#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:40:40 +0200 (Fri 05 de Jul de 2024) $
#$Revision: 293205 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/31/7063154.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_7063154
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         '2(C16 H19 N2 O2 Zn0.5)'
_chemical_formula_sum            'C32 H38 N4 O4 Zn'
_chemical_formula_weight         608.03
_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                104.223(2)
_cell_angle_beta                 94.428(2)
_cell_angle_gamma                94.244(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4859(3)
_cell_length_b                   11.0143(4)
_cell_length_c                   13.4761(3)
_cell_measurement_reflns_used    11198
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.1400
_cell_measurement_theta_min      2.6280
_cell_volume                     1497.23(8)
_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 0.909
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  48.00   1.00    2.50    --   14.21 -77.00 -60.00   85
  2  ω     44.00  91.00   1.00    2.50    --   14.21 178.00 -60.00   47
  3  ω    -28.00  39.00   1.00    2.50    --   14.21  21.00  55.00   67
  4  ω     37.00  77.00   1.00    2.50    --   14.21  37.00-150.00   40
  5  ω     -8.00  86.00   1.00    2.50    --   14.21  37.00  90.00   94
  6  ω    -60.00  40.00   1.00    2.50    --   14.21 -37.00  30.00  100
  7  ω     -3.00  72.00   1.00    2.50    --   14.21  57.00 150.00   75
  8  ω    -77.00 -36.00   1.00    2.50    --  -14.52 133.00 132.55   41
  9  ω    -92.00 -58.00   1.00    2.50    --  -14.52 154.00 -25.90   34
 10  ω    -38.00  19.00   1.00    2.50    --  -14.52 -77.00-150.00   57
;
_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      0.0397290000
_diffrn_orient_matrix_UB_12      -0.0497807000
_diffrn_orient_matrix_UB_13      -0.0131777000
_diffrn_orient_matrix_UB_21      0.0545116000
_diffrn_orient_matrix_UB_22      0.0444527000
_diffrn_orient_matrix_UB_23      0.0068916000
_diffrn_orient_matrix_UB_31      0.0098078000
_diffrn_orient_matrix_UB_32      -0.0007905000
_diffrn_orient_matrix_UB_33      0.0524991000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26192
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.334
_diffrn_reflns_theta_min         2.604
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76694
_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    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         8186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0333
_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)+(0.0273P)²+0.8838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6638
_reflns_number_total             8186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00235k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7063150--7063171.cif.'
_cod_database_code               7063154
_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   0.813
_shelx_estimated_absorpt_t_min   0.626
_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 Ternary CH refined with riding coordinates:
 C23(H23), C43(H43)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B), 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), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), 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 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.667
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 0.500000 0.500000 0.500000 0.01583(6) Uani 1 2 d S T P . .
Zn2 Zn 0.500000 0.500000 1.000000 0.01638(6) Uani 1 2 d S T P . .
O1 O 0.56097(10) 0.57271(10) 0.38207(8) 0.0192(2) Uani 1 1 d . . . . .
O3 O 0.52442(11) 0.58143(10) 0.87988(8) 0.0213(2) Uani 1 1 d . . . . .
O11 O 0.72135(11) 0.58563(11) 0.28317(9) 0.0256(3) Uani 1 1 d . . . . .
O33 O 0.43749(12) 0.70733(11) 0.79033(9) 0.0279(3) Uani 1 1 d . . . . .
N1 N 0.68988(12) 0.41625(12) 0.47205(9) 0.0165(2) Uani 1 1 d . . . . .
N2 N 0.59469(12) 0.66133(12) 0.61782(10) 0.0173(3) Uani 1 1 d . . . . .
H2 H 0.539(2) 0.6759(19) 0.6614(16) 0.034(6) Uiso 1 1 d . . . . .
N3 N 0.31427(12) 0.58812(12) 0.98761(9) 0.0186(3) Uani 1 1 d . . . . .
