#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:55:15 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/20/7062099.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_7062099
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         'C30 H18 N3 O6 Zn, C7 H15 N2'
_chemical_formula_sum            'C37 H33 N5 O6 Zn'
_chemical_formula_weight         709.05
_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             2022-04-21
_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                94.784(2)
_cell_angle_beta                 90.751(2)
_cell_angle_gamma                103.734(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6687(3)
_cell_length_b                   12.7174(4)
_cell_length_c                   13.5705(3)
_cell_measurement_reflns_used    10233
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.2950
_cell_measurement_theta_min      3.0370
_cell_volume                     1614.35(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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 0.905
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -46.00   1.00   30.00    --  -14.36 150.00-107.06   42
  2  ω    -92.00 -55.00   1.00   30.00    --  -14.36 155.00 105.53   37
  3  ω    -12.00  88.00   1.00   30.00    --   14.52  37.00 -60.00  100
  4  ω     -4.00  67.00   1.00   30.00    --   14.52-117.00  92.65   71
  5  ω     40.00  80.00   1.00   30.00    --   14.52-178.00-120.00   40
  6  ω    -19.00  85.00   1.00   30.00    --   14.52  77.00 120.00  104
  7  ω     -3.00  91.00   1.00   30.00    --   14.52  37.00  30.00   94
  8  ω    -75.00 104.00   1.00   30.00    --   14.52   0.00-150.00  179
;
_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      0.0688061000
_diffrn_orient_matrix_UB_12      0.0203820000
_diffrn_orient_matrix_UB_13      -0.0180976000
_diffrn_orient_matrix_UB_21      -0.0053281000
_diffrn_orient_matrix_UB_22      0.0538695000
_diffrn_orient_matrix_UB_23      0.0139222000
_diffrn_orient_matrix_UB_31      0.0307752000
_diffrn_orient_matrix_UB_32      -0.0023636000
_diffrn_orient_matrix_UB_33      0.0472534000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29798
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.463
_diffrn_reflns_theta_min         2.336
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0406
_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)+(0.0440P)²+1.0861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7499
_reflns_number_total             8862
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04668g2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7062097--7062109.cif.'
_cod_database_code               7062099
_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   0.923
_shelx_estimated_absorpt_t_min   0.710
_reflns_odcompleteness_completeness 99.89
_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:
 C42(H42A,H42B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
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), C31(H31), C32(H32), C33(H33),
  C34(H34), C36(H36), C37(H37)
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 1.307
_oxdiff_exptl_absorpt_empirical_full_min 0.705
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 0.45066(2) 0.25318(2) 0.77861(2) 0.02307(7) Uani 1 1 d . . . . .
O1 O 0.66470(14) 0.28453(11) 0.78156(11) 0.0277(3) Uani 1 1 d . . . . .
O2 O 0.34086(16) 0.19671(11) 0.89533(10) 0.0302(3) Uani 1 1 d . . . . .
O3 O 0.30194(16) 0.25605(12) 0.67894(10) 0.0301(3) Uani 1 1 d . . . . .
O11 O 0.86480(14) 0.41298(12) 0.80976(11) 0.0307(3) Uani 1 1 d . . . . .
O22 O 0.2615(2) 0.05070(15) 0.97689(14) 0.0537(5) Uani 1 1 d . . . . .
O33 O 0.48207(17) 0.34731(17) 0.59529(14) 0.0506(5) Uani 1 1 d . . . . .
N1 N 0.50633(16) 0.42246(12) 0.83422(11) 0.0217(3) Uani 1 1 d . . . . .
N2 N 0.45802(17) 0.08322(13) 0.76153(12) 0.0248(3) Uani 1 1 d . . . . .
N3 N 0.11025(18) 0.30932(14) 0.55894(12) 0.0279(3) Uani 1 1 d . . . . .
N4 N 0.9787(2) 0.22832(15) 0.74491(13) 0.0304(4) Uani 1 1 d . . . . .
H4A H 1.026(3) 0.231(2) 0.690(2) 0.042(7) Uiso 1 1 d . . . . .
