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#$Date: 2023-06-05 07:40:25 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284289 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/24/7062484.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_7062484
loop_
_publ_author_name
'Kumar, Sunil'
'Choudhary, Mukesh'
_publ_section_title
;
 A phenoxy-bridged trinuclear Ni(ii) complex: synthesis, structural
 elucidation and molecular docking with viral proteins
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10424
_journal_page_last               10445
_journal_paper_doi               10.1039/D3NJ01351K
_journal_volume                  47
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_sum            'C56 H34 I8 N10 Ni3 O6'
_chemical_formula_weight         2134.26
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-18 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   16.0798(12)
_cell_length_b                   16.0798(12)
_cell_length_c                   22.355(3)
_cell_measurement_reflns_used    9124
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      42.23
_cell_measurement_theta_min      3.17
_cell_volume                     5005.7(9)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33365
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        42.245
_diffrn_reflns_theta_max         42.245
_diffrn_reflns_theta_min         3.173
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    30.474
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.3048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_description       block
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details
;
 Flack x determined using 811 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.045(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         2316
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0545
_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)+110.2520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2056
_reflns_number_total             2316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01351k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7062484.cif.'
_cod_original_cell_volume        5005.7(10)
_cod_database_code               7062484
_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   0.115
_shelx_estimated_absorpt_t_max   0.341
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -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 0.8353(16) 0.7738(13) 0.3477(9) 0.056(6) Uani 1 1 d G U . . .
C2 C 0.7789(13) 0.8120(15) 0.3290(8) 0.064(7) Uani 1 1 d G U . . .
C3 C 0.7985(15) 0.9017(16) 0.3494(9) 0.064(7) Uani 1 1 d G U . . .
H3 H 0.759887 0.927756 0.336695 0.077 Uiso 1 1 calc R U . . .
C4 C 0.8746(16) 0.9532(13) 0.3885(9) 0.061(7) Uani 1 1 d G U . . .
C5 C 0.9310(13) 0.9150(15) 0.4072(8) 0.062(7) Uani 1 1 d G U . . .
H5 H 0.983021 0.950224 0.433868 0.075 Uiso 1 1 calc R U . . .
C6 C 0.9114(14) 0.8254(16) 0.3867(9) 0.061(6) Uani 1 1 d G U . . .
C7 C 1.048(2) 0.702(2) 0.4222(13) 0.058(6) Uani 1 1 d . U . . .
H7 H 1.099594 0.763545 0.439732 0.070 Uiso 1 1 calc R U . . .
C8 C 1.0071(15) 0.6215(12) 0.4693(8) 0.051(6) Uani 1 1 d G U . . .
C9 C 0.9384(15) 0.5279(14) 0.4547(7) 0.059(6) Uani 1 1 d G U . . .
C10 C 0.9073(14) 0.4559(11) 0.4976(9) 0.062(7) Uani 1 1 d G U . . .
C11 C 0.9449(16) 0.4776(14) 0.5552(8) 0.071(7) Uani 1 1 d G U . . .
H11 H 0.923591 0.428393 0.584534 0.086 Uiso 1 1 calc R U . . .
C12 C 1.0135(16) 0.5713(16) 0.5698(7) 0.067(7) Uani 1 1 d G U . . .
C13 C 1.0446(14) 0.6432(11) 0.5269(9) 0.057(6) Uani 1 1 d G U . . .
H13 H 1.091557 0.707274 0.536892 0.069 Uiso 1 1 calc R U . . .
C14 C 0.789(3) 0.633(3) 0.4952(15) 0.080(8) Uani 1 1 d . U . . .
H14 H 0.851795 0.688236 0.495236 0.096 Uiso 1 1 calc R U . . .
C15 C 0.736(3) 0.620(3) 0.5443(16) 0.081(8) Uani 1 1 d . U . . .
H15 H 0.757579 0.660575 0.578266 0.097 Uiso 1 1 calc R U . . .
C16 C 0.650(3) 0.542(3) 0.5397(16) 0.083(8) Uani 1 1 d . U . . .
