#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:40:40 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/31/7063153.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_7063153
loop_
_publ_author_name
'Podjed, Nina'
'Košmrlj, Janez'
'Modec, Barbara'
_publ_section_title
;
 Piperidine and piperazine analogs in action: zinc(ii)-mediated formation
 of amidines
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8844
_journal_page_last               8859
_journal_paper_doi               10.1039/D4NJ00235K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C28 H28 N4 O4 Zn, C2 H3 N'
_chemical_formula_sum            'C30 H31 N5 O4 Zn'
_chemical_formula_weight         590.97
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-25 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                81.099(2)
_cell_angle_beta                 79.411(2)
_cell_angle_gamma                85.675(2)
_cell_formula_units_Z            2
_cell_length_a                   7.98150(10)
_cell_length_b                   12.0120(3)
_cell_length_c                   15.0991(3)
_cell_measurement_reflns_used    19229
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.0620
_cell_measurement_theta_min      3.1270
_cell_volume                     1404.17(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  48.00   1.00   12.50    --   14.05 -77.00   0.00   90
  2  ω    -42.00  48.00   1.00   12.50    --   14.05 -77.00-120.00   90
  3  ω    -16.00  88.00   1.00   12.50    --   14.05  57.00 -90.00  104
  4  ω    -12.00  90.00   1.00   12.50    --   14.05  37.00  60.00  102
  5  ω    -42.00  48.00   1.00   12.50    --   14.05 -77.00 120.00   90
  6  ω    -16.00  88.00   1.00   12.50    --   14.05  57.00 150.00  104
  7  ω    -42.00  19.00   1.00   12.50    --  -14.36 -77.00-120.00   61
  8  ω    -74.00 -30.00   1.00   12.50    --  -14.36 128.00 -54.42   44
  9  ω    -77.00 -33.00   1.00   12.50    --  -14.36 133.00  81.59   44
 10  ω     -7.00  62.00   1.00   12.50    --   14.05-109.00-125.00   69
 11  ω    -48.00  21.00   1.00   12.50    --  -14.36  77.00 -60.00   69
 12  ω    -74.00 -30.00   1.00   12.50    --  -14.36 128.00  30.16   44
 13  ω    -93.00 -44.00   1.00   12.50    --  -14.36 156.00-119.95   49
 14  ω    -48.00  21.00   1.00   12.50    --  -14.36  77.00  60.00   69
 15  ω    -93.00 -44.00   1.00   12.50    --  -14.36 156.00-178.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0015395000
_diffrn_orient_matrix_UB_12      -0.0557701000
_diffrn_orient_matrix_UB_13      -0.0097604000
_diffrn_orient_matrix_UB_21      0.0036359000
_diffrn_orient_matrix_UB_22      -0.0214831000
_diffrn_orient_matrix_UB_23      0.0461226000
_diffrn_orient_matrix_UB_31      -0.0904278000
_diffrn_orient_matrix_UB_32      0.0029829000
_diffrn_orient_matrix_UB_33      0.0104649000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41338
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.237
_diffrn_reflns_theta_min         2.358
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         7828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0307P)²+0.5847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6815
_reflns_number_total             7828
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00235k2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7063150--7063171.cif.'
_cod_database_code               7063153
_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   0.955
_shelx_estimated_absorpt_t_min   0.710
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C43(H43)
2.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C46(H46A,H46B,H46C), C52(H52A,H52B,H52C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.361
_oxdiff_exptl_absorpt_empirical_full_min 0.638
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
Zn1 Zn 0.35663(2) 0.63903(2) 0.74220(2) 0.02072(5) Uani 1 1 d . . . . .
O1 O 0.60820(12) 0.65679(9) 0.69359(7) 0.0281(2) Uani 1 1 d . . . . .
O2 O 0.27065(13) 0.48647(9) 0.79596(7) 0.0261(2) Uani 1 1 d . . . . .
O11 O 0.86494(13) 0.65711(11) 0.73200(8) 0.0363(3) Uani 1 1 d . . . . .
O22 O 0.19719(16) 0.32448(10) 0.76236(8) 0.0374(3) Uani 1 1 d . . . . .
N1 N 0.45464(14) 0.64767(10) 0.86598(8) 0.0209(2) Uani 1 1 d . . . . .
N2 N 0.31729(14) 0.57677(10) 0.62168(8) 0.0209(2) Uani 1 1 d . . . . .
