#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:56:27 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/21/7062111.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_7062111
loop_
_publ_author_name
'Gwak, Geonwoo'
'An, Seonghyeon'
'Kim, Dongwon'
'Di Serio, Martino'
'Jung, Ok-Sang'
_publ_section_title
;
 Water-reservoir properties dependent on packing modes of [Ni(ii)3L6]
 cages
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              23239
_journal_page_last               23244
_journal_paper_doi               10.1039/D2NJ04751A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C98 H141 Cl6 N12 Ni3 O13 Si6'
_chemical_formula_weight         2252.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-11-05 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.434(5)
_cell_length_b                   15.826(3)
_cell_length_c                   27.998(6)
_cell_measurement_reflns_used    100213
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     11300(4)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.1391
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            40669
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.485
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             4748
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         11067
_refine_ls_number_restraints     465
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.0955
_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)+(0.1796P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2596
_refine_ls_wR_factor_ref         0.3000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4834
_reflns_number_total             11067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04751a2.cif
_cod_data_source_block           NICl2_L3
_cod_depositor_comments
'Adding full bibliography for 7062110--7062113.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062111
_shelx_shelxl_version_number     2019/2
_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   0.899
_shelx_estimated_absorpt_t_max   0.958
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'
'-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
Ni1 Ni 0.500000 0.51105(6) 0.750000 0.0814(4) Uani 1 2 d S TU P . .
Ni2 Ni 0.36484(3) 0.10940(5) 0.75435(3) 0.0825(3) Uani 1 1 d . U . . .
Cl1 Cl 0.28899(9) 0.03092(17) 0.75643(8) 0.1388(9) Uani 1 1 d . U . . .
Cl2 Cl 0.500000 0.66292(14) 0.750000 0.1058(8) Uani 1 2 d S TU P . .
Cl3 Cl 0.47333(6) 0.24544(9) 0.66513(5) 0.0843(4) Uani 1 1 d . . . . .
Cl4 Cl 0.2333(2) 0.6208(2) 0.50427(14) 0.1266(15) Uani 0.5 1 d . . P . .
Si1 Si 0.45389(11) -0.01866(16) 0.59737(8) 0.1200(8) Uani 1 1 d . U . . .
Si2 Si 0.31348(10) 0.37745(16) 0.60627(8) 0.1137(7) Uani 1 1 d . U . . .
Si3 Si 0.40998(10) 0.37686(14) 0.90437(8) 0.1030(6) Uani 1 1 d . U . . .
O1 O 0.43318(15) 0.1782(2) 0.75223(14) 0.0811(11) Uani 1 1 d . U . . .
O3 O 0.500000 0.3766(3) 0.750000 0.0862(15) Uani 1 2 d S TU P . .
N1 N 0.37222(19) 0.1528(3) 0.82741(18) 0.0842(13) Uani 1 1 d . U . . .
N2 N 0.3212(2) 0.2188(4) 0.7251(2) 0.0928(14) Uani 1 1 d . U . . .
N3 N 0.3572(2) 0.0679(4) 0.6799(2) 0.0977(15) Uani 1 1 d . U . . .
N4 N 0.4461(2) 0.5098(3) 0.6785(2) 0.0907(14) Uani 1 1 d . U . . .
N5 N 0.4380(2) 0.5031(3) 0.7846(2) 0.0892(14) Uani 1 1 d . U . . .
N6 N 0.5841(3) 0.0084(3) 0.7155(2) 0.1056(17) Uani 1 1 d . U . . .
C1 C 0.4307(7) 0.0945(10) 0.5166(5) 0.238(7) Uani 1 1 d . U . . .
H1A H 0.445415 0.124965 0.493344 0.356 Uiso 1 1 calc R U . . .
H1B H 0.405105 0.129915 0.526279 0.356 Uiso 1 1 calc R U . . .
H1C H 0.413795 0.043386 0.501130 0.356 Uiso 1 1 calc R U . . .
C2 C 0.5082(4) -0.0416(5) 0.6557(3) 0.114(2) Uani 1 1 d . U . . .
