#------------------------------------------------------------------------------
#$Date: 2021-04-09 07:55:09 +0300 (Fri, 09 Apr 2021) $
#$Revision: 264001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022349.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022349
loop_
_publ_author_name
'Budow-Busse, Simone'
'Chai, Yingying'
'M\"uller, Sebastian Lars'
'Daniliuc, Constantin'
'Seela, Frank'
_publ_section_title
;
The \a-D-anomer of 2'-deoxycytidine: crystal structure,
nucleoside conformation and Hirshfeld surface analysis
;
_journal_coeditor_code VP3014
_journal_issue 5
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229621003430
_journal_volume 77
_journal_year 2021
_chemical_absolute_configuration ad
_chemical_formula_iupac 'C9 H13 N3 O4'
_chemical_formula_moiety 'C9 H13 N3 O4'
_chemical_formula_sum 'C9 H13 N3 O4'
_chemical_formula_weight 227.22
_chemical_name_systematic
;
2'-Deoxycytidine
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 19
_space_group_name_Hall 'P 2ac 2ab'
_space_group_name_H-M_alt 'P 21 21 21'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_audit_creation_method 'APEX3 v2016.1-0'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.8378(4)
_cell_length_b 11.4334(7)
_cell_length_c 12.7595(8)
_cell_measurement_reflns_used 9144
_cell_measurement_temperature 100.(2)
_cell_measurement_theta_max 66.8644
_cell_measurement_theta_min 5.1945
_cell_volume 997.53(11)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
APEX3 (Bruker, 2016)
;
_computing_publication_material
;
APEX3 (Bruker, 2016) and
XP (Bruker, 1998)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type 'Bruker APEXII Kappa CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_reflns_av_R_equivalents 0.0365
_diffrn_reflns_av_unetI/netI 0.0210
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 11824
_diffrn_reflns_theta_full 66.86
_diffrn_reflns_theta_max 66.86
_diffrn_reflns_theta_min 5.19
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 1.024
_exptl_absorpt_correction_T_max 0.85
_exptl_absorpt_correction_T_min 0.75
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.513
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_F_000 480
_exptl_crystal_size_max 0.22
_exptl_crystal_size_mid 0.18
_exptl_crystal_size_min 0.16
_refine_diff_density_max 0.119
_refine_diff_density_min -0.180
_refine_ls_abs_structure_details
;
Flack x determined using 684 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.04(9)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.124
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 161
_refine_ls_number_reflns 1768
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.124
_refine_ls_R_factor_all 0.0257
_refine_ls_R_factor_gt 0.0248
_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/[\s^2^(Fo^2^)+(0.0234P)^2^+0.3118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0601
_refine_ls_wR_factor_ref 0.0609
_reflns_number_gt 1719
_reflns_number_total 1768
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vp3014sup1.cif
_cod_data_source_block I
_cod_database_code 2022349
_shelx_hkl_file
;
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3 0 0 1.50 1.50
3 0 0 0.50 0.90
4 0 0 764.52 29.40
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-5 0 0 -2.50 2.60
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2 -3 0 244.68 10.70
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5 -4 0 12.40 2.10
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5 -4 0 12.80 2.70
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-6 4 0 17.20 3.30
6 -4 0 14.60 1.90
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6 -4 0 20.00 3.10
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1 -5 0 2369.36 90.89
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0 -6 0 576.84 23.50
0 -6 0 590.14 22.60
