#------------------------------------------------------------------------------
#$Date: 2022-07-07 01:58:50 +0300 (Thu, 07 Jul 2022) $
#$Revision: 276713 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/06/7710692.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_7710692
loop_
_publ_author_name
'Kelderman, Cormac'
'Davey, Patrick'
'Ma, Michelle'
'de Veer, Michael'
'Salimova, Ekaterina'
'Donnelly, Paul Stephen'
'Paterson, Brett Michael'
_publ_section_title
;
 Hexadentate Technetium-99m Bis(thiosemicarbazonato) Complexes: Synthesis,
 Characterisation and Biodistribution
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01264B
_journal_year                    2022
_chemical_formula_moiety
'2(C19 H40 N8 S2), 4(H2 O), 1.333(C2.25 H5.25 N0.75 O0.75)'
_chemical_formula_sum            'C41 H95 N17 O5 S4'
_chemical_formula_weight         1034.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-12-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-01-26 deposited with the CCDC.	2022-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                97.556(2)
_cell_angle_beta                 111.701(2)
_cell_angle_gamma                110.673(2)
_cell_formula_units_Z            2
_cell_length_a                   13.9656(4)
_cell_length_b                   15.2212(4)
_cell_length_c                   16.5693(4)
_cell_measurement_reflns_used    18776
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      31.4480
_cell_measurement_theta_min      3.3620
_cell_volume                     2919.43(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  21.00   0.50   10.00    --    7.87  19.00  30.00   52
  2  ω     33.00  83.00   0.50   10.00    --    7.87  19.00  30.00  100
  3  ω    -12.00  65.00   0.50   10.00    --   -8.50  38.00-120.00  154
  4  ω    -15.00  11.00   0.50   10.00    --    7.87 -99.00-120.00   52
  5  ω    -20.00  25.00   0.50   10.00    --   -8.50 -99.00 -90.00   90
  6  ω    -23.00   3.00   0.50   10.00    --   -8.50 -99.00 -30.00   52
  7  ω    -57.00  21.00   0.50   10.00    --    7.87 -77.00 120.00  156
  8  ω     -8.00  21.00   0.50   10.00    --   -8.50 -99.00 150.00   58
  9  ω    -72.00  14.00   0.50   10.00    --   -8.50 -77.00  60.00  172
 10  ω    -80.00 -18.00   0.50   10.00    --   -8.50 -38.00 120.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0282021000
_diffrn_orient_matrix_UB_12      0.0105614000
_diffrn_orient_matrix_UB_13      0.0479800000
_diffrn_orient_matrix_UB_21      0.0026075000
_diffrn_orient_matrix_UB_22      0.0479307000
_diffrn_orient_matrix_UB_23      0.0056544000
_diffrn_orient_matrix_UB_31      -0.0537367000
_diffrn_orient_matrix_UB_32      -0.0178810000
_diffrn_orient_matrix_UB_33      0.0009446000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41859
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.345
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1128
_exptl_crystal_recrystallization_method
'Vapour diffusion of water into a DMF solution of the compound.'
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         11457
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0535P)²+2.5032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9300
_reflns_number_total             11457
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01264b2.cif
_cod_data_source_block           hexbis(etsc)
_cod_original_cell_volume        2919.42(14)
_cod_database_code               7710692
_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_max   0.992
_shelx_estimated_absorpt_t_min   0.938
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H,H,H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O61-H61
 0.88 with sigma of 0.02
 O59-H59A
 0.88 with sigma of 0.02
 O59-H59
 0.88 with sigma of 0.02
 O60-H60
 0.88 with sigma of 0.02
 O60-H60A
 0.88 with sigma of 0.02
 O62-H62
 0.88 with sigma of 0.02
 O62-H62A
 0.88 with sigma of 0.02
 O60-H60B
 0.88 with sigma of 0.02
 O59-H59B
 0.88 with sigma of 0.02
 O61-H61B
 0.88 with sigma of 0.02
 O61-H61A
 0.88 with sigma of 0.02
 H59B-O60
 1.96 with sigma of 0.04
 H61B-O59
 1.96 with sigma of 0.04
 H60B-O62
 1.96 with sigma of 0.04
 H59A-H59
 1.38 with sigma of 0.04
 H62-H62B
 1.38 with sigma of 0.04
 H62B-H62A
 1.38 with sigma of 0.04
 H62A-H62
 1.38 with sigma of 0.04
 H60-H60A
 1.38 with sigma of 0.04
 H59-H59A
 1.38 with sigma of 0.04
 H61-H61A
 1.38 with sigma of 0.04
 H60A-H60B
 1.38 with sigma of 0.04
 H60-H60B
 1.38 with sigma of 0.04
 H59-H59B
 1.38 with sigma of 0.04
 H59A-H59B
 1.38 with sigma of 0.04
 H61A-H61B
 1.38 with sigma of 0.04
 H61-H61B
 1.38 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H60A(0.75) H62A(0.75) H59A(0.75) O3(0.375) C15(0.75) H15A(0.75)
 H15B(0.75) H15C(0.75) C11(0.75) H11A(0.75) H11B(0.75) H11C(0.75) C4(0.375)
 H4(0.375) N2(0.25) O2(0.25) C20(0.25) H20(0.25) C30(0.25) H30A(0.25)
 H30B(0.25) H30C(0.25) C27(0.25) H27A(0.25) H27B(0.25) H27C(0.25) O3'(0.375)
 C4'(0.375) H4'(0.375) H62B(0.25) H61A(0.75) H60B(0.25) H59B(0.25) H61B(0.25)
 N5(0.75)
5.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C9(H9A,H9B), C39(H39A,H39B), C37(H37A,H37B), C28(H28A,H28B),
 C18(H18A,H18B), C47(H47A,H47B), C10(H10A,H10B), C8(H8A,H8B), C57(H57A,H57B)
5.b Aromatic/amide H refined with riding coordinates:
 N46(H46), C4(H4), C20(H20), C4'(H4')
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C55(H55A,H55B,H55C), C50(H50A,H50B,H50C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C53(H53A,H53B,H53C), C51(H51A,H51B,H51C), C26(H26A,
 H26B,H26C), C54(H54A,H54B,H54C), C52(H52A,H52B,H52C), C19(H19A,H19B,H19C),
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C23(H23A,H23B,H23C), C58(H58A,H58B,
 H58C), C48(H48A,H48B,H48C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C30(H30A,
 H30B,H30C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.266
_oxdiff_exptl_absorpt_empirical_full_min 0.631
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
S1 S 0.03495(4) 0.03333(4) -0.11018(3) 0.02841(14) Uani 1 1 d . . . . .
