#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:58:57 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/98/7159894.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_7159894
loop_
_publ_author_name
'Gerasimova, Tatiana P.'
'Zagidullin, Almaz A.'
'Nikolaeva, Anastasiia N.'
'Fayzullin, Robert R.'
'Saitova, Aliya M.'
'Miluykov, Vasili A.'
'Grimme, Stefan'
'Katsyuba, Sergey A.'
_publ_section_title
;
 Structural flexibility of favipiravir and its structural analogues in
 solutions: experimental and computational insight.
;
_journal_issue                   18
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3668
_journal_page_last               3683
_journal_paper_doi               10.1039/d4ob00404c
_journal_volume                  22
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C7 H8 N4 O4'
_chemical_formula_sum            'C7 H8 N4 O4'
_chemical_formula_weight         212.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-18 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.0641(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   11.6092(5)
_cell_length_b                   15.2706(7)
_cell_length_c                   15.2983(7)
_cell_measurement_reflns_used    52924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.95
_cell_measurement_theta_min      2.41
_cell_volume                     2652.2(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23264
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.022
_diffrn_reflns_theta_min         1.361
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.841176
_exptl_absorpt_correction_T_min  0.504965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Stalke et al., 2015)

 Equivalent reflections defined according to point group 2
 Mean and maximum errors in direction cosine check function =   0.000   0.002
 Restraint esd for equal adjacent scale factors =  0.0090
 Maximum odd and even orders for spherical harmonics =   1   4

 Parameter refinement for twin component  1
 ------------------------------------------
   63575 single and      0 composite reflections used for parameter fitting
 Effective data to parameter ratio =   18.43
 wR2(int) =  0.1535 (selected reflections only, before parameter refinement)
 wR2(int) =  0.0776 (selected reflections only, after parameter refinement)

 Parameter refinement for twin component  2
 ------------------------------------------
   53895 single and      0 composite reflections used for parameter fitting
 Effective data to parameter ratio =   15.45
 wR2(int) =  0.1906 (selected reflections only, before parameter refinement)
 wR2(int) =  0.0842 (selected reflections only, after parameter refinement)

 ------------------------------------------

  219897 total and  39794 unique reflections after rejecting pathological cases

 Reflections rejected for which |I-|/su >   3.00
 Where:  su^2 = sigma(I)^2 + (  0.04000 )^2  (sigma(I) from SAINT)
  216765 total and  39779 unique reflections left after |I-|/su test

 g = 0.0364 gave best error model; g set to 0.0364 for further calculations

 Statistics for singles of twin component  1
 -------------------------------------------
 Scan 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1   33.6  0.1103   0.107 - 0.171   1.139 - 1.237   0.977   13307    9237
    2   33.6  0.1332   0.063 - 0.176   1.139 - 1.229   1.008   13099    8420
    3   33.6  0.0999   0.088 - 0.166   1.139 - 1.233   0.964   13394    9487
    4   33.6  0.1159   0.078 - 0.149   1.139 - 1.239   0.983   13006    8922
    5   33.6  0.1410   0.067 - 0.183   1.139 - 1.235   0.995   12879    8248
    6   33.6  0.1195   0.090 - 0.156   1.139 - 1.229   1.015   13437    8855
    7    0.0  0.2070   0.123 - 0.370   1.139 - 1.239   1.074    9691    5131
   All scans  0.1330   0.063 - 0.370   1.139 - 1.239   1.002   88813   58300

 Statistics for singles of twin component  2
 -------------------------------------------
 Scan 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1   33.6  0.2150   0.017 - 0.070   1.535 - 1.897   0.977   13257    6603
    2   33.6  0.1241   0.008 - 0.023   1.535 - 1.896   1.008   13013    8509
    3   33.6  0.2017   0.017 - 0.063   1.554 - 1.897   0.964   13411    6993
    4   33.6  0.1627   0.011 - 0.033   1.536 - 1.897   0.983   12857    7511
    5   33.6  0.1587   0.009 - 0.031   1.535 - 1.897   0.995   12853    7753
    6   33.6  0.2461   0.013 - 0.063   1.535 - 1.897   1.015   13351    6116
    7    0.0  0.2740   0.028 - 0.069   1.535 - 1.888   1.074    9746    4280
   All scans  0.1973   0.008 - 0.070   1.535 - 1.897   1.002   88488   47765

 Statistics for all composite reflections
 ----------------------------------------
 Scan 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1   33.6  0.0491   0.036 - 0.116   1.286 - 1.616   0.977    5866    5179
    2   33.6  0.0714   0.030 - 0.134   1.304 - 1.618   1.008    5566    4759
    3   33.6  0.0475   0.048 - 0.127   1.334 - 1.605   0.964    5747    5192
    4   33.6  0.0555   0.025 - 0.111   1.286 - 1.699   0.983    6100    5294
    5   33.6  0.0533   0.029 - 0.133   1.308 - 1.628   0.995    6296    5410
    6   33.6  0.0562   0.049 - 0.128   1.298 - 1.645   1.015    5640    4997
    7    0.0  0.0579   0.067 - 0.244   1.337 - 1.574   1.074    4249    3755
   All scans  0.0556   0.025 - 0.244   1.286 - 1.699   1.002   39464   34586

 Statistics for all single and composite reflections
 ---------------------------------------------------
 Scan 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1   33.6  0.0676   0.017 - 0.171   1.139 - 1.897   0.977   32430   21019
    2   33.6  0.0888   0.008 - 0.176   1.139 - 1.896   1.008   31678   21688
    3   33.6  0.0640   0.017 - 0.166   1.139 - 1.897   0.964   32552   21672
    4   33.6  0.0718   0.011 - 0.149   1.139 - 1.897   0.983   31963   21727
    5   33.6  0.0742   0.009 - 0.183   1.139 - 1.897   0.995   32028   21411
    6   33.6  0.0762   0.013 - 0.156   1.139 - 1.897   1.015   32428   19968
    7    0.0  0.0857   0.028 - 0.370   1.139 - 1.888   1.074   23686   13166
   All scans  0.0759   0.008 - 0.370   1.139 - 1.897   1.002  216765  140651

 su = K * Sqrt[ sigma^2(I) + (g)^2 ]  where sigma(I) is estimated by SAINT

 Rint = 0.0749  for all  216672  observations and
 Rint = 0.0594  for all  110123  observations with I > 3sigma(I)

 HKLF 5 dataset constructed from all observations involving domain 1
   31990 Corrected reflections written to file hkl
 Reflections merged according to point-group 2
 Single reflections that also occur in composites omitted
 Racemic twinning not included for all components
 Second component not inverted relative to first
 Minimum and maximum apparent transmission:  0.504965  0.841176
 Additional spherical absorption correction applied with mu*r =  0.0300
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.520
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 8143 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         23264
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0509
_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)+(0.0713P)²+0.7419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1401
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                19754
_reflns_number_total             23264
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00404c2.cif
_cod_data_source_block           zagid016
_cod_depositor_comments
'Adding full bibliography for 7159893--7159895.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7159894
_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   0.932
_shelx_estimated_absorpt_t_max   0.978
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
O1A O 0.55460(18) 0.46819(12) 0.16186(15) 0.0214(4) Uani 1 1 d . . . . .