N3 N 0.18709(16) 0.77052(11) 0.73870(9) 0.0257(2) Uani 1 1 d . . . . .
H3 H 0.091(2) 0.7521(15) 0.7387(12) 0.030(5) Uiso 1 1 d . . . . .
N4 N 0.0786(2) 0.95790(13) 0.73471(14) 0.0521(4) Uani 1 1 d . . . . .
N5 N 0.7346(3) 0.9553(2) 0.4928(2) 0.0983(9) Uani 1 1 d . . . . .
C10 C 0.36970(16) 0.64120(12) 0.95388(9) 0.0213(3) Uani 1 1 d . . . . .
C11 C 0.19031(17) 0.63191(14) 0.97222(10) 0.0279(3) Uani 1 1 d . . . . .
H11 H 0.130932 0.631616 0.924725 0.033 Uiso 1 1 calc R . . . .
C12 C 0.10478(19) 0.62338(15) 1.06013(11) 0.0320(3) Uani 1 1 d . . . . .
H12 H -0.012918 0.617124 1.071952 0.038 Uiso 1 1 calc R . . . .
C13 C 0.1926(2) 0.62393(14) 1.13304(11) 0.0320(3) Uani 1 1 d . . . . .
H13 H 0.132488 0.618473 1.192335 0.038 Uiso 1 1 calc R . . . .
C14 C 0.36508(19) 0.63242(13) 1.11695(10) 0.0289(3) Uani 1 1 d . . . . .
H14 H 0.422170 0.632318 1.165401 0.035 Uiso 1 1 calc R . . . .
C15 C 0.45800(17) 0.64141(12) 1.02699(10) 0.0237(3) Uani 1 1 d . . . . .
C16 C 0.63706(18) 0.64846(14) 1.00686(10) 0.0290(3) Uani 1 1 d . . . . .
H16 H 0.698785 0.649570 1.053273 0.035 Uiso 1 1 calc R . . . .
C17 C 0.71883(17) 0.65362(13) 0.91871(10) 0.0283(3) Uani 1 1 d . . . . .
H17 H 0.836789 0.657977 0.904428 0.034 Uiso 1 1 calc R . . . .
C18 C 0.62265(17) 0.65228(12) 0.84993(9) 0.0222(3) Uani 1 1 d . . . . .
C19 C 0.70756(17) 0.65563(13) 0.75067(10) 0.0251(3) Uani 1 1 d . . . . .
C20 C 0.33996(17) 0.62849(12) 0.53293(9) 0.0237(3) Uani 1 1 d . . . . .
C21 C 0.4104(2) 0.73545(14) 0.51050(11) 0.0318(3) Uani 1 1 d . . . . .
H21 H 0.440767 0.770716 0.555506 0.038 Uiso 1 1 calc R . . . .
C22 C 0.4340(2) 0.78720(16) 0.42181(12) 0.0407(4) Uani 1 1 d . . . . .
H22 H 0.479722 0.858018 0.407063 0.049 Uiso 1 1 calc R . . . .
C23 C 0.3899(2) 0.73466(17) 0.35305(12) 0.0433(4) Uani 1 1 d . . . . .
H23 H 0.407020 0.770886 0.293264 0.052 Uiso 1 1 calc R . . . .
C24 C 0.3226(2) 0.63155(17) 0.37303(11) 0.0384(4) Uani 1 1 d . . . . .
H24 H 0.293982 0.597721 0.326810 0.046 Uiso 1 1 calc R . . . .
C25 C 0.29544(18) 0.57467(14) 0.46389(10) 0.0284(3) Uani 1 1 d . . . . .
C26 C 0.2287(2) 0.46687(15) 0.48833(11) 0.0342(3) Uani 1 1 d . . . . .
H26 H 0.197975 0.429847 0.444430 0.041 Uiso 1 1 calc R . . . .
C27 C 0.2096(2) 0.41709(14) 0.57693(11) 0.0313(3) Uani 1 1 d . . . . .
H27 H 0.166712 0.345577 0.594010 0.038 Uiso 1 1 calc R . . . .
C28 C 0.25562(16) 0.47546(12) 0.64208(9) 0.0223(3) Uani 1 1 d . . . . .
C29 C 0.23873(17) 0.42258(12) 0.74153(10) 0.0242(3) Uani 1 1 d . . . . .
