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#$Date: 2024-08-05 21:54:09 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/64/7716473.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_7716473
loop_
_publ_author_name
'Khrizanforova, Vera V.'
'Fayzullin, Robert R.'
'Morozov, Vladimir I.'
'Budnikova, Yulia H.'
_publ_section_title
;
 Proton-assisted seven-electron acceptor properties of
 di-iso-propylphenyl-bis-iminoacenaphthene.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11659
_journal_page_last               11663
_journal_paper_doi               10.1039/d4dt01039f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C48 H67 N2 Na O3'
_chemical_formula_sum            'C48 H67 N2 Na O3'
_chemical_formula_weight         743.02
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-02 deposited with the CCDC.	2024-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.5627(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2430(11)
_cell_length_b                   11.4393(6)
_cell_length_c                   18.8683(10)
_cell_measurement_reflns_used    91053
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.01
_cell_measurement_theta_min      2.27
_cell_volume                     4348.7(4)
_computing_cell_refinement       'APEX4 v2021.10-0 (Bruker AXS)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker AXS)'
_computing_data_reduction        'APEX4 v2021.10-0 (Bruker AXS)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            360243
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_min         2.085
_diffrn_source                   'microfocus Mo X-ray tube'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9361
_exptl_absorpt_correction_T_min  0.8927
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Stalke et al., 2015)

 Equivalent reflections defined by point group 2/m for scaling and error model
 Mean and maximum errors in direction cosine check function =   0.000   0.004
 Restraint esd for equal adjacent scale factors =  0.0050
 Maximum odd and even orders for spherical harmonics =   1   4

 wR2(int) =  0.1349 (selected reflections only, before parameter refinement)
 wR2(int) =  0.0772 (selected reflections only, after parameter refinement)

  392384 total and  14525 unique reflections assuming Friedel's law
 plus  12059 total and  3658 unique reflections in fast scans
 Reflections rejected for which |I-|/su >   3.00
 where:  su^2 = sigma(I)^2 + (  0.04000 )^2  (sigma(I) from SAINT)

  386142 total and  14523 unique reflections left after |I-|/su test
 plus  11608 total and  3646 unique reflections in fast scans
 su^2 = [K*sigma(I)]^2 + [g]^2  where sigma(I) is from SAINT

 Error model 5: refine all K and overall g
 Run 2theta R(int) Incid. factors Diffr. factors    K      g   I/s(lim) Total I>2sig(I)
   1  25.1  0.0669  0.110 - 0.140  1.017 - 1.052  1.027  0.0436  22.9   26797   16806
   2  28.2  0.0778  0.105 - 0.161  1.018 - 1.058  1.046  0.0436  22.9   26206   15469
   3  25.0  0.0691  0.112 - 0.154  1.017 - 1.051  1.035  0.0436  22.9   23599   14070
   4  25.1  0.0719  0.102 - 0.168  1.017 - 1.052  1.049  0.0436  22.9   26754   16403
   5  25.0  0.0727  0.095 - 0.182  1.017 - 1.056  1.038  0.0436  22.9   25263   14835
   6  25.0  0.0723  0.101 - 0.162  1.018 - 1.058  1.021  0.0436  22.9   25261   15236
   7  25.1  0.0719  0.099 - 0.176  1.017 - 1.054  1.028  0.0436  22.9   23280   13896
   8  25.0  0.0758  0.102 - 0.174  1.017 - 1.052  1.040  0.0436  22.9   25632   15201
   9  25.0  0.0723  0.110 - 0.156  1.017 - 1.054  1.038  0.0436  22.9   26843   16274
  10  25.0  0.0735  0.110 - 0.149  1.018 - 1.054  1.037  0.0436  22.9   26107   15431
  11  25.0  0.0666  0.106 - 0.157  1.017 - 1.052  1.035  0.0436  22.9   26761   16698
  12 -25.1  0.0697  0.096 - 0.166  1.017 - 1.055  1.030  0.0436  22.9   24960   14520
  13 -25.1  0.0677  0.113 - 0.156  1.017 - 1.052  1.026  0.0436  22.9   25604   15661
  14  25.0  0.0649  0.090 - 0.175  1.017 - 1.058  1.046  0.0436  22.9   37448   24164
  15  25.0  0.0660  0.097 - 0.160  1.017 - 1.052  1.066  0.0436  22.9   15627    9592
  16f  0.0  0.1358  0.090 - 0.175  1.018 - 1.053  1.049  0.0436  22.9   11608    5945

       4 Overloads replaced by fast scan measurements
  386146 Corrected reflections written to file hkl
 Estimated minimum and maximum transmission:  0.8927  0.9361
 Additional spherical absorption correction applied with mu*r =  0.0100
 3lambda correction factor = 0.00150
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       plank
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         12718
_refine_ls_number_restraints     466
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0677P)²+2.3658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10586
_reflns_number_total             12718
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01039f2.cif
_cod_data_source_block           khriz045
_cod_depositor_comments
'Adding full bibliography for 7716473--7716476.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716473
_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   0.983
_shelx_estimated_absorpt_t_max   0.991
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 0.24956(3) 0.22404(4) 0.35819(3) 0.02516(12) Uani 1 1 d . . . . .
N1 N 0.33336(5) 0.35106(8) 0.29117(5) 0.01854(18) Uani 1 1 d . . . . .
H1 H 0.3416(8) 0.2875(15) 0.2666(9) 0.025(4) Uiso 1 1 d . . . . .
N2 N 0.18836(5) 0.38099(9) 0.29911(5) 0.01987(19) Uani 1 1 d . . . . .
