#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:40:40 +0200 (Fri 05 de Jul de 2024) $
#$Revision: 293205 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/31/7063157.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_7063157
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 H29 N5 O4 Zn, H2 O'
_chemical_formula_sum            'C28 H31 N5 O5 Zn'
_chemical_formula_weight         582.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-03
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-04-04 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.820(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9223(4)
_cell_length_b                   22.5925(13)
_cell_length_c                   15.2268(8)
_cell_measurement_reflns_used    3925
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.8810
_cell_measurement_theta_min      2.8840
_cell_volume                     2657.4(3)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  88.00   1.00  105.00    --   14.21  57.00  90.00   90
  2  ω    -40.00  44.00   1.00  105.00    --   14.21 -77.00 -60.00   84
  3  ω     -9.00  17.00   1.00  105.00    --  -14.52 -77.00  60.00   26
;
_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      -0.0262717000
_diffrn_orient_matrix_UB_12      0.0251771000
_diffrn_orient_matrix_UB_13      -0.0274573000
_diffrn_orient_matrix_UB_21      0.0252842000
_diffrn_orient_matrix_UB_22      0.0186082000
_diffrn_orient_matrix_UB_23      0.0381779000
_diffrn_orient_matrix_UB_31      0.0842782000
_diffrn_orient_matrix_UB_32      0.0022792000
_diffrn_orient_matrix_UB_33      -0.0084526000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11925
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.637
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83491
_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    1.457
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0464
_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)+(0.0343P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3444
_reflns_number_total             5208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00235k2.cif
_cod_data_source_block           14
_cod_depositor_comments
'Adding full bibliography for 7063150--7063171.cif.'
_cod_database_code               7063157
_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   0.962
_shelx_estimated_absorpt_t_min   0.868
_reflns_odcompleteness_completeness 99.83
_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:
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B)
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:
 C32(H32A,H32B,H32C), C46(H46A,H46B,H46C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.865
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.36286(4) 0.43739(2) 0.75090(2) 0.02348(11) Uani 1 1 d . . . . .
O1 O 0.2780(2) 0.51945(9) 0.71558(14) 0.0286(5) Uani 1 1 d . . . . .
O2 O 0.6153(2) 0.42372(9) 0.80149(14) 0.0291(5) Uani 1 1 d . . . . .
O11 O 0.1890(3) 0.60395(10) 0.76695(15) 0.0353(6) Uani 1 1 d . . . . .
O22 O 0.8757(2) 0.43323(10) 0.76876(14) 0.0343(6) Uani 1 1 d . . . . .
N1 N 0.3167(3) 0.46983(11) 0.87839(16) 0.0224(6) Uani 1 1 d . . . . .
N2 N 0.4583(3) 0.42901(11) 0.62923(16) 0.0209(6) Uani 1 1 d . . . . .
N3 N 0.1964(3) 0.37014(13) 0.74343(18) 0.0263(7) Uani 1 1 d . . . . .
H3 H 0.110(3) 0.3808(13) 0.753(2) 0.021(9) Uiso 1 1 d . . . . .
N4 N 0.1034(3) 0.27404(12) 0.7664(2) 0.0354(7) Uani 1 1 d . . . . .
N44 N -0.0161(4) 0.24642(13) 0.9265(2) 0.0398(7) Uani 1 1 d . . . . .
C10 C 0.3322(3) 0.44209(15) 0.9603(2) 0.0242(7) Uani 1 1 d . . . . .
C11 C 0.4146(4) 0.38661(15) 0.9745(2) 0.0288(8) Uani 1 1 d . . . . .
H11 H 0.458091 0.368884 0.929051 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4302(4) 0.35902(15) 1.0559(2) 0.0341(8) Uani 1 1 d . . . . .
H12 H 0.484489 0.322341 1.065181 0.041 Uiso 1 1 calc R U . . .
C13 C 0.3653(4) 0.38513(16) 1.1260(2) 0.0361(9) Uani 1 1 d . . . . .
H13 H 0.376718 0.365666 1.180797 0.043 Uiso 1 1 calc R U . . .
C14 C 0.2866(4) 0.43855(16) 1.1131(2) 0.0331(8) Uani 1 1 d . . . . .
H14 H 0.243663 0.455428 1.159409 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2682(4) 0.46927(15) 1.0304(2) 0.0260(7) Uani 1 1 d . . . . .
C16 C 0.1903(4) 0.52523(15) 1.0152(2) 0.0303(8) Uani 1 1 d . . . . .
H16 H 0.146167 0.543694 1.059856 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1800(4) 0.55223(14) 0.9340(2) 0.0287(8) Uani 1 1 d . . . . .
H17 H 0.130114 0.589523 0.922838 0.034 Uiso 1 1 calc R U . . .
