#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:52:41 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284318 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/93/7159323.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_7159323
loop_
_publ_author_name
'Harinath, Adimulam'
'Karmakar, Himadri'
'Kisan, Devadkar Ajitaro'
'Nayek, Hari Pada'
'Panda, Tarun K.'
_publ_section_title
;
 NHC-Zn alkyl catalyzed cross-dehydrocoupling of amines and silanes.
;
_journal_issue                   20
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4237
_journal_page_last               4244
_journal_paper_doi               10.1039/d3ob00453h
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C73 H78 N8 Zn2'
_chemical_formula_sum            'C73 H78 N8 Zn2'
_chemical_formula_weight         1198.17
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-18 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                113.736(11)
_cell_angle_beta                 104.197(7)
_cell_angle_gamma                95.841(7)
_cell_formula_units_Z            1
_cell_length_a                   11.3098(7)
_cell_length_b                   12.4371(15)
_cell_length_c                   12.7916(13)
_cell_measurement_reflns_used    3019
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.998
_cell_measurement_theta_min      3.977
_cell_volume                     1555.5(3)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11390
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.998
_diffrn_reflns_theta_min         3.977
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95993
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5847
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1490P)²+0.7574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4348
_reflns_number_total             5847
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00453h2.cif
_cod_data_source_block           exp_6384
_cod_depositor_comments
'Adding full bibliography for 7159323--7159324.cif.'
_cod_database_code               7159323
_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.
;
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
C1 C -0.0267(4) 0.1642(3) 0.2565(3) 0.0432(9) Uani 1 1 d . . . . .
C2 C -0.0843(4) 0.2993(4) 0.4069(4) 0.0579(12) Uani 1 1 d . . . . .
H2 H -0.087775 0.372100 0.466140 0.069 Uiso 1 1 calc R U . . .
C3 C -0.1530(4) 0.1894(4) 0.3745(4) 0.0567(11) Uani 1 1 d . . . . .
H3 H -0.213248 0.171445 0.406714 0.068 Uiso 1 1 calc R U . . .
C4 C 0.0874(4) 0.3819(3) 0.3534(4) 0.0453(9) Uani 1 1 d . . . . .
C5 C 0.2074(4) 0.4007(4) 0.4285(4) 0.0526(10) Uani 1 1 d . . . . .
C6 C 0.2960(4) 0.5007(4) 0.4499(4) 0.0596(12) Uani 1 1 d . . . . .
H6 H 0.377268 0.514826 0.498911 0.072 Uiso 1 1 calc R U . . .
C7 C 0.2668(5) 0.5793(4) 0.4008(5) 0.0615(13) Uani 1 1 d . . . . .
C8 C 0.1466(5) 0.5578(4) 0.3297(4) 0.0595(12) Uani 1 1 d . . . . .
H8 H 0.126392 0.609903 0.295989 0.071 Uiso 1 1 calc R U . . .
C9 C 0.0523(4) 0.4600(4) 0.3054(4) 0.0503(10) Uani 1 1 d . . . . .
C10 C -0.0801(5) 0.4454(5) 0.2340(5) 0.0657(13) Uani 1 1 d . . . . .
H10A H -0.114885 0.362067 0.178299 0.099 Uiso 1 1 calc R U . . .
H10B H -0.081332 0.492927 0.190522 0.099 Uiso 1 1 calc R U . . .
H10C H -0.128882 0.471841 0.287509 0.099 Uiso 1 1 calc R U . . .
C11 C 0.3663(6) 0.6837(5) 0.4226(6) 0.0862(19) Uani 1 1 d . . . . .
H11A H 0.417461 0.654702 0.372041 0.129 Uiso 1 1 calc R U . . .
H11B H 0.417568 0.721125 0.505425 0.129 Uiso 1 1 calc R U . . .
H11C H 0.327050 0.741647 0.404241 0.129 Uiso 1 1 calc R U . . .
C12 C 0.2424(5) 0.3168(5) 0.4830(4) 0.0649(13) Uani 1 1 d . . . . .