H4B H 0.953(3) 0.291(3) 0.774(2) 0.063(9) Uiso 1 1 d . . . . .
N5 N 0.9739(2) 0.04912(14) 0.75989(13) 0.0316(4) Uani 1 1 d . . . . .
C10 C 0.4199(2) 0.48912(15) 0.86534(13) 0.0226(3) Uani 1 1 d . . . . .
C11 C 0.2707(2) 0.44846(17) 0.85861(15) 0.0289(4) Uani 1 1 d . . . . .
H11 H 0.231736 0.378064 0.830909 0.035 Uiso 1 1 calc R . . . .
C12 C 0.1835(2) 0.51296(19) 0.89297(16) 0.0330(4) Uani 1 1 d . . . . .
H12 H 0.085155 0.486225 0.888321 0.040 Uiso 1 1 calc R . . . .
C13 C 0.2417(2) 0.61922(18) 0.93518(15) 0.0340(5) Uani 1 1 d . . . . .
H13 H 0.181209 0.661804 0.958821 0.041 Uiso 1 1 calc R . . . .
C14 C 0.3850(2) 0.66095(17) 0.94210(15) 0.0314(4) Uani 1 1 d . . . . .
H14 H 0.421541 0.731367 0.970606 0.038 Uiso 1 1 calc R . . . .
C15 C 0.4790(2) 0.59723(16) 0.90588(14) 0.0254(4) Uani 1 1 d . . . . .
C16 C 0.6284(2) 0.63565(16) 0.90993(15) 0.0298(4) Uani 1 1 d . . . . .
H16 H 0.669949 0.706526 0.935299 0.036 Uiso 1 1 calc R . . . .
C17 C 0.7116(2) 0.56848(16) 0.87652(14) 0.0273(4) Uani 1 1 d . . . . .
H17 H 0.810220 0.593079 0.877616 0.033 Uiso 1 1 calc R . . . .
C18 C 0.6456(2) 0.46132(15) 0.84034(13) 0.0222(3) Uani 1 1 d . . . . .
C19 C 0.73329(19) 0.38059(15) 0.80759(14) 0.0234(4) Uani 1 1 d . . . . .
C20 C 0.5270(2) 0.03059(16) 0.69329(15) 0.0274(4) Uani 1 1 d . . . . .
C21 C 0.5985(2) 0.08788(18) 0.61723(16) 0.0326(4) Uani 1 1 d . . . . .
H21 H 0.597984 0.160424 0.613097 0.039 Uiso 1 1 calc R . . . .
C22 C 0.6689(3) 0.0358(2) 0.54920(18) 0.0407(5) Uani 1 1 d . . . . .
H22 H 0.717238 0.073855 0.499385 0.049 Uiso 1 1 calc R . . . .
C23 C 0.6690(3) -0.0741(2) 0.55376(19) 0.0441(6) Uani 1 1 d . . . . .
H23 H 0.716951 -0.108124 0.506833 0.053 Uiso 1 1 calc R . . . .
C24 C 0.6000(3) -0.1308(2) 0.62569(19) 0.0432(5) Uani 1 1 d . . . . .
H24 H 0.600180 -0.203751 0.627468 0.052 Uiso 1 1 calc R . . . .
C25 C 0.5273(2) -0.08032(17) 0.69853(17) 0.0352(5) Uani 1 1 d . . . . .
C26 C 0.4555(3) -0.13368(19) 0.7763(2) 0.0457(6) Uani 1 1 d . . . . .
H26 H 0.452322 -0.206711 0.781291 0.055 Uiso 1 1 calc R . . . .
C27 C 0.3907(3) -0.07871(19) 0.84443(19) 0.0434(6) Uani 1 1 d . . . . .
H27 H 0.344337 -0.113296 0.896746 0.052 Uiso 1 1 calc R . . . .
C28 C 0.3947(2) 0.03121(16) 0.83451(15) 0.0290(4) Uani 1 1 d . . . . .