O3A O 0.41345(16) 0.22821(12) 0.05263(13) 0.0165(3) Uani 1 1 d . . . . .
O51A O 0.90682(19) 0.32178(15) 0.26203(17) 0.0278(4) Uani 1 1 d . . . . .
O52A O 0.92094(17) 0.18125(13) 0.24845(14) 0.0203(4) Uani 1 1 d . . . . .
N1A N 0.40460(19) 0.40591(14) 0.06358(15) 0.0169(4) Uani 1 1 d D . . . .
H1AA H 0.379(3) 0.3596(18) 0.034(2) 0.030(10) Uiso 1 1 d D . . . .
H1AB H 0.356(3) 0.4516(16) 0.059(2) 0.015(8) Uiso 1 1 d D . . . .
N2A N 0.68387(18) 0.32104(13) 0.17316(14) 0.0127(3) Uani 1 1 d . . . . .
N3A N 0.58595(17) 0.16065(13) 0.11569(13) 0.0129(3) Uani 1 1 d . . . . .
N5A N 0.86551(19) 0.25076(15) 0.23599(14) 0.0156(4) Uani 1 1 d . . . . .
C1A C 0.5093(2) 0.40409(15) 0.11916(16) 0.0138(4) Uani 1 1 d . . . . .
C2A C 0.5744(2) 0.31745(14) 0.12975(15) 0.0118(4) Uani 1 1 d . . . . .
C3A C 0.5154(2) 0.23538(15) 0.09614(15) 0.0121(4) Uani 1 1 d . . . . .
C4A C 0.6978(2) 0.16520(15) 0.16195(15) 0.0135(4) Uani 1 1 d . . . . .
H4A H 0.743906 0.113724 0.176076 0.016 Uiso 1 1 calc R U . . .
C5A C 0.7435(2) 0.24574(16) 0.18809(15) 0.0126(4) Uani 1 1 d . . . . .
C31A C 0.5362(2) 0.07324(14) 0.08715(16) 0.0159(4) Uani 1 1 d . . . . .
H31A H 0.598628 0.035566 0.071932 0.019 Uiso 1 1 calc R U . . .
H31B H 0.473069 0.079548 0.032970 0.019 Uiso 1 1 calc R U . . .
C32A C 0.4868(3) 0.03049(17) 0.1605(2) 0.0282(6) Uani 1 1 d . . . . .
H32A H 0.468122 -0.030903 0.144989 0.042 Uiso 1 1 calc R U . . .
H32B H 0.415025 0.061227 0.167113 0.042 Uiso 1 1 calc R U . . .
H32C H 0.545164 0.033406 0.216821 0.042 Uiso 1 1 calc R U . . .
O1B O 0.87518(17) 0.46071(11) 0.51735(13) 0.0170(3) Uani 1 1 d . . . . .
O3B O 0.73864(17) 0.22455(12) 0.39167(14) 0.0180(3) Uani 1 1 d . . . . .
O51B O 1.23279(17) 0.31911(14) 0.59767(14) 0.0203(4) Uani 1 1 d . . . . .
O52B O 1.25542(17) 0.18290(13) 0.56420(14) 0.0207(4) Uani 1 1 d . . . . .
N1B N 0.71766(18) 0.39623(13) 0.42780(15) 0.0165(4) Uani 1 1 d D . . . .
H1BA H 0.693(3) 0.3488(17) 0.399(2) 0.026(9) Uiso 1 1 d D . . . .
H1BB H 0.672(3) 0.4434(15) 0.422(2) 0.017(8) Uiso 1 1 d D . . . .
N2B N 1.00775(18) 0.31677(13) 0.51455(13) 0.0124(3) Uani 1 1 d . . . . .
N3B N 0.91293(17) 0.15742(13) 0.45030(13) 0.0124(3) Uani 1 1 d . . . . .
N5B N 1.19486(19) 0.24941(15) 0.56408(14) 0.0146(3) Uani 1 1 d . . . . .
C1B C 0.8281(2) 0.39695(14) 0.47430(15) 0.0123(4) Uani 1 1 d . . . . .
C2B C 0.8968(2) 0.31281(14) 0.47481(15) 0.0113(3) Uani 1 1 d . . . . .
C3B C 0.8406(2) 0.23165(15) 0.43552(15) 0.0125(4) Uani 1 1 d . . . . .
C4B C 1.02643(19) 0.16263(16) 0.49253(15) 0.0126(4) Uani 1 1 d . . . . .
H4B H 1.074571 0.111788 0.502263 0.015 Uiso 1 1 calc R U . . .
C5B C 1.0710(2) 0.24307(16) 0.52117(15) 0.0123(4) Uani 1 1 d . . . . .
C31B C 0.8622(2) 0.07098(14) 0.41862(16) 0.0158(4) Uani 1 1 d . . . . .
H31C H 0.926656 0.030545 0.412324 0.019 Uiso 1 1 calc R U . . .
H31D H 0.809887 0.077943 0.359028 0.019 Uiso 1 1 calc R U . . .
C32B C 0.7932(4) 0.0319(2) 0.4822(3) 0.0412(9) Uani 1 1 d . . . . .
H32D H 0.764252 -0.026151 0.460780 0.062 Uiso 1 1 calc R U . . .
H32E H 0.726266 0.069933 0.485572 0.062 Uiso 1 1 calc R U . . .
H32F H 0.844213 0.026500 0.541725 0.062 Uiso 1 1 calc R U . . .
O1C O 0.21839(18) 0.52722(12) 0.08042(13) 0.0188(3) Uani 1 1 d . . . . .