C31 C 0.2053(2) 0.87714(14) 0.73751(12) 0.0338(3) Uani 1 1 d . . . . .
C32 C 0.3809(2) 0.91403(16) 0.73604(17) 0.0526(5) Uani 1 1 d . . . . .
H32A H 0.382778 0.945879 0.790361 0.079 Uiso 1 1 calc GR . . . .
H32B H 0.411966 0.969684 0.683738 0.079 Uiso 1 1 calc GR . . . .
H32C H 0.460672 0.850199 0.733083 0.079 Uiso 1 1 calc GR . . . .
C41 C 0.0944(3) 1.07427(16) 0.75130(19) 0.0629(7) Uani 1 1 d . . . . .
H41A H 0.043967 1.127326 0.707152 0.076 Uiso 1 1 calc R . . . .
H41B H 0.213955 1.089818 0.744397 0.076 Uiso 1 1 calc R . . . .
C42 C 0.0049(3) 1.08837(16) 0.84615(16) 0.0507(5) Uani 1 1 d . . . . .
H42A H 0.013892 1.165346 0.856231 0.061 Uiso 1 1 calc R . . . .
H42B H 0.060837 1.038636 0.890026 0.061 Uiso 1 1 calc R . . . .
C43 C -0.1829(2) 1.06179(15) 0.86128(14) 0.0432(4) Uani 1 1 d . . . . .
H43 H -0.238941 1.117290 0.820093 0.052 Uiso 1 1 calc R . . . .
C44 C -0.1974(2) 0.94524(17) 0.83558(18) 0.0555(6) Uani 1 1 d . . . . .
H44A H -0.153636 0.888224 0.879598 0.067 Uiso 1 1 calc R . . . .
H44B H -0.316631 0.932107 0.837940 0.067 Uiso 1 1 calc R . . . .
C45 C -0.0999(3) 0.93391(18) 0.74157(18) 0.0592(6) Uani 1 1 d . . . . .
H45A H -0.107517 0.857921 0.728835 0.071 Uiso 1 1 calc R . . . .
H45B H -0.150111 0.985937 0.696723 0.071 Uiso 1 1 calc R . . . .
C46 C -0.2726(4) 1.0704(2) 0.95814(18) 0.0692(7) Uani 1 1 d . . . . .
H46A H -0.393473 1.066694 0.961815 0.104 Uiso 1 1 calc GR . . . .
H46B H -0.248639 1.140737 0.974767 0.104 Uiso 1 1 calc GR . . . .
H46C H -0.232371 1.009122 0.998985 0.104 Uiso 1 1 calc GR . . . .
C51 C 0.8398(3) 0.89087(18) 0.50763(17) 0.0529(5) Uani 1 1 d . . . . .
C52 C 0.9760(3) 0.81003(17) 0.52610(14) 0.0460(4) Uani 1 1 d . . . . .
H52A H 1.018625 0.774494 0.473120 0.069 Uiso 1 1 calc GR . . . .
H52B H 0.933934 0.753901 0.576144 0.069 Uiso 1 1 calc GR . . . .
H52C H 1.066387 0.847781 0.541360 0.069 Uiso 1 1 calc GR . . . .
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N1 78.41(4) . . ?
O1 Zn1 N2 92.32(4) . . ?
O2 Zn1 O1 120.00(4) . . ?
O2 Zn1 N1 89.47(4) . . ?
O2 Zn1 N2 79.37(4) . . ?
N2 Zn1 N1 159.56(4) . . ?
N3 Zn1 O1 121.95(5) . . ?
N3 Zn1 O2 118.05(5) . . ?
N3 Zn1 N1 102.30(5) . . ?
N3 Zn1 N2 98.06(5) . . ?
C19 O1 Zn1 118.02(9) . . ?
C29 O2 Zn1 117.76(9) . . ?
C10 N1 Zn1 129.42(9) . . ?
C18 N1 Zn1 111.50(9) . . ?
C18 N1 C10 118.90(12) . . ?
C20 N2 Zn1 129.72(9) . . ?
C28 N2 Zn1 110.95(9) . . ?
C28 N2 C20 119.26(12) . . ?
C31 N3 Zn1 130.97(11) . . ?
C31 N4 C41 123.59(18) . . ?
C31 N4 C45 123.46(16) . . ?
C45 N4 C41 110.72(16) . . ?