H12A H 0.183145 0.305478 0.522141 0.097 Uiso 1 1 calc R U . . .
H12B H 0.324629 0.350896 0.540706 0.097 Uiso 1 1 calc R U . . .
H12C H 0.241581 0.240399 0.420771 0.097 Uiso 1 1 calc R U . . .
C13 C -0.1641(4) -0.0194(4) 0.2359(4) 0.0460(9) Uani 1 1 d . . . . .
C14 C -0.2837(4) -0.0725(4) 0.1532(4) 0.0483(9) Uani 1 1 d . . . . .
C15 C -0.3295(4) -0.1945(4) 0.1166(4) 0.0563(11) Uani 1 1 d . . . . .
H15 H -0.407667 -0.233032 0.058928 0.068 Uiso 1 1 calc R U . . .
C16 C -0.2610(5) -0.2602(4) 0.1640(5) 0.0615(12) Uani 1 1 d . . . . .
C17 C -0.1424(5) -0.2041(4) 0.2451(5) 0.0569(11) Uani 1 1 d . . . . .
H17 H -0.095970 -0.248159 0.276074 0.068 Uiso 1 1 calc R U . . .
C18 C -0.0910(4) -0.0847(4) 0.2813(4) 0.0515(10) Uani 1 1 d . . . . .
C19 C 0.0424(5) -0.0259(5) 0.3654(5) 0.0701(14) Uani 1 1 d . . . . .
H19A H 0.072212 -0.077312 0.400381 0.105 Uiso 1 1 calc R U . . .
H19B H 0.043881 0.050406 0.428072 0.105 Uiso 1 1 calc R U . . .
H19C H 0.095226 -0.013853 0.320920 0.105 Uiso 1 1 calc R U . . .
C20 C -0.3150(6) -0.3915(5) 0.1255(7) 0.0901(19) Uani 1 1 d . . . . .
H20A H -0.264801 -0.440143 0.084749 0.135 Uiso 1 1 calc R U . . .
H20B H -0.399117 -0.414329 0.072199 0.135 Uiso 1 1 calc R U . . .
H20C H -0.315353 -0.403345 0.195092 0.135 Uiso 1 1 calc R U . . .
C21 C -0.3648(5) -0.0047(4) 0.1040(5) 0.0616(12) Uani 1 1 d . . . . .
H21A H -0.319693 0.077059 0.135281 0.092 Uiso 1 1 calc R U . . .
H21B H -0.439194 -0.005550 0.127281 0.092 Uiso 1 1 calc R U . . .
H21C H -0.387268 -0.042388 0.017803 0.092 Uiso 1 1 calc R U . . .
C22 C -0.0879(5) 0.1743(4) -0.0447(4) 0.0516(10) Uani 1 1 d . . . . .
C23 C -0.0621(7) 0.2721(5) -0.0698(5) 0.0759(17) Uani 1 1 d . . . . .
H23 H 0.015899 0.294924 -0.075814 0.091 Uiso 1 1 calc R U . . .
C24 C -0.1570(8) 0.3360(6) -0.0860(5) 0.092(2) Uani 1 1 d . . . . .
H24 H -0.142387 0.399062 -0.106141 0.110 Uiso 1 1 calc R U . . .
C25 C -0.2713(8) 0.3045(7) -0.0717(6) 0.096(2) Uani 1 1 d . . . . .
H25 H -0.333381 0.346118 -0.082656 0.116 Uiso 1 1 calc R U . . .
C26 C -0.2919(5) 0.2143(5) -0.0424(6) 0.0828(19) Uani 1 1 d . . . . .
H26 H -0.367758 0.195494 -0.030536 0.099 Uiso 1 1 calc R U . . .
C27 C -0.2036(4) 0.1490(4) -0.0293(4) 0.0582(12) Uani 1 1 d . . . . .
H27 H -0.221245 0.086135 -0.009652 0.070 Uiso 1 1 calc R U . . .
C28 C 0.3255(4) 0.2180(4) 0.1971(4) 0.0582(12) Uani 1 1 d . . . . .
C29 C 0.2891(6) 0.3097(4) 0.1699(5) 0.0676(14) Uani 1 1 d . . . . .