O3C O 0.09462(17) 0.76363(11) -0.04714(12) 0.0151(3) Uani 1 1 d . . . . .
O51C O 0.22017(19) 0.66899(14) 0.34967(13) 0.0219(4) Uani 1 1 d . . . . .
O52C O 0.1839(2) 0.80821(14) 0.35522(13) 0.0216(4) Uani 1 1 d . . . . .
N1C N 0.1198(2) 0.58620(14) -0.04945(14) 0.0172(4) Uani 1 1 d D . . . .
H1CA H 0.075(3) 0.630(2) -0.072(3) 0.034(11) Uiso 1 1 d D . . . .
H1CB H 0.129(4) 0.5361(17) -0.077(3) 0.032(11) Uiso 1 1 d D . . . .
N2C N 0.17637(17) 0.67136(13) 0.17232(13) 0.0118(3) Uani 1 1 d . . . . .
N3C N 0.12359(17) 0.83101(12) 0.08832(12) 0.0113(3) Uani 1 1 d . . . . .
N5C N 0.19285(19) 0.74000(15) 0.31401(14) 0.0149(3) Uani 1 1 d . . . . .
C1C C 0.1667(2) 0.58945(14) 0.03780(16) 0.0131(4) Uani 1 1 d . . . . .
C2C C 0.15382(19) 0.67507(13) 0.08473(15) 0.0103(3) Uani 1 1 d . . . . .
C3C C 0.1223(2) 0.75683(14) 0.03487(15) 0.0108(3) Uani 1 1 d . . . . .
C4C C 0.14747(19) 0.82647(15) 0.17816(15) 0.0120(4) Uani 1 1 d . . . . .
H4C H 0.147715 0.877644 0.213517 0.014 Uiso 1 1 calc R U . . .
C5C C 0.1713(2) 0.74622(15) 0.21701(15) 0.0120(4) Uani 1 1 d . . . . .
C31C C 0.0957(2) 0.91723(14) 0.04411(15) 0.0160(4) Uani 1 1 d . . . . .
H31E H 0.074412 0.959193 0.087481 0.019 Uiso 1 1 calc R U . . .
H31F H 0.026745 0.910878 -0.005972 0.019 Uiso 1 1 calc R U . . .
C32C C 0.1986(3) 0.95324(19) 0.0088(3) 0.0352(7) Uani 1 1 d . . . . .
H32G H 0.218458 0.912629 -0.035442 0.053 Uiso 1 1 calc R U . . .
H32H H 0.266801 0.960130 0.058294 0.053 Uiso 1 1 calc R U . . .
H32I H 0.177290 1.010264 -0.019356 0.053 Uiso 1 1 calc R U . . .
O1D O 0.52043(19) 0.51311(12) 0.42454(13) 0.0209(4) Uani 1 1 d . . . . .
O3D O 0.45575(18) 0.75631(12) 0.29167(12) 0.0165(3) Uani 1 1 d . . . . .
O51D O 0.5345(2) 0.66601(15) 0.68890(15) 0.0279(5) Uani 1 1 d . . . . .
O52D O 0.51877(19) 0.80758(14) 0.69110(13) 0.0210(4) Uani 1 1 d . . . . .
N1D N 0.4679(2) 0.57920(14) 0.28991(15) 0.0194(4) Uani 1 1 d D . . . .
H1DA H 0.436(4) 0.6268(19) 0.266(3) 0.036(12) Uiso 1 1 d D . . . .
H1DB H 0.485(4) 0.5300(17) 0.264(3) 0.032(11) Uiso 1 1 d D . . . .
N2D N 0.49940(18) 0.66395(13) 0.51118(14) 0.0122(3) Uani 1 1 d . . . . .
N3D N 0.50032(17) 0.82407(12) 0.42715(12) 0.0120(3) Uani 1 1 d . . . . .
N5D N 0.52029(19) 0.73701(15) 0.65147(14) 0.0161(4) Uani 1 1 d . . . . .
C1D C 0.4919(2) 0.57917(14) 0.37856(16) 0.0138(4) Uani 1 1 d . . . . .
C2D C 0.48679(19) 0.66695(14) 0.42415(15) 0.0114(4) Uani 1 1 d . . . . .
C3D C 0.4784(2) 0.74932(14) 0.37365(15) 0.0121(4) Uani 1 1 d . . . . .
C4D C 0.51240(19) 0.82059(15) 0.51612(15) 0.0125(3) Uani 1 1 d . . . . .
H4D H 0.523792 0.872432 0.551196 0.015 Uiso 1 1 calc R U . . .
C5D C 0.5079(2) 0.74051(15) 0.55502(15) 0.0128(4) Uani 1 1 d . . . . .
C31D C 0.5079(2) 0.90945(14) 0.38282(15) 0.0156(4) Uani 1 1 d . . . . .
H31G H 0.551215 0.901750 0.334077 0.019 Uiso 1 1 calc R U . . .
H31H H 0.552865 0.951065 0.426658 0.019 Uiso 1 1 calc R U . . .
C32D C 0.3882(2) 0.94734(17) 0.3449(2) 0.0264(5) Uani 1 1 d . . . . .
H32J H 0.349765 0.912799 0.292932 0.040 Uiso 1 1 calc R U . . .
H32K H 0.396841 1.008060 0.326487 0.040 Uiso 1 1 calc R U . . .
H32L H 0.340165 0.945851 0.390423 0.040 Uiso 1 1 calc R U . . .
O1E O 0.88740(17) 0.53071(11) 0.76181(13) 0.0169(3) Uani 1 1 d . . . . .
O3E O 0.77572(17) 0.77017(11) 0.63280(12) 0.0159(3) Uani 1 1 d . . . . .
O51E O 0.87664(19) 0.66988(14) 1.02861(13) 0.0205(4) Uani 1 1 d . . . . .
O52E O 0.84463(19) 0.80967(13) 1.03502(13) 0.0205(4) Uani 1 1 d . . . . .
N1E N 0.8091(2) 0.59471(14) 0.62926(14) 0.0159(4) Uani 1 1 d D . . . .
H1EA H 0.769(3) 0.6394(19) 0.606(3) 0.031(11) Uiso 1 1 d D . . . .
H1EB H 0.820(4) 0.5441(17) 0.603(3) 0.036(11) Uiso 1 1 d D . . . .
N2E N 0.84102(18) 0.67425(12) 0.85156(13) 0.0119(3) Uani 1 1 d . . . . .