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1 -6 0 1480.05 53.79
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-1 -6 0 1379.06 53.79
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1 -6 0 1454.25 57.89
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2 -6 0 37.90 2.40
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2 -6 0 40.70 3.10
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3 -6 0 83.69 4.20
3 -6 0 91.69 5.60
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1 7 0 97.19 5.60
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1 -7 0 104.49 5.80
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1 -7 0 108.69 5.00
2 -7 0 9.00 1.60
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2 7 0 10.80 1.90
3 -7 0 94.19 6.50
3 7 0 100.09 6.10
3 -7 0 101.19 5.10
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3 7 0 100.09 5.40
-3 7 0 96.99 8.30
-3 -7 0 92.29 6.10
3 -7 0 95.89 4.60
4 7 0 11.00 2.50
-4 7 0 8.70 3.30
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4 -7 0 10.20 1.70
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-4 -7 0 10.00 4.40
4 -7 0 7.80 1.40
-4 -7 0 7.00 1.60
-5 7 0 427.16 22.10
5 7 0 438.56 19.40
5 -7 0 443.96 17.80
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5 -7 0 431.86 17.80
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6 -7 0 36.30 2.60
6 -7 0 35.40 2.70
6 7 0 29.50 3.40
-6 -7 0 36.90 5.50
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7 7 0 71.69 4.50
0 -8 0 1.40 0.70
0 -8 0 2.60 1.40
0 -8 0 0.30 0.60
0 8 0 -0.20 1.00
0 8 0 1.10 1.90
-1 8 0 22.40 2.70
-1 -8 0 17.60 1.80
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3 -2 -9 16.90 2.40
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4 -2 9 130.99 7.60
4 -2 9 135.39 8.70
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-4 -2 9 137.39 8.40
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4 -2 -9 137.59 6.70
4 -2 -9 144.69 6.90
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5 -2 -9 10.90 1.70
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0 3 -9 27.90 3.60
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0 -3 9 30.00 4.30
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0 -3 9 32.30 4.40
0 -3 -9 32.80 2.70
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1 -3 9 49.99 4.90
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1 -3 9 52.49 5.30
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1 -3 -9 45.30 3.30
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1 -3 -9 46.10 2.90
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2 -3 9 137.19 7.80
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2 -3 -9 144.09 6.70
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2 -3 -9 145.89 7.20
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3 -3 -9 128.09 6.30
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0 -4 -9 49.40 3.40
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1 -4 9 37.00 4.80
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1 -4 9 38.30 5.00
1 -4 9 40.20 3.70
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1 -4 -9 35.30 2.80
1 -4 -9 35.10 2.40
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2 -4 9 23.40 3.80
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2 -4 -9 23.90 2.10
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2 -4 -9 25.00 2.40
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3 -4 9 40.60 3.90
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3 -4 -9 38.50 2.80
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4 -4 9 35.70 3.70
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4 -4 -9 34.80 2.80
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5 -4 9 141.99 7.50
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5 -4 -9 145.69 6.70
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1 -5 9 164.28 10.10