C3 C 0.4064(3) 0.4554(4) 0.6663(2) 0.0891(17) Uani 1 1 d . U . . .
H3 H 0.404410 0.413267 0.689341 0.107 Uiso 1 1 calc R U . . .
C4 C 0.2508(4) 0.4286(8) 0.5709(4) 0.177(4) Uani 1 1 d . U . . .
H4A H 0.237020 0.463239 0.593110 0.265 Uiso 1 1 calc R U . . .
H4B H 0.225453 0.385311 0.556333 0.265 Uiso 1 1 calc R U . . .
H4C H 0.257551 0.463752 0.544816 0.265 Uiso 1 1 calc R U . . .
C5 C 0.4415(3) 0.4529(4) 0.8240(2) 0.0895(17) Uani 1 1 d . U . . .
H5 H 0.473286 0.424498 0.837582 0.107 Uiso 1 1 calc R U . . .
C6 C 0.3870(2) 0.2320(4) 0.8423(2) 0.0805(15) Uani 1 1 d . U . . .
H6 H 0.396210 0.267895 0.819147 0.097 Uiso 1 1 calc R U . . .
C7 C 0.3600(3) 0.1025(4) 0.8613(3) 0.0958(18) Uani 1 1 d . U . . .
H7 H 0.349395 0.046748 0.852112 0.115 Uiso 1 1 calc R U . . .
C8 C 0.3622(3) 0.1280(5) 0.9083(3) 0.103(2) Uani 1 1 d . U . . .
H8 H 0.354887 0.089637 0.931213 0.124 Uiso 1 1 calc R U . . .
C9 C 0.2872(3) 0.2524(6) 0.7462(3) 0.114(2) Uani 1 1 d . U . . .
H9 H 0.280409 0.224695 0.773527 0.137 Uiso 1 1 calc R U . . .
C10 C 0.3292(2) 0.2594(4) 0.6854(2) 0.0868(16) Uani 1 1 d . U . . .
H10 H 0.353585 0.236426 0.669934 0.104 Uiso 1 1 calc R U . . .
C12 C 0.3898(3) 0.2654(4) 0.8888(2) 0.0873(16) Uani 1 1 d . U . . .
C13 C 0.4506(4) 0.5695(5) 0.6455(3) 0.110(2) Uani 1 1 d . U . . .
H13 H 0.478590 0.607995 0.653488 0.132 Uiso 1 1 calc R U . . .
C14 C 0.4132(4) 0.5746(5) 0.5989(3) 0.120(2) Uani 1 1 d . U . . .
H14 H 0.417125 0.615004 0.575544 0.144 Uiso 1 1 calc R U . . .
C15 C 0.3709(4) 0.5201(5) 0.5878(3) 0.120(2) Uani 1 1 d . U . . .
H15 H 0.344892 0.525768 0.557784 0.144 Uiso 1 1 calc R U . . .
C16 C 0.3670(3) 0.4566(5) 0.6211(3) 0.1011(18) Uani 1 1 d . U . . .
C18 C 0.3033(3) 0.3330(5) 0.6660(3) 0.1004(19) Uani 1 1 d . U . . .
C19 C 0.2610(3) 0.3267(6) 0.7299(3) 0.128(3) Uani 1 1 d . U . . .
H19 H 0.236911 0.349296 0.745879 0.154 Uiso 1 1 calc R U . . .
C20 C 0.2710(3) 0.3664(6) 0.6903(3) 0.122(3) Uani 1 1 d . U . . .
H20 H 0.254739 0.418461 0.679868 0.147 Uiso 1 1 calc R U . . .
C21 C 0.3921(3) 0.5434(4) 0.7649(3) 0.0984(19) Uani 1 1 d . U . . .
H21 H 0.389152 0.579694 0.737766 0.118 Uiso 1 1 calc R U . . .
C22 C 0.3508(3) 0.5323(5) 0.7835(3) 0.118(2) Uani 1 1 d . U . . .
H22 H 0.318903 0.559269 0.768227 0.142 Uiso 1 1 calc R U . . .