H29 H 0.204541 0.310055 0.146966 0.081 Uiso 1 1 calc R U . . .
C30 C 0.3771(8) 0.4008(5) 0.1764(6) 0.092(2) Uani 1 1 d . . . . .
H30 H 0.351274 0.461642 0.158229 0.111 Uiso 1 1 calc R U . . .
C31 C 0.5048(8) 0.4007(8) 0.2104(6) 0.115(3) Uani 1 1 d . . . . .
H31 H 0.564290 0.460304 0.213505 0.138 Uiso 1 1 calc R U . . .
C32 C 0.5411(7) 0.3095(8) 0.2396(6) 0.107(3) Uani 1 1 d . . . . .
H32 H 0.625612 0.309323 0.263951 0.128 Uiso 1 1 calc R U . . .
C33 C 0.4554(5) 0.2227(6) 0.2326(5) 0.0756(16) Uani 1 1 d . . . . .
H33 H 0.482084 0.162782 0.251952 0.091 Uiso 1 1 calc R U . . .
C35 C 0.6369(13) -0.1004(13) 0.4090(13) 0.091(4) Uiso 0.5 1 d D . P . .
C36 C 0.5148(14) -0.0693(14) 0.3497(14) 0.097(4) Uiso 0.5 1 d D . P . .
C37 C 0.5594(12) -0.0447(11) 0.4570(12) 0.159(4) Uiso 1 1 d D . . . .
C38 C 0.4349(7) -0.0151(7) 0.4007(7) 0.098(2) Uiso 1 1 d D . . . .
C39 C 0.3671(15) 0.0371(15) 0.4621(16) 0.105(5) Uiso 0.5 1 d D . P . .
N1 N -0.1162(3) 0.1085(3) 0.2837(3) 0.0467(8) Uani 1 1 d . . . . .
N2 N -0.0073(3) 0.2827(3) 0.3348(3) 0.0454(8) Uani 1 1 d . . . . .
N3 N -0.0013(3) 0.1026(3) -0.0322(3) 0.0462(8) Uani 1 1 d . . . . .
N4 N 0.2410(4) 0.1295(3) 0.1912(4) 0.0587(10) Uani 1 1 d . . . . .
Zn1 Zn 0.05957(5) 0.08612(5) 0.12703(5) 0.0444(2) Uani 1 1 d . . . . .
H3A H 0.070(4) 0.131(4) -0.041(4) 0.047(12) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N1 C1 N2 103.2(3) . . ?
N1 C1 Zn1 128.0(3) . . ?
N2 C1 Zn1 128.8(3) . . ?
C3 C2 N2 106.7(4) . . ?
C3 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C2 C3 N1 106.4(4) . . ?
C2 C3 H3 126.8 . . ?
N1 C3 H3 126.8 . . ?
C9 C4 C5 122.9(4) . . ?
C9 C4 N2 118.9(4) . . ?
C5 C4 N2 117.9(4) . . ?
C4 C5 C6 117.0(5) . . ?
C4 C5 C12 122.0(4) . . ?
C6 C5 C12 121.0(4) . . ?
C7 C6 C5 122.4(5) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C8 C7 C6 118.1(4) . . ?
C8 C7 C11 121.1(5) . . ?
C6 C7 C11 120.7(5) . . ?
C7 C8 C9 122.7(5) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C4 C9 C8 116.9(4) . . ?
C4 C9 C10 122.5(4) . . ?
C8 C9 C10 120.6(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 122.1(4) . . ?
C14 C13 N1 119.6(4) . . ?
C18 C13 N1 118.2(4) . . ?
C13 C14 C15 117.5(4) . . ?
C13 C14 C21 123.4(4) . . ?
C15 C14 C21 119.2(4) . . ?
C16 C15 C14 121.6(5) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 C20 120.7(5) . . ?
C15 C16 C20 120.4(5) . . ?
C18 C17 C16 121.8(5) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 118.0(4) . . ?
C17 C18 C19 121.2(4) . . ?
C13 C18 C19 120.7(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 117.9(5) . . ?