C11 C 0.39368(5) 0.39782(10) 0.32562(6) 0.0186(2) Uani 1 1 d . . . . .
C12 C 0.39125(6) 0.48530(10) 0.37769(6) 0.0202(2) Uani 1 1 d . . . . .
C13 C 0.45076(6) 0.52584(11) 0.41287(7) 0.0246(2) Uani 1 1 d . . . . .
H13 H 0.449582 0.586061 0.447394 0.030 Uiso 1 1 calc R U . . .
C14 C 0.51150(6) 0.48016(12) 0.39851(7) 0.0278(3) Uani 1 1 d . . . . .
H14 H 0.551408 0.507805 0.423602 0.033 Uiso 1 1 calc R U . . .
C15 C 0.51346(6) 0.39405(12) 0.34737(7) 0.0270(3) Uani 1 1 d . . . . .
H15 H 0.555049 0.361850 0.338222 0.032 Uiso 1 1 calc R U . . .
C16 C 0.45563(6) 0.35333(11) 0.30885(7) 0.0224(2) Uani 1 1 d . . . . .
C21 C 0.11853(6) 0.38711(11) 0.29579(7) 0.0222(2) Uani 1 1 d . . . . .
C22 C 0.08880(6) 0.43871(12) 0.35336(7) 0.0254(2) Uani 1 1 d . . . . .
C23 C 0.02025(7) 0.43212(14) 0.35513(8) 0.0331(3) Uani 1 1 d . . . . .
H23 H 0.000495 0.466445 0.393783 0.040 Uiso 1 1 calc R U . . .
C24 C -0.01950(7) 0.37670(14) 0.30182(9) 0.0365(3) Uani 1 1 d . . . . .
H24 H -0.066139 0.372650 0.303926 0.044 Uiso 1 1 calc R U . . .
C25 C 0.00902(7) 0.32714(13) 0.24536(9) 0.0337(3) Uani 1 1 d . . . . .
H25 H -0.018518 0.289062 0.208770 0.040 Uiso 1 1 calc R U . . .
C26 C 0.07777(6) 0.33179(12) 0.24087(7) 0.0269(2) Uani 1 1 d . . . . .
C101 C 0.29074(5) 0.42898(10) 0.24779(6) 0.0177(2) Uani 1 1 d . . . . .
C102 C 0.22191(5) 0.43907(10) 0.25318(6) 0.0179(2) Uani 1 1 d . . . . .
C103 C 0.19690(6) 0.53013(10) 0.19954(6) 0.0200(2) Uani 1 1 d . . . . .
C104 C 0.25208(6) 0.56575(10) 0.16491(6) 0.0205(2) Uani 1 1 d . . . . .
C105 C 0.31059(6) 0.50580(10) 0.19363(6) 0.0196(2) Uani 1 1 d . . . . .
C106 C 0.36946(6) 0.53352(12) 0.16529(7) 0.0259(2) Uani 1 1 d . . . . .
H106 H 0.409966 0.497158 0.182850 0.031 Uiso 1 1 calc R U . . .
C107 C 0.36795(7) 0.61745(13) 0.10941(8) 0.0327(3) Uani 1 1 d . . . . .
H107 H 0.408402 0.635490 0.090173 0.039 Uiso 1 1 calc R U . . .
C108 C 0.31146(8) 0.67364(12) 0.08185(7) 0.0324(3) Uani 1 1 d . . . . .
H108 H 0.312978 0.728405 0.044195 0.039 Uiso 1 1 calc R U . . .
C109 C 0.25016(7) 0.64868(11) 0.11057(6) 0.0256(2) Uani 1 1 d . . . . .
C110 C 0.18746(7) 0.70040(11) 0.09093(7) 0.0299(3) Uani 1 1 d . . . . .
H110 H 0.182869 0.756971 0.053926 0.036 Uiso 1 1 calc R U . . .
C111 C 0.13331(7) 0.66907(12) 0.12518(7) 0.0299(3) Uani 1 1 d . . . . .
H111 H 0.091973 0.706037 0.111677 0.036 Uiso 1 1 calc R U . . .
C112 C 0.13665(6) 0.58348(11) 0.18007(7) 0.0253(2) Uani 1 1 d . . . . .
H112 H 0.098342 0.563454 0.202816 0.030 Uiso 1 1 calc R U . . .
C121 C 0.32635(6) 0.53712(11) 0.39718(6) 0.0216(2) Uani 1 1 d . . . . .
H121 H 0.289142 0.490564 0.372497 0.026 Uiso 1 1 calc R U . . .
C122 C 0.31961(7) 0.66313(12) 0.37049(8) 0.0322(3) Uani 1 1 d . . . . .
H12A H 0.276868 0.695029 0.381572 0.048 Uiso 1 1 calc R U . . .
H12B H 0.321905 0.664687 0.318856 0.048 Uiso 1 1 calc R U . . .
H12C H 0.355718 0.710459 0.393928 0.048 Uiso 1 1 calc R U . . .
C123 C 0.32062(7) 0.53080(12) 0.47738(7) 0.0281(3) Uani 1 1 d . . . . .
H12D H 0.354300 0.581369 0.502442 0.042 Uiso 1 1 calc R U . . .
H12E H 0.327544 0.450012 0.493720 0.042 Uiso 1 1 calc R U . . .
H12F H 0.276362 0.556980 0.487335 0.042 Uiso 1 1 calc R U . . .
C161 C 0.46070(6) 0.26284(12) 0.25065(7) 0.0268(2) Uani 1 1 d . . . . .
