#------------------------------------------------------------------------------
#$Date: 2019-11-24 11:54:43 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237855 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/54/7125402.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_7125402
loop_
_publ_author_name
'Kumar, Kilaparthi Sravan'
'Mane, Vishwanath S.'
'Yadav, Ashok'
'Kumbhar, Avinash S.'
'Boomishankar, Ramamoorthy'
_publ_section_title
;
 Photochemical hydrogen evolution from water by a 1D-network of octahedral
 Ni₆L₈ cages.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13156
_journal_page_last               13159
_journal_paper_doi               10.1039/c9cc06286f
_journal_volume                  55
_journal_year                    2019
_chemical_formula_sum            'C128 H156 Cl12 N24 Ni6 O24 Si8'
_chemical_formula_weight         3417.14
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-13 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.724(8)
_cell_length_b                   22.724(8)
_cell_length_c                   16.435(7)
_cell_measurement_reflns_used    2041
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.57
_cell_measurement_theta_min      2.36
_cell_volume                     8487(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker 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  0.1813
_diffrn_reflns_av_unetI/netI     0.1129
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48746
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         4.130
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       plate
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6001
_refine_diff_density_max         1.618
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7463
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1745
_refine_ls_R_factor_gt           0.0880
_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)+(0.1521P)²+23.1915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2341
_refine_ls_wR_factor_ref         0.2959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3800
_reflns_number_total             7463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc06286f2.cif
_cod_data_source_block           1D_Cage
_cod_original_cell_volume        8487(7)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               7125402
_shelx_shelxl_version_number     2014/7
_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+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -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
Ni1 Ni 0.2500 0.2500 1.11568(12) 0.0266(5) Uani 1 4 d S T P . .
Ni2 Ni 0.2500 0.2500 0.42649(13) 0.0296(6) Uani 1 4 d S T P . .
Ni3 Ni 0.49244(5) 0.31564(5) 0.76735(7) 0.0401(4) Uani 1 1 d . . . . .
Cl1 Cl 0.2500 0.2500 0.9720(3) 0.0467(12) Uani 1 4 d S T P . .
Cl2 Cl 0.2500 0.2500 0.2729(2) 0.0266(8) Uani 1 4 d S T P . .
Cl3 Cl 0.2500 0.2500 0.5689(3) 0.0567(14) Uani 1 4 d S T P . .
Cl4 Cl 0.39286(14) 0.29052(13) 0.76607(19) 0.0676(8) Uani 1 1 d . . . . .
Cl5 Cl 0.5947(2) 0.3498(3) 0.7680(4) 0.0456(14) Uiso 0.5 1 d . U P A 1
O1W O 0.5867(8) 0.3285(8) 0.7791(11) 0.064(5) Uiso 0.5 1 d . U P A 2
Cl6 Cl 0.1977(5) 0.5653(3) 0.2809(4) 0.051(3) Uiso 0.398(16) 1 d . U P . .
Cl6' Cl 0.1695(6) 0.5529(4) 0.2858(5) 0.054(3) Uiso 0.352(16) 1 d . U P . .
Si1 Si 0.37185(12) 0.46244(11) 1.01001(15) 0.0400(7) Uani 1 1 d . . . . .
Si2 Si 0.37302(12) 0.46638(11) 0.52825(15) 0.0382(7) Uani 1 1 d . . . . .
C1 C 0.4063(5) 0.5204(5) 1.0758(6) 0.057(3) Uani 1 1 d . . . . .
H1A H 0.4386 0.5393 1.0461 0.086 Uiso 1 1 calc R U . . .
H1B H 0.3767 0.5501 1.0900 0.086 Uiso 1 1 calc R U . . .
H1C H 0.4216 0.5023 1.1256 0.086 Uiso 1 1 calc R U . . .
C2 C 0.4073(4) 0.5235(4) 0.4628(6) 0.048(2) Uani 1 1 d . . . . .
H2A H 0.4478 0.5120 0.4499 0.072 Uiso 1 1 calc R U . . .
H2B H 0.3847 0.5273 0.4123 0.072 Uiso 1 1 calc R U . . .