H16 H 0.606277 0.528242 0.571993 0.100 Uiso 1 1 calc R U . . .
C17 C 0.620(3) 0.484(3) 0.4936(15) 0.087(8) Uani 1 1 d . U . . .
H17 H 0.557458 0.428895 0.493792 0.105 Uiso 1 1 calc R U . . .
C18 C 0.678(3) 0.502(3) 0.4457(15) 0.078(7) Uani 1 1 d . U . . .
C19 C 0.650(3) 0.440(3) 0.3945(16) 0.085(7) Uani 1 1 d . U . . .
C20 C 0.568(3) 0.356(3) 0.3833(17) 0.099(9) Uani 1 1 d . U . . .
H20 H 0.518880 0.330247 0.412951 0.119 Uiso 1 1 calc R U . . .
C21 C 0.554(3) 0.309(3) 0.3317(17) 0.107(9) Uani 1 1 d . U . . .
H21 H 0.498786 0.246930 0.328329 0.128 Uiso 1 1 calc R U . . .
C22 C 0.610(3) 0.343(3) 0.2862(18) 0.105(9) Uani 1 1 d . U . . .
H22 H 0.594108 0.310931 0.248671 0.126 Uiso 1 1 calc R U . . .
C23 C 0.698(3) 0.430(3) 0.2948(17) 0.095(9) Uani 1 1 d . U . . .
H23 H 0.743048 0.456439 0.263085 0.114 Uiso 1 1 calc R U . . .
C24 C 0.873(3) 0.382(3) 0.2445(15) 0.084(8) Uani 1 1 d . U . . .
H24 H 0.858436 0.428266 0.228943 0.101 Uiso 1 1 calc R U . . .
C25 C 0.833(3) 0.299(3) 0.2202(16) 0.087(8) Uani 1 1 d . U . . .
H25 H 0.788861 0.285135 0.188405 0.104 Uiso 1 1 calc R U . . .
C26 C 0.851(3) 0.229(3) 0.2381(17) 0.100(9) Uani 1 1 d . U . . .
H26 H 0.820210 0.166687 0.220920 0.119 Uiso 1 1 calc R U . . .
C27 C 0.921(3) 0.256(3) 0.2850(16) 0.092(8) Uani 1 1 d . U . . .
H27 H 0.940041 0.211486 0.298592 0.111 Uiso 1 1 calc R U . . .
C28 C 0.962(3) 0.347(3) 0.3105(15) 0.088(8) Uani 1 1 d . U . . .
N1 N 0.9680(19) 0.711(2) 0.3992(10) 0.058(5) Uani 1 1 d . U . . .
N2 N 0.984(2) 0.800(2) 0.4066(11) 0.070(6) Uani 1 1 d . U . . .
N3 N 0.717(2) 0.477(2) 0.3487(12) 0.076(7) Uani 1 1 d . U . . .
N4 N 0.766(2) 0.578(2) 0.4462(12) 0.077(7) Uani 1 1 d . U . . .
N5 N 0.937(2) 0.410(2) 0.2917(12) 0.081(7) Uani 1 1 d . U . . .
O1 O 0.8987(15) 0.5109(14) 0.3995(8) 0.060(5) Uani 1 1 d . U . . .
O2 O 1.0854(14) 0.6705(14) 0.3741(8) 0.058(5) Uani 1 1 d . U . . .
O3 O 0.8105(14) 0.6874(15) 0.3298(8) 0.053(5) Uani 1 1 d . U . . .
Ni1 Ni 0.8495(4) 0.5995(4) 0.3671(2) 0.0598(15) Uani 1 1 d . U . . .
Ni2 Ni 1.000000 0.5436(5) 0.333333 0.063(2) Uani 1 2 d S T P . .
I1 I 0.8102(2) 0.31690(19) 0.47039(11) 0.1000(10) Uani 1 1 d . . . . .
I2 I 1.0673(3) 0.6076(2) 0.65696(12) 0.1199(13) Uani 1 1 d . . . . .
I3 I 0.6745(2) 0.7412(3) 0.26522(15) 0.1220(13) Uani 1 1 d . . . . .