N4 N 0.41522(13) 0.32732(12) 0.88466(10) 0.0185(3) Uani 1 1 d . . . . .
H4 H 0.3652(18) 0.3592(17) 0.8486(14) 0.022(5) Uiso 1 1 d . . . . .
C10 C 0.75663(14) 0.33867(14) 0.51863(11) 0.0171(3) Uani 1 1 d . . . . .
C11 C 0.70157(15) 0.29227(15) 0.59631(12) 0.0208(3) Uani 1 1 d . . . . .
H11 H 0.620714 0.312896 0.614661 0.025 Uiso 1 1 calc R . . . .
C12 C 0.76800(17) 0.21694(15) 0.64421(12) 0.0244(3) Uani 1 1 d . . . . .
H12 H 0.731785 0.187240 0.695621 0.029 Uiso 1 1 calc R . . . .
C13 C 0.88957(17) 0.18354(16) 0.61743(13) 0.0286(4) Uani 1 1 d . . . . .
H13 H 0.932601 0.131537 0.650635 0.034 Uiso 1 1 calc R . . . .
C14 C 0.94488(17) 0.22685(17) 0.54307(13) 0.0278(4) Uani 1 1 d . . . . .
H14 H 1.025687 0.204591 0.525883 0.033 Uiso 1 1 calc R . . . .
C15 C 0.87979(15) 0.30586(15) 0.49161(12) 0.0213(3) Uani 1 1 d . . . . .
C16 C 0.93120(16) 0.35323(17) 0.41367(13) 0.0279(4) Uani 1 1 d . . . . .
H16 H 1.011310 0.332695 0.393367 0.033 Uiso 1 1 calc R . . . .
C17 C 0.86394(16) 0.42868(16) 0.36828(12) 0.0244(3) Uani 1 1 d . . . . .
H17 H 0.897369 0.460135 0.316661 0.029 Uiso 1 1 calc R . . . .
C18 C 0.74288(14) 0.45909(14) 0.39999(11) 0.0176(3) Uani 1 1 d . . . . .
C19 C 0.66876(14) 0.54643(14) 0.35004(11) 0.0181(3) Uani 1 1 d . . . . .
C21 C 0.70915(17) 0.63528(16) 0.67681(13) 0.0266(3) Uani 1 1 d . . . . .
H21A H 0.775991 0.615086 0.631204 0.032 Uiso 1 1 calc R . . . .
H21B H 0.687567 0.562295 0.702605 0.032 Uiso 1 1 calc R . . . .
C22 C 0.76090(18) 0.74558(16) 0.76702(14) 0.0302(4) Uani 1 1 d . . . . .
H22A H 0.698951 0.758112 0.817588 0.036 Uiso 1 1 calc R . . . .
H22B H 0.839697 0.725467 0.799382 0.036 Uiso 1 1 calc R . . . .
C23 C 0.78761(18) 0.86693(16) 0.73418(14) 0.0298(4) Uani 1 1 d . . . . .
H23 H 0.857093 0.856079 0.689062 0.036 Uiso 1 1 calc R . . . .
C24 C 0.6681(2) 0.89015(17) 0.67323(15) 0.0362(4) Uani 1 1 d . . . . .
H24A H 0.686923 0.963154 0.646761 0.043 Uiso 1 1 calc R . . . .
H24B H 0.600566 0.908163 0.718442 0.043 Uiso 1 1 calc R . . . .
C25 C 0.62131(19) 0.77720(16) 0.58399(13) 0.0308(4) Uani 1 1 d . . . . .
H25A H 0.543617 0.794932 0.548410 0.037 Uiso 1 1 calc R . . . .
H25B H 0.685957 0.764124 0.535663 0.037 Uiso 1 1 calc R . . . .
C26 C 0.8309(2) 0.97769(19) 0.82756(16) 0.0459(5) Uani 1 1 d . . . . .
H26A H 0.763361 0.990494 0.872190 0.069 Uiso 1 1 calc GR . . . .