C18 C 0.2458(3) 0.52292(14) 0.8675(2) 0.0242(7) Uani 1 1 d . . . . .
C19 C 0.2356(4) 0.55189(15) 0.7762(2) 0.0275(8) Uani 1 1 d . . . . .
C20 C 0.3717(3) 0.42922(13) 0.5401(2) 0.0218(7) Uani 1 1 d . . . . .
C21 C 0.1895(3) 0.43610(14) 0.5192(2) 0.0262(7) Uani 1 1 d . . . . .
H21 H 0.129939 0.439640 0.565152 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1016(4) 0.43753(15) 0.4310(2) 0.0292(7) Uani 1 1 d . . . . .
H22 H -0.018195 0.441727 0.417415 0.035 Uiso 1 1 calc R U . . .
C23 C 0.1899(4) 0.43273(14) 0.3607(2) 0.0295(7) Uani 1 1 d . . . . .
H23 H 0.128118 0.433932 0.301214 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3661(4) 0.42629(13) 0.3793(2) 0.0269(8) Uani 1 1 d . . . . .
H24 H 0.423697 0.423295 0.332550 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4605(4) 0.42421(13) 0.4699(2) 0.0231(7) Uani 1 1 d . . . . .
C26 C 0.6430(4) 0.41867(14) 0.4930(2) 0.0291(8) Uani 1 1 d . . . . .
H26 H 0.705522 0.414357 0.448390 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7253(4) 0.41977(14) 0.5812(2) 0.0284(8) Uani 1 1 d . . . . .
H27 H 0.845254 0.416876 0.597459 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6295(3) 0.42528(13) 0.6480(2) 0.0237(7) Uani 1 1 d . . . . .
C29 C 0.7158(4) 0.42798(14) 0.7472(2) 0.0255(7) Uani 1 1 d . . . . .
C31 C 0.2236(4) 0.31415(16) 0.7527(2) 0.0310(8) Uani 1 1 d . . . . .
C32 C 0.3955(4) 0.29042(16) 0.7436(3) 0.0465(10) Uani 1 1 d . . . . .
H32A H 0.459054 0.321019 0.721377 0.070 Uiso 1 1 calc R U . . .
H32B H 0.377997 0.257744 0.702298 0.070 Uiso 1 1 calc R U . . .
H32C H 0.459706 0.277296 0.801396 0.070 Uiso 1 1 calc R U . . .
C41 C -0.0650(4) 0.29288(16) 0.7791(2) 0.0368(9) Uani 1 1 d . . . . .
H41A H -0.150744 0.262978 0.755222 0.044 Uiso 1 1 calc R U . . .
H41B H -0.098362 0.329354 0.746237 0.044 Uiso 1 1 calc R U . . .
C42 C -0.0607(4) 0.30262(16) 0.8781(2) 0.0396(9) Uani 1 1 d . . . . .
H42A H 0.024754 0.332537 0.902429 0.048 Uiso 1 1 calc R U . . .
H42B H -0.172853 0.316244 0.885382 0.048 Uiso 1 1 calc R U . . .
C43 C 0.1517(4) 0.22514(15) 0.9132(3) 0.0420(9) Uani 1 1 d . . . . .
H43A H 0.178570 0.187480 0.943683 0.050 Uiso 1 1 calc R U . . .
H43B H 0.241394 0.253096 0.939904 0.050 Uiso 1 1 calc R U . . .
C44 C 0.1512(5) 0.21761(15) 0.8139(3) 0.0415(9) Uani 1 1 d . . . . .
H44A H 0.265165 0.205447 0.807283 0.050 Uiso 1 1 calc R U . . .
H44B H 0.069000 0.187124 0.787949 0.050 Uiso 1 1 calc R U . . .
C45 C -0.0096(5) 0.2526(2) 1.0231(3) 0.0555(11) Uani 1 1 d . . . . .
H45A H 0.068479 0.284588 1.047254 0.067 Uiso 1 1 calc R U . . .
H45B H 0.036173 0.216397 1.053692 0.067 Uiso 1 1 calc R U . . .
C46 C -0.1880(5) 0.2651(2) 1.0419(3) 0.0664(13) Uani 1 1 d . . . . .
H46A H -0.233387 0.301034 1.012157 0.100 Uiso 1 1 calc R U . . .
H46B H -0.177744 0.269248 1.105636 0.100 Uiso 1 1 calc R U . . .
H46C H -0.264717 0.232898 1.019805 0.100 Uiso 1 1 calc R U . . .
O5 O 0.6649(4) 0.18275(14) 0.8355(2) 0.0496(7) Uani 1 1 d . . . . .
H5A H 0.705(6) 0.155(2) 0.806(4) 0.12(2) Uiso 1 1 d . . . . .
H5B H 0.772(6) 0.201(2) 0.871(3) 0.094(17) Uiso 1 1 d . . . . .