N3E N 0.79224(17) 0.83507(12) 0.76889(13) 0.0121(3) Uani 1 1 d . . . . .
N5E N 0.85130(18) 0.74138(15) 0.99306(14) 0.0143(3) Uani 1 1 d . . . . .
C1E C 0.8433(2) 0.59465(14) 0.71756(15) 0.0119(4) Uani 1 1 d . . . . .
C2E C 0.8250(2) 0.67947(13) 0.76423(15) 0.0107(3) Uani 1 1 d . . . . .
C3E C 0.7962(2) 0.76198(14) 0.71451(15) 0.0116(4) Uani 1 1 d . . . . .
C4E C 0.81088(19) 0.82893(14) 0.85826(15) 0.0115(3) Uani 1 1 d . . . . .
H4E H 0.809401 0.879577 0.894078 0.014 Uiso 1 1 calc R U . . .
C5E C 0.8320(2) 0.74825(15) 0.89641(14) 0.0120(4) Uani 1 1 d . . . . .
C31E C 0.7722(2) 0.92317(14) 0.72775(16) 0.0157(4) Uani 1 1 d . . . . .
H31I H 0.727737 0.959709 0.762728 0.019 Uiso 1 1 calc R U . . .
H31J H 0.724726 0.917785 0.666211 0.019 Uiso 1 1 calc R U . . .
C32E C 0.8882(3) 0.96660(17) 0.7252(2) 0.0278(6) Uani 1 1 d . . . . .
H32M H 0.926826 0.935120 0.683476 0.042 Uiso 1 1 calc R U . . .
H32N H 0.938896 0.965458 0.785118 0.042 Uiso 1 1 calc R U . . .
H32O H 0.874194 1.027451 0.705514 0.042 Uiso 1 1 calc R U . . .
O1F O 0.78435(18) 0.96760(12) 0.16593(14) 0.0196(4) Uani 1 1 d . . . . .
O3F O 0.92801(16) 0.72806(12) 0.27007(13) 0.0176(3) Uani 1 1 d . . . . .
O51F O 0.42407(18) 0.82128(14) 0.08321(15) 0.0230(4) Uani 1 1 d . . . . .
O52F O 0.41508(17) 0.67980(13) 0.09170(14) 0.0200(4) Uani 1 1 d . . . . .
N1F N 0.93314(19) 0.90722(13) 0.26689(15) 0.0158(4) Uani 1 1 d D . . . .
H1FA H 0.959(4) 0.861(2) 0.298(3) 0.040(12) Uiso 1 1 d D . . . .
H1FB H 0.980(3) 0.9537(16) 0.271(2) 0.016(8) Uiso 1 1 d D . . . .
N2F N 0.65141(17) 0.82181(13) 0.16398(13) 0.0118(3) Uani 1 1 d . . . . .
N3F N 0.75990(17) 0.66087(13) 0.19765(13) 0.0123(3) Uani 1 1 d . . . . .
N5F N 0.46882(19) 0.75009(15) 0.10471(14) 0.0143(3) Uani 1 1 d . . . . .
C1F C 0.8283(2) 0.90450(14) 0.21116(16) 0.0126(4) Uani 1 1 d . . . . .
C2F C 0.76327(19) 0.81832(14) 0.20197(15) 0.0111(3) Uani 1 1 d . . . . .
C3F C 0.8259(2) 0.73567(15) 0.22774(15) 0.0119(4) Uani 1 1 d . . . . .
C4F C 0.6448(2) 0.66493(15) 0.15991(16) 0.0136(4) Uani 1 1 d . . . . .
H4F H 0.600275 0.613230 0.142751 0.016 Uiso 1 1 calc R U . . .
C5F C 0.5935(2) 0.74581(15) 0.14691(15) 0.0118(3) Uani 1 1 d . . . . .
C31F C 0.8194(2) 0.57423(14) 0.20870(15) 0.0151(4) Uani 1 1 d . . . . .
H31K H 0.899826 0.580369 0.197120 0.018 Uiso 1 1 calc R U . . .
H31L H 0.775413 0.532865 0.164099 0.018 Uiso 1 1 calc R U . . .
C32F C 0.8273(3) 0.53737(18) 0.30080(18) 0.0287(6) Uani 1 1 d . . . . .
H32P H 0.854611 0.476563 0.302338 0.043 Uiso 1 1 calc R U . . .
H32Q H 0.749411 0.539335 0.316022 0.043 Uiso 1 1 calc R U . . .
H32R H 0.882947 0.572181 0.344131 0.043 Uiso 1 1 calc R U . . .
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'
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
C1A N1A H1AA 120(3) . . ?
C1A N1A H1AB 123(2) . . ?
H1AA N1A H1AB 117(3) . . ?
C2A N2A C5A 117.7(2) . . ?
C4A N3A C3A 121.9(2) . . ?
C4A N3A C31A 118.36(19) . . ?
C3A N3A C31A 119.75(19) . . ?
O51A N5A O52A 123.9(2) . . ?
O51A N5A C5A 119.1(2) . . ?
O52A N5A C5A 117.0(2) . . ?
O1A C1A N1A 123.6(2) . . ?
O1A C1A C2A 119.3(2) . . ?
N1A C1A C2A 117.1(2) . . ?
N2A C2A C3A 123.1(2) . . ?
N2A C2A C1A 115.3(2) . . ?
C3A C2A C1A 121.48(19) . . ?
O3A C3A N3A 119.6(2) . . ?
O3A C3A C2A 126.0(2) . . ?
N3A C3A C2A 114.30(19) . . ?
N3A C4A C5A 118.3(2) . . ?
N3A C4A H4A 120.9 . . ?
C5A C4A H4A 120.9 . . ?
N2A C5A C4A 124.7(2) . . ?
N2A C5A N5A 117.1(2) . . ?
C4A C5A N5A 118.2(2) . . ?
N3A C31A C32A 110.80(19) . . ?
N3A C31A H31A 109.5 . . ?
C32A C31A H31A 109.5 . . ?
N3A C31A H31B 109.5 . . ?
C32A C31A H31B 109.5 . . ?
H31A C31A H31B 108.1 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C1B N1B H1BA 117(3) . . ?
C1B N1B H1BB 122(2) . . ?
H1BA N1B H1BB 120(3) . . ?
C2B N2B C5B 118.0(2) . . ?
C4B N3B C3B 121.6(2) . . ?
C4B N3B C31B 119.46(19) . . ?