H161 H 0.421818 0.274422 0.214424 0.032 Uiso 1 1 calc R U . . .
C162 C 0.45606(7) 0.13865(13) 0.28022(9) 0.0347(3) Uani 1 1 d . . . . .
H16A H 0.460995 0.081897 0.242186 0.052 Uiso 1 1 calc R U . . .
H16B H 0.412808 0.127896 0.298562 0.052 Uiso 1 1 calc R U . . .
H16C H 0.491425 0.126749 0.318825 0.052 Uiso 1 1 calc R U . . .
C163 C 0.52379(8) 0.27549(15) 0.21216(9) 0.0394(3) Uani 1 1 d . . . . .
H16D H 0.562628 0.254454 0.244752 0.059 Uiso 1 1 calc R U . . .
H16E H 0.528044 0.356577 0.196472 0.059 Uiso 1 1 calc R U . . .
H16F H 0.520960 0.223500 0.170691 0.059 Uiso 1 1 calc R U . . .
C221 C 0.13145(7) 0.50473(12) 0.41032(7) 0.0273(3) Uani 1 1 d . . . . .
H221 H 0.176511 0.468080 0.414758 0.033 Uiso 1 1 calc R U . . .
C222 C 0.10555(10) 0.50124(17) 0.48382(8) 0.0454(4) Uani 1 1 d . . . . .
H22A H 0.139124 0.533804 0.519290 0.068 Uiso 1 1 calc R U . . .
H22B H 0.096194 0.420146 0.496275 0.068 Uiso 1 1 calc R U . . .
H22C H 0.064751 0.547543 0.482962 0.068 Uiso 1 1 calc R U . . .
C223 C 0.13922(8) 0.63087(14) 0.38723(8) 0.0369(3) Uani 1 1 d . . . . .
H22D H 0.095643 0.668923 0.382026 0.055 Uiso 1 1 calc R U . . .
H22E H 0.158467 0.632683 0.341542 0.055 Uiso 1 1 calc R U . . .
H22F H 0.168546 0.672326 0.423215 0.055 Uiso 1 1 calc R U . . .
C261 C 0.10705(7) 0.26980(13) 0.18045(8) 0.0322(3) Uani 1 1 d . . . . .
H261 H 0.153459 0.298790 0.178640 0.039 Uiso 1 1 calc R U . . .
C262 C 0.06858(9) 0.29371(18) 0.10800(9) 0.0470(4) Uani 1 1 d . . . . .
H26A H 0.092800 0.260528 0.070220 0.070 Uiso 1 1 calc R U . . .
H26B H 0.063761 0.378262 0.100924 0.070 Uiso 1 1 calc R U . . .
H26C H 0.024555 0.257637 0.106485 0.070 Uiso 1 1 calc R U . . .
C263 C 0.11027(10) 0.13835(15) 0.19519(11) 0.0499(4) Uani 1 1 d . . . . .
H26D H 0.065341 0.108257 0.198460 0.075 Uiso 1 1 calc R U . . .
H26E H 0.137471 0.123947 0.240183 0.075 Uiso 1 1 calc R U . . .
H26F H 0.130065 0.098624 0.156373 0.075 Uiso 1 1 calc R U . . .
O3 O 0.28631(5) 0.07432(8) 0.28143(5) 0.0314(2) Uani 1 1 d D U . . .
C31 C 0.28556(9) 0.08638(13) 0.20539(8) 0.0365(3) Uani 1 1 d D U . . .
H31A H 0.329842 0.110438 0.192538 0.044 Uiso 1 1 calc R U . . .
H31B H 0.252689 0.146077 0.187461 0.044 Uiso 1 1 calc R U . . .
C32 C 0.26670(10) -0.03349(14) 0.17322(8) 0.0428(4) Uani 1 1 d D U . . .
H32A H 0.227070 -0.027677 0.138284 0.051 Uiso 0.806(8) 1 calc R U P A 1
H32B H 0.303789 -0.067293 0.149424 0.051 Uiso 0.806(8) 1 calc R U P A 1
H32C H 0.218491 -0.038099 0.158466 0.051 Uiso 0.194(8) 1 calc R U P A 2
H32D H 0.291403 -0.050039 0.131556 0.051 Uiso 0.194(8) 1 calc R U P A 2
C33 C 0.2521(2) -0.1068(2) 0.23720(12) 0.0460(8) Uani 0.806(8) 1 d D U P A 1
H33A H 0.264871 -0.189536 0.231340 0.055 Uiso 0.806(8) 1 calc R U P A 1
H33B H 0.204648 -0.102706 0.245524 0.055 Uiso 0.806(8) 1 calc R U P A 1
C34 C 0.29597(17) -0.04798(19) 0.29717(14) 0.0338(6) Uani 0.806(8) 1 d D U P A 1
H34A H 0.281405 -0.067878 0.344292 0.041 Uiso 0.806(8) 1 calc R U P A 1
H34B H 0.343066 -0.070649 0.296163 0.041 Uiso 0.806(8) 1 calc R U P A 1
C33' C 0.2865(7) -0.1173(5) 0.2337(3) 0.038(2) Uani 0.194(8) 1 d D U P A 2
H33C H 0.333814 -0.139735 0.234634 0.046 Uiso 0.194(8) 1 calc R U P A 2
H33D H 0.258751 -0.188695 0.230024 0.046 Uiso 0.194(8) 1 calc R U P A 2
C34' C 0.2739(9) -0.0454(5) 0.2989(5) 0.044(3) Uani 0.194(8) 1 d D U P A 2
H34C H 0.227442 -0.055263 0.310191 0.053 Uiso 0.194(8) 1 calc R U P A 2
H34D H 0.303956 -0.070316 0.340681 0.053 Uiso 0.194(8) 1 calc R U P A 2
O4 O 0.15988(6) 0.10075(11) 0.39151(8) 0.0496(3) Uani 1 1 d D U . . .