C23 C 0.3540(3) 0.4822(5) 0.8245(3) 0.112(2) Uani 1 1 d . U . . .
H23 H 0.324804 0.476669 0.837564 0.135 Uiso 1 1 calc R U . . .
C24 C 0.3995(3) 0.4407(4) 0.8462(3) 0.0952(18) Uani 1 1 d . U . . .
C25 C 0.3711(5) 0.4223(6) 0.9445(4) 0.148(3) Uani 1 1 d . U . . .
H25A H 0.378747 0.482147 0.949240 0.222 Uiso 1 1 calc R U . . .
H25B H 0.380252 0.393948 0.976322 0.222 Uiso 1 1 calc R U . . .
H25C H 0.334045 0.414614 0.928884 0.222 Uiso 1 1 calc R U . . .
C26 C 0.4811(4) 0.3773(7) 0.9363(3) 0.137(3) Uani 1 1 d D U . . .
H26A H 0.500357 0.352332 0.914275 0.165 Uiso 1 1 calc R U . . .
H26B H 0.492850 0.435919 0.942685 0.165 Uiso 1 1 calc R U . . .
C27 C 0.4942(6) 0.3306(11) 0.9834(5) 0.242(7) Uani 1 1 d D U . . .
H27A H 0.521022 0.360990 1.007583 0.364 Uiso 1 1 calc R U . . .
H27B H 0.507019 0.274849 0.978275 0.364 Uiso 1 1 calc R U . . .
H27C H 0.463051 0.325269 0.995361 0.364 Uiso 1 1 calc R U . . .
C28 C 0.3754(3) 0.2123(5) 0.9221(2) 0.103(2) Uani 1 1 d . U . . .
H28 H 0.374550 0.232075 0.953504 0.124 Uiso 1 1 calc R U . . .
C29 C 0.3084(3) 0.0665(6) 0.6487(3) 0.118(2) Uani 1 1 d . U . . .
H29 H 0.279565 0.085069 0.659593 0.141 Uiso 1 1 calc R U . . .
C30 C 0.3011(4) 0.0376(7) 0.6003(3) 0.137(3) Uani 1 1 d . U . . .
H30 H 0.267194 0.035113 0.578780 0.164 Uiso 1 1 calc R U . . .
C31 C 0.3432(4) 0.0131(6) 0.5845(3) 0.135(3) Uani 1 1 d . U . . .
H31 H 0.338255 -0.005674 0.551772 0.162 Uiso 1 1 calc R U . . .
C32 C 0.3948(4) 0.0154(5) 0.6169(3) 0.120(2) Uani 1 1 d . U . . .
C33 C 0.3974(3) 0.0431(5) 0.6637(3) 0.0982(19) Uani 1 1 d . U . . .
H33 H 0.430753 0.044807 0.686300 0.118 Uiso 1 1 calc R U . . .
C34 C 0.4760(4) 0.0706(7) 0.5641(3) 0.144(3) Uani 1 1 d . U . . .
H34A H 0.484784 0.119690 0.586046 0.172 Uiso 1 1 calc R U . . .
H34B H 0.507533 0.053975 0.554170 0.172 Uiso 1 1 calc R U . . .
C35 C 0.4340(5) -0.1162(7) 0.5584(4) 0.173(4) Uani 1 1 d . U . . .
H35A H 0.405833 -0.102297 0.529460 0.260 Uiso 1 1 calc R U . . .
H35B H 0.422091 -0.159129 0.577652 0.260 Uiso 1 1 calc R U . . .
H35C H 0.463815 -0.137447 0.547942 0.260 Uiso 1 1 calc R U . . .
C36 C 0.5423(3) 0.0201(4) 0.6757(3) 0.0927(18) Uani 1 1 d . U . . .
H36 H 0.536855 0.074238 0.661450 0.111 Uiso 1 1 calc R U . . .
C37 C 0.5167(5) -0.1211(5) 0.6791(4) 0.140(3) Uani 1 1 d . U . . .
H37 H 0.494195 -0.166133 0.666012 0.169 Uiso 1 1 calc R U . . .