S30 S 1.45154(4) 0.98497(4) 1.10430(3) 0.02818(14) Uani 1 1 d . . . . .
S20 S 0.07438(4) 0.51889(5) -0.08596(3) 0.03051(15) Uani 1 1 d . . . . .
S49 S 1.43995(4) 0.44311(5) 1.08651(4) 0.03114(15) Uani 1 1 d . . . . .
O59 O 0.70170(13) 0.40659(13) 0.49090(11) 0.0311(4) Uani 1 1 d D . . . .
O60 O 0.80424(13) 0.60656(13) 0.50351(11) 0.0301(4) Uani 1 1 d D . . . .
O61 O 0.82676(14) 0.29314(15) 0.48278(11) 0.0374(4) Uani 1 1 d D . . . .
O62 O 0.67571(15) 0.71739(14) 0.52488(11) 0.0380(4) Uani 1 1 d D . . . .
N46 N 1.21487(14) 0.35193(13) 0.98937(11) 0.0232(4) Uani 1 1 d . . . . .
H46 H 1.154957 0.327604 0.937620 0.028 Uiso 1 1 calc R U . . .
N43 N 1.20973(14) 0.35358(13) 0.83246(11) 0.0209(4) Uani 1 1 d . . . . .
N11 N 0.43878(15) 0.62515(13) 0.38463(11) 0.0207(4) Uani 1 1 d . . . . .
N7 N 0.47302(15) 0.30978(13) 0.34999(11) 0.0206(4) Uani 1 1 d . . . . .
N15 N 0.18833(15) 0.57648(14) 0.09435(11) 0.0243(4) Uani 1 1 d . . . . .
N4 N 0.30571(14) 0.15530(13) 0.12720(11) 0.0217(4) Uani 1 1 d . . . . .
N32 N 1.30302(15) 0.91900(14) 0.92982(11) 0.0238(4) Uani 1 1 d . . . . .
N14 N 0.29026(14) 0.62949(13) 0.17302(11) 0.0226(4) Uani 1 1 d . . . . .
N1 N 0.19263(15) 0.10706(14) 0.06152(12) 0.0237(4) Uani 1 1 d . . . . .
N17 N 0.29931(15) 0.60983(15) 0.02013(12) 0.0256(4) Uani 1 1 d . . . . .
N36 N 1.03666(14) 0.69803(13) 0.64353(11) 0.0198(4) Uani 1 1 d . . . . .
N40 N 1.06044(15) 0.37856(13) 0.62419(11) 0.0198(4) Uani 1 1 d . . . . .
N33 N 1.19267(14) 0.86599(13) 0.86087(11) 0.0231(4) Uani 1 1 d . . . . .
N27 N 0.26000(16) 0.13499(14) -0.04368(12) 0.0262(4) Uani 1 1 d . . . . .
N44 N 1.31564(15) 0.39364(14) 0.90765(11) 0.0230(4) Uani 1 1 d . . . . .
N56 N 1.22338(16) 0.89812(14) 1.02782(12) 0.0266(4) Uani 1 1 d . . . . .
C42 C 1.20306(17) 0.35642(15) 0.75391(13) 0.0198(4) Uani 1 1 d . . . . .
C38 C 1.04728(17) 0.53770(15) 0.62803(13) 0.0212(4) Uani 1 1 d . . . . .
H38A H 1.080779 0.549315 0.586316 0.025 Uiso 1 1 calc R U . . .
H38B H 0.964724 0.503143 0.592496 0.025 Uiso 1 1 calc R U . . .
C13 C 0.29096(17) 0.63403(16) 0.25062(13) 0.0211(4) Uani 1 1 d . . . . .
C6 C 0.45216(16) 0.22188(16) 0.28273(13) 0.0213(4) Uani 1 1 d . . . . .
C9 C 0.46031(18) 0.46855(15) 0.37604(13) 0.0222(4) Uani 1 1 d . . . . .
H9A H 0.542528 0.503630 0.413303 0.027 Uiso 1 1 calc R U . . .
H9B H 0.424590 0.452020 0.415685 0.027 Uiso 1 1 calc R U . . .
C35 C 1.05311(17) 0.78868(16) 0.70413(13) 0.0218(4) Uani 1 1 d . . . . .
C5 C 0.32618(17) 0.17010(16) 0.21087(13) 0.0222(4) Uani 1 1 d . . . . .
C2 C 0.17061(17) 0.09527(15) -0.02741(14) 0.0225(4) Uani 1 1 d . . . . .
C39 C 1.09048(19) 0.47509(16) 0.68227(13) 0.0243(4) Uani 1 1 d . . . . .
H39A H 1.173096 0.510016 0.717157 0.029 Uiso 1 1 calc R U . . .
H39B H 1.058269 0.465499 0.724992 0.029 Uiso 1 1 calc R U . . .
C34 C 1.17716(17) 0.84589(15) 0.77845(13) 0.0208(4) Uani 1 1 d . . . . .
