1.530(2) . ?
C67 H67A 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.510(3) . ?
C70 C71 1.517(3) . ?
C70 H70A 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.382(2) . ?
C73 C77 1.489(2) . ?
C74 C75 1.459(2) . ?
C75 C84 1.372(2) . ?
C75 C76 1.415(2) . ?
C76 C81 1.386(2) . ?
C76 C77 1.404(2) . ?
C77 C78 1.366(2) . ?
C78 C79 1.415(3) . ?
C78 H78A 0.9500 . ?
C79 C80 1.372(3) . ?
C79 H79A 0.9500 . ?
C80 C81 1.418(2) . ?
C80 H80A 0.9500 . ?
C81 C82 1.421(2) . ?
C82 C83 1.362(3) . ?
C82 H82A 0.9500 . ?
C83 C84 1.423(2) . ?
C83 H83A 0.9500 . ?
C84 H84A 0.9500 . ?
C85 C90 1.403(2) . ?
C85 C86 1.407(2) . ?
C86 C87 1.390(2) . ?
C86 C91 1.522(2) . ?
C87 C88 1.374(3) . ?
C87 H87A 0.9500 . ?
C88 C89 1.372(3) . ?
C88 H88A 0.9500 . ?
C89 C90 1.388(2) . ?
C89 H89A 0.9500 . ?
C90 C94 1.516(2) . ?
C91 C92 1.524(3) . ?
C91 C93 1.527(3) . ?
C91 H91A 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.524(2) . ?
C94 C96 1.526(2) . ?
C94 H94A 1.0000 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
O1S C4S 1.421(4) . ?
O1S C1S 1.423(4) . ?
C1S C2S 1.492(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.507(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.496(5) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O1* C4* 1.420(5) . ?
O1* C1* 1.425(5) . ?
C1* C2* 1.481(5) . ?
C1* H1*A 0.9900 . ?
C1* H1*B 0.9900 . ?
C2* C3* 1.471(5) . ?
C2* H2*A 0.9900 . ?
C2* H2*B 0.9900 . ?
C3* C4* 1.496(5) . ?
C3* H3*A 0.9900 . ?
C3* H3*B 0.9900 . ?
C4* H4*A 0.9900 . ?
C4* H4*B 0.9900 . ?
O2S C5S 1.408(3) . ?
O2S C8S 1.425(3) . ?
C5S C6S 1.502(3) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.520(4) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.503(3) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
O3S C12S 1.424(2) . ?
O3S C9S 1.438(2) . ?
C9S C10S 1.521(3) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.513(3) . ?
C10S H10B 0.9900 . ?
C10S H10C 0.9900 . ?
C11S C12S 1.512(3) . ?
C11S H11B 0.9900 . ?
C11S H11C 0.9900 . ?
C12S H12B 0.9900 . ?
C12S H12C 0.9900 . ?
O4S C16S 1.423(2) . ?
O4S C13S 1.434(2) . ?
C13S C14S 1.525(3) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C14S C15S 1.512(3) . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
C15S C16S 1.512(3) . ?
C15S H15B 0.9900 . ?
C15S H15C 0.9900 . ?
C16S H16B 0.9900 . ?
C16S H16C 0.9900 . ?
C17S C18S 1.3900 . ?
C17S C22S 1.3900 . ?
C17S C23S 1.523(5) . ?
C18S C19S 1.3900 . ?
C18S H18A 0.9500 . ?
C19S C20S 1.3900 . ?
C19S H19B 0.9500 . ?
C20S C21S 1.3900 . ?
C20S H20D 0.9500 . ?
C21S C22S 1.3900 . ?
C21S H21D 0.9500 . ?
C22S H22B 0.9500 . ?
C23S H23D 0.9800 . ?
C23S H23E 0.9800 . ?
C23S H23F 0.9800 . ?
C24S C25S 1.3900 . ?
C24S C29S 1.3900 . ?
C24S C30S 1.542(7) . ?
C25S C26S 1.3900 . ?
C25S H25A 0.9500 . ?
C26S C27S 1.3900 . ?
C26S H26A 0.9500 . ?
C27S C28S 1.3900 . ?
C27S H27A 0.9500 . ?
C28S C29S 1.3900 . ?
C28S H28A 0.9500 . ?
C29S H29A 0.9500 . ?
C30S H30B 0.9800 . ?
C30S H30C 0.9800 . ?
C30S H30D 0.9800 . ?
C24* C25* 1.3900 . ?
C24* C29* 1.3900 . ?
C24* C30* 1.532(7) . ?
C25* C26* 1.3900 . ?
C25* H25B 0.9500 . ?
C26* C27* 1.3900 . ?
C26* H26B 0.9500 . ?
C27* C28* 1.3900 . ?
C27* H27B 0.9500 . ?
C28* C29* 1.3900 . ?
C28* H28B 0.9500 . ?
C29* H29B 0.9500 . ?
C30* H30E 0.9800 . ?
C30* H30F 0.9800 . ?
C30* H30G 0.9800 . ?