C27 C22 N3 119.2(4) . . ?
C23 C22 N3 122.9(5) . . ?
C22 C23 C24 119.0(6) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 120.1(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 119.9(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.3(7) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 121.6(5) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
N4 C28 C29 121.5(5) . . ?
N4 C28 C33 121.5(5) . . ?
C29 C28 C33 117.0(5) . . ?
C30 C29 C28 121.1(6) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 119.9(7) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 118.8(6) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C33 C32 C31 120.4(7) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C28 122.7(7) . . ?
C32 C33 H33 118.6 . . ?
C28 C33 H33 118.6 . . ?
C37 C35 C39 45.8(9) . 2_656 ?
C37 C35 C36 49.9(9) . . ?
C39 C35 C36 95.6(11) 2_656 . ?
C37 C36 C38 75.5(10) . . ?
C37 C36 C35 53.3(9) . . ?
C38 C36 C35 128.8(13) . . ?
C39 C37 C36 154.8(15) 2_656 . ?
C39 C37 C35 78.3(13) 2_656 . ?
C36 C37 C35 76.8(12) . . ?
C39 C37 C38 150.0(13) 2_656 . ?
C36 C37 C38 54.9(8) . . ?
C35 C37 C38 131.7(13) . . ?
C39 C37 C38 50.3(9) 2_656 2_656 ?
C36 C37 C38 154.6(12) . 2_656 ?
C35 C37 C38 128.6(13) . 2_656 ?
C38 C37 C38 99.8(8) . 2_656 ?
C39 C38 C36 172.5(13) . . ?
C39 C38 C37 122.9(11) . . ?
C36 C38 C37 49.6(8) . . ?
C39 C38 C37 42.8(8) . 2_656 ?
C36 C38 C37 129.8(11) . 2_656 ?
C37 C38 C37 80.2(8) . 2_656 ?
C37 C39 C38 86.9(13) 2_656 . ?
C37 C39 C35 55.9(10) 2_656 2_656 ?
C38 C39 C35 142.7(16) . 2_656 ?
C1 N1 C3 112.2(3) . . ?
C1 N1 C13 127.1(3) . . ?
C3 N1 C13 120.5(3) . . ?
C1 N2 C2 111.6(3) . . ?
C1 N2 C4 127.0(3) . . ?
C2 N2 C4 121.2(3) . . ?
C22 N3 Zn1 120.5(3) . . ?
C22 N3 Zn1 119.5(3) . 2 ?
Zn1 N3 Zn1 89.15(14) . 2 ?
C22 N3 H3A 109(3) . . ?
Zn1 N3 H3A 104(3) . . ?
Zn1 N3 H3A 113(3) 2 . ?
C28 N4 Zn1 131.3(4) . . ?
N4 Zn1 C1 113.12(16) . . ?
N4 Zn1 N3 110.88(16) . . ?
C1 Zn1 N3 116.89(15) . . ?
N4 Zn1 N3 108.68(15) . 2 ?
C1 Zn1 N3 114.28(15) . 2 ?
N3 Zn1 N3 90.85(14) . 2 ?
N4 Zn1 Zn1 118.81(12) . 2 ?
C1 Zn1 Zn1 127.96(11) . 2 ?
N3 Zn1 Zn1 45.68(9) . 2 ?
N3 Zn1 Zn1 45.18(10) 2 2 ?
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
C1 N1 1.360(5) . ?
C1 N2 1.364(5) . ?
C1 Zn1 2.080(4) . ?
C2 C3 1.346(6) . ?
C2 N2 1.390(5) . ?
C2 H2 0.9300 . ?
C3 N1 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C9 1.385(6) . ?
C4 C5 1.391(6) . ?
C4 N2 1.448(5) . ?
C5 C6 1.401(6) . ?
C5 C12 1.506(7) . ?
C6 C7 1.384(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.367(7) . ?
C7 C11 1.513(6) . ?
C8 C9 1.408(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.500(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.393(6) . ?
C13 C18 1.401(6) . ?
C13 N1 1.441(5) . ?