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1 -5 9 169.78 9.20
1 -5 9 169.68 10.40
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1 -5 -9 182.58 7.80
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3 -5 9 22.20 3.50
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1 -5 -12 37.40 2.80
-1 -5 12 37.70 4.50
-1 5 -12 37.10 3.20
-1 5 -12 35.30 3.40
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2 -5 12 48.90 4.60
2 5 -12 52.09 3.40
2 -5 12 49.70 4.60
-2 -5 -12 50.49 3.10
-2 -5 -12 46.80 4.20
-2 5 -12 48.90 4.40
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-2 5 -12 56.89 3.70
-2 5 -12 46.90 4.80
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2 -5 -12 49.99 3.30
2 -5 -12 52.89 3.20
-2 -5 12 49.70 4.70
-3 -5 -12 79.09 4.80
-3 -5 -12 76.09 3.90
3 -5 12 71.99 5.30
3 -5 12 70.59 5.70
-3 5 -12 77.89 6.00
-3 -5 12 78.69 5.50
3 -5 -12 82.69 4.00
-3 -5 12 74.49 5.60
-3 5 -12 77.39 5.30
-3 -5 12 65.39 5.20
-4 -5 -12 55.39 3.70
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-4 -5 12 37.20 3.60
0 -6 12 37.80 4.00
0 6 -12 42.90 3.60
0 -6 -12 37.80 2.80
0 -6 12 31.30 4.10
0 -6 -12 39.20 2.80
0 -6 12 38.00 4.20
1 -6 12 84.69 5.90
1 -6 12 69.19 5.60
1 -6 12 73.39 4.80
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1 6 -12 73.59 4.80
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1 -6 -12 77.29 4.10
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2 6 -12 53.59 3.40
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2 -6 12 52.69 4.50
2 -6 12 51.49 5.20
2 -6 12 50.89 3.70
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2 -6 -12 53.59 3.30
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2 -6 -12 52.89 3.10
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-3 -6 -12 34.20 2.30
3 -6 12 41.80 3.40
-3 -6 12 34.70 3.50
-3 6 -12 39.40 3.10
3 -6 -12 32.60 2.20
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-3 6 -12 30.00 3.30
0 7 -12 7.00 1.60
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0 -7 12 3.30 2.60
0 -7 -12 6.20 1.30
0 -7 12 2.70 1.80
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1 7 -12 20.50 2.30
1 -7 12 12.40 2.30
1 -7 12 5.00 2.60
1 -7 12 15.00 2.50
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-1 7 -12 8.80 1.70
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2 7 -12 16.90 1.80
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2 -7 12 10.20 2.50
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1 8 -12 38.10 2.60
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0 0 -13 -0.10 1.00
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1 0 -13 117.39 5.80
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1 0 -13 124.49 6.50
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2 0 -13 64.09 3.80
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0 -1 -13 0.60 1.10
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0 1 -13 -0.40 1.30
0 1 13 1.50 1.70
0 -1 -13 1.20 1.70
0 -1 13 -2.50 1.90
0 -1 -13 -0.30 1.00
0 1 -13 0.20 1.00
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1 1 -13 4.70 1.20
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1 -1 13 3.50 2.40
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1 1 -13 8.30 1.70
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1 -1 -13 6.00 1.50
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1 -1 -13 4.50 1.90
-1 1 -13 9.20 2.00
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1 -1 -13 4.50 1.40
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-2 -1 -13 191.18 9.50
-2 -1 -13 188.38 9.10
2 -1 13 196.78 10.40
2 1 -13 193.28 8.30
2 -1 13 185.88 10.40
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2 -1 -13 204.58 8.80
-2 1 -13 189.18 9.60
2 -1 -13 196.88 8.90
-2 1 -13 195.38 9.40
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-3 -1 -13 112.29 5.90