C41 C 1.08232(17) 0.30836(15) 0.67478(13) 0.0204(4) Uani 1 1 d . . . . .
C37 C 1.07920(19) 0.63521(16) 0.69207(14) 0.0260(5) Uani 1 1 d . . . . .
H37A H 1.047838 0.622839 0.735011 0.031 Uiso 1 1 calc R U . . .
H37B H 1.161897 0.669821 0.726443 0.031 Uiso 1 1 calc R U . . .
C45 C 1.31593(17) 0.39364(16) 0.99023(13) 0.0217(4) Uani 1 1 d . . . . .
C31 C 1.31813(17) 0.93107(16) 1.01720(14) 0.0230(4) Uani 1 1 d . . . . .
C16 C 0.19490(17) 0.57197(16) 0.01396(13) 0.0228(4) Uani 1 1 d . . . . .
C21 C 0.18789(18) 0.5827(2) 0.26541(14) 0.0310(5) Uani 1 1 d . . . . .
H21A H 0.138705 0.615048 0.249575 0.046 Uiso 1 1 calc R U . . .
H21B H 0.212135 0.585089 0.328274 0.046 Uiso 1 1 calc R U . . .
H21C H 0.147008 0.515345 0.227846 0.046 Uiso 1 1 calc R U . . .
C12 C 0.40793(18) 0.69222(16) 0.33370(13) 0.0230(4) Uani 1 1 d . . . . .
C28 C 0.25118(19) 0.13189(18) -0.13457(15) 0.0300(5) Uani 1 1 d . . . . .
H28A H 0.206017 0.165453 -0.161878 0.036 Uiso 1 1 calc R U . . .
H28B H 0.212590 0.063961 -0.172624 0.036 Uiso 1 1 calc R U . . .
C55 C 1.27193(18) 0.87540(17) 0.75069(14) 0.0272(5) Uani 1 1 d . . . . .
H55A H 1.307142 0.945699 0.763970 0.041 Uiso 1 1 calc R U . . .
H55B H 1.241239 0.844952 0.686536 0.041 Uiso 1 1 calc R U . . .
H55C H 1.328068 0.854455 0.783783 0.041 Uiso 1 1 calc R U . . .
C50 C 1.30388(18) 0.40282(19) 0.73484(14) 0.0296(5) Uani 1 1 d . . . . .
H50A H 1.341549 0.472543 0.764408 0.044 Uiso 1 1 calc R U . . .
H50B H 1.277776 0.390552 0.670326 0.044 Uiso 1 1 calc R U . . .
H50C H 1.356588 0.374942 0.757617 0.044 Uiso 1 1 calc R U . . .
C24 C 0.47859(18) 0.15065(16) 0.33478(15) 0.0275(5) Uani 1 1 d . . . . .
H24A H 0.556441 0.182829 0.381351 0.041 Uiso 1 1 calc R U . . .
H24B H 0.467931 0.093701 0.293340 0.041 Uiso 1 1 calc R U . . .
H24C H 0.427959 0.130781 0.362235 0.041 Uiso 1 1 calc R U . . .
C18 C 0.32591(18) 0.61989(17) -0.05639(14) 0.0269(5) Uani 1 1 d . . . . .
H18A H 0.267700 0.564844 -0.109979 0.032 Uiso 1 1 calc R U . . .
H18B H 0.398907 0.618086 -0.042503 0.032 Uiso 1 1 calc R U . . .
C47 C 1.19844(18) 0.34451(17) 1.07067(14) 0.0262(5) Uani 1 1 d . . . . .
H47A H 1.231783 0.409778 1.112736 0.031 Uiso 1 1 calc R U . . .
H47B H 1.236310 0.307345 1.100947 0.031 Uiso 1 1 calc R U . . .
C25 C 0.53225(17) 0.25334(17) 0.23876(14) 0.0257(5) Uani 1 1 d . . . . .
H25A H 0.514874 0.297251 0.205518 0.038 Uiso 1 1 calc R U . . .
H25B H 0.522124 0.196257 0.197865 0.038 Uiso 1 1 calc R U . . .
H25C H 0.610143 0.286294 0.285232 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4169(2) 0.53259(17) 0.32505(14) 0.0290(5) Uani 1 1 d . . . . .
H10A H 0.453041 0.547925 0.285474 0.035 Uiso 1 1 calc R U . . .
H10B H 0.335075 0.495624 0.286775 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4315(2) 0.37589(18) 0.30766(14) 0.0313(5) Uani 1 1 d . . . . .
H8A H 0.349064 0.341233 0.271558 0.038 Uiso 1 1 calc R U . . .
H8B H 0.464761 0.393774 0.266760 0.038 Uiso 1 1 calc R U . . .
C53 C 0.96935(18) 0.76017(19) 0.74511(15) 0.0317(5) Uani 1 1 d . . . . .
H53A H 0.892425 0.726817 0.697079 0.048 Uiso 1 1 calc R U . . .
H53B H 0.978283 0.818422 0.783521 0.048 Uiso 1 1 calc R U . . .
H53C H 0.984596 0.717316 0.780532 0.048 Uiso 1 1 calc R U . . .
C51 C 0.99171(18) 0.27056(17) 0.70900(15) 0.0274(5) Uani 1 1 d . . . . .
H51A H 1.002195 0.323618 0.754740 0.041 Uiso 1 1 calc R U . . .
H51B H 0.999568 0.219017 0.734617 0.041 Uiso 1 1 calc R U . . .
H51C H 0.916683 0.245388 0.659035 0.041 Uiso 1 1 calc R U . . .
C57 C 1.22105(19) 0.90503(17) 1.11557(15) 0.0283(5) Uani 1 1 d . . . . .
H57A H 1.150146 0.906826 1.109872 0.034 Uiso 1 1 calc R U . . .