C3B N3B C31B 118.91(18) . . ?
O51B N5B O52B 124.1(2) . . ?
O51B N5B C5B 118.9(2) . . ?
O52B N5B C5B 117.1(2) . . ?
O1B C1B N1B 124.1(2) . . ?
O1B C1B C2B 119.5(2) . . ?
N1B C1B C2B 116.40(19) . . ?
N2B C2B C3B 122.7(2) . . ?
N2B C2B C1B 115.56(19) . . ?
C3B C2B C1B 121.73(19) . . ?
O3B C3B N3B 119.3(2) . . ?
O3B C3B C2B 126.0(2) . . ?
N3B C3B C2B 114.62(19) . . ?
N3B C4B C5B 118.3(2) . . ?
N3B C4B H4B 120.8 . . ?
C5B C4B H4B 120.8 . . ?
N2B C5B C4B 124.5(2) . . ?
N2B C5B N5B 117.0(2) . . ?
C4B C5B N5B 118.4(2) . . ?
N3B C31B C32B 111.7(2) . . ?
N3B C31B H31C 109.3 . . ?
C32B C31B H31C 109.3 . . ?
N3B C31B H31D 109.3 . . ?
C32B C31B H31D 109.3 . . ?
H31C C31B H31D 107.9 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C1C N1C H1CA 117(3) . . ?
C1C N1C H1CB 116(3) . . ?
H1CA N1C H1CB 126(4) . . ?
C2C N2C C5C 117.64(19) . . ?
C4C N3C C3C 122.10(19) . . ?
C4C N3C C31C 119.32(18) . . ?
C3C N3C C31C 118.58(17) . . ?
O51C N5C O52C 124.2(2) . . ?
O51C N5C C5C 119.0(2) . . ?
O52C N5C C5C 116.8(2) . . ?
O1C C1C N1C 123.5(2) . . ?
O1C C1C C2C 120.0(2) . . ?
N1C C1C C2C 116.5(2) . . ?
N2C C2C C3C 122.82(19) . . ?
N2C C2C C1C 115.38(19) . . ?
C3C C2C C1C 121.77(19) . . ?
O3C C3C N3C 119.8(2) . . ?
O3C C3C C2C 125.7(2) . . ?
N3C C3C C2C 114.50(18) . . ?
N3C C4C C5C 118.1(2) . . ?
N3C C4C H4C 121.0 . . ?
C5C C4C H4C 121.0 . . ?
N2C C5C C4C 124.8(2) . . ?
N2C C5C N5C 116.6(2) . . ?
C4C C5C N5C 118.6(2) . . ?
N3C C31C C32C 111.8(2) . . ?
N3C C31C H31E 109.3 . . ?
C32C C31C H31E 109.3 . . ?
N3C C31C H31F 109.3 . . ?
C32C C31C H31F 109.3 . . ?
H31E C31C H31F 107.9 . . ?
C31C C32C H32G 109.5 . . ?
C31C C32C H32H 109.5 . . ?
H32G C32C H32H 109.5 . . ?
C31C C32C H32I 109.5 . . ?
H32G C32C H32I 109.5 . . ?
H32H C32C H32I 109.5 . . ?
C1D N1D H1DA 115(3) . . ?
C1D N1D H1DB 116(3) . . ?
H1DA N1D H1DB 129(4) . . ?
C2D N2D C5D 117.3(2) . . ?
C4D N3D C3D 122.03(18) . . ?
C4D N3D C31D 119.77(18) . . ?
C3D N3D C31D 118.19(18) . . ?
O51D N5D O52D 123.9(2) . . ?
O51D N5D C5D 118.9(2) . . ?
O52D N5D C5D 117.2(2) . . ?
O1D C1D N1D 123.8(2) . . ?
O1D C1D C2D 119.4(2) . . ?
N1D C1D C2D 116.7(2) . . ?
N2D C2D C3D 123.1(2) . . ?
N2D C2D C1D 115.4(2) . . ?
C3D C2D C1D 121.29(19) . . ?
O3D C3D N3D 120.0(2) . . ?
O3D C3D C2D 125.9(2) . . ?
N3D C3D C2D 114.07(19) . . ?
N3D C4D C5D 118.2(2) . . ?
N3D C4D H4D 120.9 . . ?
C5D C4D H4D 120.9 . . ?
N2D C5D C4D 124.6(2) . . ?
N2D C5D N5D 117.2(2) . . ?
C4D C5D N5D 118.1(2) . . ?
N3D C31D C32D 112.17(19) . . ?
N3D C31D H31G 109.2 . . ?
C32D C31D H31G 109.2 . . ?
N3D C31D H31H 109.2 . . ?
C32D C31D H31H 109.2 . . ?
H31G C31D H31H 107.9 . . ?
C31D C32D H32J 109.5 . . ?
C31D C32D H32K 109.5 . . ?
H32J C32D H32K 109.5 . . ?
C31D C32D H32L 109.5 . . ?
H32J C32D H32L 109.5 . . ?
H32K C32D H32L 109.5 . . ?
C1E N1E H1EA 117(3) . . ?
C1E N1E H1EB 115(3) . . ?
H1EA N1E H1EB 128(4) . . ?
C2E N2E C5E 117.47(19) . . ?
C4E N3E C3E 122.13(18) . . ?
C4E N3E C31E 118.26(18) . . ?
C3E N3E C31E 119.56(18) . . ?
O51E N5E O52E 123.8(2) . . ?
O51E N5E C5E 119.1(2) . . ?
O52E N5E C5E 117.1(2) . . ?
O1E C1E N1E 124.0(2) . . ?
O1E C1E C2E 120.0(2) . . ?
N1E C1E C2E 116.0(2) . . ?
N2E C2E C3E 123.10(19) . . ?
N2E C2E C1E 115.08(19) . . ?
C3E C2E C1E 121.78(19) . . ?
O3E C3E N3E 120.0(2) . . ?
O3E C3E C2E 125.9(2) . . ?
N3E C3E C2E 114.05(19) . . ?
N3E C4E C5E 118.39(19) . . ?
N3E C4E H4E 120.8 . . ?
C5E C4E H4E 120.8 . . ?
N2E C5E C4E 124.8(2) . . ?
N2E C5E N5E 116.7(2) . . ?
C4E C5E N5E 118.5(2) . . ?
N3E C31E C32E 110.38(19) . . ?
N3E C31E H31I 109.6 . . ?