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 79.36(9) . . ?
O1 Zn1 N2 90.65(9) . . ?
O2 Zn1 O1 119.54(8) . . ?
O2 Zn1 N1 93.44(8) . . ?
O2 Zn1 N2 78.83(8) . . ?
N2 Zn1 N1 162.41(9) . . ?
N3 Zn1 O1 120.68(10) . . ?
N3 Zn1 O2 119.67(10) . . ?
N3 Zn1 N1 93.86(10) . . ?
N3 Zn1 N2 103.70(10) . . ?
C19 O1 Zn1 117.5(2) . . ?
C29 O2 Zn1 117.02(19) . . ?
C10 N1 Zn1 130.9(2) . . ?
C18 N1 Zn1 110.17(19) . . ?
C18 N1 C10 118.5(3) . . ?
C20 N2 Zn1 130.67(17) . . ?
C28 N2 Zn1 110.93(19) . . ?
C28 N2 C20 118.4(2) . . ?
Zn1 N3 H3 111(2) . . ?
C31 N3 Zn1 130.5(2) . . ?
C31 N3 H3 115(2) . . ?
C31 N4 C41 121.2(3) . . ?
C31 N4 C44 122.5(3) . . ?
C41 N4 C44 109.4(3) . . ?
C43 N44 C42 109.7(3) . . ?
C45 N44 C42 111.8(3) . . ?
C45 N44 C43 109.7(3) . . ?
N1 C10 C11 119.4(3) . . ?
N1 C10 C15 120.6(3) . . ?
C11 C10 C15 120.0(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.3(3) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.3(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 118.2(3) . . ?
C16 C15 C10 118.8(3) . . ?
C16 C15 C14 122.9(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
N1 C18 C17 123.7(3) . . ?
N1 C18 C19 116.1(3) . . ?
C17 C18 C19 120.2(3) . . ?
O1 C19 C18 116.3(3) . . ?
O11 C19 O1 125.8(3) . . ?
O11 C19 C18 117.9(3) . . ?
N2 C20 C21 118.8(2) . . ?
N2 C20 C25 121.6(2) . . ?
C25 C20 C21 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.9(3) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 119.4(3) . . ?
C20 C25 C26 118.2(3) . . ?
C26 C25 C24 122.3(3) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 118.9(3) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
N2 C28 C27 122.8(3) . . ?
N2 C28 C29 115.2(2) . . ?
C27 C28 C29 122.0(2) . . ?
O2 C29 C28 115.8(2) . . ?
O22 C29 O2 125.8(3) . . ?
O22 C29 C28 118.4(3) . . ?
N3 C31 N4 124.4(3) . . ?
N3 C31 C32 118.4(3) . . ?
N4 C31 C32 117.1(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
N4 C41 C42 110.9(3) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
N44 C42 C41 108.8(3) . . ?
N44 C42 H42A 109.9 . . ?
N44 C42 H42B 109.9 . . ?
C41 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
N44 C43 H43A 109.3 . . ?
N44 C43 H43B 109.3 . . ?
N44 C43 C44 111.8(3) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
N4 C44 C43 109.6(3) . . ?
N4 C44 H44A 109.8 . . ?
N4 C44 H44B 109.8 . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.2 . . ?
N44 C45 H45A 109.2 . . ?
N44 C45 H45B 109.2 . . ?
N44 C45 C46 112.2(3) . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H5A O5 H5B 103(4) . . ?
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 2.005(2) . ?
Zn1 O2 2.0008(19) . ?
Zn1 N1 2.181(2) . ?
Zn1 N2 2.159(2) . ?
Zn1 N3 1.998(3) . ?
O1 C19 1.280(4) . ?
O2 C29 1.272(3) . ?
O11 C19 1.231(4) . ?
O22 C29 1.242(3) . ?
N1 C10 1.376(4) . ?
N1 C18 1.319(4) . ?
N2 C20 1.378(4) . ?
N2 C28 1.325(3) . ?
N3 H3 0.77(3) . ?
N3 C31 1.286(4) . ?
N4 C31 1.363(4) . ?
N4 C41 1.453(4) . ?
N4 C44 1.473(4) . ?
N44 C42 1.471(4) . ?
N44 C43 1.470(4) . ?
N44 C45 1.467(4) . ?
C10 C11 1.407(4) . ?
C10 C15 1.420(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.413(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.353(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.416(4) . ?
C15 C16 1.403(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.403(4) . ?
C18 C19 1.523(4) . ?
C20 C21 1.416(4) . ?
C20 C25 1.409(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.369(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.407(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.416(4) . ?
C25 C26 1.416(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.358(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.402(4) . ?
C28 C29 1.515(4) . ?
C31 C32 1.499(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.516(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.520(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.529(5) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O5 H5A 0.88(5) . ?