H57B H 1.283887 0.966123 1.159810 0.034 Uiso 1 1 calc R U . . .
C26 C 0.23520(18) 0.13997(19) 0.24291(15) 0.0333(6) Uani 1 1 d . . . . .
H26A H 0.176398 0.158652 0.210591 0.050 Uiso 1 1 calc R U . . .
H26B H 0.268521 0.172134 0.307026 0.050 Uiso 1 1 calc R U . . .
H26C H 0.202555 0.069896 0.231581 0.050 Uiso 1 1 calc R U . . .
C54 C 1.0265(2) 0.85480(17) 0.64565(15) 0.0327(5) Uani 1 1 d . . . . .
H54A H 1.079507 0.873312 0.620173 0.049 Uiso 1 1 calc R U . . .
H54B H 1.033341 0.912849 0.682762 0.049 Uiso 1 1 calc R U . . .
H54C H 0.949836 0.819682 0.597360 0.049 Uiso 1 1 calc R U . . .
C52 C 1.0706(2) 0.22140(17) 0.60724(15) 0.0308(5) Uani 1 1 d . . . . .
H52A H 0.994624 0.190437 0.557785 0.046 Uiso 1 1 calc R U . . .
H52B H 1.084513 0.174532 0.637705 0.046 Uiso 1 1 calc R U . . .
H52C H 1.125303 0.244806 0.583948 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3313(2) 0.71421(18) -0.07622(16) 0.0332(5) Uani 1 1 d . . . . .
H19A H 0.348204 0.718360 -0.127134 0.050 Uiso 1 1 calc R U . . .
H19B H 0.390334 0.768844 -0.023808 0.050 Uiso 1 1 calc R U . . .
H19C H 0.258986 0.715925 -0.090425 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4030(2) 0.77050(18) 0.39855(15) 0.0357(6) Uani 1 1 d . . . . .
H22A H 0.346167 0.739030 0.417850 0.054 Uiso 1 1 calc R U . . .
H22B H 0.383420 0.815253 0.367614 0.054 Uiso 1 1 calc R U . . .
H22C H 0.476410 0.806175 0.450772 0.054 Uiso 1 1 calc R U . . .
C29 C 0.3686(2) 0.1806(2) -0.12989(17) 0.0378(6) Uani 1 1 d . . . . .
H29A H 0.361322 0.178747 -0.190090 0.057 Uiso 1 1 calc R U . . .
H29B H 0.412532 0.146240 -0.104358 0.057 Uiso 1 1 calc R U . . .
H29C H 0.406706 0.247836 -0.092232 0.057 Uiso 1 1 calc R U . . .
C23 C 0.50164(19) 0.74295(19) 0.30592(16) 0.0355(6) Uani 1 1 d . . . . .
H23A H 0.573901 0.778067 0.359327 0.053 Uiso 1 1 calc R U . . .
H23B H 0.483715 0.788262 0.274959 0.053 Uiso 1 1 calc R U . . .
H23C H 0.506026 0.694298 0.266060 0.053 Uiso 1 1 calc R U . . .
C58 C 1.2304(2) 0.8203(2) 1.14976(19) 0.0447(6) Uani 1 1 d . . . . .
H58A H 1.166901 0.759744 1.107299 0.067 Uiso 1 1 calc R U . . .
H58B H 1.229735 0.828547 1.207949 0.067 Uiso 1 1 calc R U . . .
H58C H 1.300713 0.818331 1.155867 0.067 Uiso 1 1 calc R U . . .
C48 C 1.0723(2) 0.2938(2) 1.04357(17) 0.0396(6) Uani 1 1 d . . . . .
H48A H 1.039821 0.229226 1.001977 0.059 Uiso 1 1 calc R U . . .
H48B H 1.035542 0.331448 1.014617 0.059 Uiso 1 1 calc R U . . .
H48C H 1.061204 0.288225 1.096819 0.059 Uiso 1 1 calc R U . . .
H40 H 1.103(2) 0.3917(18) 0.5950(17) 0.029(6) Uiso 1 1 d . . . . .
H44 H 1.375(2) 0.430(2) 0.9084(18) 0.036(8) Uiso 1 1 d . . . . .
H1 H 0.139(2) 0.0774(18) 0.0725(16) 0.023(6) Uiso 1 1 d . . . . .
H15 H 0.122(2) 0.551(2) 0.0918(18) 0.036(7) Uiso 1 1 d . . . . .
H7 H 0.438(2) 0.2932(18) 0.3828(17) 0.024(6) Uiso 1 1 d . . . . .
H11 H 0.395(2) 0.6064(18) 0.4127(17) 0.027(6) Uiso 1 1 d . . . . .
H36 H 1.074(2) 0.7150(18) 0.6123(17) 0.027(6) Uiso 1 1 d . . . . .
H27 H 0.330(2) 0.1629(19) 0.0028(18) 0.031(7) Uiso 1 1 d . . . . .
H32 H 1.362(2) 0.9399(19) 0.9210(17) 0.030(7) Uiso 1 1 d . . . . .
H56 H 1.160(2) 0.871(2) 0.9774(18) 0.034(7) Uiso 1 1 d . . . . .
H59 H 0.6351(16) 0.3777(19) 0.4469(15) 0.044(8) Uiso 1 1 d D . . . .
H17 H 0.355(2) 0.637(2) 0.072(2) 0.043(8) Uiso 1 1 d . . . . .
H60A H 0.775(3) 0.5448(14) 0.498(3) 0.050(12) Uiso 0.75 1 d D . P A 1
H62 H 0.6082(17) 0.690(2) 0.4786(16) 0.058(9) Uiso 1 1 d D . . . .
H60 H 0.8714(17) 0.628(2) 0.5472(17) 0.055(9) Uiso 1 1 d D . . . .