I4 I 0.8996(2) 1.0865(2) 0.42528(12) 0.0986(10) Uani 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
O3 C1 C2 117.4(18) . . ?
O3 C1 C6 122.5(18) . . ?
C2 C1 C6 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 I3 120.0(13) . . ?
C1 C2 I3 119.7(13) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 I4 119.4(12) . . ?
C3 C4 I4 120.5(12) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 N2 112.6(19) . . ?
C1 C6 N2 127.1(19) . . ?
O2 C7 N1 108(2) . . ?
O2 C7 C8 108(2) . . ?
N1 C7 C8 107(2) . . ?
O2 C7 H7 111.2 . . ?
N1 C7 H7 111.2 . . ?
C8 C7 H7 111.2 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C7 121.7(18) . . ?
C13 C8 C7 118.2(18) . . ?
O1 C9 C10 121.7(16) . . ?
O1 C9 C8 118.2(16) . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 I1 117.2(11) . . ?
C11 C10 I1 122.7(11) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 I2 119.0(12) . . ?
C11 C12 I2 121.0(11) . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
N4 C14 C15 128(4) . . ?
N4 C14 H14 116.1 . . ?
C15 C14 H14 116.1 . . ?
C16 C15 C14 112(4) . . ?
C16 C15 H15 124.1 . . ?
C14 C15 H15 124.1 . . ?
C17 C16 C15 125(4) . . ?
C17 C16 H16 117.7 . . ?
C15 C16 H16 117.7 . . ?
C16 C17 C18 120(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
N4 C18 C17 120(4) . . ?
N4 C18 C19 118(3) . . ?
C17 C18 C19 123(4) . . ?
C20 C19 N3 117(4) . . ?
C20 C19 C18 130(4) . . ?
N3 C19 C18 113(3) . . ?
C21 C20 C19 122(4) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 124(4) . . ?
C22 C21 H21 118.0 . . ?
C20 C21 H21 118.0 . . ?
C21 C22 C23 117(4) . . ?
C21 C22 H22 121.6 . . ?
C23 C22 H22 121.6 . . ?
N3 C23 C22 120(4) . . ?
N3 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 N5 124(4) . . ?
C25 C24 H24 117.9 . . ?
N5 C24 H24 117.9 . . ?
C24 C25 C26 122(5) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C27 116(4) . . ?
C25 C26 H26 122.2 . . ?
C27 C26 H26 122.2 . . ?
C28 C27 C26 120(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
N5 C28 C27 121(4) . . ?
N5 C28 C28 114(2) . 5_765 ?
C27 C28 C28 125(3) . 5_765 ?
N2 N1 C7 111(3) . . ?
N2 N1 Ni1 127(2) . . ?
C7 N1 Ni1 122(2) . . ?
N1 N2 C6 120(3) . . ?
C23 N3 C19 120(3) . . ?
C23 N3 Ni1 122(3) . . ?
C19 N3 Ni1 118(2) . . ?
C18 N4 C14 116(3) . . ?
C18 N4 Ni1 116(3) . . ?
C14 N4 Ni1 128(3) . . ?
C28 N5 C24 117(3) . . ?
C28 N5 Ni2 118(3) . . ?
C24 N5 Ni2 125(3) . . ?
C9 O1 Ni2 111.6(16) . . ?
C9 O1 Ni1 118.9(15) . . ?
Ni2 O1 Ni1 95.6(8) . . ?
C7 O2 Ni2 120.0(18) . . ?
C7 O2 Ni1 124.4(18) . 5_765 ?
Ni2 O2 Ni1 98.1(8) . 5_765 ?
C1 O3 Ni1 126.3(15) . . ?
N1 Ni1 O3 90.4(10) . . ?
N1 Ni1 O2 94.8(9) . 5_765 ?
O3 Ni1 O2 95.7(8) . 5_765 ?
N1 Ni1 O1 88.5(10) . . ?
O3 Ni1 O1 174.8(8) . . ?
O2 Ni1 O1 79.3(8) 5_765 . ?
N1 Ni1 N3 170.1(11) . . ?