C38 C 0.5564(5) -0.1339(5) 0.7197(4) 0.143(3) Uani 1 1 d . U . . .
H38 H 0.560033 -0.186412 0.736007 0.171 Uiso 1 1 calc R U . . .
C39 C 0.5916(4) -0.0701(5) 0.7373(3) 0.124(3) Uani 1 1 d . U . . .
H39 H 0.620847 -0.080137 0.764275 0.149 Uiso 1 1 calc R U . . .
C11 C 0.3328(4) 0.2898(6) 0.5695(3) 0.141(3) Uani 1 1 d . U . . .
H11A H 0.365569 0.264060 0.588821 0.169 Uiso 1 1 calc R U . . .
H11B H 0.305588 0.246125 0.562827 0.169 Uiso 1 1 calc R U . . .
C17 C 0.3401(7) 0.3223(10) 0.5220(4) 0.230(6) Uani 1 1 d . U . . .
H17A H 0.375397 0.344171 0.527310 0.345 Uiso 1 1 calc R U . . .
H17B H 0.315009 0.367161 0.509790 0.345 Uiso 1 1 calc R U . . .
H17C H 0.334545 0.276836 0.497992 0.345 Uiso 1 1 calc R U . . .
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 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0816 0.0698 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1472 0.1563 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3447 1.0913 '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
N5 Ni1 N5 173.2(3) 2_656 . ?
N5 Ni1 O3 86.60(14) 2_656 . ?
N5 Ni1 O3 86.60(14) . . ?
N5 Ni1 N4 88.6(2) 2_656 . ?
N5 Ni1 N4 91.3(2) . . ?
O3 Ni1 N4 89.46(14) . . ?
N5 Ni1 N4 91.3(2) 2_656 2_656 ?
N5 Ni1 N4 88.6(2) . 2_656 ?
O3 Ni1 N4 89.46(14) . 2_656 ?
N4 Ni1 N4 178.9(3) . 2_656 ?
N5 Ni1 Cl2 93.40(14) 2_656 . ?
N5 Ni1 Cl2 93.40(14) . . ?
O3 Ni1 Cl2 180.0 . . ?
N4 Ni1 Cl2 90.54(14) . . ?
N4 Ni1 Cl2 90.54(14) 2_656 . ?
N1 Ni2 N6 88.4(2) . 2_656 ?
N1 Ni2 N2 90.6(2) . . ?
N6 Ni2 N2 173.7(2) 2_656 . ?
N1 Ni2 O1 89.87(17) . . ?
N6 Ni2 O1 86.6(2) 2_656 . ?
N2 Ni2 O1 87.14(18) . . ?
N1 Ni2 N3 178.9(2) . . ?
N6 Ni2 N3 92.5(2) 2_656 . ?
N2 Ni2 N3 88.4(2) . . ?
O1 Ni2 N3 89.60(18) . . ?
N1 Ni2 Cl1 90.56(15) . . ?
N6 Ni2 Cl1 92.83(19) 2_656 . ?
N2 Ni2 Cl1 93.45(17) . . ?
O1 Ni2 Cl1 179.26(13) . . ?
N3 Ni2 Cl1 89.98(16) . . ?
C32 Si1 C34 108.9(5) . . ?
C32 Si1 C35 106.2(5) . . ?
C34 Si1 C35 114.0(5) . . ?
C32 Si1 C2 107.7(4) . . ?
C34 Si1 C2 107.9(4) . . ?
C35 Si1 C2 111.9(5) . . ?
C16 Si2 C4 110.0(5) . . ?
C16 Si2 C11 108.7(4) . . ?
C4 Si2 C11 111.1(5) . . ?
C16 Si2 C18 109.3(3) . . ?
C4 Si2 C18 108.4(4) . . ?
C11 Si2 C18 109.3(4) . . ?
C25 Si3 C26 111.0(5) . . ?
C25 Si3 C12 109.8(4) . . ?
C26 Si3 C12 107.9(4) . . ?
C25 Si3 C24 109.8(4) . . ?
