#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:55:15 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/20/7062097.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_7062097
loop_
_publ_author_name
'Podjed, Nina'
'Modec, Barbara'
_publ_section_title
;
 Amidines from cyclic amines and nitriles in the presence of zinc(ii):
 other nitriles in place of acetonitrile
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              23225
_journal_page_last               23238
_journal_paper_doi               10.1039/D2NJ04668G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C25 H23 N3 O4 Zn, C3 H5 N'
_chemical_formula_sum            'C28 H28 N4 O4 Zn'
_chemical_formula_weight         549.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-05 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.5300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.57440(10)
_cell_length_b                   24.2668(4)
_cell_length_c                   10.97570(10)
_cell_measurement_reflns_used    27469
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.0470
_cell_measurement_theta_min      3.1070
_cell_volume                     2533.55(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 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  88.00   1.00   25.00    --   14.05  57.00-180.00  104
  2  ω    -60.00  44.00   1.00   25.00    --   14.05 -57.00 -90.00  104
  3  ω    -42.00  48.00   1.00   25.00    --   14.05 -77.00  30.00   90
  4  ω    -15.00  56.00   1.00   25.00    --   14.05 -99.00 150.00   71
  5  ω    -12.00  90.00   1.00   25.00    --   14.05  37.00 -30.00  102
  6  ω    -16.00  88.00   1.00   25.00    --   14.05  57.00  60.00  104
  7  ω    -48.00  21.00   1.00   25.00    --  -14.36  77.00-150.00   69
  8  ω    -42.00  19.00   1.00   25.00    --  -14.36 -77.00-180.00   61
  9  ω     49.00  96.00   1.00   25.00    --   14.05 167.00 -61.00   47
 10  ω    -89.00 -41.00   1.00   25.00    --  -14.36 151.00  27.27   48
 11  ω    -77.00 -33.00   1.00   25.00    --  -14.36 133.00 121.44   44
 12  ω    -89.00 -41.00   1.00   25.00    --  -14.36 152.00 174.12   48
 13  ω    -72.00 -27.00   1.00   25.00    --  -14.36 125.00   1.78   45
 14  ω    -76.00 -30.00   1.00   25.00    --  -14.36 132.00 -59.89   46
 15  ω     39.00  89.00   1.00   25.00    --   14.05 178.00 -60.00   50
 16  ω    -91.00 -43.00   1.00   25.00    --  -14.36 154.00-135.38   48
;
_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      -0.0702362000
_diffrn_orient_matrix_UB_12      -0.0093462000
_diffrn_orient_matrix_UB_13      -0.0003581000
_diffrn_orient_matrix_UB_21      -0.0247491000
_diffrn_orient_matrix_UB_22      0.0272978000
_diffrn_orient_matrix_UB_23      -0.0111537000
_diffrn_orient_matrix_UB_31      -0.0039198000
_diffrn_orient_matrix_UB_32      -0.0046952000
_diffrn_orient_matrix_UB_33      -0.0640701000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37001
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.310
_diffrn_reflns_theta_min         2.300
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62116
_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    1.442
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 3138 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6999
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0233
_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)+(0.0320P)²+1.3307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0580
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.878
_reflns_number_gt                6796
_reflns_number_total             6999
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04668g2.cif
_cod_data_source_block           1CH3CH2CN
_cod_depositor_comments
'Adding full bibliography for 7062097--7062109.cif.'
_cod_database_code               7062097
_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   0.906
_shelx_estimated_absorpt_t_min   0.632
_reflns_odcompleteness_completeness 99.93
_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 Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C42(H42A,H42B)
2.b 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.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.314
_oxdiff_exptl_absorpt_empirical_full_min 0.592
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.30704(3) 0.56582(2) 0.50693(2) 0.01595(6) Uani 1 1 d . . . . .
O1 O 0.46788(17) 0.61732(7) 0.54434(15) 0.0240(3) Uani 1 1 d . . . . .
O2 O 0.24318(18) 0.50151(7) 0.40084(14) 0.0214(3) Uani 1 1 d . . . . .