H62A H 0.713(3) 0.685(3) 0.518(3) 0.048(12) Uiso 0.75 1 d D . P B 1
H59A H 0.738(3) 0.372(3) 0.485(3) 0.055(13) Uiso 0.75 1 d D . P C 1
H61 H 0.8934(17) 0.320(2) 0.5280(17) 0.061(10) Uiso 1 1 d D . . . .
O3 O 0.7080(6) 0.1025(5) 0.4978(6) 0.0497(16) Uani 0.375 1 d . . P D 1
C15 C 0.8184(4) -0.0621(5) 0.4635(4) 0.0768(15) Uani 0.75 1 d . . P D 1
H15A H 0.900579 -0.031766 0.490499 0.115 Uiso 0.75 1 calc R U P D 1
H15B H 0.788164 -0.063094 0.400905 0.115 Uiso 0.75 1 calc R U P D 1
H15C H 0.791508 -0.128242 0.466806 0.115 Uiso 0.75 1 calc R U P D 1
C11 C 0.7996(6) -0.0167(5) 0.5996(4) 0.0892(17) Uani 0.75 1 d . . P D 1
H11A H 0.762607 -0.084899 0.594918 0.134 Uiso 0.75 1 calc R U P D 1
H11B H 0.768306 0.019552 0.625254 0.134 Uiso 0.75 1 calc R U P D 1
H11C H 0.880305 0.008949 0.638220 0.134 Uiso 0.75 1 calc R U P D 1
C4 C 0.7345(9) 0.0391(8) 0.4587(10) 0.0373(19) Uani 0.375 1 d . U P D 1
H4 H 0.721181 0.027849 0.398182 0.045 Uiso 0.375 1 calc R U P D 1
N2 N 0.7149(9) 0.9992(8) 0.4981(8) 0.036(2) Uani 0.25 1 d . U P E 2
O2 O 0.7933(7) 0.8946(6) 0.5003(7) 0.055(2) Uani 0.25 1 d . . P E 2
C20 C 0.7640(13) 0.9496(13) 0.5360(11) 0.056(3) Uani 0.25 1 d . U P E 2
H20 H 0.779329 0.955490 0.596525 0.067 Uiso 0.25 1 calc R U P E 2
C30 C 0.6864(19) 1.0093(13) 0.4110(13) 0.129(13) Uani 0.25 1 d . . P E 2
H30A H 0.729325 1.076313 0.415425 0.194 Uiso 0.25 1 calc R U P E 2
H30B H 0.605997 0.991872 0.380495 0.194 Uiso 0.25 1 calc R U P E 2
H30C H 0.704236 0.966623 0.377056 0.194 Uiso 0.25 1 calc R U P E 2
C27 C 0.6819(16) 1.0593(12) 0.5517(15) 0.097(7) Uani 0.25 1 d . . P E 2
H27A H 0.601917 1.024378 0.535365 0.145 Uiso 0.25 1 calc R U P E 2
H27B H 0.696249 1.121030 0.538781 0.145 Uiso 0.25 1 calc R U P E 2
H27C H 0.726147 1.071090 0.615595 0.145 Uiso 0.25 1 calc R U P E 2
O3' O 0.7388(7) 0.0990(7) 0.4522(5) 0.072(2) Uani 0.375 1 d . . P D 1
C4' C 0.7451(9) 0.0657(14) 0.5113(11) 0.061(3) Uani 0.375 1 d . . P D 1
H4' H 0.726728 0.086938 0.556369 0.073 Uiso 0.375 1 calc R U P D 1
H62B H 0.715(7) 0.763(8) 0.502(10) 0.073 Uiso 0.25 1 d D U P F 2
H61A H 0.789(3) 0.238(2) 0.488(3) 0.067(15) Uiso 0.75 1 d D . P G 1
H60B H 0.774(7) 0.645(8) 0.520(6) 0.081 Uiso 0.25 1 d D U P H 2
H59B H 0.727(7) 0.4700(15) 0.501(6) 0.081 Uiso 0.25 1 d D U P I 2
H61B H 0.790(6) 0.326(7) 0.496(6) 0.081 Uiso 0.25 1 d D U P J 2
N5 N 0.7814(4) -0.0072(3) 0.5115(3) 0.0600(11) Uani 0.75 1 d . . P D 1
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'
S S 0.1246 0.1234 '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
H59 O59 H59A 107(3) . . ?
H59 O59 H59B 110(5) . . ?
H60A O60 H60 103(3) . . ?
H60 O60 H60B 106(4) . . ?
H61 O61 H61A 108(3) . . ?
H61 O61 H61B 105(5) . . ?
H62 O62 H62A 108(3) . . ?
H62 O62 H62B 99(7) . . ?
C45 N46 H46 117.9 . . ?
C45 N46 C47 124.16(17) . . ?
C47 N46 H46 117.9 . . ?
C42 N43 N44 120.00(17) . . ?
C12 N11 H11 109.8(16) . . ?
C10 N11 C12 113.02(16) . . ?
C10 N11 H11 104.5(16) . . ?
C6 N7 H7 111.4(16) . . ?
C8 N7 C6 113.22(16) . . ?
C8 N7 H7 105.3(16) . . ?
N14 N15 H15 125.7(18) . . ?
C16 N15 N14 116.52(17) . . ?
C16 N15 H15 117.5(18) . . ?
C5 N4 N1 118.16(18) . . ?
N33 N32 H32 124.0(17) . . ?
C31 N32 N33 117.64(18) . . ?
C31 N32 H32 118.1(17) . . ?
C13 N14 N15 119.85(18) . . ?
N4 N1 H1 123.4(17) . . ?
C2 N1 N4 118.13(18) . . ?
C2 N1 H1 117.7(17) . . ?
C16 N17 C18 125.09(18) . . ?
C16 N17 H17 117.8(19) . . ?