C41 C 0.16211(15) -0.0196(2) 0.4143(2) 0.0467(7) Uani 0.711(6) 1 d D U P B 1
H41A H 0.202747 -0.035168 0.446470 0.056 Uiso 0.711(6) 1 calc R U P B 1
H41B H 0.161185 -0.072891 0.372905 0.056 Uiso 0.711(6) 1 calc R U P B 1
C42 C 0.10057(15) -0.0352(3) 0.4532(2) 0.0517(9) Uani 0.711(6) 1 d D U P B 1
H42A H 0.107826 -0.007841 0.503087 0.062 Uiso 0.711(6) 1 calc R U P B 1
H42B H 0.085573 -0.117602 0.452322 0.062 Uiso 0.711(6) 1 calc R U P B 1
C43 C 0.05120(17) 0.0442(5) 0.4078(4) 0.0542(7) Uani 0.711(6) 1 d D U P B 1
H43A H 0.035684 0.007230 0.361718 0.065 Uiso 0.711(6) 1 calc R U P B 1
H43B H 0.012441 0.064722 0.433502 0.065 Uiso 0.711(6) 1 calc R U P B 1
C44 C 0.09348(11) 0.14691(18) 0.39803(13) 0.0293(5) Uani 0.711(6) 1 d D U P B 1
H44A H 0.076990 0.190499 0.354544 0.035 Uiso 0.711(6) 1 calc R U P B 1
H44B H 0.093886 0.200117 0.439452 0.035 Uiso 0.711(6) 1 calc R U P B 1
C41' C 0.1668(3) 0.0102(5) 0.4462(4) 0.0373(14) Uani 0.289(6) 1 d D U P B 2
H41C H 0.163796 0.042317 0.494470 0.045 Uiso 0.289(6) 1 calc R U P B 2
H41D H 0.208533 -0.034584 0.445128 0.045 Uiso 0.289(6) 1 calc R U P B 2
C42' C 0.1058(4) -0.0621(6) 0.4201(5) 0.0495(18) Uani 0.289(6) 1 d D U P B 2
H42C H 0.096033 -0.123504 0.454536 0.059 Uiso 0.289(6) 1 calc R U P B 2
H42D H 0.109672 -0.097447 0.372771 0.059 Uiso 0.289(6) 1 calc R U P B 2
C43' C 0.0545(4) 0.0395(12) 0.4169(10) 0.0542(7) Uani 0.289(6) 1 d D U P B 2
H43C H 0.009374 0.014847 0.397736 0.065 Uiso 0.289(6) 1 calc R U P B 2
H43D H 0.053031 0.079848 0.463091 0.065 Uiso 0.289(6) 1 calc R U P B 2
C44' C 0.0896(3) 0.1089(9) 0.3645(6) 0.067(2) Uani 0.289(6) 1 d D U P B 2
H44C H 0.081853 0.074981 0.316142 0.081 Uiso 0.289(6) 1 calc R U P B 2
H44D H 0.074468 0.191186 0.363004 0.081 Uiso 0.289(6) 1 calc R U P B 2
O5 O 0.31726(6) 0.19181(12) 0.46564(6) 0.0421(3) Uani 1 1 d D U . . .
C51 C 0.29710(10) 0.1820(2) 0.53577(9) 0.0534(5) Uani 1 1 d D U . . .
H51A H 0.330759 0.219049 0.570223 0.064 Uiso 1 1 calc R U . . .
H51B H 0.293756 0.098494 0.548615 0.064 Uiso 1 1 calc R U . . .
C52 C 0.23291(11) 0.2389(3) 0.53967(12) 0.0770(8) Uani 1 1 d D U . . .
H52A H 0.200124 0.204621 0.504017 0.115 Uiso 1 1 calc R U . . .
H52B H 0.237113 0.322746 0.530334 0.115 Uiso 1 1 calc R U . . .
H52C H 0.218436 0.227574 0.587271 0.115 Uiso 1 1 calc R U . . .
C53 C 0.37854(12) 0.1354(3) 0.45999(16) 0.0499(7) Uani 0.808(5) 1 d D U P C 1
H53A H 0.384185 0.123566 0.408951 0.060 Uiso 0.808(5) 1 calc R U P C 1
H53B H 0.377339 0.057386 0.482479 0.060 Uiso 0.808(5) 1 calc R U P C 1
C54 C 0.43695(13) 0.2006(3) 0.49356(15) 0.0613(8) Uani 0.808(5) 1 d D U P C 1
H54A H 0.438343 0.278493 0.472095 0.092 Uiso 0.808(5) 1 calc R U P C 1
H54B H 0.477659 0.158004 0.485943 0.092 Uiso 0.808(5) 1 calc R U P C 1
H54C H 0.433354 0.208354 0.544769 0.092 Uiso 0.808(5) 1 calc R U P C 1
C53' C 0.3870(4) 0.1884(10) 0.4628(8) 0.067(4) Uani 0.192(5) 1 d D U P C 2
H53C H 0.407666 0.239801 0.500942 0.080 Uiso 0.192(5) 1 calc R U P C 2
H53D H 0.396869 0.222595 0.416799 0.080 Uiso 0.192(5) 1 calc R U P C 2
C54' C 0.4196(7) 0.0743(12) 0.4701(8) 0.089(4) Uani 0.192(5) 1 d D U P C 2
H54D H 0.427659 0.053960 0.520613 0.133 Uiso 0.192(5) 1 calc R U P C 2
H54E H 0.462024 0.077517 0.449065 0.133 Uiso 0.192(5) 1 calc R U P C 2
H54F H 0.391064 0.014946 0.445342 0.133 Uiso 0.192(5) 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'
Na Na 0.0362 0.0249 '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'
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
O5 Na1 N2 138.35(5) . . ?