N1 C10 C11 119.37(12) . . ?
N1 C10 C15 121.25(12) . . ?
C15 C10 C11 119.37(13) . . ?
C12 C11 C10 119.73(13) . . ?
C11 C12 C13 120.95(14) . . ?
C14 C13 C12 120.28(14) . . ?
C13 C14 C15 120.44(14) . . ?
C10 C15 C14 119.24(13) . . ?
C16 C15 C10 118.12(13) . . ?
C16 C15 C14 122.63(13) . . ?
C17 C16 C15 119.45(13) . . ?
C16 C17 C18 119.14(13) . . ?
N1 C18 C17 123.12(13) . . ?
N1 C18 C19 115.52(12) . . ?
C17 C18 C19 121.36(12) . . ?
O1 C19 C18 116.22(12) . . ?
O11 C19 O1 125.50(14) . . ?
O11 C19 C18 118.28(13) . . ?
N2 C20 C21 119.38(13) . . ?
N2 C20 C25 120.65(13) . . ?
C21 C20 C25 119.97(13) . . ?
C22 C21 C20 119.55(16) . . ?
C21 C22 C23 120.87(17) . . ?
C24 C23 C22 120.57(16) . . ?
C23 C24 C25 120.66(16) . . ?
C20 C25 C24 118.38(15) . . ?
C26 C25 C20 118.51(14) . . ?
C26 C25 C24 123.11(15) . . ?
C27 C26 C25 119.47(14) . . ?
C26 C27 C28 119.07(15) . . ?
N2 C28 C27 123.03(13) . . ?
N2 C28 C29 116.05(12) . . ?
C27 C28 C29 120.91(13) . . ?
O2 C29 C28 115.57(12) . . ?
O22 C29 O2 125.98(14) . . ?
O22 C29 C28 118.44(13) . . ?
N3 C31 N4 124.88(16) . . ?
N3 C31 C32 117.65(15) . . ?
N4 C31 C32 117.44(15) . . ?
N4 C41 C42 109.67(17) . . ?
C41 C42 C43 111.77(19) . . ?
C42 C43 C44 109.16(16) . . ?
C46 C43 C42 112.27(19) . . ?
C46 C43 C44 111.66(18) . . ?
C45 C44 C43 111.93(18) . . ?
N4 C45 C44 110.54(17) . . ?
N5 C51 C52 179.1(3) . . ?
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
Zn1 O1 2.0225(10) . ?
Zn1 O2 2.0032(10) . ?
Zn1 N1 2.1738(11) . ?
Zn1 N2 2.1533(11) . ?
Zn1 N3 2.0016(13) . ?
O1 C19 1.2720(17) . ?
O2 C29 1.2771(17) . ?
O11 C19 1.2367(17) . ?
O22 C29 1.2261(18) . ?
N1 C10 1.3684(17) . ?
N1 C18 1.3220(17) . ?
N2 C20 1.3728(18) . ?
N2 C28 1.3178(18) . ?
N3 C31 1.297(2) . ?
N4 C31 1.349(2) . ?
N4 C41 1.476(2) . ?
N4 C45 1.457(3) . ?
N5 C51 1.127(3) . ?
C10 C11 1.4170(18) . ?
C10 C15 1.4150(19) . ?
C11 C12 1.369(2) . ?
C12 C13 1.411(2) . ?
C13 C14 1.362(2) . ?
C14 C15 1.415(2) . ?
C15 C16 1.4116(19) . ?
C16 C17 1.365(2) . ?
C17 C18 1.4030(19) . ?
C18 C19 1.523(2) . ?
C20 C21 1.409(2) . ?
C20 C25 1.418(2) . ?
C21 C22 1.372(2) . ?
C22 C23 1.404(3) . ?
C23 C24 1.356(3) . ?
C24 C25 1.421(2) . ?
C25 C26 1.407(2) . ?
C26 C27 1.364(2) . ?
C27 C28 1.407(2) . ?
C28 C29 1.523(2) . ?
C31 C32 1.497(2) . ?
C41 C42 1.507(3) . ?
C42 C43 1.524(3) . ?
C43 C44 1.527(3) . ?
C43 C46 1.521(3) . ?
C44 C45 1.509(3) . ?
C51 C52 1.439(3) . ?
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
N3 H3 O11 0.812(19) 2.234(19) 3.0239(16) 164.5(17) 1_455 yes
