#------------------------------------------------------------------------------
#$Date: 2021-12-01 01:11:58 +0200 (Wed, 01 Dec 2021) $
#$Revision: 270946 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565465.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_1565465
loop_
_publ_author_name
'Chandrasekaran, Revathi'
'Pulikkottil, Feba Thomas'
'Elama, Krishna Suresh'
'Rasappan, Ramesh'
_publ_section_title
;
 Direct synthesis and applications of solid silylzinc reagents
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06038D
_journal_year                    2021
_chemical_formula_moiety         'C9 H25 I N2 Si Zn'
_chemical_formula_sum            'C9 H25 I N2 Si Zn'
_chemical_formula_weight         381.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-09 deposited with the CCDC.	2021-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6510(16)
_cell_length_b                   10.2987(8)
_cell_length_c                   8.2925(6)
_cell_measurement_reflns_used    6832
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.23
_cell_volume                     1678.2(2)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            25023
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.865
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.351
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      1.5112
_exptl_crystal_density_method    NONE
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0392
_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)+(0.0324P)²+4.2072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2482
_reflns_number_total             2952
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06038d2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               1565465
_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_min   0.741
_shelx_estimated_absorpt_t_max   0.878
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
C1 C 0.2066(6) 0.416(2) 0.541(2) 0.172(10) Uani 1 1 d . . . . .
H1A H 0.216811 0.479479 0.626214 0.257 Uiso 1 1 calc R U . A 2
H1B H 0.164887 0.442287 0.484900 0.257 Uiso 1 1 calc R U . A 2
H1C H 0.200409 0.330275 0.588851 0.257 Uiso 1 1 calc R U . A 2
C2 C 0.2465(7) 0.3192(14) 0.3027(16) 0.104(5) Uani 1 1 d . . . . .
H2A H 0.284126 0.315890 0.225154 0.156 Uiso 1 1 calc R U . . .
H2B H 0.240217 0.233214 0.351146 0.156 Uiso 1 1 calc R U . . .
H2C H 0.204695 0.345226 0.247196 0.156 Uiso 1 1 calc R U . . .
C5 C 0.4363(9) 0.5374(16) 0.310(2) 0.139(8) Uani 1 1 d . . . . .
H5A H 0.416688 0.478764 0.229018 0.209 Uiso 1 1 calc R U . . .
H5B H 0.446444 0.621327 0.259411 0.209 Uiso 1 1 calc R U . . .
H5C H 0.478371 0.499531 0.352357 0.209 Uiso 1 1 calc R U . . .
C6 C 0.4173(10) 0.6433(13) 0.560(2) 0.129(6) Uani 1 1 d . . . . .
H6A H 0.461070 0.608341 0.596756 0.193 Uiso 1 1 calc R U . . .
H6B H 0.424342 0.728986 0.511795 0.193 Uiso 1 1 calc R U . . .
H6C H 0.386396 0.651103 0.652513 0.193 Uiso 1 1 calc R U . . .
I1 I 0.34011(5) 0.41125(11) 0.84847(12) 0.1070(4) Uani 1 1 d . . . . .
N2 N 0.2622(4) 0.4126(8) 0.4279(10) 0.056(2) Uani 1 1 d D U . . .
N1 N 0.3878(4) 0.5561(7) 0.4412(10) 0.056(2) Uani 1 1 d D . . . .
Zn1 Zn 0.35976(5) 0.36899(9) 0.53755(15) 0.0476(2) Uani 1 1 d . . . . .