O5 Na1 O3 102.58(4) . . ?
N2 Na1 O3 115.44(4) . . ?
O5 Na1 O4 94.19(5) . . ?
N2 Na1 O4 100.95(4) . . ?
O3 Na1 O4 91.43(5) . . ?
O5 Na1 N1 98.65(4) . . ?
N2 Na1 N1 72.09(3) . . ?
O3 Na1 N1 81.57(4) . . ?
O4 Na1 N1 166.44(5) . . ?
C11 N1 C101 117.71(9) . . ?
C11 N1 Na1 123.14(7) . . ?
C101 N1 Na1 103.60(7) . . ?
C11 N1 H1 110.3(10) . . ?
C101 N1 H1 110.1(11) . . ?
Na1 N1 H1 87.8(11) . . ?
C102 N2 C21 121.27(10) . . ?
C102 N2 Na1 113.85(7) . . ?
C21 N2 Na1 121.93(7) . . ?
C12 C11 C16 120.21(10) . . ?
C12 C11 N1 119.82(10) . . ?
C16 C11 N1 119.94(10) . . ?
C13 C12 C11 118.75(11) . . ?
C13 C12 C121 118.80(11) . . ?
C11 C12 C121 122.45(10) . . ?
C14 C13 C12 121.48(12) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 119.39(11) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.45(11) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 118.63(11) . . ?
C15 C16 C161 119.42(11) . . ?
C11 C16 C161 121.95(11) . . ?
C26 C21 N2 121.52(11) . . ?
C26 C21 C22 119.15(11) . . ?
N2 C21 C22 118.93(11) . . ?
C23 C22 C21 119.51(13) . . ?
C23 C22 C221 120.72(12) . . ?
C21 C22 C221 119.71(11) . . ?
C24 C23 C22 121.27(13) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 119.53(13) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 121.46(14) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 119.06(13) . . ?
C25 C26 C261 119.43(12) . . ?
C21 C26 C261 121.35(11) . . ?
C102 C101 C105 110.36(10) . . ?
C102 C101 N1 123.44(10) . . ?
C105 C101 N1 126.21(10) . . ?
N2 C102 C101 125.18(10) . . ?
N2 C102 C103 128.63(10) . . ?
C101 C102 C103 106.14(9) . . ?
C112 C103 C104 117.93(11) . . ?
C112 C103 C102 135.66(11) . . ?
C104 C103 C102 106.39(10) . . ?
C109 C104 C103 124.84(11) . . ?
C109 C104 C105 124.63(11) . . ?
C103 C104 C105 110.53(10) . . ?
C106 C105 C104 117.05(11) . . ?
C106 C105 C101 136.39(11) . . ?
C104 C105 C101 106.57(10) . . ?
C105 C106 C107 118.76(12) . . ?
C105 C106 H106 120.6 . . ?
C107 C106 H106 120.6 . . ?
C108 C107 C106 123.69(13) . . ?
C108 C107 H107 118.2 . . ?
C106 C107 H107 118.2 . . ?
C107 C108 C109 119.05(12) . . ?
C107 C108 H108 120.5 . . ?
C109 C108 H108 120.5 . . ?
C104 C109 C110 115.90(12) . . ?
C104 C109 C108 116.81(12) . . ?
C110 C109 C108 127.29(12) . . ?
C111 C110 C109 120.26(12) . . ?
C111 C110 H110 119.9 . . ?
C109 C110 H110 119.9 . . ?
C110 C111 C112 122.59(12) . . ?
C110 C111 H111 118.7 . . ?
C112 C111 H111 118.7 . . ?
C103 C112 C111 118.45(12) . . ?
C103 C112 H112 120.8 . . ?
C111 C112 H112 120.8 . . ?
C12 C121 C122 109.88(10) . . ?
C12 C121 C123 111.79(10) . . ?
C122 C121 C123 110.94(11) . . ?
C12 C121 H121 108.0 . . ?
C122 C121 H121 108.0 . . ?
C123 C121 H121 108.0 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C16 C161 C162 110.95(11) . . ?
C16 C161 C163 113.26(11) . . ?
C162 C161 C163 110.03(11) . . ?
C16 C161 H161 107.4 . . ?
C162 C161 H161 107.4 . . ?
C163 C161 H161 107.4 . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C22 C221 C223 109.75(11) . . ?
C22 C221 C222 114.12(12) . . ?
C223 C221 C222 109.80(13) . . ?
C22 C221 H221 107.6 . . ?
C223 C221 H221 107.6 . . ?
C222 C221 H221 107.6 . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C26 C261 C263 109.69(14) . . ?
C26 C261 C262 112.77(12) . . ?
C263 C261 C262 110.31(14) . . ?
C26 C261 H261 108.0 . . ?
C263 C261 H261 108.0 . . ?
C262 C261 H261 108.0 . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
H26A C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C263 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
H26D C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C34' O3 C31 109.6(4) . . ?
C34 O3 C31 106.66(14) . . ?
C34' O3 Na1 118.0(4) . . ?
C34 O3 Na1 127.67(14) . . ?
C31 O3 Na1 123.87(8) . . ?