-3 -1 -13 109.09 6.20
3 -1 13 109.89 6.90
-3 1 13 110.29 7.40
-3 -1 13 111.49 7.00
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-3 1 -13 103.79 5.80
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3 -1 -13 115.99 5.50
-3 1 -13 115.49 6.40
-4 -1 -13 16.20 2.30
4 -1 13 15.40 2.40
-4 1 -13 10.40 1.80
4 -1 -13 20.00 2.30
4 -1 -13 14.80 1.30
0 2 -13 657.03 26.20
0 -2 13 641.94 27.70
0 -2 13 646.54 28.30
0 -2 -13 624.44 25.70
0 -2 -13 676.93 25.70
0 -2 -13 645.24 26.10
-1 -2 -13 283.17 12.40
1 2 -13 275.87 12.30
1 -2 13 295.37 13.80
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1 -2 13 261.27 13.90
-1 -2 -13 279.87 11.70
-1 -2 -13 259.67 11.80
-1 -2 13 284.97 14.80
-1 -2 13 296.37 14.00
1 -2 -13 292.97 12.20
1 -2 -13 270.57 12.20
1 -2 -13 286.27 12.50
-1 2 -13 291.27 12.70
2 -2 13 40.90 4.60
-2 -2 -13 45.40 3.50
-2 -2 -13 47.90 2.90
2 2 -13 46.80 3.80
2 -2 13 49.80 4.50
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2 -2 -13 43.30 3.00
-2 -2 13 53.29 5.10
2 -2 -13 46.50 3.20
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4 -2 -13 57.09 3.00
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0 -3 -13 18.60 1.90
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0 -3 -13 14.50 2.30
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-1 -3 -13 249.48 11.10
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1 -3 -13 225.88 10.60
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1 -3 -13 246.88 10.60
1 -3 -13 256.27 10.60
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2 -3 13 178.68 10.20
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2 -3 -13 195.58 8.70
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-2 3 -13 192.88 9.10
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2 -3 -13 211.48 8.80
-2 -3 13 172.78 10.40
-3 -3 -13 13.30 1.80
3 -3 13 16.90 2.40
-3 -3 -13 8.70 1.70
3 -3 13 11.10 2.30
3 -3 -13 18.70 1.70
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0 -4 13 205.38 10.70
0 -4 13 190.88 10.80
0 4 -13 203.48 9.50
0 -4 -13 196.78 9.40
0 -4 -13 218.28 9.10
0 -4 -13 203.38 9.10
1 4 -13 201.98 9.80
1 -4 13 223.28 11.60
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1 -4 13 215.78 11.60
1 -4 -13 211.28 9.40
1 -4 -13 222.58 9.50
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2 -4 13 30.30 3.50
2 -4 13 26.50 3.30
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2 -4 -13 29.20 2.40
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1 -5 -13 40.90 2.80
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1 -5 -13 43.40 2.80
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2 -5 13 6.40 1.60
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2 -5 13 14.50 2.70
2 5 -13 5.30 1.50
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2 -5 -13 11.90 1.60
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0 6 -13 3.10 1.60
0 -6 -13 5.50 1.30
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0 -6 -13 6.80 1.30
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1 -6 13 95.89 5.80
-1 -6 -13 97.89 4.50
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1 -6 -13 91.99 4.30
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1 0 -14 105.19 5.30
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0 -1 -14 35.20 2.50
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1 1 -14 33.00 2.70
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1 -1 -14 31.80 2.20
-1 1 -14 30.40 2.70
1 -1 -14 28.50 2.60
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2 -1 -14 0.10 0.90
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1 -5 14 28.70 3.00
1 -5 -14 31.00 2.20
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0 0 -15 -0.90 0.80
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0 1 -15 2.90 1.10
0 -1 15 4.20 1.50