C29 C 0.3253(2) 0.09701(17) 0.90934(15) 0.0309(4) Uani 1 1 d . . . . .
C30 C 0.0131(2) 0.33724(16) 0.49786(14) 0.0278(4) Uani 1 1 d . . . . .
C31 C -0.1331(2) 0.30967(18) 0.52065(16) 0.0337(4) Uani 1 1 d . . . . .
H31 H -0.161181 0.273986 0.576810 0.040 Uiso 1 1 calc R . . . .
C32 C -0.2330(2) 0.33492(19) 0.46113(18) 0.0384(5) Uani 1 1 d . . . . .
H32 H -0.328616 0.316029 0.476552 0.046 Uiso 1 1 calc R . . . .
C33 C -0.1914(3) 0.38960(19) 0.37627(17) 0.0386(5) Uani 1 1 d . . . . .
H33 H -0.260469 0.405827 0.335803 0.046 Uiso 1 1 calc R . . . .
C34 C -0.0529(3) 0.41896(19) 0.35253(16) 0.0375(5) Uani 1 1 d . . . . .
H34 H -0.027684 0.455400 0.296390 0.045 Uiso 1 1 calc R . . . .
C35 C 0.0542(2) 0.39425(17) 0.41320(15) 0.0305(4) Uani 1 1 d . . . . .
C36 C 0.2007(3) 0.42527(19) 0.39522(16) 0.0376(5) Uani 1 1 d . . . . .
H36 H 0.231793 0.463259 0.340837 0.045 Uiso 1 1 calc R . . . .
C37 C 0.2974(2) 0.39947(18) 0.45787(16) 0.0350(5) Uani 1 1 d . . . . .
H37 H 0.394547 0.420330 0.447156 0.042 Uiso 1 1 calc R . . . .
C38 C 0.2467(2) 0.34069(16) 0.53883(14) 0.0274(4) Uani 1 1 d . . . . .
C39 C 0.3534(2) 0.31383(17) 0.60861(15) 0.0300(4) Uani 1 1 d . . . . .
C41 C 0.9434(2) 0.14083(16) 0.79267(14) 0.0277(4) Uani 1 1 d . . . . .
C42 C 0.8727(2) 0.14977(18) 0.88951(15) 0.0323(4) Uani 1 1 d . . . . .
H42A H 0.814797 0.079138 0.902435 0.039 Uiso 1 1 calc R . . . .
H42B H 0.810720 0.199340 0.886545 0.039 Uiso 1 1 calc R . . . .
C43 C 0.9847(3) 0.1912(2) 0.97279(16) 0.0427(6) Uani 1 1 d . . . . .
H43A H 1.048901 0.144097 0.973305 0.064 Uiso 1 1 calc GR . . . .
H43B H 0.938683 0.192154 1.035008 0.064 Uiso 1 1 calc GR . . . .
H43C H 1.036963 0.263420 0.962476 0.064 Uiso 1 1 calc GR . . . .
C51 C 0.9455(3) -0.05083(19) 0.81209(19) 0.0464(6) Uani 1 1 d . . . . .
H51A H 1.005077 -0.040782 0.871815 0.056 Uiso 1 1 calc R . . . .
H51B H 0.846328 -0.071598 0.829537 0.056 Uiso 1 1 calc R . . . .
C52 C 0.9805(4) -0.1332(2) 0.7404(3) 0.0725(10) Uani 1 1 d . . . . .
H52A H 1.039666 -0.172802 0.772748 0.087 Uiso 1 1 calc R . . . .
H52B H 0.893620 -0.184652 0.715670 0.087 Uiso 1 1 calc R . . . .
C53 C 1.0550(4) -0.0821(2) 0.6589(2) 0.0670(9) Uani 1 1 d . . . . .
H53A H 1.013554 -0.120083 0.596552 0.080 Uiso 1 1 calc R . . . .
H53B H 1.154474 -0.084370 0.662751 0.080 Uiso 1 1 calc R . . . .
C54 C 1.0425(3) 0.03420(19) 0.66485(16) 0.0371(5) Uani 1 1 d . . . . .