H26B H 0.850003 1.052390 0.804712 0.069 Uiso 1 1 calc GR . . . .
H26C H 0.906309 0.959494 0.864201 0.069 Uiso 1 1 calc GR . . . .
C30 C 0.20958(14) 0.59489(14) 1.04366(11) 0.0182(3) Uani 1 1 d . . . . .
C31 C 0.20097(16) 0.52474(15) 1.11786(12) 0.0220(3) Uani 1 1 d . . . . .
H31 H 0.265631 0.474699 1.128763 0.026 Uiso 1 1 calc R . . . .
C32 C 0.09682(16) 0.53065(16) 1.17386(12) 0.0247(3) Uani 1 1 d . . . . .
H32 H 0.091679 0.484096 1.222630 0.030 Uiso 1 1 calc R . . . .
C33 C -0.00248(16) 0.60561(16) 1.15917(12) 0.0260(3) Uani 1 1 d . . . . .
H33 H -0.072876 0.607690 1.197309 0.031 Uiso 1 1 calc R . . . .
C34 C 0.00533(16) 0.67513(16) 1.08859(13) 0.0257(3) Uani 1 1 d . . . . .
H34 H -0.059981 0.725153 1.079271 0.031 Uiso 1 1 calc R . . . .
C35 C 0.11128(15) 0.67241(15) 1.02925(12) 0.0214(3) Uani 1 1 d . . . . .
C36 C 0.12211(17) 0.74196(16) 0.95512(13) 0.0266(4) Uani 1 1 d . . . . .
H36 H 0.059030 0.793633 0.944209 0.032 Uiso 1 1 calc R . . . .
C37 C 0.22548(17) 0.73319(16) 0.89948(12) 0.0255(3) Uani 1 1 d . . . . .
H37 H 0.233605 0.778304 0.849970 0.031 Uiso 1 1 calc R . . . .
C38 C 0.31992(15) 0.65484(15) 0.91794(11) 0.0200(3) Uani 1 1 d . . . . .
C39 C 0.43701(15) 0.64730(15) 0.85690(11) 0.0205(3) Uani 1 1 d . . . . .
C41 C 0.33884(17) 0.23569(16) 0.92531(13) 0.0273(4) Uani 1 1 d . . . . .
H41A H 0.278885 0.279592 0.969205 0.033 Uiso 1 1 calc R . . . .
H41B H 0.395963 0.198732 0.967258 0.033 Uiso 1 1 calc R . . . .
C42 C 0.26405(19) 0.13070(18) 0.84079(14) 0.0348(4) Uani 1 1 d . . . . .
H42A H 0.218825 0.071633 0.871771 0.042 Uiso 1 1 calc R . . . .
H42B H 0.200662 0.166312 0.802904 0.042 Uiso 1 1 calc R . . . .
C43 C 0.35299(19) 0.06116(16) 0.76675(14) 0.0311(4) Uani 1 1 d . . . . .
H43 H 0.411811 0.020234 0.805306 0.037 Uiso 1 1 calc R . . . .
C44 C 0.43243(17) 0.15639(16) 0.72626(12) 0.0274(4) Uani 1 1 d . . . . .
H44A H 0.376427 0.192916 0.683175 0.033 Uiso 1 1 calc R . . . .
H44B H 0.494664 0.113727 0.684098 0.033 Uiso 1 1 calc R . . . .
C45 C 0.50284(16) 0.26120(16) 0.81347(12) 0.0243(3) Uani 1 1 d . . . . .
H45A H 0.565553 0.225505 0.851895 0.029 Uiso 1 1 calc R . . . .
H45B H 0.548927 0.321596 0.784290 0.029 Uiso 1 1 calc R . . . .
C46 C 0.2784(2) -0.0401(2) 0.67971(17) 0.0524(6) Uani 1 1 d . . . . .
H46A H 0.219683 -0.001901 0.641180 0.079 Uiso 1 1 calc GR . . . .