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0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 7053
_shelx_res_file
;
dan9284.res created by SHELXL-2014/7
TITL dan9284.res in P2(1)2(1)2(1)
CELL 1.54178 6.8378 11.4334 12.7595 90.000 90.000 90.000
ZERR 4.000 0.0004 0.0007 0.0008 0.000 0.000 0.000
LATT -1
SYMM 1/2-X, -Y, 1/2+Z
SYMM -X, 1/2+Y, 1/2-Z
SYMM 1/2+X, 1/2-Y, -Z
SFAC C H N O
UNIT 36 52 12 16
SIZE 0.160 0.180 0.220
TEMP -173.160
ACTA
CONF
L.S. 20
BOND $H
FMAP 2
PLAN 10
EQIV $1 x+1/2, -y+3/2, -z+1
HTAB N4 O3'_$1
EQIV $2 -x+2, y+1/2, -z+1/2
HTAB N4 O2_$2
EQIV $3 -x+2, y-1/2, -z+1/2
HTAB C1' N3_$3
EQIV $4 -x+1, y-1/2, -z+1/2
HTAB C3' N3_$4
EQIV $6 -x+1, y+1/2, -z+1/2
HTAB O3' O5'_$6
HTAB O5' O2_$3
OMIT 1 0 2
OMIT -4 11 5
WGHT 0.023400 0.311800
FVAR 0.82934
N1 3 0.836342 0.566819 0.363537 11.00000 0.01565 0.01153 =
0.01524 0.00039 0.00083 -0.00069
N3 3 0.915127 0.759604 0.309902 11.00000 0.01663 0.01294 =
0.01537 -0.00030 -0.00022 -0.00076
N4 3 0.860240 0.913537 0.420758 11.00000 0.02619 0.01291 =
0.01473 -0.00082 0.00155 -0.00165
H4A 2 0.851002 0.940773 0.483584 11.00000 0.02462
H4B 2 0.912421 0.959915 0.368133 11.00000 0.04052
O2 4 0.963168 0.603595 0.201855 11.00000 0.02106 0.01460 =
0.01488 -0.00163 0.00397 -0.00017
C2 1 0.907844 0.643918 0.288279 11.00000 0.01239 0.01441 =
0.01498 0.00274 0.00027 -0.00068
C4 1 0.859572 0.798043 0.404306 11.00000 0.01310 0.01394 =
0.01572 -0.00008 -0.00145 0.00008
C5 1 0.800377 0.720358 0.485170 11.00000 0.01866 0.01619 =
0.01291 -0.00095 0.00010 -0.00009
AFIX 43
H5A 2 0.770221 0.748004 0.553497 11.00000 -1.20000
AFIX 0
C6 1 0.788707 0.605524 0.460941 11.00000 0.01669 0.01618 =
0.01336 0.00190 0.00075 -0.00034
AFIX 43
H6 2 0.746713 0.551216 0.512601 11.00000 -1.20000
AFIX 0
C1' 1 0.814460 0.441218 0.331817 11.00000 0.01964 0.01096 =
0.01445 0.00083 0.00251 -0.00048
AFIX 13
H1 2 0.940356 0.411741 0.301938 11.00000 -1.20000
AFIX 0
C2' 1 0.650660 0.426077 0.252018 11.00000 0.02062 0.01265 =
0.01297 -0.00099 0.00030 0.00012
AFIX 23
H2A 2 0.677862 0.359885 0.204168 11.00000 -1.20000
H2B 2 0.632023 0.498106 0.210132 11.00000 -1.20000
AFIX 0
C3' 1 0.472521 0.401270 0.320442 11.00000 0.01797 0.01318 =
0.01523 -0.00275 -0.00215 -0.00035
AFIX 13
H3A 2 0.373768 0.352787 0.282307 11.00000 -1.20000
AFIX 0
C4' 1 0.560927 0.334349 0.412426 11.00000 0.01492 0.01273 =
0.01537 -0.00183 0.00176 -0.00106
AFIX 13
H4 2 0.489657 0.355744 0.478122 11.00000 -1.20000
AFIX 0
C5' 1 0.558404 0.202481 0.399461 11.00000 0.01913 0.01382 =
0.01810 -0.00011 0.00391 -0.00066
AFIX 23
H5B 2 0.624226 0.165997 0.460346 11.00000 -1.20000
H5C 2 0.421141 0.174960 0.398492 11.00000 -1.20000
AFIX 0
O3' 4 0.387260 0.507224 0.359785 11.00000 0.02221 0.01423 =
0.01729 0.00039 0.00078 0.00439
H3 2 0.381093 0.559345 0.302875 11.00000 0.05405
O4' 4 0.762298 0.374263 0.420002 11.00000 0.01813 0.01330 =
0.01507 0.00317 -0.00211 -0.00218
O5' 4 0.653659 0.165704 0.305363 11.00000 0.01914 0.01560 =
0.02144 -0.00371 0.00250 -0.00091
H5 2 0.785609 0.166816 0.316049 11.00000 0.04979
HKLF 4
REM dan9284.res in P2(1)2(1)2(1)
REM R1 = 0.0248 for 1719 Fo > 4sig(Fo) and 0.0257 for all 1768 data
REM 161 parameters refined using 0 restraints
END
WGHT 0.0234 0.3116
REM Highest difference peak 0.119, deepest hole -0.180, 1-sigma level 0.040
Q1 1 0.3974 0.2180 0.1691 11.00000 0.05 0.12
Q2 1 1.0103 0.7972 0.3000 11.00000 0.05 0.12
Q3 1 0.4581 0.2555 0.2164 11.00000 0.05 0.11
Q4 1 0.7137 0.7395 0.3008 11.00000 0.05 0.11
Q5 1 0.5325 0.6649 0.4180 11.00000 0.05 0.11
Q6 1 0.6168 0.5973 0.3824 11.00000 0.05 0.11
Q7 1 0.7168 0.4383 0.2938 11.00000 0.05 0.11
Q8 1 0.4530 0.2810 0.1637 11.00000 0.05 0.11
Q9 1 0.7533 0.7635 0.3316 11.00000 0.05 0.11
Q10 1 0.4638 0.4413 0.0985 11.00000 0.05 0.11
;
_shelx_res_checksum 52923
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.8363(2) 0.56682(14) 0.36354(13) 0.0141(4) Uani d 1 . .