C26 Si3 C24 108.4(4) . . ?
C12 Si3 C24 109.8(3) . . ?
C7 N1 C6 116.1(5) . . ?
C7 N1 Ni2 120.8(5) . . ?
C6 N1 Ni2 123.1(4) . . ?
C9 N2 C10 116.9(7) . . ?
C9 N2 Ni2 121.7(5) . . ?
C10 N2 Ni2 121.4(4) . . ?
C33 N3 C29 119.4(7) . . ?
C33 N3 Ni2 123.1(5) . . ?
C29 N3 Ni2 117.5(5) . . ?
C3 N4 C13 118.7(7) . . ?
C3 N4 Ni1 122.4(4) . . ?
C13 N4 Ni1 118.7(6) . . ?
C5 N5 C21 118.3(6) . . ?
C5 N5 Ni1 121.1(5) . . ?
C21 N5 Ni1 120.4(4) . . ?
C36 N6 C39 118.6(7) . . ?
C36 N6 Ni2 121.3(4) . 2_656 ?
C39 N6 Ni2 120.1(6) . 2_656 ?
C34 C1 H1A 109.5 . . ?
C34 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C34 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C36 C2 C37 116.5(9) . . ?
C36 C2 Si1 119.3(6) . . ?
C37 C2 Si1 124.2(7) . . ?
N4 C3 C16 124.7(6) . . ?
N4 C3 H3 117.6 . . ?
C16 C3 H3 117.6 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N5 C5 C24 123.1(7) . . ?
N5 C5 H5 118.4 . . ?
C24 C5 H5 118.4 . . ?
N1 C6 C12 125.7(6) . . ?
N1 C6 H6 117.2 . . ?
C12 C6 H6 117.2 . . ?
N1 C7 C8 123.3(7) . . ?
N1 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C7 C8 C28 119.4(7) . . ?
C7 C8 H8 120.3 . . ?
C28 C8 H8 120.3 . . ?
N2 C9 C19 122.8(8) . . ?
N2 C9 H9 118.6 . . ?
C19 C9 H9 118.6 . . ?
N2 C10 C18 123.8(6) . . ?
N2 C10 H10 118.1 . . ?
C18 C10 H10 118.1 . . ?
C28 C12 C6 116.5(6) . . ?
C28 C12 Si3 122.1(5) . . ?
C6 C12 Si3 121.4(5) . . ?
N4 C13 C14 120.4(8) . . ?
N4 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.9(8) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0(8) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C3 116.2(8) . . ?
C15 C16 Si2 121.7(6) . . ?
C3 C16 Si2 122.1(5) . . ?
C20 C18 C10 116.6(7) . . ?
C20 C18 Si2 124.1(6) . . ?
C10 C18 Si2 119.2(5) . . ?
C20 C19 C9 118.3(8) . . ?
C20 C19 H19 120.8 . . ?
C9 C19 H19 120.8 . . ?
C18 C20 C19 121.4(8) . . ?
C18 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 N5 121.1(7) . . ?
C22 C21 H21 119.4 . . ?
N5 C21 H21 119.4 . . ?
C21 C22 C23 121.3(7) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 120.1(7) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C5 116.0(7) . . ?
C23 C24 Si3 123.9(5) . . ?
C5 C24 Si3 119.9(6) . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 Si3 113.5(8) . . ?
C27 C26 H26A 108.9 . . ?
Si3 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
Si3 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C28 C8 119.0(6) . . ?
C12 C28 H28 120.5 . . ?
C8 C28 H28 120.5 . . ?
N3 C29 C30 119.8(9) . . ?
N3 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 119.6(9) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 121.0(8) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 114.7(8) . . ?
C33 C32 Si1 122.6(7) . . ?
C31 C32 Si1 122.7(6) . . ?
N3 C33 C32 125.6(8) . . ?
N3 C33 H33 117.2 . . ?
C32 C33 H33 117.2 . . ?
C1 C34 Si1 109.4(8) . . ?
C1 C34 H34A 109.8 . . ?