O11 O 0.57038(19) 0.69435(7) 0.48849(17) 0.0314(4) Uani 1 1 d . . . . .
O22 O 0.26069(18) 0.41022(7) 0.37881(14) 0.0248(3) Uani 1 1 d . . . . .
N1 N 0.26378(18) 0.62662(7) 0.35859(15) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.41872(19) 0.49847(8) 0.60868(16) 0.0164(3) Uani 1 1 d . . . . .
N3 N 0.15798(18) 0.58811(7) 0.61759(16) 0.0171(3) Uani 1 1 d . . . . .
H3 H 0.196(3) 0.5883(13) 0.688(3) 0.027(7) Uiso 1 1 d . . . . .
N4 N 1.1207(4) 0.78201(14) 0.4891(3) 0.0630(8) Uani 1 1 d . . . . .
C10 C 0.1561(2) 0.63085(9) 0.26507(18) 0.0184(4) Uani 1 1 d . . . . .
C11 C 0.0500(2) 0.59013(9) 0.2521(2) 0.0220(4) Uani 1 1 d . . . . .
H11 H 0.054271 0.560288 0.305522 0.026 Uiso 1 1 calc R . . . .
C12 C -0.0591(3) 0.59472(10) 0.1605(2) 0.0278(5) Uani 1 1 d . . . . .
H12 H -0.129576 0.568162 0.153219 0.033 Uiso 1 1 calc R . . . .
C13 C -0.0663(3) 0.63914(11) 0.0768(2) 0.0329(5) Uani 1 1 d . . . . .
H13 H -0.140450 0.641285 0.014437 0.039 Uiso 1 1 calc R . . . .
C14 C 0.0351(3) 0.67891(10) 0.0872(2) 0.0303(5) Uani 1 1 d . . . . .
H14 H 0.029981 0.707965 0.031622 0.036 Uiso 1 1 calc R . . . .
C15 C 0.1480(2) 0.67611(9) 0.18224(19) 0.0220(4) Uani 1 1 d . . . . .
C16 C 0.2511(3) 0.71784(10) 0.2005(2) 0.0265(5) Uani 1 1 d . . . . .
H16 H 0.247960 0.748158 0.148392 0.032 Uiso 1 1 calc R . . . .
C17 C 0.3558(3) 0.71307(9) 0.2958(2) 0.0251(4) Uani 1 1 d . . . . .
H17 H 0.423972 0.740325 0.310038 0.030 Uiso 1 1 calc R . . . .
C18 C 0.3588(2) 0.66636(9) 0.37202(19) 0.0192(4) Uani 1 1 d . . . . .
C19 C 0.4768(2) 0.65966(9) 0.4768(2) 0.0205(4) Uani 1 1 d . . . . .
C20 C 0.5144(2) 0.49879(9) 0.71246(17) 0.0182(4) Uani 1 1 d . . . . .
C21 C 0.5491(2) 0.54906(10) 0.77278(19) 0.0215(4) Uani 1 1 d . . . . .
H21 H 0.508669 0.581811 0.742222 0.026 Uiso 1 1 calc R . . . .
C22 C 0.6434(2) 0.54930(11) 0.8772(2) 0.0265(5) Uani 1 1 d . . . . .
H22 H 0.666095 0.582424 0.917214 0.032 Uiso 1 1 calc R . . . .
C23 C 0.7058(3) 0.50019(12) 0.9241(2) 0.0315(5) Uani 1 1 d . . . . .
H23 H 0.768915 0.501198 0.994998 0.038 Uiso 1 1 calc R . . . .
C24 C 0.6751(3) 0.45103(12) 0.8669(2) 0.0286(5) Uani 1 1 d . . . . .
H24 H 0.717270 0.418809 0.898816 0.034 Uiso 1 1 calc R . . . .
C25 C 0.5786(2) 0.44909(10) 0.7586(2) 0.0218(4) Uani 1 1 d . . . . .
C26 C 0.5430(2) 0.39951(10) 0.6955(2) 0.0246(4) Uani 1 1 d . . . . .
H26 H 0.584876 0.366529 0.722925 0.030 Uiso 1 1 calc R . . . .