C14 C15 1.393(6) . ?
C14 C21 1.499(6) . ?
C15 C16 1.390(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(7) . ?
C16 C20 1.511(7) . ?
C17 C18 1.377(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.521(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.393(7) . ?
C22 C23 1.397(7) . ?
C22 N3 1.413(5) . ?
C23 C24 1.423(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.335(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N4 1.347(6) . ?
C28 C29 1.391(8) . ?
C28 C33 1.414(7) . ?
C29 C30 1.391(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.403(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.398(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.335(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C35 C37 1.293(13) . ?
C35 C39 1.53(2) 2_656 ?
C35 C36 1.57(2) . ?
C36 C37 1.233(18) . ?
C36 C38 1.324(13) . ?
C37 C39 1.120(18) 2_656 ?
C37 C38 1.567(13) . ?
C37 C38 1.648(15) 2_656 ?
C38 C39 1.271(13) . ?
N3 Zn1 2.083(4) . ?
N3 Zn1 2.101(3) 2 ?
N3 H3A 0.90(5) . ?
N4 Zn1 1.941(4) . ?
Zn1 Zn1 2.9370(12) 2 ?
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
N2 C2 C3 N1 0.1(6) . . . . ?
C9 C4 C5 C6 -3.2(6) . . . . ?
N2 C4 C5 C6 -176.9(4) . . . . ?
C9 C4 C5 C12 177.9(4) . . . . ?
N2 C4 C5 C12 4.2(6) . . . . ?
C4 C5 C6 C7 0.9(7) . . . . ?
C12 C5 C6 C7 179.8(4) . . . . ?
C5 C6 C7 C8 0.5(7) . . . . ?
C5 C6 C7 C11 -177.8(4) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
C11 C7 C8 C9 178.6(4) . . . . ?
C5 C4 C9 C8 4.0(6) . . . . ?
N2 C4 C9 C8 177.6(3) . . . . ?
C5 C4 C9 C10 -174.1(4) . . . . ?
N2 C4 C9 C10 -0.5(6) . . . . ?
C7 C8 C9 C4 -2.5(6) . . . . ?
C7 C8 C9 C10 175.6(4) . . . . ?
C18 C13 C14 C15 0.1(6) . . . . ?
N1 C13 C14 C15 -175.3(4) . . . . ?
C18 C13 C14 C21 179.3(4) . . . . ?
N1 C13 C14 C21 3.9(6) . . . . ?
C13 C14 C15 C16 2.6(7) . . . . ?
C21 C14 C15 C16 -176.6(4) . . . . ?
C14 C15 C16 C17 -3.2(7) . . . . ?
C14 C15 C16 C20 177.9(5) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C20 C16 C17 C18 179.8(5) . . . . ?
C16 C17 C18 C13 1.7(7) . . . . ?
C16 C17 C18 C19 -176.7(5) . . . . ?
C14 C13 C18 C17 -2.3(6) . . . . ?
N1 C13 C18 C17 173.2(4) . . . . ?
C14 C13 C18 C19 176.1(4) . . . . ?
N1 C13 C18 C19 -8.4(6) . . . . ?
C27 C22 C23 C24 -4.0(7) . . . . ?
N3 C22 C23 C24 177.3(5) . . . . ?
C22 C23 C24 C25 2.8(9) . . . . ?
C23 C24 C25 C26 0.3(10) . . . . ?
C24 C25 C26 C27 -2.0(10) . . . . ?
C25 C26 C27 C22 0.7(9) . . . . ?
C23 C22 C27 C26 2.3(7) . . . . ?
N3 C22 C27 C26 -178.9(4) . . . . ?
N4 C28 C29 C30 179.9(5) . . . . ?
C33 C28 C29 C30 0.7(7) . . . . ?
C28 C29 C30 C31 0.3(8) . . . . ?
C29 C30 C31 C32 -1.3(10) . . . . ?
C30 C31 C32 C33 1.4(11) . . . . ?
C31 C32 C33 C28 -0.5(10) . . . . ?
N4 C28 C33 C32 -179.8(5) . . . . ?