Si1 C34 H34A 109.8 . . ?
C1 C34 H34B 109.8 . . ?
Si1 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C2 C36 N6 123.6(7) . . ?
C2 C36 H36 118.2 . . ?
N6 C36 H36 118.2 . . ?
C38 C37 C2 121.6(9) . . ?
C38 C37 H37 119.2 . . ?
C2 C37 H37 119.2 . . ?
C37 C38 C39 119.8(9) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 N6 119.9(9) . . ?
C38 C39 H39 120.0 . . ?
N6 C39 H39 120.0 . . ?
C17 C11 Si2 110.7(8) . . ?
C17 C11 H11A 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
C17 C11 H11B 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Ni1 N5 2.116(5) 2_656 ?
Ni1 N5 2.116(5) . ?
Ni1 O3 2.128(5) . ?
Ni1 N4 2.129(6) . ?
Ni1 N4 2.129(6) 2_656 ?
Ni1 Cl2 2.403(2) . ?
Ni2 N1 2.118(5) . ?
Ni2 N6 2.119(7) 2_656 ?
Ni2 N2 2.122(6) . ?
Ni2 O1 2.124(4) . ?
Ni2 N3 2.145(6) . ?
Ni2 Cl1 2.372(2) . ?
Si1 C32 1.866(10) . ?
Si1 C34 1.870(9) . ?
Si1 C35 1.884(8) . ?
Si1 C2 1.904(9) . ?
Si2 C16 1.852(9) . ?
Si2 C4 1.876(9) . ?
Si2 C11 1.876(9) . ?
Si2 C18 1.898(8) . ?
Si3 C25 1.855(8) . ?
Si3 C26 1.857(10) . ?
Si3 C12 1.862(7) . ?
Si3 C24 1.873(7) . ?
N1 C7 1.341(7) . ?
N1 C6 1.346(8) . ?
N2 C9 1.310(9) . ?
N2 C10 1.347(8) . ?
N3 C33 1.320(9) . ?
N3 C29 1.355(9) . ?
N4 C3 1.331(9) . ?
N4 C13 1.348(8) . ?
N5 C5 1.343(8) . ?
N5 C21 1.353(9) . ?
N6 C36 1.359(9) . ?
N6 C39 1.377(9) . ?
C1 C34 1.583(15) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C36 1.348(10) . ?
C2 C37 1.408(12) . ?
C3 C16 1.412(9) . ?
C3 H3 0.9400 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 C24 1.423(9) . ?
C5 H5 0.9400 . ?
C6 C12 1.389(8) . ?
C6 H6 0.9400 . ?
C7 C8 1.363(9) . ?
C7 H7 0.9400 . ?
C8 C28 1.407(10) . ?
C8 H8 0.9400 . ?
C9 C19 1.379(11) . ?
C9 H9 0.9400 . ?
C10 C18 1.387(9) . ?
C10 H10 0.9400 . ?
C12 C28 1.381(9) . ?
C13 C14 1.418(11) . ?
C13 H13 0.9400 . ?
C14 C15 1.379(12) . ?
C14 H14 0.9400 . ?
C15 C16 1.393(10) . ?
C15 H15 0.9400 . ?
C18 C20 1.335(10) . ?
C19 C20 1.359(12) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.338(10) . ?
C21 H21 0.9400 . ?
C22 C23 1.381(10) . ?
C22 H22 0.9400 . ?
C23 C24 1.365(10) . ?
C23 H23 0.9400 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C27 1.471(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28 0.9400 . ?
C29 C30 1.393(11) . ?
C29 H29 0.9400 . ?
C30 C31 1.359(13) . ?
C30 H30 0.9400 . ?
C31 C32 1.425(12) . ?
C31 H31 0.9400 . ?
C32 C33 1.366(9) . ?
C33 H33 0.9400 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36 0.9400 . ?
C37 C38 1.344(14) . ?
C37 H37 0.9400 . ?
C38 C39 1.374(13) . ?
C38 H38 0.9400 . ?
C39 H39 0.9400 . ?
C11 C17 1.485(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