N N3 0.9151(2) 0.75960(14) 0.30990(13) 0.0150(4) Uani d 1 . .
N N4 0.8602(3) 0.91354(15) 0.42076(14) 0.0179(4) Uani d 1 . .
H H4A 0.851(4) 0.941(2) 0.484(2) 0.025(7) Uiso d 1 . .
H H4B 0.912(4) 0.960(2) 0.368(2) 0.041(8) Uiso d 1 . .
O O2 0.9632(2) 0.60359(12) 0.20186(11) 0.0168(3) Uani d 1 . .
C C2 0.9078(3) 0.64392(17) 0.28828(15) 0.0139(4) Uani d 1 . .
C C4 0.8596(3) 0.79804(17) 0.40431(15) 0.0143(4) Uani d 1 . .
C C5 0.8004(3) 0.72036(16) 0.48517(15) 0.0159(4) Uani d 1 . .
H H5A 0.7702 0.748 0.5535 0.019 Uiso calc 1 . .
C C6 0.7887(3) 0.60552(17) 0.46094(16) 0.0154(4) Uani d 1 . .
H H6 0.7467 0.5512 0.5126 0.018 Uiso calc 1 . .
C C1' 0.8145(3) 0.44122(16) 0.33182(15) 0.0150(4) Uani d 1 . .
H H1 0.9404 0.4117 0.3019 0.018 Uiso calc 1 . .
C C2' 0.6507(3) 0.42608(17) 0.25202(15) 0.0154(4) Uani d 1 . .
H H2A 0.6779 0.3599 0.2042 0.018 Uiso calc 1 . .
H H2B 0.632 0.4981 0.2101 0.018 Uiso calc 1 . .
C C3' 0.4725(3) 0.40127(17) 0.32044(16) 0.0155(4) Uani d 1 . .
H H3A 0.3738 0.3528 0.2823 0.019 Uiso calc 1 . .
C C4' 0.5609(3) 0.33435(17) 0.41243(15) 0.0143(4) Uani d 1 . .
H H4 0.4897 0.3557 0.4781 0.017 Uiso calc 1 . .
C C5' 0.5584(3) 0.20248(17) 0.39946(15) 0.0170(4) Uani d 1 . .
H H5B 0.6242 0.166 0.4603 0.02 Uiso calc 1 . .
H H5C 0.4211 0.175 0.3985 0.02 Uiso calc 1 . .
O O3' 0.3873(2) 0.50722(12) 0.35979(11) 0.0179(3) Uani d 1 . .
H H3 0.381(5) 0.559(3) 0.303(3) 0.054(9) Uiso d 1 . .
O O4' 0.7623(2) 0.37426(11) 0.42000(11) 0.0155(3) Uani d 1 . .
O O5' 0.6537(2) 0.16570(12) 0.30536(11) 0.0187(3) Uani d 1 . .