O3 Ni1 N3 92.9(10) . . ?
O2 Ni1 N3 94.1(10) 5_765 . ?
O1 Ni1 N3 88.9(10) . . ?
N1 Ni1 N4 95.1(11) . . ?
O3 Ni1 N4 93.6(10) . . ?
O2 Ni1 N4 166.3(11) 5_765 . ?
O1 Ni1 N4 91.5(10) . . ?
N3 Ni1 N4 75.4(12) . . ?
O2 Ni2 O2 95.8(12) 5_765 . ?
O2 Ni2 O1 89.2(8) 5_765 5_765 ?
O2 Ni2 O1 80.0(8) . 5_765 ?
O2 Ni2 O1 80.0(8) 5_765 . ?
O2 Ni2 O1 89.2(8) . . ?
O1 Ni2 O1 163.9(12) 5_765 . ?
O2 Ni2 N5 168.3(12) 5_765 5_765 ?
O2 Ni2 N5 94.5(11) . 5_765 ?
O1 Ni2 N5 98.1(10) 5_765 5_765 ?
O1 Ni2 N5 94.6(10) . 5_765 ?
O2 Ni2 N5 94.5(11) 5_765 . ?
O2 Ni2 N5 168.3(12) . . ?
O1 Ni2 N5 94.6(10) 5_765 . ?
O1 Ni2 N5 98.1(10) . . ?
N5 Ni2 N5 75.9(19) 5_765 . ?
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 O3 1.30(2) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 I3 2.058(15) . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 I4 2.138(16) . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 N2 1.48(3) . ?
C7 O2 1.44(3) . ?
C7 N1 1.47(4) . ?
C7 C8 1.54(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 O1 1.35(2) . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 I1 2.077(15) . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 I2 2.092(14) . ?
C13 H13 0.9500 . ?
C14 N4 1.34(4) . ?
C14 C15 1.34(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.33(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.31(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.35(5) . ?
C17 H17 0.9500 . ?
C18 N4 1.32(4) . ?
C18 C19 1.44(5) . ?
C19 C20 1.36(5) . ?
C19 N3 1.39(4) . ?
C20 C21 1.33(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.29(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.42(5) . ?
C22 H22 0.9500 . ?
C23 N3 1.37(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.29(5) . ?
C24 N5 1.38(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.35(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.44(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.40(5) . ?
C27 H27 0.9500 . ?
C28 N5 1.33(4) . ?
C28 C28 1.47(8) 5_765 ?
N1 N2 1.32(3) . ?
N1 Ni1 1.99(3) . ?
N3 Ni1 2.09(3) . ?
N4 Ni1 2.15(3) . ?
N5 Ni2 2.09(3) . ?
O1 Ni2 2.06(2) . ?
O1 Ni1 2.07(2) . ?
O2 Ni2 2.02(2) . ?
O2 Ni1 2.041(19) 5_765 ?
O3 Ni1 1.99(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
C13 H13 I1 0.95 3.15 3.824(18) 129.8 6_656 yes
C13 H13 I4 0.95 3.25 3.976(18) 135.2 6_556 yes
C23 H23 O2 0.95 2.57 3.11(5) 116.2 5_765 yes
C23 H23 I1 0.95 3.13 3.71(4) 120.9 2_654 yes
C24 H24 O2 0.95 2.63 3.17(4) 116.6 5_765 yes
C27 H27 I4 0.95 3.08 3.69(4) 124.2 5_755 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
O3 C1 C2 C3 176(2) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
O3 C1 C2 I3 -9.4(18) . . . . ?
C6 C1 C2 I3 174.3(14) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
I3 C2 C3 C4 -174.3(14) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 I4 -175.6(15) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
I4 C4 C5 C6 175.7(14) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 N2 174.6(19) . . . . ?
O3 C1 C6 C5 -176(2) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
O3 C1 C6 N2 10(2) . . . . ?
C2 C1 C6 N2 -174(2) . . . . ?
O2 C7 C8 C9 -55(3) . . . . ?
N1 C7 C8 C9 62(3) . . . . ?