O5 H5B 0.99(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 0.77(3) 2.26(3) 3.012(3) 166(3) 1_455 yes
O5 H5A O11 0.88(5) 1.92(5) 2.783(4) 170(5) 2_646 yes
O5 H5B N44 0.99(5) 1.99(5) 2.970(4) 171(4) 1_655 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
Zn1 O1 C19 O11 176.4(2) . . . . ?
Zn1 O1 C19 C18 -3.1(3) . . . . ?
Zn1 O2 C29 O22 164.1(2) . . . . ?
Zn1 O2 C29 C28 -17.0(3) . . . . ?
Zn1 N1 C10 C11 11.1(4) . . . . ?
Zn1 N1 C10 C15 -169.78(19) . . . . ?
Zn1 N1 C18 C17 171.3(2) . . . . ?
Zn1 N1 C18 C19 -7.9(3) . . . . ?
Zn1 N2 C20 C21 0.3(4) . . . . ?
Zn1 N2 C20 C25 178.7(2) . . . . ?
Zn1 N2 C28 C27 -179.7(2) . . . . ?
Zn1 N2 C28 C29 -0.3(3) . . . . ?
Zn1 N3 C31 N4 164.3(2) . . . . ?
Zn1 N3 C31 C32 -18.8(5) . . . . ?
N1 C10 C11 C12 180.0(3) . . . . ?
N1 C10 C15 C14 179.6(3) . . . . ?
N1 C10 C15 C16 -0.6(4) . . . . ?
N1 C18 C19 O1 7.8(4) . . . . ?
N1 C18 C19 O11 -171.7(3) . . . . ?
N2 C20 C21 C22 178.8(3) . . . . ?
N2 C20 C25 C24 -178.3(3) . . . . ?
N2 C20 C25 C26 0.2(4) . . . . ?
N2 C28 C29 O2 11.1(4) . . . . ?
N2 C28 C29 O22 -169.9(3) . . . . ?
N4 C41 C42 N44 -61.2(3) . . . . ?
N44 C43 C44 N4 56.6(4) . . . . ?
C10 N1 C18 C17 -2.0(4) . . . . ?
C10 N1 C18 C19 178.7(2) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C10 C15 C16 C17 -0.8(4) . . . . ?
C11 C10 C15 C14 -1.3(4) . . . . ?
C11 C10 C15 C16 178.5(3) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C13 C14 C15 C10 1.0(4) . . . . ?
C13 C14 C15 C16 -178.8(3) . . . . ?
C14 C15 C16 C17 179.0(3) . . . . ?
C15 C10 C11 C12 0.8(4) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C17 C18 N1 0.6(4) . . . . ?
C16 C17 C18 C19 179.8(3) . . . . ?
C17 C18 C19 O1 -171.4(3) . . . . ?
C17 C18 C19 O11 9.0(4) . . . . ?
C18 N1 C10 C11 -177.1(3) . . . . ?
C18 N1 C10 C15 2.0(4) . . . . ?
C20 N2 C28 C27 -2.0(4) . . . . ?
C20 N2 C28 C29 177.5(3) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C20 C25 C26 C27 -1.5(4) . . . . ?
C21 C20 C25 C24 0.2(4) . . . . ?
C21 C20 C25 C26 178.6(3) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C20 -0.4(4) . . . . ?
C23 C24 C25 C26 -178.9(3) . . . . ?
C24 C25 C26 C27 176.9(3) . . . . ?
C25 C20 C21 C22 0.3(5) . . . . ?
C25 C26 C27 C28 1.1(5) . . . . ?
C26 C27 C28 N2 0.7(5) . . . . ?
C26 C27 C28 C29 -178.7(3) . . . . ?
C27 C28 C29 O2 -169.5(3) . . . . ?
C27 C28 C29 O22 9.5(4) . . . . ?
C28 N2 C20 C21 -176.9(3) . . . . ?
C28 N2 C20 C25 1.5(4) . . . . ?
C31 N4 C41 C42 -90.6(4) . . . . ?
C31 N4 C44 C43 93.5(4) . . . . ?
C41 N4 C31 N3 -5.2(5) . . . . ?
C41 N4 C31 C32 177.8(3) . . . . ?
C41 N4 C44 C43 -57.6(4) . . . . ?
C42 N44 C43 C44 -57.2(4) . . . . ?
C42 N44 C45 C46 67.1(4) . . . . ?
C43 N44 C42 C41 58.0(3) . . . . ?
C43 N44 C45 C46 -171.0(3) . . . . ?
C44 N4 C31 N3 -153.0(3) . . . . ?
C44 N4 C31 C32 30.0(5) . . . . ?
C44 N4 C41 C42 61.0(4) . . . . ?
C45 N44 C42 C41 -180.0(3) . . . . ?
C45 N44 C43 C44 179.6(3) . . . . ?