H H5 0.786(5) 0.167(3) 0.316(3) 0.050(9) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.0156(8) 0.0115(8) 0.0152(8) -0.0007(7) 0.0008(7) 0.0004(7)
N3 0.0166(8) 0.0129(8) 0.0154(8) -0.0008(6) -0.0002(7) -0.0003(7)
N4 0.0262(10) 0.0129(9) 0.0147(8) -0.0017(7) 0.0015(8) -0.0008(7)
O2 0.0211(7) 0.0146(7) 0.0149(7) -0.0002(6) 0.0040(6) -0.0016(6)
C2 0.0124(9) 0.0144(10) 0.0150(10) -0.0007(7) 0.0003(8) 0.0027(7)
C4 0.0131(9) 0.0139(9) 0.0157(9) 0.0001(8) -0.0015(8) -0.0001(8)
C5 0.0187(11) 0.0162(10) 0.0129(9) -0.0001(9) 0.0001(8) -0.0009(8)
C6 0.0167(10) 0.0162(9) 0.0134(9) -0.0003(8) 0.0008(8) 0.0019(8)
C1' 0.0196(10) 0.0110(9) 0.0145(10) -0.0005(8) 0.0025(8) 0.0008(7)
C2' 0.0206(11) 0.0127(9) 0.0130(9) 0.0001(8) 0.0003(8) -0.0010(8)
C3' 0.0180(10) 0.0132(9) 0.0152(9) -0.0003(8) -0.0022(8) -0.0027(8)
C4' 0.0149(9) 0.0127(9) 0.0154(9) -0.0011(8) 0.0018(8) -0.0018(8)
C5' 0.0191(10) 0.0138(10) 0.0181(10) -0.0007(8) 0.0039(8) -0.0001(8)
O3' 0.0222(7) 0.0142(7) 0.0173(7) 0.0044(6) 0.0008(6) 0.0004(6)
O4' 0.0181(7) 0.0133(7) 0.0151(7) -0.0022(5) -0.0021(6) 0.0032(5)
O5' 0.0191(8) 0.0156(7) 0.0214(7) -0.0009(6) 0.0025(7) -0.0037(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 N1 C2 . . 120.59(16) ?
C6 N1 C1' . . 122.33(16) y
C2 N1 C1' . . 117.08(15) y
C4 N3 C2 . . 119.66(17) ?
C4 N4 H4A . . 120.2(16) ?
C4 N4 H4B . . 116.9(17) ?
H4A N4 H4B . . 120.(2) ?
O2 C2 N3 . . 121.88(17) ?
O2 C2 N1 . . 118.67(17) ?
N3 C2 N1 . . 119.45(17) ?
N4 C4 N3 . . 117.71(18) ?
N4 C4 C5 . . 120.30(18) ?
N3 C4 C5 . . 121.99(18) ?
C6 C5 C4 . . 117.28(18) ?
C6 C5 H5A . . 121.4 ?
C4 C5 H5A . . 121.4 ?
C5 C6 N1 . . 120.77(18) ?
C5 C6 H6 . . 119.6 ?
N1 C6 H6 . . 119.6 ?
O4' C1' N1 . . 109.30(15) ?
O4' C1' C2' . . 106.64(16) ?
N1 C1' C2' . . 111.26(16) ?
O4' C1' H1 . . 109.9 ?
N1 C1' H1 . . 109.9 ?
C2' C1' H1 . . 109.9 ?
C1' C2' C3' . . 103.04(15) ?
C1' C2' H2A . . 111.2 ?
C3' C2' H2A . . 111.2 ?
C1' C2' H2B . . 111.2 ?
C3' C2' H2B . . 111.2 ?
H2A C2' H2B . . 109.1 ?
O3' C3' C2' . . 111.57(16) ?
O3' C3' C4' . . 108.37(16) ?
C2' C3' C4' . . 102.54(16) ?
O3' C3' H3A . . 111.3 ?
C2' C3' H3A . . 111.3 ?
C4' C3' H3A . . 111.3 ?
O4' C4' C5' . . 109.27(16) ?
O4' C4' C3' . . 105.60(15) ?
C5' C4' C3' . . 114.21(16) ?
O4' C4' H4 . . 109.2 ?
C5' C4' H4 . . 109.2 ?
C3' C4' H4 . . 109.2 ?
O5' C5' C4' . . 112.26(16) y
O5' C5' H5B . . 109.2 ?
C4' C5' H5B . . 109.2 ?
O5' C5' H5C . . 109.2 ?
C4' C5' H5C . . 109.2 ?
H5B C5' H5C . . 107.9 ?
C3' O3' H3 . . 106.4(19) ?