C7 C 0.3857(13) 0.0284(17) 0.525(4) 0.130(11) Uani 0.733(17) 1 d D U P B 1
H7A H 0.337602 0.020728 0.495970 0.196 Uiso 0.733(17) 1 calc R U P B 1
H7B H 0.411021 -0.045391 0.480779 0.196 Uiso 0.733(17) 1 calc R U P B 1
H7C H 0.390176 0.028773 0.643013 0.196 Uiso 0.733(17) 1 calc R U P B 1
C9 C 0.5127(9) 0.191(5) 0.502(4) 0.109(12) Uani 0.733(17) 1 d D U P B 1
H9A H 0.533107 0.271298 0.460356 0.163 Uiso 0.733(17) 1 calc R U P B 1
H9B H 0.516140 0.190260 0.620036 0.163 Uiso 0.733(17) 1 calc R U P B 1
H9C H 0.536984 0.116096 0.457802 0.163 Uiso 0.733(17) 1 calc R U P B 1
C8 C 0.4220(9) 0.1570(19) 0.217(2) 0.092(7) Uani 0.733(17) 1 d D U P B 1
H8A H 0.375137 0.151965 0.176838 0.138 Uiso 0.733(17) 1 calc R U P B 1
H8B H 0.445543 0.229415 0.164405 0.138 Uiso 0.733(17) 1 calc R U P B 1
H8C H 0.445777 0.075674 0.192456 0.138 Uiso 0.733(17) 1 calc R U P B 1
C3 C 0.3247(8) 0.6237(16) 0.403(3) 0.089(7) Uani 0.733(17) 1 d D . P B 1
H3A H 0.333953 0.694392 0.325495 0.106 Uiso 0.733(17) 1 calc R U P B 1
H3B H 0.305776 0.662925 0.502686 0.106 Uiso 0.733(17) 1 calc R U P B 1
C4 C 0.2743(9) 0.5314(14) 0.333(3) 0.087(6) Uani 0.733(17) 1 d D U P B 1
H4A H 0.230432 0.577409 0.319793 0.104 Uiso 0.733(17) 1 calc R U P B 1
H4B H 0.290171 0.505810 0.224290 0.104 Uiso 0.733(17) 1 calc R U P B 1
Si1 Si 0.4210(4) 0.1835(7) 0.4414(11) 0.0551(17) Uani 0.733(17) 1 d D . P B 1
Si1' Si 0.4246(12) 0.181(2) 0.517(3) 0.060(4) Uani 0.267(17) 1 d D . P B 2
C7' C 0.381(3) 0.053(7) 0.398(10) 0.127(18) Uani 0.267(17) 1 d D U P B 2
H7'1 H 0.372871 0.083707 0.287844 0.190 Uiso 0.267(17) 1 calc R U P B 2
H7'2 H 0.408952 -0.025689 0.394964 0.190 Uiso 0.267(17) 1 calc R U P B 2
H7'3 H 0.336803 0.032050 0.448537 0.190 Uiso 0.267(17) 1 calc R U P B 2
C8' C 0.436(4) 0.111(7) 0.723(5) 0.15(3) Uani 0.267(17) 1 d D U P B 2
H8'1 H 0.459439 0.174283 0.791961 0.226 Uiso 0.267(17) 1 calc R U P B 2
H8'2 H 0.391845 0.089580 0.769163 0.226 Uiso 0.267(17) 1 calc R U P B 2
H8'3 H 0.463993 0.031842 0.715590 0.226 Uiso 0.267(17) 1 calc R U P B 2
C9' C 0.514(3) 0.196(13) 0.440(12) 0.10(2) Uani 0.267(17) 1 d D U P B 2
H9'1 H 0.537582 0.263589 0.501589 0.149 Uiso 0.267(17) 1 calc R U P B 2
H9'2 H 0.537236 0.113202 0.453013 0.149 Uiso 0.267(17) 1 calc R U P B 2
H9'3 H 0.512623 0.220302 0.325932 0.149 Uiso 0.267(17) 1 calc R U P B 2
C3' C 0.3296(13) 0.578(4) 0.336(4) 0.062(12) Uani 0.267(17) 1 d D U P B 2
H3'1 H 0.332703 0.518978 0.241516 0.075 Uiso 0.267(17) 1 calc R U P B 2
H3'2 H 0.330681 0.668312 0.295236 0.075 Uiso 0.267(17) 1 calc R U P B 2
C4' C 0.2623(17) 0.5539(13) 0.424(5) 0.051(9) Uani 0.267(17) 1 d D U P B 2
H4'1 H 0.262657 0.591645 0.533736 0.061 Uiso 0.267(17) 1 calc R U P B 2
H4'2 H 0.223020 0.588618 0.362878 0.061 Uiso 0.267(17) 1 calc R U P B 2
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
N2 C1 C4' 45.7(9) . . ?
N2 C1 H1A 109.5 . . ?
C4' C1 H1A 76.9 . . ?
N2 C1 H1B 109.5 . . ?
C4' C1 H1B 92.0 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
C4' C1 H1C 152.9 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 N2 C2 108.9(11) . . ?
C1 N2 C4' 89.3(17) . . ?
C2 N2 C4' 130.4(19) . . ?
C1 N2 C4 116.5(14) . . ?
C2 N2 C4 101.7(12) . . ?
C1 N2 Zn1 113.8(9) . . ?
C2 N2 Zn1 110.5(7) . . ?
C4' N2 Zn1 102.4(15) . . ?
C4 N2 Zn1 104.7(8) . . ?
C6 N1 C3 101.0(12) . . ?
C6 N1 C3' 129(2) . . ?
C6 N1 C5 109.1(12) . . ?
C3 N1 C5 117.3(15) . . ?
C3' N1 C5 94.8(19) . . ?
C6 N1 Zn1 113.6(8) . . ?
C3 N1 Zn1 106.8(9) . . ?
C3' N1 Zn1 99.2(17) . . ?
C5 N1 Zn1 109.0(8) . . ?
N1 Zn1 N2 83.4(3) . . ?
N1 Zn1 Si1' 125.3(7) . . ?
N2 Zn1 Si1' 128.8(6) . . ?
N1 Zn1 Si1 117.4(3) . . ?
N2 Zn1 Si1 118.0(3) . . ?
N1 Zn1 I1 104.6(2) . . ?
N2 Zn1 I1 104.2(2) . . ?