O3 C31 C32 106.68(12) . . ?
O3 C31 H31A 110.4 . . ?
C32 C31 H31A 110.4 . . ?
O3 C31 H31B 110.4 . . ?
C32 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C33' C32 C31 103.3(3) . . ?
C33 C32 C31 103.81(14) . . ?
C33 C32 H32A 111.0 . . ?
C31 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
C31 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
C33' C32 H32C 111.1 . . ?
C31 C32 H32C 111.1 . . ?
C33' C32 H32D 111.1 . . ?
C31 C32 H32D 111.1 . . ?
H32C C32 H32D 109.1 . . ?
C32 C33 C34 101.6(2) . . ?
C32 C33 H33A 111.4 . . ?
C34 C33 H33A 111.4 . . ?
C32 C33 H33B 111.4 . . ?
C34 C33 H33B 111.4 . . ?
H33A C33 H33B 109.3 . . ?
O3 C34 C33 102.60(19) . . ?
O3 C34 H34A 111.2 . . ?
C33 C34 H34A 111.2 . . ?
O3 C34 H34B 111.2 . . ?
C33 C34 H34B 111.2 . . ?
H34A C34 H34B 109.2 . . ?
C32 C33' C34' 102.4(5) . . ?
C32 C33' H33C 111.3 . . ?
C34' C33' H33C 111.3 . . ?
C32 C33' H33D 111.3 . . ?
C34' C33' H33D 111.3 . . ?
H33C C33' H33D 109.2 . . ?
O3 C34' C33' 106.4(5) . . ?
O3 C34' H34C 110.4 . . ?
C33' C34' H34C 110.4 . . ?
O3 C34' H34D 110.4 . . ?
C33' C34' H34D 110.4 . . ?
H34C C34' H34D 108.6 . . ?
C41 O4 C44 108.82(15) . . ?
C41' O4 C44' 108.3(3) . . ?
C41 O4 Na1 128.98(13) . . ?
C41' O4 Na1 124.9(2) . . ?
C44 O4 Na1 121.93(11) . . ?
C44' O4 Na1 126.7(3) . . ?
O4 C41 C42 104.7(2) . . ?
O4 C41 H41A 110.8 . . ?
C42 C41 H41A 110.8 . . ?
O4 C41 H41B 110.8 . . ?
C42 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C41 C42 C43 100.4(3) . . ?
C41 C42 H42A 111.7 . . ?
C43 C42 H42A 111.7 . . ?
C41 C42 H42B 111.7 . . ?
C43 C42 H42B 111.7 . . ?
H42A C42 H42B 109.5 . . ?
C44 C43 C42 100.7(3) . . ?
C44 C43 H43A 111.6 . . ?
C42 C43 H43A 111.6 . . ?
C44 C43 H43B 111.6 . . ?
C42 C43 H43B 111.6 . . ?
H43A C43 H43B 109.4 . . ?
O4 C44 C43 105.8(2) . . ?
O4 C44 H44A 110.6 . . ?
C43 C44 H44A 110.6 . . ?
O4 C44 H44B 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
O4 C41' C42' 97.9(4) . . ?
O4 C41' H41C 112.2 . . ?
C42' C41' H41C 112.2 . . ?
O4 C41' H41D 112.2 . . ?
C42' C41' H41D 112.2 . . ?
H41C C41' H41D 109.8 . . ?
C41' C42' C43' 97.1(6) . . ?
C41' C42' H42C 112.3 . . ?
C43' C42' H42C 112.3 . . ?
C41' C42' H42D 112.3 . . ?
C43' C42' H42D 112.3 . . ?
H42C C42' H42D 109.9 . . ?
C44' C43' C42' 93.7(6) . . ?
C44' C43' H43C 113.0 . . ?
C42' C43' H43C 113.0 . . ?
C44' C43' H43D 113.0 . . ?
C42' C43' H43D 113.0 . . ?
H43C C43' H43D 110.4 . . ?
O4 C44' C43' 104.1(6) . . ?
O4 C44' H44C 110.9 . . ?
C43' C44' H44C 110.9 . . ?
O4 C44' H44D 110.9 . . ?
C43' C44' H44D 110.9 . . ?
H44C C44' H44D 109.0 . . ?
C53 O5 C51 111.52(17) . . ?
C53' O5 C51 114.1(6) . . ?
C53 O5 Na1 116.57(14) . . ?
C53' O5 Na1 117.9(6) . . ?
C51 O5 Na1 127.86(11) . . ?
O5 C51 C52 110.34(16) . . ?
O5 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
O5 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O5 C53 C54 114.0(2) . . ?
O5 C53 H53A 108.7 . . ?
C54 C53 H53A 108.7 . . ?
O5 C53 H53B 108.7 . . ?
C54 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O5 C53' C54' 117.6(9) . . ?
O5 C53' H53C 107.9 . . ?
C54' C53' H53C 107.9 . . ?
O5 C53' H53D 107.9 . . ?
C54' C53' H53D 107.9 . . ?
H53C C53' H53D 107.2 . . ?
C53' C54' H54D 109.5 . . ?
C53' C54' H54E 109.5 . . ?
H54D C54' H54E 109.5 . . ?
C53' C54' H54F 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 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 O5 2.3633(12) . ?
Na1 N2 2.3944(11) . ?
Na1 O3 2.4069(11) . ?
Na1 O4 2.4293(13) . ?
Na1 N1 2.6464(11) . ?
N1 C11 1.4305(14) . ?
N1 C101 1.4394(14) . ?
N1 H1 0.887(17) . ?
N2 C102 1.3295(14) . ?