O2 C7 C8 C13 121(2) . . . . ?
N1 C7 C8 C13 -123(2) . . . . ?
C13 C8 C9 O1 175(2) . . . . ?
C7 C8 C9 O1 -9(2) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C10 176(2) . . . . ?
O1 C9 C10 C11 -175(2) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
O1 C9 C10 I1 8(2) . . . . ?
C8 C9 C10 I1 -176.7(15) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
I1 C10 C11 C12 176.5(16) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 I2 177.4(16) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
I2 C12 C13 C8 -177.4(16) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C7 C8 C13 C12 -176(2) . . . . ?
N4 C14 C15 C16 -2(6) . . . . ?
C14 C15 C16 C17 2(6) . . . . ?
C15 C16 C17 C18 -2(7) . . . . ?
C16 C17 C18 N4 1(6) . . . . ?
C16 C17 C18 C19 179(4) . . . . ?
N4 C18 C19 C20 176(4) . . . . ?
C17 C18 C19 C20 -1(7) . . . . ?
N4 C18 C19 N3 -8(5) . . . . ?
C17 C18 C19 N3 175(4) . . . . ?
N3 C19 C20 C21 3(7) . . . . ?
C18 C19 C20 C21 178(4) . . . . ?
C19 C20 C21 C22 -8(8) . . . . ?
C20 C21 C22 C23 8(7) . . . . ?
C21 C22 C23 N3 -3(6) . . . . ?
N5 C24 C25 C26 -2(6) . . . . ?
C24 C25 C26 C27 -2(6) . . . . ?
C25 C26 C27 C28 3(6) . . . . ?
C26 C27 C28 N5 0(6) . . . . ?
C26 C27 C28 C28 -176(4) . . . 5_765 ?
O2 C7 N1 N2 -122(3) . . . . ?
C8 C7 N1 N2 123(3) . . . . ?
O2 C7 N1 Ni1 62(3) . . . . ?
C8 C7 N1 Ni1 -53(3) . . . . ?
C7 N1 N2 C6 -180(2) . . . . ?
Ni1 N1 N2 C6 -4(4) . . . . ?
C5 C6 N2 N1 169(2) . . . . ?
C1 C6 N2 N1 -17(3) . . . . ?
C22 C23 N3 C19 -1(6) . . . . ?
C22 C23 N3 Ni1 174(3) . . . . ?
C20 C19 N3 C23 1(6) . . . . ?
C18 C19 N3 C23 -175(3) . . . . ?
C20 C19 N3 Ni1 -175(3) . . . . ?
C18 C19 N3 Ni1 9(4) . . . . ?
C17 C18 N4 C14 -1(5) . . . . ?
C19 C18 N4 C14 -179(3) . . . . ?
C17 C18 N4 Ni1 -179(3) . . . . ?
C19 C18 N4 Ni1 3(5) . . . . ?
C15 C14 N4 C18 1(6) . . . . ?
C15 C14 N4 Ni1 179(3) . . . . ?
C27 C28 N5 C24 -3(5) . . . . ?
C28 C28 N5 C24 173(4) 5_765 . . . ?
C27 C28 N5 Ni2 179(3) . . . . ?
C28 C28 N5 Ni2 -4(5) 5_765 . . . ?
C25 C24 N5 C28 4(6) . . . . ?
C25 C24 N5 Ni2 -178(3) . . . . ?
C10 C9 O1 Ni2 -122.3(14) . . . . ?
C8 C9 O1 Ni2 62.4(19) . . . . ?
C10 C9 O1 Ni1 127.8(13) . . . . ?
C8 C9 O1 Ni1 -47(2) . . . . ?
N1 C7 O2 Ni2 -61(3) . . . . ?
C8 C7 O2 Ni2 54(3) . . . . ?
N1 C7 O2 Ni1 65(3) . . . 5_765 ?
C8 C7 O2 Ni1 -179.2(15) . . . 5_765 ?
C2 C1 O3 Ni1 -160.1(12) . . . . ?
C6 C1 O3 Ni1 16(3) . . . . ?