C27 C 0.4467(2) 0.40029(9) 0.5940(2) 0.0224(4) Uani 1 1 d . . . . .
H27 H 0.420606 0.367817 0.552522 0.027 Uiso 1 1 calc R . . . .
C28 C 0.3871(2) 0.45113(9) 0.55286(18) 0.0176(4) Uani 1 1 d . . . . .
C29 C 0.2881(2) 0.45370(9) 0.43488(19) 0.0184(4) Uani 1 1 d . . . . .
C31 C 0.1087(3) 0.64550(9) 0.5953(2) 0.0252(4) Uani 1 1 d . . . . .
H31A H 0.062316 0.648441 0.512313 0.030 Uiso 1 1 calc R . . . .
H31B H 0.189332 0.669988 0.602505 0.030 Uiso 1 1 calc R . . . .
C32 C 0.0075(3) 0.66384(11) 0.6849(2) 0.0325(5) Uani 1 1 d . . . . .
H32A H 0.056615 0.665061 0.767139 0.039 Uiso 1 1 calc R . . . .
H32B H -0.026316 0.700660 0.663524 0.039 Uiso 1 1 calc R . . . .
C33 C -0.1167(3) 0.62457(13) 0.6820(3) 0.0385(6) Uani 1 1 d . . . . .
H33A H -0.173632 0.627226 0.603278 0.046 Uiso 1 1 calc R . . . .
H33B H -0.174821 0.634836 0.745266 0.046 Uiso 1 1 calc R . . . .
C34 C -0.0655(3) 0.56547(11) 0.7029(3) 0.0333(6) Uani 1 1 d . . . . .
H34A H -0.145309 0.540623 0.693499 0.040 Uiso 1 1 calc R . . . .
H34B H -0.019594 0.561757 0.785962 0.040 Uiso 1 1 calc R . . . .
C35 C 0.0373(2) 0.54957(10) 0.6123(2) 0.0270(5) Uani 1 1 d . . . . .
H35A H 0.071955 0.512573 0.630583 0.032 Uiso 1 1 calc R . . . .
H35B H -0.011551 0.549459 0.529889 0.032 Uiso 1 1 calc R . . . .
C41 C 1.0357(3) 0.78410(12) 0.4086(3) 0.0429(7) Uani 1 1 d . . . . .
C42 C 0.9224(4) 0.78612(14) 0.3065(3) 0.0416(7) Uani 1 1 d . . . . .
H42A H 0.962869 0.785891 0.229366 0.050 Uiso 1 1 calc R . . . .
H42B H 0.869865 0.820094 0.310895 0.050 Uiso 1 1 calc R . . . .
C43 C 0.8233(4) 0.73724(15) 0.3104(3) 0.0507(8) Uani 1 1 d . . . . .
H43A H 0.753086 0.738582 0.240666 0.076 Uiso 1 1 calc GR . . . .
H43B H 0.778603 0.738749 0.384306 0.076 Uiso 1 1 calc GR . . . .
H43C H 0.875714 0.703582 0.308666 0.076 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 O2 142.02(7) . . ?
O1 Zn1 N1 78.91(6) . . ?
O1 Zn1 N2 92.41(7) . . ?
O1 Zn1 N3 106.67(7) . . ?
O2 Zn1 N1 94.19(6) . . ?
O2 Zn1 N2 79.27(6) . . ?
O2 Zn1 N3 111.31(7) . . ?
N2 Zn1 N1 156.61(7) . . ?
N3 Zn1 N1 100.15(7) . . ?
N3 Zn1 N2 103.15(7) . . ?
C19 O1 Zn1 119.17(14) . . ?
C29 O2 Zn1 117.88(14) . . ?
C10 N1 Zn1 131.68(14) . . ?
C18 N1 Zn1 109.71(13) . . ?
C18 N1 C10 118.50(17) . . ?
C20 N2 Zn1 131.14(15) . . ?
C28 N2 Zn1 109.88(14) . . ?
C28 N2 C20 118.93(19) . . ?
C31 N3 Zn1 112.36(14) . . ?