C18 N17 H17 116.5(19) . . ?
C35 N36 H36 108.6(17) . . ?
C37 N36 C35 114.19(16) . . ?
C37 N36 H36 106.5(16) . . ?
C39 N40 C41 114.35(15) . . ?
C39 N40 H40 104.7(17) . . ?
C41 N40 H40 110.2(16) . . ?
C34 N33 N32 118.89(18) . . ?
C2 N27 C28 123.70(18) . . ?
C2 N27 H27 118.8(16) . . ?
C28 N27 H27 117.5(16) . . ?
N43 N44 H44 124.3(19) . . ?
C45 N44 N43 116.71(17) . . ?
C45 N44 H44 117(2) . . ?
C31 N56 C57 124.56(18) . . ?
C31 N56 H56 115.2(17) . . ?
C57 N56 H56 120.3(17) . . ?
N43 C42 C41 116.08(18) . . ?
N43 C42 C50 124.94(18) . . ?
C50 C42 C41 118.98(17) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C37 C38 C39 109.94(16) . . ?
N14 C13 C21 124.97(18) . . ?
N14 C13 C12 116.16(18) . . ?
C21 C13 C12 118.78(17) . . ?
N7 C6 C5 110.61(16) . . ?
N7 C6 C24 107.45(16) . . ?
N7 C6 C25 109.25(17) . . ?
C24 C6 C5 108.56(17) . . ?
C25 C6 C5 111.29(16) . . ?
C25 C6 C24 109.60(17) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
C8 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
C8 C9 C10 108.61(16) . . ?
N36 C35 C34 111.52(16) . . ?
N36 C35 C53 108.81(18) . . ?
N36 C35 C54 107.74(17) . . ?
C53 C35 C34 111.41(17) . . ?
C53 C35 C54 109.30(18) . . ?
C54 C35 C34 107.97(18) . . ?
N4 C5 C6 117.46(18) . . ?
N4 C5 C26 124.21(18) . . ?
C26 C5 C6 118.33(17) . . ?
N1 C2 S1 120.01(16) . . ?
N27 C2 S1 123.31(16) . . ?
N27 C2 N1 116.67(18) . . ?
N40 C39 C38 112.70(16) . . ?
N40 C39 H39A 109.1 . . ?
N40 C39 H39B 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
N33 C34 C35 117.05(18) . . ?
N33 C34 C55 124.15(18) . . ?
C55 C34 C35 118.80(17) . . ?
N40 C41 C42 111.18(17) . . ?
N40 C41 C51 109.42(17) . . ?
N40 C41 C52 107.15(16) . . ?
C42 C41 C51 110.90(16) . . ?
C42 C41 C52 109.11(17) . . ?
C52 C41 C51 108.97(18) . . ?
N36 C37 C38 112.44(16) . . ?
N36 C37 H37A 109.1 . . ?
N36 C37 H37B 109.1 . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
N46 C45 S49 122.84(15) . . ?
N46 C45 N44 116.45(18) . . ?
N44 C45 S49 120.71(16) . . ?
N32 C31 S30 120.06(16) . . ?
N56 C31 S30 123.90(16) . . ?
N56 C31 N32 116.04(18) . . ?
N15 C16 S20 120.31(16) . . ?
N17 C16 S20 123.65(16) . . ?
N17 C16 N15 116.03(18) . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N11 C12 C13 109.86(17) . . ?
N11 C12 C22 107.42(16) . . ?
N11 C12 C23 109.01(18) . . ?
C13 C12 C22 109.97(18) . . ?
C13 C12 C23 111.50(17) . . ?
C23 C12 C22 109.0(2) . . ?
N27 C28 H28A 109.6 . . ?
N27 C28 H28B 109.6 . . ?
N27 C28 C29 110.48(18) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C34 C55 H55A 109.5 . . ?
C34 C55 H55B 109.5 . . ?
C34 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C42 C50 H50A 109.5 . . ?
C42 C50 H50B 109.5 . . ?
C42 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C6 C24 H24A 109.5 . . ?
C6 C24 H24B 109.5 . . ?
C6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N17 C18 H18A 109.3 . . ?
N17 C18 H18B 109.3 . . ?
N17 C18 C19 111.46(19) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
N46 C47 H47A 109.8 . . ?
N46 C47 H47B 109.8 . . ?
N46 C47 C48 109.22(18) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
C6 C25 H25A 109.5 . . ?
C6 C25 H25B 109.5 . . ?
C6 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N11 C10 C9 113.81(16) . . ?
N11 C10 H10A 108.8 . . ?
N11 C10 H10B 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N7 C8 C9 113.08(17) . . ?
N7 C8 H8A 109.0 . . ?
N7 C8 H8B 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C35 C53 H53A 109.5 . . ?
C35 C53 H53B 109.5 . . ?
C35 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N56 C57 H57A 109.1 . . ?
N56 C57 H57B 109.1 . . ?
N56 C57 C58 112.5(2) . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 H57A 109.1 . . ?
C58 C57 H57B 109.1 . . ?
C5 C26 H26A 109.5 . . ?
C5 C26 H26B 109.5 . . ?
C5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C35 C54 H54A 109.5 . . ?
C35 C54 H54B 109.5 . . ?
C35 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C41 C52 H52A 109.5 . . ?
C41 C52 H52B 109.5 . . ?
C41 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C22 H22A 109.5 . . ?
C12 C22 H22B 109.5 . . ?
C12 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 C23 H23A 109.5 . . ?
C12 C23 H23B 109.5 . . ?
C12 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
O3 C4 H4 122.2 . . ?
O3 C4 N5 115.7(14) . . ?
N5 C4 H4 122.2 . . ?
C20 N2 C30 130.0(17) . . ?
C20 N2 C27 118.4(14) . . ?
C30 N2 C27 111.6(18) . . ?