H54A H 1.135607 0.083872 0.664264 0.045 Uiso 1 1 calc R . . . .
H54B H 0.984298 0.046015 0.609993 0.045 Uiso 1 1 calc R . . . .
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 78.84(6) . . ?
O1 Zn1 N2 85.37(6) . . ?
O2 Zn1 O1 120.69(6) . . ?
O2 Zn1 N1 97.00(6) . . ?
O2 Zn1 N2 78.84(6) . . ?
O3 Zn1 O1 135.26(6) . . ?
O3 Zn1 O2 103.95(6) . . ?
O3 Zn1 N1 99.77(6) . . ?
O3 Zn1 N2 101.49(6) . . ?
N1 Zn1 N2 158.72(6) . . ?
C19 O1 Zn1 117.81(12) . . ?
C29 O2 Zn1 118.35(13) . . ?
C39 O3 Zn1 111.44(13) . . ?
C10 N1 Zn1 129.64(12) . . ?
C18 N1 Zn1 111.43(12) . . ?
C18 N1 C10 118.88(16) . . ?
C20 N2 Zn1 129.33(13) . . ?
C28 N2 Zn1 110.86(13) . . ?
C28 N2 C20 119.55(17) . . ?
C38 N3 C30 117.81(17) . . ?
H4A N4 H4B 120(3) . . ?
C41 N4 H4A 122.9(17) . . ?
C41 N4 H4B 116.7(19) . . ?
C41 N5 C51 125.11(18) . . ?
C41 N5 C54 123.26(18) . . ?
C54 N5 C51 111.63(18) . . ?
N1 C10 C11 119.32(17) . . ?
N1 C10 C15 120.72(17) . . ?
C11 C10 C15 119.94(17) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.84(19) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.18(19) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.18(19) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 118.47(18) . . ?
C16 C15 C10 118.38(17) . . ?
C16 C15 C14 123.14(19) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.65(18) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.73(18) . . ?
C18 C17 H17 120.6 . . ?
N1 C18 C17 123.58(17) . . ?
N1 C18 C19 115.32(16) . . ?
C17 C18 C19 121.08(17) . . ?
O1 C19 C18 116.49(16) . . ?
O11 C19 O1 125.21(17) . . ?
O11 C19 C18 118.29(17) . . ?
N2 C20 C21 119.19(18) . . ?
N2 C20 C25 120.92(19) . . ?
C21 C20 C25 119.89(19) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(2) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.9(2) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.7(2) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 118.5(2) . . ?
C26 C25 C20 117.7(2) . . ?
C26 C25 C24 123.7(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(2) . . ?
C28 C27 H27 120.5 . . ?
N2 C28 C27 122.6(2) . . ?
N2 C28 C29 116.16(17) . . ?
C27 C28 C29 121.20(19) . . ?
O2 C29 C28 115.71(17) . . ?
O22 C29 O2 126.1(2) . . ?
O22 C29 C28 118.22(19) . . ?
N3 C30 C31 119.00(18) . . ?
N3 C30 C35 122.21(19) . . ?
C31 C30 C35 118.78(19) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.7(2) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(2) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 119.0(2) . . ?
C36 C35 C30 117.50(19) . . ?
C36 C35 C34 123.5(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.98(19) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.7 . . ?
C36 C37 C38 118.6(2) . . ?
C38 C37 H37 120.7 . . ?
N3 C38 C37 123.85(19) . . ?
N3 C38 C39 117.55(17) . . ?
C37 C38 C39 118.58(19) . . ?
O3 C39 C38 116.35(18) . . ?
O33 C39 O3 124.4(2) . . ?
O33 C39 C38 119.26(19) . . ?
N4 C41 N5 121.87(18) . . ?
N4 C41 C42 117.73(18) . . ?
N5 C41 C42 120.33(18) . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C41 C42 C43 110.06(18) . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C51 H51A 110.9 . . ?
N5 C51 H51B 110.9 . . ?
H51A C51 H51B 108.9 . . ?