N2 C21 1.4106(14) . ?
C11 C12 1.4066(16) . ?
C11 C16 1.4172(16) . ?
C12 C13 1.3970(16) . ?
C12 C121 1.5185(16) . ?
C13 C14 1.3867(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3967(17) . ?
C15 H15 0.9500 . ?
C16 C161 1.5198(18) . ?
C21 C26 1.4104(18) . ?
C21 C22 1.4205(17) . ?
C22 C23 1.3933(18) . ?
C22 C221 1.5135(19) . ?
C23 C24 1.380(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.4034(18) . ?
C25 H25 0.9500 . ?
C26 C261 1.512(2) . ?
C101 C102 1.4116(15) . ?
C101 C105 1.4342(15) . ?
C102 C103 1.5053(15) . ?
C103 C112 1.3814(16) . ?
C103 C104 1.4079(17) . ?
C104 C109 1.3945(16) . ?
C104 C105 1.4291(16) . ?
C105 C106 1.3895(16) . ?
C106 C107 1.4241(18) . ?
C106 H106 0.9500 . ?
C107 C108 1.370(2) . ?
C107 H107 0.9500 . ?
C108 C109 1.430(2) . ?
C108 H108 0.9500 . ?
C109 C110 1.4167(19) . ?
C110 C111 1.373(2) . ?
C110 H110 0.9500 . ?
C111 C112 1.4221(18) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C121 C122 1.5286(18) . ?
C121 C123 1.5305(17) . ?
C121 H121 1.0000 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C161 C162 1.532(2) . ?
C161 C163 1.5360(19) . ?
C161 H161 1.0000 . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C221 C223 1.520(2) . ?
C221 C222 1.5298(19) . ?
C221 H221 1.0000 . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C261 C263 1.529(2) . ?
C261 C262 1.531(2) . ?
C261 H261 1.0000 . ?
C262 H26A 0.9800 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C263 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
O3 C34' 1.436(6) . ?
O3 C34 1.440(2) . ?
O3 C31 1.4400(17) . ?
C31 C32 1.533(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33' 1.514(5) . ?
C32 C33 1.522(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C33 C34 1.525(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C33' C34' 1.523(6) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
O4 C41 1.441(3) . ?
O4 C41' 1.458(5) . ?
O4 C44 1.460(2) . ?
O4 C44' 1.467(5) . ?
C41 C42 1.516(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.546(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.476(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C41' C42' 1.527(6) . ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?
C42' C43' 1.556(7) . ?
C42' H42C 0.9900 . ?
C42' H42D 0.9900 . ?
C43' C44' 1.499(7) . ?
C43' H43C 0.9900 . ?
C43' H43D 0.9900 . ?
C44' H44C 0.9900 . ?
C44' H44D 0.9900 . ?
O5 C53 1.411(3) . ?
O5 C53' 1.419(6) . ?
O5 C51 1.4264(19) . ?
C51 C52 1.462(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.487(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53' C54' 1.463(7) . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 0.9800 . ?
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
C101 N1 C11 C12 64.20(14) . . . . ?
Na1 N1 C11 C12 -67.12(12) . . . . ?
C101 N1 C11 C16 -117.80(12) . . . . ?
Na1 N1 C11 C16 110.89(10) . . . . ?
C16 C11 C12 C13 -0.85(17) . . . . ?
N1 C11 C12 C13 177.15(10) . . . . ?
C16 C11 C12 C121 179.27(11) . . . . ?
N1 C11 C12 C121 -2.72(17) . . . . ?
C11 C12 C13 C14 -1.30(18) . . . . ?
C121 C12 C13 C14 178.58(11) . . . . ?
C12 C13 C14 C15 1.2(2) . . . . ?
C13 C14 C15 C16 1.1(2) . . . . ?
C14 C15 C16 C11 -3.22(19) . . . . ?
C14 C15 C16 C161 177.00(12) . . . . ?
C12 C11 C16 C15 3.05(17) . . . . ?
N1 C11 C16 C15 -174.95(11) . . . . ?
C12 C11 C16 C161 -177.17(11) . . . . ?
N1 C11 C16 C161 4.83(17) . . . . ?
C102 N2 C21 C26 71.88(16) . . . . ?
Na1 N2 C21 C26 -87.51(13) . . . . ?
C102 N2 C21 C22 -115.39(13) . . . . ?
Na1 N2 C21 C22 85.22(13) . . . . ?
C26 C21 C22 C23 1.03(19) . . . . ?
N2 C21 C22 C23 -171.88(12) . . . . ?
C26 C21 C22 C221 -176.29(12) . . . . ?
N2 C21 C22 C221 10.81(17) . . . . ?
C21 C22 C23 C24 -0.2(2) . . . . ?
C221 C22 C23 C24 177.06(13) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C24 C25 C26 C21 0.8(2) . . . . ?
C24 C25 C26 C261 176.22(14) . . . . ?
N2 C21 C26 C25 171.41(12) . . . . ?
C22 C21 C26 C25 -1.30(19) . . . . ?
N2 C21 C26 C261 -3.92(19) . . . . ?
C22 C21 C26 C261 -176.63(12) . . . . ?
C11 N1 C101 C102 -131.10(11) . . . . ?
Na1 N1 C101 C102 8.58(12) . . . . ?
C11 N1 C101 C105 49.30(15) . . . . ?
Na1 N1 C101 C105 -171.02(9) . . . . ?
C21 N2 C102 C101 -173.20(11) . . . . ?
Na1 N2 C102 C101 -12.26(14) . . . . ?
C21 N2 C102 C103 9.49(18) . . . . ?