N2 C20 H20 116.9 . . ?
O2 C20 N2 126.2(16) . . ?
O2 C20 H20 116.9 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3' C4' H4' 121.9 . . ?
O3' C4' N5 116(2) . . ?
N5 C4' H4' 121.9 . . ?
C11 N5 C15 115.3(5) . . ?
C4 N5 C15 108.6(7) . . ?
C4 N5 C11 136.1(7) . . ?
C4 N5 C4' 36.5(6) . . ?
C4' N5 C15 143.4(8) . . ?
C4' N5 C11 100.6(8) . . ?
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
S1 C2 1.684(2) . ?
S30 C31 1.688(2) . ?
S20 C16 1.689(2) . ?
S49 C45 1.683(2) . ?
O59 H59 0.845(17) . ?
O59 H59A 0.860(18) . ?
O59 H59B 0.87(2) . ?
O60 H60A 0.858(18) . ?
O60 H60 0.855(17) . ?
O60 H60B 0.896(19) . ?
O61 H61 0.855(17) . ?
O61 H61A 0.854(19) . ?
O61 H61B 0.89(2) . ?
O62 H62 0.869(17) . ?
O62 H62A 0.858(18) . ?
O62 H62B 0.94(10) . ?
N46 H46 0.8600 . ?
N46 C45 1.321(3) . ?
N46 C47 1.460(3) . ?
N43 N44 1.383(2) . ?
N43 C42 1.278(3) . ?
N11 C12 1.486(3) . ?
N11 C10 1.470(3) . ?
N11 H11 0.90(3) . ?
N7 C6 1.486(3) . ?
N7 C8 1.462(3) . ?
N7 H7 0.87(2) . ?
N15 N14 1.385(2) . ?
N15 C16 1.363(3) . ?
N15 H15 0.85(3) . ?
N4 N1 1.385(2) . ?
N4 C5 1.278(3) . ?
N32 N33 1.382(2) . ?
N32 C31 1.361(3) . ?
N32 H32 0.85(3) . ?
N14 C13 1.275(3) . ?
N1 C2 1.362(3) . ?
N1 H1 0.83(2) . ?
N17 C16 1.323(3) . ?
N17 C18 1.459(3) . ?
N17 H17 0.84(3) . ?
N36 C35 1.485(3) . ?
N36 C37 1.471(3) . ?
N36 H36 0.87(3) . ?
N40 C39 1.468(3) . ?
N40 C41 1.488(3) . ?
N40 H40 0.88(3) . ?
N33 C34 1.277(3) . ?
N27 C2 1.325(3) . ?
N27 C28 1.458(3) . ?
N27 H27 0.89(3) . ?
N44 C45 1.367(3) . ?
N44 H44 0.81(3) . ?
N56 C31 1.327(3) . ?
N56 C57 1.457(3) . ?
N56 H56 0.87(3) . ?
C42 C41 1.529(3) . ?
C42 C50 1.505(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.520(3) . ?
C38 C37 1.515(3) . ?
C13 C21 1.503(3) . ?
C13 C12 1.531(3) . ?
C6 C5 1.536(3) . ?
C6 C24 1.533(3) . ?
C6 C25 1.526(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.512(3) . ?
C9 C8 1.509(3) . ?
C35 C34 1.533(3) . ?
C35 C53 1.525(3) . ?
C35 C54 1.531(3) . ?
C5 C26 1.503(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C34 C55 1.500(3) . ?
C41 C51 1.535(3) . ?
C41 C52 1.534(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C12 C22 1.534(3) . ?
C12 C23 1.532(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.509(3) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.497(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.504(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.503(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
O3 C4 1.324(13) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 N5 1.425(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 N5 1.423(7) . ?
C4 H4 0.9300 . ?
C4 N5 1.324(11) . ?
N2 C20 1.27(2) . ?
N2 C30 1.39(2) . ?
N2 C27 1.493(18) . ?
O2 C20 1.229(17) . ?
C20 H20 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O3' C4' 1.149(16) . ?
C4' H4' 0.9300 . ?
C4' N5 1.37(2) . ?
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
N40 H40 O60 0.88(3) 2.43(3) 3.299(2) 169(2) 2_766 yes
N44 H44 S49 0.81(3) 2.59(3) 3.397(2) 175(3) 2_867 yes
N1 H1 S1 0.83(2) 2.76(3) 3.588(2) 175(2) 2 yes
N15 H15 S20 0.85(3) 2.52(3) 3.3759(19) 179(3) 2_565 yes
N7 H7 O62 0.87(2) 2.56(3) 3.404(3) 165(2) 2_666 yes
N11 H11 O59 0.90(3) 2.42(3) 3.305(2) 167(2) 2_666 yes
N36 H36 O61 0.87(3) 2.47(3) 3.299(3) 161(2) 2_766 yes
N32 H32 S30 0.85(3) 2.66(3) 3.510(2) 177(2) 2_877 yes
N56 H56 N33 0.87(3) 2.14(3) 2.587(2) 111(2) . yes
O59 H59 N7 0.845(17) 1.999(17) 2.843(2) 176(3) . yes
O60 H60A O59 0.858(18) 1.953(19) 2.809(3) 175(4) . yes
O62 H62 N11 0.869(17) 2.054(18) 2.915(2) 171(3) . yes
O60 H60 N36 0.855(17) 2.025(17) 2.872(2) 171(3) . yes
O62 H62A O60 0.858(18) 2.082(19) 2.940(3) 179(4) . yes
O59 H59A O61 0.860(18) 2.022(18) 2.880(3) 175(4) . yes
O61 H61 N40 0.855(17) 2.045(18) 2.895(2) 172(3) . yes
O62 H62B O2 0.94(10) 1.92(10) 2.792(9) 153(13) . yes
O61 H61A O3 0.854(19) 2.03(2) 2.886(8) 175(5) . yes
O61 H61A O3' 0.854(19) 1.91(3) 2.661(10) 146(5) . yes
O60 H60B O62 0.896(19) 2.06(2) 2.940(3) 167(7) . yes
O59 H59B O60 0.87(2) 1.96(3) 2.809(3) 164(11) . yes
O61 H61B O59 0.89(2) 2.02(3) 2.880(3) 164(10) . 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
N43 N44 C45 S49 -178.47(15) . . . . ?