C52 C51 N5 104.2(2) . . ?
C52 C51 H51A 110.9 . . ?
C52 C51 H51B 110.9 . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 C51 110.3(2) . . ?
C53 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C52 C53 H53A 110.1 . . ?
C52 C53 H53B 110.1 . . ?
C52 C53 C54 108.2(2) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
N5 C54 C53 104.19(19) . . ?
N5 C54 H54A 110.9 . . ?
N5 C54 H54B 110.9 . . ?
C53 C54 H54A 110.9 . . ?
C53 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
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 2.0116(13) . ?
Zn1 O2 2.0059(14) . ?
Zn1 O3 1.9699(14) . ?
Zn1 N1 2.1592(16) . ?
Zn1 N2 2.1727(16) . ?
O1 C19 1.263(2) . ?
O2 C29 1.272(2) . ?
O3 C39 1.286(2) . ?
O11 C19 1.239(2) . ?
O22 C29 1.225(3) . ?
O33 C39 1.237(3) . ?
N1 C10 1.371(2) . ?
N1 C18 1.318(2) . ?
N2 C20 1.369(2) . ?
N2 C28 1.314(2) . ?
N3 C30 1.372(3) . ?
N3 C38 1.324(3) . ?
N4 H4A 0.88(3) . ?
N4 H4B 0.95(3) . ?
N4 C41 1.312(3) . ?
N5 C41 1.314(3) . ?
N5 C51 1.477(3) . ?
N5 C54 1.476(3) . ?
C10 C11 1.411(3) . ?
C10 C15 1.419(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.404(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.360(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.421(3) . ?
C15 C16 1.409(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.361(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.405(3) . ?
C18 C19 1.523(3) . ?
C20 C21 1.407(3) . ?
C20 C25 1.419(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.405(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.351(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.418(3) . ?
C25 C26 1.404(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.361(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.407(3) . ?
C28 C29 1.525(3) . ?
C30 C31 1.418(3) . ?
C30 C35 1.420(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.363(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.409(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.352(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.423(3) . ?
C35 C36 1.408(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.370(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.408(3) . ?
C38 C39 1.507(3) . ?
C41 C42 1.498(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.525(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.472(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.443(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.507(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
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
N4 H4A N3 0.88(3) 2.19(3) 2.991(2) 152(2) 1_655 yes
N4 H4B O11 0.95(3) 1.97(3) 2.900(2) 167(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
_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 -177.41(15) . . . . ?
Zn1 O1 C19 C18 3.7(2) . . . . ?
Zn1 O2 C29 O22 180.0(2) . . . . ?
Zn1 O2 C29 C28 0.5(2) . . . . ?
Zn1 O3 C39 O33 12.0(3) . . . . ?
Zn1 O3 C39 C38 -168.27(13) . . . . ?
Zn1 N1 C10 C11 -3.0(2) . . . . ?
Zn1 N1 C10 C15 175.71(12) . . . . ?
Zn1 N1 C18 C17 -178.35(14) . . . . ?
Zn1 N1 C18 C19 0.13(19) . . . . ?
Zn1 N2 C20 C21 -4.5(3) . . . . ?
Zn1 N2 C20 C25 175.45(15) . . . . ?
Zn1 N2 C28 C27 -176.59(19) . . . . ?
Zn1 N2 C28 C29 3.2(2) . . . . ?
N1 C10 C11 C12 177.50(18) . . . . ?
N1 C10 C15 C14 -176.53(17) . . . . ?
N1 C10 C15 C16 2.3(3) . . . . ?
N1 C18 C19 O1 -2.5(2) . . . . ?
N1 C18 C19 O11 178.56(16) . . . . ?
N2 C20 C21 C22 179.4(2) . . . . ?
N2 C20 C25 C24 179.8(2) . . . . ?
N2 C20 C25 C26 -0.5(3) . . . . ?
N2 C28 C29 O2 -2.7(3) . . . . ?
N2 C28 C29 O22 177.9(2) . . . . ?