C32E C31E H31I 109.6 . . ?
N3E C31E H31J 109.6 . . ?
C32E C31E H31J 109.6 . . ?
H31I C31E H31J 108.1 . . ?
C31E C32E H32M 109.5 . . ?
C31E C32E H32N 109.5 . . ?
H32M C32E H32N 109.5 . . ?
C31E C32E H32O 109.5 . . ?
H32M C32E H32O 109.5 . . ?
H32N C32E H32O 109.5 . . ?
C1F N1F H1FA 120(3) . . ?
C1F N1F H1FB 123(2) . . ?
H1FA N1F H1FB 118(4) . . ?
C2F N2F C5F 117.5(2) . . ?
C4F N3F C3F 122.11(19) . . ?
C4F N3F C31F 119.20(19) . . ?
C3F N3F C31F 118.69(18) . . ?
O51F N5F O52F 123.9(2) . . ?
O51F N5F C5F 119.1(2) . . ?
O52F N5F C5F 116.9(2) . . ?
O1F C1F N1F 123.4(2) . . ?
O1F C1F C2F 119.3(2) . . ?
N1F C1F C2F 117.32(19) . . ?
N2F C2F C3F 122.9(2) . . ?
N2F C2F C1F 115.9(2) . . ?
C3F C2F C1F 120.97(19) . . ?
O3F C3F N3F 119.8(2) . . ?
O3F C3F C2F 126.2(2) . . ?
N3F C3F C2F 114.04(19) . . ?
N3F C4F C5F 117.9(2) . . ?
N3F C4F H4F 121.0 . . ?
C5F C4F H4F 121.0 . . ?
N2F C5F C4F 124.7(2) . . ?
N2F C5F N5F 117.3(2) . . ?
C4F C5F N5F 117.8(2) . . ?
N3F C31F C32F 112.08(19) . . ?
N3F C31F H31K 109.2 . . ?
C32F C31F H31K 109.2 . . ?
N3F C31F H31L 109.2 . . ?
C32F C31F H31L 109.2 . . ?
H31K C31F H31L 107.9 . . ?
C31F C32F H32P 109.5 . . ?
C31F C32F H32Q 109.5 . . ?
H32P C32F H32Q 109.5 . . ?
C31F C32F H32R 109.5 . . ?
H32P C32F H32R 109.5 . . ?
H32Q C32F H32R 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
O1A C1A 1.232(3) . ?
O3A C3A 1.235(3) . ?
O51A N5A 1.219(3) . ?
O52A N5A 1.235(3) . ?
N1A C1A 1.330(3) . ?
N1A H1AA 0.862(19) . ?
N1A H1AB 0.889(17) . ?
N2A C2A 1.307(3) . ?
N2A C5A 1.337(3) . ?
N3A C4A 1.345(3) . ?
N3A C3A 1.400(3) . ?
N3A C31A 1.483(3) . ?
N5A C5A 1.454(3) . ?
C1A C2A 1.515(3) . ?
C2A C3A 1.469(3) . ?
C4A C5A 1.366(3) . ?
C4A H4A 0.9500 . ?
C31A C32A 1.511(4) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
O1B C1B 1.237(3) . ?
O3B C3B 1.237(3) . ?
O51B N5B 1.223(3) . ?
O52B N5B 1.235(3) . ?
N1B C1B 1.330(3) . ?
N1B H1BA 0.861(19) . ?
N1B H1BB 0.889(17) . ?
N2B C2B 1.306(3) . ?
N2B C5B 1.336(3) . ?
N3B C4B 1.343(3) . ?
N3B C3B 1.401(3) . ?
N3B C31B 1.485(3) . ?
N5B C5B 1.454(3) . ?
C1B C2B 1.512(3) . ?
C2B C3B 1.469(3) . ?
C4B C5B 1.369(3) . ?
C4B H4B 0.9500 . ?
C31B C32B 1.507(4) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
O1C C1C 1.235(3) . ?
O3C C3C 1.233(3) . ?
O51C N5C 1.226(3) . ?
O52C N5C 1.233(3) . ?
N1C C1C 1.333(3) . ?
N1C H1CA 0.865(19) . ?
N1C H1CB 0.894(18) . ?
N2C C2C 1.312(3) . ?
N2C C5C 1.340(3) . ?
N3C C4C 1.346(3) . ?
N3C C3C 1.395(3) . ?
N3C C31C 1.485(3) . ?
N5C C5C 1.456(3) . ?
C1C C2C 1.514(3) . ?
C2C C3C 1.469(3) . ?
C4C C5C 1.365(3) . ?
C4C H4C 0.9500 . ?
C31C C32C 1.515(4) . ?
C31C H31E 0.9900 . ?
C31C H31F 0.9900 . ?
C32C H32G 0.9800 . ?
C32C H32H 0.9800 . ?
C32C H32I 0.9800 . ?
O1D C1D 1.235(3) . ?
O3D C3D 1.231(3) . ?
O51D N5D 1.221(3) . ?
O52D N5D 1.238(3) . ?
N1D C1D 1.326(3) . ?
N1D H1DA 0.863(19) . ?
N1D H1DB 0.892(18) . ?
N2D C2D 1.309(3) . ?
N2D C5D 1.341(3) . ?
N3D C4D 1.340(3) . ?
N3D C3D 1.397(3) . ?
N3D C31D 1.481(3) . ?
N5D C5D 1.453(3) . ?
C1D C2D 1.518(3) . ?
C2D C3D 1.469(3) . ?
C4D C5D 1.366(3) . ?
C4D H4D 0.9500 . ?
C31D C32D 1.505(3) . ?
C31D H31G 0.9900 . ?
C31D H31H 0.9900 . ?
C32D H32J 0.9800 . ?
C32D H32K 0.9800 . ?
C32D H32L 0.9800 . ?
O1E C1E 1.237(3) . ?
O3E C3E 1.229(3) . ?
O51E N5E 1.228(3) . ?
O52E N5E 1.235(3) . ?
N1E C1E 1.326(3) . ?
N1E H1EA 0.863(19) . ?
N1E H1EB 0.893(18) . ?
N2E C2E 1.312(3) . ?
N2E C5E 1.337(3) . ?
N3E C4E 1.342(3) . ?
N3E C3E 1.399(3) . ?
N3E C31E 1.483(3) . ?
N5E C5E 1.452(3) . ?
C1E C2E 1.515(3) . ?
C2E C3E 1.474(3) . ?