N43 N44 C45 N46 2.5(3) . . . . ?
N43 C42 C41 N40 125.08(19) . . . . ?
N43 C42 C41 C51 3.1(3) . . . . ?
N43 C42 C41 C52 -117.0(2) . . . . ?
N7 C6 C5 N4 125.6(2) . . . . ?
N7 C6 C5 C26 -54.5(3) . . . . ?
N15 N14 C13 C21 1.9(3) . . . . ?
N15 N14 C13 C12 178.60(18) . . . . ?
N4 N1 C2 S1 177.66(15) . . . . ?
N4 N1 C2 N27 -2.7(3) . . . . ?
N32 N33 C34 C35 -178.84(17) . . . . ?
N32 N33 C34 C55 0.6(3) . . . . ?
N14 N15 C16 S20 -173.93(15) . . . . ?
N14 N15 C16 N17 6.9(3) . . . . ?
N14 C13 C12 N11 -115.4(2) . . . . ?
N14 C13 C12 C22 126.6(2) . . . . ?
N14 C13 C12 C23 5.6(3) . . . . ?
N1 N4 C5 C6 178.82(17) . . . . ?
N1 N4 C5 C26 -1.1(3) . . . . ?
N36 C35 C34 N33 -125.5(2) . . . . ?
N36 C35 C34 C55 55.0(3) . . . . ?
N33 N32 C31 S30 173.82(15) . . . . ?
N33 N32 C31 N56 -6.0(3) . . . . ?
N44 N43 C42 C41 178.81(17) . . . . ?
N44 N43 C42 C50 -1.2(3) . . . . ?
C42 N43 N44 C45 175.88(19) . . . . ?
C6 N7 C8 C9 -175.88(18) . . . . ?
C35 N36 C37 C38 172.65(17) . . . . ?
C5 N4 N1 C2 177.08(19) . . . . ?
C2 N27 C28 C29 -178.0(2) . . . . ?
C39 N40 C41 C42 -49.2(2) . . . . ?
C39 N40 C41 C51 73.6(2) . . . . ?
C39 N40 C41 C52 -168.36(17) . . . . ?
C39 C38 C37 N36 -178.35(18) . . . . ?
C41 N40 C39 C38 -169.52(17) . . . . ?
C37 N36 C35 C34 51.0(2) . . . . ?
C37 N36 C35 C53 -72.3(2) . . . . ?
C37 N36 C35 C54 169.30(18) . . . . ?
C37 C38 C39 N40 178.95(18) . . . . ?
C45 N46 C47 C48 179.3(2) . . . . ?
C31 N32 N33 C34 -173.68(19) . . . . ?
C31 N56 C57 C58 -86.1(3) . . . . ?
C16 N15 N14 C13 -177.7(2) . . . . ?
C16 N17 C18 C19 86.7(3) . . . . ?
C21 C13 C12 N11 61.5(2) . . . . ?
C21 C13 C12 C22 -56.5(3) . . . . ?
C21 C13 C12 C23 -177.5(2) . . . . ?
C12 N11 C10 C9 173.29(18) . . . . ?
C28 N27 C2 S1 1.6(3) . . . . ?
C28 N27 C2 N1 -178.0(2) . . . . ?
C50 C42 C41 N40 -54.9(2) . . . . ?
C50 C42 C41 C51 -176.93(19) . . . . ?
C50 C42 C41 C52 63.0(2) . . . . ?
C24 C6 C5 N4 -116.7(2) . . . . ?
C24 C6 C5 C26 63.2(2) . . . . ?
C18 N17 C16 S20 6.1(3) . . . . ?
C18 N17 C16 N15 -174.8(2) . . . . ?
C47 N46 C45 S49 0.6(3) . . . . ?
C47 N46 C45 N44 179.6(2) . . . . ?
C25 C6 C5 N4 4.0(3) . . . . ?
C25 C6 C5 C26 -176.1(2) . . . . ?
C10 N11 C12 C13 45.1(2) . . . . ?
C10 N11 C12 C22 164.67(19) . . . . ?
C10 N11 C12 C23 -77.4(2) . . . . ?
C10 C9 C8 N7 178.26(19) . . . . ?
C8 N7 C6 C5 -51.2(2) . . . . ?
C8 N7 C6 C24 -169.54(18) . . . . ?
C8 N7 C6 C25 71.6(2) . . . . ?
C8 C9 C10 N11 179.34(19) . . . . ?
C53 C35 C34 N33 -3.7(3) . . . . ?
C53 C35 C34 C55 176.82(19) . . . . ?
C57 N56 C31 S30 0.9(3) . . . . ?
C57 N56 C31 N32 -179.2(2) . . . . ?
C54 C35 C34 N33 116.3(2) . . . . ?
C54 C35 C34 C55 -63.2(2) . . . . ?
O3 C4 N5 C15 -172.4(7) . . . . ?
O3 C4 N5 C11 9.7(14) . . . . ?
O3 C4 N5 C4' -6.4(9) . . . . ?
C30 N2 C20 O2 -3(3) . . . . ?
C27 N2 C20 O2 177.7(14) . . . . ?
O3' C4' N5 C15 0.8(17) . . . . ?
O3' C4' N5 C11 169.5(9) . . . . ?
O3' C4' N5 C4 -21.8(10) . . . . ?