N3 C30 C31 C32 -179.2(2) . . . . ?
N3 C30 C35 C34 179.07(19) . . . . ?
N3 C30 C35 C36 -2.2(3) . . . . ?
N3 C38 C39 O3 4.4(3) . . . . ?
N3 C38 C39 O33 -175.9(2) . . . . ?
N4 C41 C42 C43 -85.1(2) . . . . ?
N5 C41 C42 C43 92.0(2) . . . . ?
N5 C51 C52 C53 12.0(4) . . . . ?
C10 N1 C18 C17 -0.6(3) . . . . ?
C10 N1 C18 C19 177.93(15) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C10 C15 C16 C17 -0.9(3) . . . . ?
C11 C10 C15 C14 2.2(3) . . . . ?
C11 C10 C15 C16 -178.96(17) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 C10 -1.7(3) . . . . ?
C13 C14 C15 C16 179.46(19) . . . . ?
C14 C15 C16 C17 177.93(19) . . . . ?
C15 C10 C11 C12 -1.2(3) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C16 C17 C18 N1 2.0(3) . . . . ?
C16 C17 C18 C19 -176.41(17) . . . . ?
C17 C18 C19 O1 176.03(17) . . . . ?
C17 C18 C19 O11 -2.9(3) . . . . ?
C18 N1 C10 C11 179.67(17) . . . . ?
C18 N1 C10 C15 -1.6(3) . . . . ?
C20 N2 C28 C27 -2.0(3) . . . . ?
C20 N2 C28 C29 177.77(17) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
C20 C25 C26 C27 -1.1(4) . . . . ?
C21 C20 C25 C24 -0.3(3) . . . . ?
C21 C20 C25 C26 179.4(2) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C20 0.9(4) . . . . ?
C23 C24 C25 C26 -178.9(3) . . . . ?
C24 C25 C26 C27 178.7(3) . . . . ?
C25 C20 C21 C22 -0.5(3) . . . . ?
C25 C26 C27 C28 1.1(4) . . . . ?
C26 C27 C28 N2 0.5(4) . . . . ?
C26 C27 C28 C29 -179.3(2) . . . . ?
C27 C28 C29 O2 177.1(2) . . . . ?
C27 C28 C29 O22 -2.4(3) . . . . ?
C28 N2 C20 C21 -177.94(19) . . . . ?
C28 N2 C20 C25 2.0(3) . . . . ?
C30 N3 C38 C37 -0.9(3) . . . . ?
C30 N3 C38 C39 177.51(17) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C30 C35 C36 C37 0.5(3) . . . . ?
C31 C30 C35 C34 -1.8(3) . . . . ?
C31 C30 C35 C36 176.9(2) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C33 C34 C35 C30 0.8(3) . . . . ?
C33 C34 C35 C36 -177.8(2) . . . . ?
C34 C35 C36 C37 179.2(2) . . . . ?
C35 C30 C31 C32 1.6(3) . . . . ?
C35 C36 C37 C38 0.8(3) . . . . ?
C36 C37 C38 N3 -0.6(3) . . . . ?
C36 C37 C38 C39 -179.1(2) . . . . ?
C37 C38 C39 O3 -177.09(18) . . . . ?
C37 C38 C39 O33 2.7(3) . . . . ?
C38 N3 C30 C31 -176.72(18) . . . . ?
C38 N3 C30 C35 2.4(3) . . . . ?
C41 N5 C51 C52 172.7(3) . . . . ?
C41 N5 C54 C53 -179.7(2) . . . . ?
C51 N5 C41 N4 176.3(2) . . . . ?
C51 N5 C41 C42 -0.7(3) . . . . ?
C51 N5 C54 C53 0.5(3) . . . . ?
C51 C52 C53 C54 -12.2(4) . . . . ?
C52 C53 C54 N5 7.0(4) . . . . ?
C54 N5 C41 N4 -3.5(3) . . . . ?
C54 N5 C41 C42 179.5(2) . . . . ?
C54 N5 C51 C52 -7.5(3) . . . . ?