C1' O4' C4' . . 110.96(15) y
C5' O5' H5 . . 109.(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C6 . 1.359(3) ?
N1 C2 . 1.392(3) ?
N1 C1' . 1.499(2) y
N3 C4 . 1.337(3) ?
N3 C2 . 1.352(3) ?
N4 C4 . 1.337(3) y
N4 H4A . 0.86(3) ?
N4 H4B . 0.93(3) ?
O2 C2 . 1.254(2) ?
C4 C5 . 1.420(3) ?
C5 C6 . 1.351(3) ?
C5 H5A . 0.95 ?
C6 H6 . 0.95 ?
C1' O4' . 1.407(2) ?
C1' C2' . 1.524(3) ?
C1' H1 . 1.0 ?
C2' C3' . 1.525(3) ?
C2' H2A . 0.99 ?
C2' H2B . 0.99 ?
C3' O3' . 1.435(2) ?
C3' C4' . 1.526(3) ?
C3' H3A . 1.0 ?
C4' O4' . 1.454(2) ?
C4' C5' . 1.517(3) ?
C4' H4 . 1.0 ?
C5' O5' . 1.429(2) ?
C5' H5B . 0.99 ?
C5' H5C . 0.99 ?
O3' H3 . 0.94(3) ?
O5' H5 . 0.91(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N4 H4A O3' 4_566 0.86(3) 2.10(3) 2.949(2) 168.(2) yes
N4 H4B O2 3_755 0.93(3) 2.05(3) 2.937(2) 159.(2) yes
C1' H1 N3 3_745 1.0 2.46 3.317(3) 143.7 yes
C3' H3A N3 3_645 1.0 2.53 3.524(3) 170.2 yes
O3' H3 O5' 3_655 0.94(3) 1.86(4) 2.793(2) 175.(3) yes
O5' H5 O2 3_745 0.91(4) 1.88(3) 2.716(2) 152.(3) 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 N3 C2 O2 . . . . -178.13(18) y
C4 N3 C2 N1 . . . . 2.1(3) ?
C6 N1 C2 O2 . . . . 175.01(18) ?
C1' N1 C2 O2 . . . . -5.2(3) ?
C6 N1 C2 N3 . . . . -5.2(3) ?
C1' N1 C2 N3 . . . . 174.55(18) ?
C2 N3 C4 N4 . . . . -176.89(18) ?
C2 N3 C4 C5 . . . . 2.8(3) ?
N4 C4 C5 C6 . . . . 175.05(18) y
N3 C4 C5 C6 . . . . -4.6(3) ?
C4 C5 C6 N1 . . . . 1.4(3) ?
C2 N1 C6 C5 . . . . 3.3(3) ?
C1' N1 C6 C5 . . . . -176.44(19) ?
C6 N1 C1' O4' . . . . -6.8(3) ?
C2 N1 C1' O4' . . . . 173.39(16) y
C6 N1 C1' C2' . . . . 110.68(19) ?
C2 N1 C1' C2' . . . . -69.1(2) ?
O4' C1' C2' C3' . . . . 27.75(19) ?
N1 C1' C2' C3' . . . . -91.35(18) ?
C1' C2' C3' O3' . . . . 82.77(18) ?
C1' C2' C3' C4' . . . . -33.03(18) y
O3' C3' C4' O4' . . . . -90.74(17) ?
C2' C3' C4' O4' . . . . 27.35(18) ?
O3' C3' C4' C5' . . . . 149.18(16) ?
C2' C3' C4' C5' . . . . -92.73(19) ?
O4' C4' C5' O5' . . . . -62.1(2) ?
C3' C4' C5' O5' . . . . 55.9(2) y
N1 C1' O4' C4' . . . . 109.54(17) ?
C2' C1' O4' C4' . . . . -10.83(19) ?
C5' C4' O4' C1' . . . . 112.58(17) ?
C3' C4' O4' C1' . . . . -10.69(19) ?
_cod_database_fobs_code 2022349