H46B H 0.231223 -0.099589 0.707866 0.079 Uiso 1 1 calc GR . . . .
H46C H 0.337239 -0.082565 0.635194 0.079 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 O1 180.0 2_666 . ?
O1 Zn1 N1 102.70(4) 2_666 . ?
O1 Zn1 N1 77.30(4) . . ?
O1 Zn1 N1 77.30(4) 2_666 2_666 ?
O1 Zn1 N1 102.70(4) . 2_666 ?
O1 Zn1 N2 87.67(4) 2_666 . ?
O1 Zn1 N2 92.33(4) 2_666 2_666 ?
O1 Zn1 N2 87.67(4) . 2_666 ?
O1 Zn1 N2 92.33(4) . . ?
N1 Zn1 N1 180.00(2) 2_666 . ?
N2 Zn1 N1 88.33(5) 2_666 . ?
N2 Zn1 N1 88.33(5) . 2_666 ?
N2 Zn1 N1 91.67(5) . . ?
N2 Zn1 N1 91.67(5) 2_666 2_666 ?
N2 Zn1 N2 180.0 . 2_666 ?
O3 Zn2 O3 180.00(6) 2_667 . ?
O3 Zn2 N3 78.35(4) . . ?
O3 Zn2 N3 101.65(4) 2_667 . ?
O3 Zn2 N3 78.35(4) 2_667 2_667 ?
O3 Zn2 N3 101.65(4) . 2_667 ?
O3 Zn2 N4 92.30(5) 2_667 . ?
O3 Zn2 N4 87.70(5) 2_667 2_667 ?
O3 Zn2 N4 92.30(5) . 2_667 ?
O3 Zn2 N4 87.70(5) . . ?
N3 Zn2 N3 180.0 2_667 . ?
N4 Zn2 N3 90.21(5) 2_667 2_667 ?
N4 Zn2 N3 89.80(5) . 2_667 ?
N4 Zn2 N3 89.79(5) 2_667 . ?
N4 Zn2 N3 90.20(5) . . ?
N4 Zn2 N4 180.0 . 2_667 ?
C19 O1 Zn1 118.56(9) . . ?
C39 O3 Zn2 117.52(9) . . ?
C10 N1 Zn1 132.22(10) . . ?
C18 N1 Zn1 109.33(10) . . ?
C18 N1 C10 118.35(13) . . ?
C21 N2 Zn1 115.07(10) . . ?
C25 N2 Zn1 115.65(10) . . ?
C25 N2 C21 110.44(13) . . ?
C30 N3 Zn2 132.56(10) . . ?
C38 N3 Zn2 108.91(10) . . ?
C38 N3 C30 118.13(13) . . ?
C41 N4 Zn2 115.60(9) . . ?
C41 N4 C45 109.79(13) . . ?
C45 N4 Zn2 116.44(10) . . ?
N1 C10 C11 119.15(13) . . ?
N1 C10 C15 121.52(13) . . ?
C11 C10 C15 119.32(14) . . ?
C12 C11 C10 119.59(15) . . ?
C11 C12 C13 121.38(15) . . ?
C14 C13 C12 120.30(16) . . ?
C13 C14 C15 120.30(16) . . ?
C10 C15 C14 119.11(14) . . ?
C16 C15 C10 117.73(15) . . ?
C16 C15 C14 123.16(15) . . ?
C17 C16 C15 119.95(15) . . ?
C16 C17 C18 119.35(14) . . ?
N1 C18 C17 123.08(14) . . ?
N1 C18 C19 117.83(13) . . ?
C17 C18 C19 119.09(13) . . ?
O1 C19 C18 116.91(12) . . ?
O11 C19 O1 126.80(14) . . ?
O11 C19 C18 116.29(13) . . ?
N2 C21 C22 112.94(14) . . ?
C23 C22 C21 112.41(14) . . ?
C22 C23 C26 111.05(15) . . ?
C24 C23 C22 108.85(15) . . ?