C4E C5E 1.363(3) . ?
C4E H4E 0.9500 . ?
C31E C32E 1.508(4) . ?
C31E H31I 0.9900 . ?
C31E H31J 0.9900 . ?
C32E H32M 0.9800 . ?
C32E H32N 0.9800 . ?
C32E H32O 0.9800 . ?
O1F C1F 1.233(3) . ?
O3F C3F 1.232(3) . ?
O51F N5F 1.220(3) . ?
O52F N5F 1.237(3) . ?
N1F C1F 1.333(3) . ?
N1F H1FA 0.863(19) . ?
N1F H1FB 0.890(17) . ?
N2F C2F 1.308(3) . ?
N2F C5F 1.339(3) . ?
N3F C4F 1.342(3) . ?
N3F C3F 1.398(3) . ?
N3F C31F 1.486(3) . ?
N5F C5F 1.458(3) . ?
C1F C2F 1.509(3) . ?
C2F C3F 1.469(3) . ?
C4F C5F 1.367(3) . ?
C4F H4F 0.9500 . ?
C31F C32F 1.502(3) . ?
C31F H31K 0.9900 . ?
C31F H31L 0.9900 . ?
C32F H32P 0.9800 . ?
C32F H32Q 0.9800 . ?
C32F H32R 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1AA O3A 0.862(19) 2.06(3) 2.722(3) 134(4) . yes
N1A H1AB O1C 0.889(17) 2.06(2) 2.899(3) 158(3) . yes
N1B H1BA O3B 0.861(19) 1.98(3) 2.701(3) 141(3) . yes
N1B H1BA O52D 0.861(19) 2.64(3) 3.254(3) 130(3) 2_646 yes
N1B H1BB O1D 0.889(17) 2.06(2) 2.895(3) 156(3) . yes
N1C H1CA O3C 0.865(19) 2.09(3) 2.726(3) 130(4) . yes
N1C H1CB O1F 0.894(18) 2.12(3) 2.919(3) 148(4) 2_645 yes
N1D H1DA O3D 0.863(19) 2.02(3) 2.709(3) 136(4) . yes
N1D H1DB O1A 0.892(18) 2.12(3) 2.924(3) 149(4) . yes
N1E H1EA O52B 0.863(19) 2.64(4) 3.195(3) 123(3) 2_756 yes
N1E H1EA O3E 0.863(19) 2.04(3) 2.710(3) 134(4) . yes
N1E H1EB O1B 0.893(18) 2.02(2) 2.873(3) 159(4) . yes
N1F H1FA O3F 0.863(19) 2.10(4) 2.737(3) 130(4) . yes
N1F H1FB O1E 0.890(17) 2.08(2) 2.911(3) 155(3) 2_756 yes
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
C5A N2A C2A C3A -0.8(3) . . . . ?
C5A N2A C2A C1A 176.9(2) . . . . ?
O1A C1A C2A N2A -10.8(3) . . . . ?
N1A C1A C2A N2A 169.5(2) . . . . ?
O1A C1A C2A C3A 166.9(2) . . . . ?
N1A C1A C2A C3A -12.8(3) . . . . ?
C4A N3A C3A O3A 179.2(2) . . . . ?
C31A N3A C3A O3A -2.4(3) . . . . ?
C4A N3A C3A C2A 0.4(3) . . . . ?
C31A N3A C3A C2A 178.73(19) . . . . ?
N2A C2A C3A O3A -177.8(2) . . . . ?
C1A C2A C3A O3A 4.6(4) . . . . ?
N2A C2A C3A N3A 0.9(3) . . . . ?
C1A C2A C3A N3A -176.60(19) . . . . ?
C3A N3A C4A C5A -1.7(3) . . . . ?
C31A N3A C4A C5A 179.9(2) . . . . ?
C2A N2A C5A C4A -0.7(4) . . . . ?
C2A N2A C5A N5A 179.6(2) . . . . ?
N3A C4A C5A N2A 1.9(4) . . . . ?
N3A C4A C5A N5A -178.4(2) . . . . ?
O51A N5A C5A N2A 1.8(3) . . . . ?
O52A N5A C5A N2A -178.9(2) . . . . ?
O51A N5A C5A C4A -178.0(2) . . . . ?
O52A N5A C5A C4A 1.4(3) . . . . ?
C4A N3A C31A C32A 85.7(3) . . . . ?
C3A N3A C31A C32A -92.7(3) . . . . ?
C5B N2B C2B C3B -1.7(3) . . . . ?
C5B N2B C2B C1B 176.43(19) . . . . ?
O1B C1B C2B N2B -6.8(3) . . . . ?
N1B C1B C2B N2B 174.6(2) . . . . ?
O1B C1B C2B C3B 171.3(2) . . . . ?
N1B C1B C2B C3B -7.3(3) . . . . ?
C4B N3B C3B O3B 175.7(2) . . . . ?
C31B N3B C3B O3B -4.5(3) . . . . ?
C4B N3B C3B C2B -3.8(3) . . . . ?
C31B N3B C3B C2B 175.97(19) . . . . ?
N2B C2B C3B O3B -174.6(2) . . . . ?
C1B C2B C3B O3B 7.4(4) . . . . ?
N2B C2B C3B N3B 4.8(3) . . . . ?
C1B C2B C3B N3B -173.13(19) . . . . ?
C3B N3B C4B C5B -0.1(3) . . . . ?
C31B N3B C4B C5B -179.9(2) . . . . ?
C2B N2B C5B C4B -2.9(3) . . . . ?
C2B N2B C5B N5B 178.80(19) . . . . ?
N3B C4B C5B N2B 3.9(3) . . . . ?
N3B C4B C5B N5B -177.85(19) . . . . ?
O51B N5B C5B N2B 5.5(3) . . . . ?
O52B N5B C5B N2B -174.6(2) . . . . ?
O51B N5B C5B C4B -172.9(2) . . . . ?
O52B N5B C5B C4B 7.0(3) . . . . ?
C4B N3B C31B C32B 99.4(3) . . . . ?
C3B N3B C31B C32B -80.4(3) . . . . ?
C5C N2C C2C C3C -0.8(3) . . . . ?
C5C N2C C2C C1C 177.09(19) . . . . ?
O1C C1C C2C N2C -14.4(3) . . . . ?
N1C C1C C2C N2C 165.5(2) . . . . ?
O1C C1C C2C C3C 163.5(2) . . . . ?