Si1' Zn1 I1 106.8(6) . . ?
Si1 Zn1 I1 122.0(2) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C3 C4 110.2(13) . . ?
N1 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N2 C4 C3 115.3(15) . . ?
N2 C4 H4A 108.4 . . ?
C3 C4 H4A 108.4 . . ?
N2 C4 H4B 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C9 Si1 C7 107.0(18) . . ?
C9 Si1 C8 105.2(13) . . ?
C7 Si1 C8 104.3(13) . . ?
C9 Si1 Zn1 111.1(13) . . ?
C7 Si1 Zn1 111.7(8) . . ?
C8 Si1 Zn1 116.8(7) . . ?
C7' Si1' C8' 106(4) . . ?
C7' Si1' C9' 108(4) . . ?
C8' Si1' C9' 103(4) . . ?
C7' Si1' Zn1 112(3) . . ?
C8' Si1' Zn1 109(3) . . ?
C9' Si1' Zn1 118(4) . . ?
Si1' C7' H7'1 109.5 . . ?
Si1' C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
Si1' C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
Si1' C8' H8'1 109.5 . . ?
Si1' C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
Si1' C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?
Si1' C9' H9'1 109.5 . . ?
Si1' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
Si1' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
N1 C3' C4' 111(3) . . ?
N1 C3' H3'1 109.3 . . ?
C4' C3' H3'1 109.3 . . ?
N1 C3' H3'2 109.3 . . ?
C4' C3' H3'2 109.3 . . ?
H3'1 C3' H3'2 108.0 . . ?
N2 C4' C3' 100(2) . . ?
N2 C4' C1 45.0(10) . . ?
C3' C4' C1 144(2) . . ?
N2 C4' H4'1 111.8 . . ?
C3' C4' H4'1 111.8 . . ?
C1 C4' H4'1 80.7 . . ?
N2 C4' H4'2 111.8 . . ?
C3' C4' H4'2 111.8 . . ?
C1 C4' H4'2 94.3 . . ?
H4'1 C4' H4'2 109.5 . . ?
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 N2 1.440(16) . ?
C1 C4' 2.04(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N2 1.448(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 N1 1.462(16) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N1 1.455(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
I1 Zn1 2.6431(15) . ?
N2 C4' 1.456(13) . ?
N2 C4 1.474(11) . ?
N2 Zn1 2.169(8) . ?
N1 C3 1.455(11) . ?
N1 C3' 1.457(13) . ?
N1 Zn1 2.158(8) . ?
Zn1 Si1' 2.32(2) . ?
Zn1 Si1 2.395(7) . ?
C7 Si1 1.875(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 Si1 1.873(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 Si1 1.882(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 C4 1.492(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
Si1' C7' 1.86(2) . ?
Si1' C8' 1.87(2) . ?
Si1' C9' 1.87(2) . ?
C7' H7'1 0.9800 . ?
C7' H7'2 0.9800 . ?
C7' H7'3 0.9800 . ?
C8' H8'1 0.9800 . ?
C8' H8'2 0.9800 . ?
C8' H8'3 0.9800 . ?
C9' H9'1 0.9800 . ?
C9' H9'2 0.9800 . ?
C9' H9'3 0.9800 . ?
C3' C4' 1.53(3) . ?
C3' H3'1 0.9900 . ?
C3' H3'2 0.9900 . ?
C4' H4'1 0.9900 . ?
C4' H4'2 0.9900 . ?
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
C1 H1A^b I1 0.98 3.12 3.658(17) 115.8 . yes
C6 H6C I1 0.98 3.09 3.704(18) 121.8 . yes
C1 H1A^b I1 0.98 3.12 3.658(17) 115.8 . yes
C6 H6C I1 0.98 3.09 3.704(18) 121.8 . 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
C4' C1 N2 C2 -132.9(19) . . . . ?
C4' C1 N2 Zn1 103.3(18) . . . . ?
C6 N1 C3 C4 -158.5(18) . . . . ?
C5 N1 C3 C4 83(2) . . . . ?
Zn1 N1 C3 C4 -39(2) . . . . ?
C1 N2 C4 C3 93(2) . . . . ?
C2 N2 C4 C3 -148.9(17) . . . . ?
Zn1 N2 C4 C3 -34(2) . . . . ?
N1 C3 C4 N2 52(3) . . . . ?
C6 N1 C3' C4' -81(3) . . . . ?
C5 N1 C3' C4' 159(3) . . . . ?
Zn1 N1 C3' C4' 49(3) . . . . ?
C1 N2 C4' C3' 168(2) . . . . ?
C2 N2 C4' C3' -77(3) . . . . ?
Zn1 N2 C4' C3' 54(2) . . . . ?
C2 N2 C4' C1 114.6(17) . . . . ?
Zn1 N2 C4' C1 -114.2(10) . . . . ?
N1 C3' C4' N2 -76(4) . . . . ?
N1 C3' C4' C1 -61(6) . . . . ?