Na1 N2 C102 C103 170.42(9) . . . . ?
C105 C101 C102 N2 -178.85(11) . . . . ?
N1 C101 C102 N2 1.50(18) . . . . ?
C105 C101 C102 C103 -1.03(12) . . . . ?
N1 C101 C102 C103 179.31(10) . . . . ?
N2 C102 C103 C112 0.9(2) . . . . ?
C101 C102 C103 C112 -176.86(13) . . . . ?
N2 C102 C103 C104 179.08(11) . . . . ?
C101 C102 C103 C104 1.37(12) . . . . ?
C112 C103 C104 C109 -2.10(18) . . . . ?
C102 C103 C104 C109 179.30(11) . . . . ?
C112 C103 C104 C105 177.38(11) . . . . ?
C102 C103 C104 C105 -1.22(13) . . . . ?
C109 C104 C105 C106 0.47(18) . . . . ?
C103 C104 C105 C106 -179.01(11) . . . . ?
C109 C104 C105 C101 -179.91(11) . . . . ?
C103 C104 C105 C101 0.61(13) . . . . ?
C102 C101 C105 C106 179.81(13) . . . . ?
N1 C101 C105 C106 -0.5(2) . . . . ?
C102 C101 C105 C104 0.31(13) . . . . ?
N1 C101 C105 C104 179.95(10) . . . . ?
C104 C105 C106 C107 -0.91(18) . . . . ?
C101 C105 C106 C107 179.63(13) . . . . ?
C105 C106 C107 C108 0.4(2) . . . . ?
C106 C107 C108 C109 0.7(2) . . . . ?
C103 C104 C109 C110 1.04(18) . . . . ?
C105 C104 C109 C110 -178.37(11) . . . . ?
C103 C104 C109 C108 179.93(12) . . . . ?
C105 C104 C109 C108 0.52(18) . . . . ?
C107 C108 C109 C104 -1.07(19) . . . . ?
C107 C108 C109 C110 177.68(14) . . . . ?
C104 C109 C110 C111 0.61(18) . . . . ?
C108 C109 C110 C111 -178.15(13) . . . . ?
C109 C110 C111 C112 -1.2(2) . . . . ?
C104 C103 C112 C111 1.47(17) . . . . ?
C102 C103 C112 C111 179.54(12) . . . . ?
C110 C111 C112 C103 0.1(2) . . . . ?
C13 C12 C121 C122 70.51(14) . . . . ?
C11 C12 C121 C122 -109.61(13) . . . . ?
C13 C12 C121 C123 -53.12(15) . . . . ?
C11 C12 C121 C123 126.76(12) . . . . ?
C15 C16 C161 C162 91.54(14) . . . . ?
C11 C16 C161 C162 -88.24(14) . . . . ?
C15 C16 C161 C163 -32.78(17) . . . . ?
C11 C16 C161 C163 147.44(13) . . . . ?
C23 C22 C221 C223 -91.17(15) . . . . ?
C21 C22 C221 C223 86.11(15) . . . . ?
C23 C22 C221 C222 32.54(19) . . . . ?
C21 C22 C221 C222 -150.18(13) . . . . ?
C25 C26 C261 C263 -76.69(17) . . . . ?
C21 C26 C261 C263 98.62(15) . . . . ?
C25 C26 C261 C262 46.68(19) . . . . ?
C21 C26 C261 C262 -138.01(14) . . . . ?
C34' O3 C31 C32 3.9(8) . . . . ?
C34 O3 C31 C32 22.7(2) . . . . ?
Na1 O3 C31 C32 -143.00(11) . . . . ?
O3 C31 C32 C33' -23.6(6) . . . . ?
O3 C31 C32 C33 4.4(2) . . . . ?
C31 C32 C33 C34 -27.8(3) . . . . ?
C31 O3 C34 C33 -40.7(3) . . . . ?
Na1 O3 C34 C33 124.3(2) . . . . ?
C32 C33 C34 O3 42.0(4) . . . . ?
C31 C32 C33' C34' 32.9(12) . . . . ?
C31 O3 C34' C33' 17.5(14) . . . . ?
Na1 O3 C34' C33' 166.6(9) . . . . ?
C32 C33' C34' O3 -31.7(16) . . . . ?
C44 O4 C41 C42 -14.6(4) . . . . ?
Na1 O4 C41 C42 159.4(2) . . . . ?
O4 C41 C42 C43 35.8(6) . . . . ?
C41 C42 C43 C44 -43.5(6) . . . . ?
C41 O4 C44 C43 -14.0(4) . . . . ?
Na1 O4 C44 C43 171.5(3) . . . . ?
C42 C43 C44 O4 35.8(5) . . . . ?
C44' O4 C41' C42' 25.7(7) . . . . ?
Na1 O4 C41' C42' -158.0(4) . . . . ?
O4 C41' C42' C43' -52.9(8) . . . . ?
C41' C42' C43' C44' 59.5(10) . . . . ?
C41' O4 C44' C43' 12.5(11) . . . . ?
Na1 O4 C44' C43' -163.7(8) . . . . ?
C42' C43' C44' O4 -43.9(11) . . . . ?
C53 O5 C51 C52 -178.8(2) . . . . ?
C53' O5 C51 C52 153.4(6) . . . . ?
Na1 O5 C51 C52 -22.5(3) . . . . ?
C51 O5 C53 C54 -75.1(3) . . . . ?
Na1 O5 C53 C54 125.7(2) . . . . ?
C51 O5 C53' C54' 77.3(14) . . . . ?
Na1 O5 C53' C54' -106.4(12) . . . . ?