C31 N3 C35 110.78(19) . . ?
C35 N3 Zn1 113.72(13) . . ?
N1 C10 C11 119.55(18) . . ?
N1 C10 C15 121.14(19) . . ?
C11 C10 C15 119.29(19) . . ?
C12 C11 C10 119.8(2) . . ?
C11 C12 C13 121.1(2) . . ?
C14 C13 C12 120.3(2) . . ?
C13 C14 C15 120.3(2) . . ?
C14 C15 C10 119.3(2) . . ?
C16 C15 C10 118.5(2) . . ?
C16 C15 C14 122.2(2) . . ?
C17 C16 C15 119.1(2) . . ?
C16 C17 C18 119.1(2) . . ?
N1 C18 C17 123.6(2) . . ?
N1 C18 C19 116.57(18) . . ?
C17 C18 C19 119.80(18) . . ?
O1 C19 C18 115.52(18) . . ?
O11 C19 O1 126.1(2) . . ?
O11 C19 C18 118.40(19) . . ?
N2 C20 C21 119.49(19) . . ?
N2 C20 C25 120.65(19) . . ?
C21 C20 C25 119.86(19) . . ?
C22 C21 C20 119.5(2) . . ?
C21 C22 C23 120.9(2) . . ?
C24 C23 C22 120.9(2) . . ?
C23 C24 C25 120.0(2) . . ?
C20 C25 C24 118.9(2) . . ?
C26 C25 C20 118.60(19) . . ?
C26 C25 C24 122.5(2) . . ?
C27 C26 C25 119.5(2) . . ?
C26 C27 C28 119.0(2) . . ?
N2 C28 C27 123.3(2) . . ?
N2 C28 C29 116.63(19) . . ?
C27 C28 C29 119.98(19) . . ?
O2 C29 C28 116.33(18) . . ?
O22 C29 O2 125.8(2) . . ?
O22 C29 C28 117.8(2) . . ?
N3 C31 C32 112.47(19) . . ?
C33 C32 C31 110.9(2) . . ?
C32 C33 C34 110.4(2) . . ?
C33 C34 C35 111.1(2) . . ?
N3 C35 C34 111.85(19) . . ?
N4 C41 C42 178.3(4) . . ?
C41 C42 C43 111.2(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 1.9894(16) . ?
Zn1 O2 2.0008(16) . ?
Zn1 N1 2.2013(17) . ?
Zn1 N2 2.1886(19) . ?
Zn1 N3 2.0491(18) . ?
O1 C19 1.276(3) . ?
O2 C29 1.278(3) . ?
O11 C19 1.225(3) . ?
O22 C29 1.234(3) . ?
N1 C10 1.373(3) . ?
N1 C18 1.322(3) . ?
N2 C20 1.378(3) . ?
N2 C28 1.321(3) . ?
N3 C31 1.482(3) . ?
N3 C35 1.482(3) . ?
N4 C41 1.132(5) . ?
C10 C11 1.413(3) . ?
C10 C15 1.422(3) . ?
C11 C12 1.370(3) . ?
C12 C13 1.412(3) . ?
C13 C14 1.364(4) . ?
C14 C15 1.416(3) . ?
C15 C16 1.413(3) . ?
C16 C17 1.369(3) . ?
C17 C18 1.407(3) . ?
C18 C19 1.526(3) . ?
C20 C21 1.410(3) . ?
C20 C25 1.420(3) . ?
C21 C22 1.375(3) . ?
C22 C23 1.404(4) . ?
C23 C24 1.364(4) . ?
C24 C25 1.421(3) . ?
C25 C26 1.411(3) . ?
C26 C27 1.362(3) . ?
C27 C28 1.412(3) . ?
C28 C29 1.517(3) . ?
C31 C32 1.523(3) . ?
C32 C33 1.522(4) . ?
C33 C34 1.525(4) . ?
C34 C35 1.526(3) . ?
C41 C42 1.469(5) . ?
C42 C43 1.523(5) . ?
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 O22 0.81(3) 2.12(3) 2.924(2) 170(3) 2_565 yes