N1C C1C C2C C3C -16.6(3) . . . . ?
C4C N3C C3C O3C 176.6(2) . . . . ?
C31C N3C C3C O3C -2.3(3) . . . . ?
C4C N3C C3C C2C -2.4(3) . . . . ?
C31C N3C C3C C2C 178.6(2) . . . . ?
N2C C2C C3C O3C -176.2(2) . . . . ?
C1C C2C C3C O3C 6.0(4) . . . . ?
N2C C2C C3C N3C 2.8(3) . . . . ?
C1C C2C C3C N3C -174.95(19) . . . . ?
C3C N3C C4C C5C 0.2(3) . . . . ?
C31C N3C C4C C5C 179.1(2) . . . . ?
C2C N2C C5C C4C -1.8(3) . . . . ?
C2C N2C C5C N5C 178.04(19) . . . . ?
N3C C4C C5C N2C 2.2(4) . . . . ?
N3C C4C C5C N5C -177.7(2) . . . . ?
O51C N5C C5C N2C 3.8(3) . . . . ?
O52C N5C C5C N2C -177.3(2) . . . . ?
O51C N5C C5C C4C -176.4(2) . . . . ?
O52C N5C C5C C4C 2.5(3) . . . . ?
C4C N3C C31C C32C 103.7(3) . . . . ?
C3C N3C C31C C32C -77.3(3) . . . . ?
C5D N2D C2D C3D -1.8(3) . . . . ?
C5D N2D C2D C1D 173.2(2) . . . . ?
O1D C1D C2D N2D -8.2(3) . . . . ?
N1D C1D C2D N2D 173.6(2) . . . . ?
O1D C1D C2D C3D 166.8(2) . . . . ?
N1D C1D C2D C3D -11.4(3) . . . . ?
C4D N3D C3D O3D 172.5(2) . . . . ?
C31D N3D C3D O3D -6.3(3) . . . . ?
C4D N3D C3D C2D -8.3(3) . . . . ?
C31D N3D C3D C2D 172.92(19) . . . . ?
N2D C2D C3D O3D -172.9(2) . . . . ?
C1D C2D C3D O3D 12.5(4) . . . . ?
N2D C2D C3D N3D 7.9(3) . . . . ?
C1D C2D C3D N3D -166.7(2) . . . . ?
C3D N3D C4D C5D 2.9(3) . . . . ?
C31D N3D C4D C5D -178.4(2) . . . . ?
C2D N2D C5D C4D -4.7(3) . . . . ?
C2D N2D C5D N5D 179.2(2) . . . . ?
N3D C4D C5D N2D 4.3(4) . . . . ?
N3D C4D C5D N5D -179.6(2) . . . . ?
O51D N5D C5D N2D 7.4(3) . . . . ?
O52D N5D C5D N2D -174.4(2) . . . . ?
O51D N5D C5D C4D -169.0(2) . . . . ?
O52D N5D C5D C4D 9.2(3) . . . . ?
C4D N3D C31D C32D -98.0(3) . . . . ?
C3D N3D C31D C32D 80.8(3) . . . . ?
C5E N2E C2E C3E -0.9(3) . . . . ?
C5E N2E C2E C1E 176.6(2) . . . . ?
O1E C1E C2E N2E -10.4(3) . . . . ?
N1E C1E C2E N2E 169.4(2) . . . . ?
O1E C1E C2E C3E 167.1(2) . . . . ?
N1E C1E C2E C3E -13.1(3) . . . . ?
C4E N3E C3E O3E 178.2(2) . . . . ?
C31E N3E C3E O3E -4.7(3) . . . . ?
C4E N3E C3E C2E -1.3(3) . . . . ?
C31E N3E C3E C2E 175.9(2) . . . . ?
N2E C2E C3E O3E -176.9(2) . . . . ?
C1E C2E C3E O3E 5.8(4) . . . . ?
N2E C2E C3E N3E 2.5(3) . . . . ?
C1E C2E C3E N3E -174.84(19) . . . . ?
C3E N3E C4E C5E -1.3(3) . . . . ?
C31E N3E C4E C5E -178.5(2) . . . . ?
C2E N2E C5E C4E -2.1(4) . . . . ?
C2E N2E C5E N5E -179.3(2) . . . . ?
N3E C4E C5E N2E 3.2(4) . . . . ?
N3E C4E C5E N5E -179.6(2) . . . . ?
O51E N5E C5E N2E 1.3(3) . . . . ?
O52E N5E C5E N2E 179.1(2) . . . . ?
O51E N5E C5E C4E -176.1(2) . . . . ?
O52E N5E C5E C4E 1.6(3) . . . . ?
C4E N3E C31E C32E 85.6(3) . . . . ?
C3E N3E C31E C32E -91.6(3) . . . . ?
C5F N2F C2F C3F -1.3(3) . . . . ?
C5F N2F C2F C1F 173.7(2) . . . . ?
O1F C1F C2F N2F -17.0(3) . . . . ?
N1F C1F C2F N2F 164.9(2) . . . . ?
O1F C1F C2F C3F 158.2(2) . . . . ?
N1F C1F C2F C3F -20.0(3) . . . . ?
C4F N3F C3F O3F 172.6(2) . . . . ?
C31F N3F C3F O3F -6.9(3) . . . . ?
C4F N3F C3F C2F -8.9(3) . . . . ?
C31F N3F C3F C2F 171.58(19) . . . . ?
N2F C2F C3F O3F -173.7(2) . . . . ?
C1F C2F C3F O3F 11.6(4) . . . . ?
N2F C2F C3F N3F 8.0(3) . . . . ?
C1F C2F C3F N3F -166.7(2) . . . . ?
C3F N3F C4F C5F 3.4(3) . . . . ?
C31F N3F C4F C5F -177.1(2) . . . . ?
C2F N2F C5F C4F -5.3(3) . . . . ?
C2F N2F C5F N5F 179.89(19) . . . . ?
N3F C4F C5F N2F 4.4(3) . . . . ?
N3F C4F C5F N5F 179.1(2) . . . . ?
O51F N5F C5F N2F 3.3(3) . . . . ?
O52F N5F C5F N2F -177.8(2) . . . . ?
O51F N5F C5F C4F -171.9(2) . . . . ?
O52F N5F C5F C4F 7.1(3) . . . . ?
C4F N3F C31F C32F -96.9(3) . . . . ?
C3F N3F C31F C32F 82.6(3) . . . . ?