C24 C23 C26 111.89(16) . . ?
C23 C24 C25 111.75(16) . . ?
N2 C25 C24 112.50(14) . . ?
N3 C30 C31 119.30(14) . . ?
N3 C30 C35 121.26(14) . . ?
C31 C30 C35 119.43(14) . . ?
C32 C31 C30 119.69(15) . . ?
C31 C32 C33 121.47(15) . . ?
C34 C33 C32 119.48(15) . . ?
C33 C34 C35 121.06(16) . . ?
C34 C35 C30 118.85(15) . . ?
C36 C35 C30 118.47(14) . . ?
C36 C35 C34 122.68(15) . . ?
C37 C36 C35 119.59(16) . . ?
C36 C37 C38 119.05(15) . . ?
N3 C38 C37 123.50(14) . . ?
N3 C38 C39 117.61(14) . . ?
C37 C38 C39 118.88(14) . . ?
O3 C39 C38 117.23(13) . . ?
O33 C39 O3 126.71(14) . . ?
O33 C39 C38 116.05(14) . . ?
N4 C41 C42 112.98(14) . . ?
C43 C42 C41 111.41(15) . . ?
C44 C43 C42 108.88(15) . . ?
C44 C43 C46 111.70(16) . . ?
C46 C43 C42 111.68(17) . . ?
C43 C44 C45 111.82(14) . . ?
N4 C45 C44 112.79(13) . . ?
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 2.0693(10) 2_666 ?
Zn1 O1 2.0694(10) . ?
Zn1 N1 2.2746(12) 2_666 ?
Zn1 N1 2.2746(12) . ?
Zn1 N2 2.1848(13) . ?
Zn1 N2 2.1848(13) 2_666 ?
Zn2 O3 2.0576(10) 2_667 ?
Zn2 O3 2.0576(10) . ?
Zn2 N3 2.2521(13) 2_667 ?
Zn2 N3 2.2521(13) . ?
Zn2 N4 2.2153(13) . ?
Zn2 N4 2.2153(13) 2_667 ?
O1 C19 1.2688(18) . ?
O3 C39 1.2757(19) . ?
O11 C19 1.2391(17) . ?
O33 C39 1.2384(19) . ?
N1 C10 1.3778(19) . ?
N1 C18 1.3207(19) . ?
N2 C21 1.473(2) . ?
N2 C25 1.472(2) . ?
N3 C30 1.3760(19) . ?
N3 C38 1.329(2) . ?
N4 C41 1.476(2) . ?
N4 C45 1.4788(19) . ?
C10 C11 1.415(2) . ?
C10 C15 1.417(2) . ?
C11 C12 1.367(2) . ?
C12 C13 1.402(2) . ?
C13 C14 1.361(2) . ?
C14 C15 1.420(2) . ?
C15 C16 1.408(2) . ?
C16 C17 1.353(2) . ?
C17 C18 1.408(2) . ?
C18 C19 1.527(2) . ?
C21 C22 1.524(2) . ?
C22 C23 1.521(2) . ?
C23 C24 1.517(3) . ?
C23 C26 1.534(2) . ?
C24 C25 1.523(2) . ?
C30 C31 1.410(2) . ?
C30 C35 1.418(2) . ?
C31 C32 1.371(2) . ?
C32 C33 1.407(2) . ?
C33 C34 1.363(2) . ?
C34 C35 1.416(2) . ?
C35 C36 1.406(2) . ?
C36 C37 1.361(2) . ?
C37 C38 1.408(2) . ?
C38 C39 1.526(2) . ?
C41 C42 1.526(2) . ?
C42 C43 1.525(3) . ?
C43 C44 1.521(2) . ?
C43 C46 1.522(3) . ?
C44 C45 1.527(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
N2 H2 O33 0.85(2) 2.08(2) 2.9180(17) 167.4(19) . yes
N4 H4 O11 0.840(19) 2.170(19) 2.9756(18) 160.5(17) 2_666 yes