C29 C28 C33 C32 -0.6(8) . . . . ?
C39 C35 C36 C37 -2.8(12) 2_656 . . . ?
C37 C35 C36 C38 -2.2(14) . . . . ?
C39 C35 C36 C38 -5.1(19) 2_656 . . . ?
C38 C36 C37 C39 -173(4) . . . 2_656 ?
C35 C36 C37 C39 9(4) . . . 2_656 ?
C38 C36 C37 C35 178.2(12) . . . . ?
C35 C36 C37 C38 -178.2(12) . . . . ?
C38 C36 C37 C38 -4(3) . . . 2_656 ?
C35 C36 C37 C38 178(3) . . . 2_656 ?
C36 C35 C37 C39 -176.1(16) . . . 2_656 ?
C39 C35 C37 C36 176.1(16) 2_656 . . . ?
C39 C35 C37 C38 178(2) 2_656 . . . ?
C36 C35 C37 C38 2.0(13) . . . . ?
C39 C35 C37 C38 -2.8(12) 2_656 . . 2_656 ?
C36 C35 C37 C38 -178.9(18) . . . 2_656 ?
C35 C36 C38 C37 1.9(12) . . . . ?
C37 C36 C38 C37 2.2(18) . . . 2_656 ?
C35 C36 C38 C37 4(2) . . . 2_656 ?
C39 C37 C38 C39 -7(4) 2_656 . . . ?
C36 C37 C38 C39 179.3(15) . . . . ?
C35 C37 C38 C39 177.0(15) . . . . ?
C38 C37 C38 C39 -2.4(14) 2_656 . . . ?
C39 C37 C38 C36 174(3) 2_656 . . . ?
C35 C37 C38 C36 -2.4(15) . . . . ?
C38 C37 C38 C36 178.3(14) 2_656 . . . ?
C39 C37 C38 C37 -4(3) 2_656 . . 2_656 ?
C36 C37 C38 C37 -178.3(14) . . . 2_656 ?
C35 C37 C38 C37 179.3(19) . . . 2_656 ?
C38 C37 C38 C37 0.000(1) 2_656 . . 2_656 ?
C37 C38 C39 C37 3(2) . . . 2_656 ?
C37 C38 C39 C35 7(3) . . . 2_656 ?
C37 C38 C39 C35 3.9(16) 2_656 . . 2_656 ?
N2 C1 N1 C3 0.9(5) . . . . ?
Zn1 C1 N1 C3 -179.4(3) . . . . ?
N2 C1 N1 C13 -173.7(4) . . . . ?
Zn1 C1 N1 C13 6.0(6) . . . . ?
C2 C3 N1 C1 -0.7(6) . . . . ?
C2 C3 N1 C13 174.4(4) . . . . ?
C14 C13 N1 C1 -106.9(5) . . . . ?
C18 C13 N1 C1 77.5(6) . . . . ?
C14 C13 N1 C3 78.9(5) . . . . ?
C18 C13 N1 C3 -96.7(5) . . . . ?
N1 C1 N2 C2 -0.9(5) . . . . ?
Zn1 C1 N2 C2 179.5(3) . . . . ?
N1 C1 N2 C4 173.7(4) . . . . ?
Zn1 C1 N2 C4 -6.0(6) . . . . ?
C3 C2 N2 C1 0.5(6) . . . . ?
C3 C2 N2 C4 -174.4(4) . . . . ?
C9 C4 N2 C1 104.1(5) . . . . ?
C5 C4 N2 C1 -81.9(5) . . . . ?
C9 C4 N2 C2 -81.8(5) . . . . ?
C5 C4 N2 C2 92.1(5) . . . . ?
C27 C22 N3 Zn1 -57.5(5) . . . . ?
C23 C22 N3 Zn1 121.2(4) . . . . ?
C27 C22 N3 Zn1 50.8(5) . . . 2 ?
C23 C22 N3 Zn1 -130.5(4) . . . 2 ?
C29 C28 N4 Zn1 10.0(7) . . . . ?
C33 C28 N4 Zn1 -170.8(4) . . . . ?