H2C H 0.4074 0.5612 0.4916 0.072 Uiso 1 1 calc R U . . .
C11 C 0.3113(4) 0.4285(4) 1.0691(5) 0.035(2) Uani 1 1 d . . . . .
C12 C 0.3005(4) 0.3679(4) 1.0700(5) 0.033(2) Uani 1 1 d . . . . .
H12 H 0.3231 0.3439 1.0344 0.040 Uiso 1 1 calc R U . . .
N13 N 0.2607(3) 0.3412(3) 1.1172(4) 0.0278(15) Uani 1 1 d . . . . .
C14 C 0.2287(4) 0.3752(4) 1.1666(5) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.2007 0.3568 1.2012 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2342(4) 0.4348(4) 1.1700(5) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.2105 0.4574 1.2058 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2759(4) 0.4620(4) 1.1191(5) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.2798 0.5036 1.1193 0.050 Uiso 1 1 calc R U . . .
C21 C 0.3436(4) 0.4976(4) 0.9145(5) 0.041(2) Uani 1 1 d . . . . .
C22 C 0.2907(4) 0.4840(4) 0.8788(5) 0.039(2) Uani 1 1 d . . . . .
H22 H 0.2689 0.4519 0.9004 0.047 Uiso 1 1 calc R U . . .
N23 N 0.2681(4) 0.5129(3) 0.8155(5) 0.045(2) Uani 1 1 d . . . . .
C24 C 0.2988(5) 0.5581(4) 0.7848(6) 0.051(3) Uani 1 1 d . . . . .
H24 H 0.2825 0.5802 0.7413 0.061 Uiso 1 1 calc R U . . .
C25 C 0.3537(5) 0.5735(5) 0.8147(7) 0.061(3) Uani 1 1 d . . . . .
H25 H 0.3756 0.6042 0.7896 0.074 Uiso 1 1 calc R U . . .
C26 C 0.3762(5) 0.5444(4) 0.8802(6) 0.053(3) Uani 1 1 d . . . . .
H26 H 0.4132 0.5554 0.9025 0.063 Uiso 1 1 calc R U . . .
C31 C 0.4303(4) 0.4064(4) 0.9862(6) 0.040(2) Uani 1 1 d . . . . .
C32 C 0.4389(4) 0.3849(4) 0.9072(6) 0.044(2) Uani 1 1 d . . . . .
H32 H 0.4117 0.3960 0.8661 0.052 Uiso 1 1 calc R U . . .
N33 N 0.4837(3) 0.3491(4) 0.8868(5) 0.0422(19) Uani 1 1 d . . . . .
C34 C 0.5209(4) 0.3333(4) 0.9452(6) 0.046(2) Uani 1 1 d . . . . .
H34 H 0.5531 0.3087 0.9309 0.056 Uiso 1 1 calc R U . . .
C35 C 0.5155(4) 0.3505(4) 1.0262(6) 0.047(2) Uani 1 1 d . . . . .
H35 H 0.5425 0.3375 1.0664 0.056 Uiso 1 1 calc R U . . .
C36 C 0.4692(4) 0.3874(4) 1.0460(6) 0.045(2) Uani 1 1 d . . . . .
H36 H 0.4639 0.3998 1.1007 0.054 Uiso 1 1 calc R U . . .
C41 C 0.3732(4) 0.3946(4) 0.4722(5) 0.037(2) Uani 1 1 d . . . . .
C42 C 0.3263(4) 0.3562(4) 0.4715(5) 0.033(2) Uani 1 1 d . . . . .
H42 H 0.2937 0.3650 0.5055 0.040 Uiso 1 1 calc R U . . .
N43 N 0.3238(3) 0.3071(3) 0.4261(4) 0.0317(16) Uani 1 1 d . . . . .
C44 C 0.3710(4) 0.2940(4) 0.3794(5) 0.039(2) Uani 1 1 d . . . . .
H44 H 0.3691 0.2602 0.3454 0.047 Uiso 1 1 calc R U . . .
C45 C 0.4213(4) 0.3270(4) 0.3788(6) 0.044(2) Uani 1 1 d . . . . .
H45 H 0.4544 0.3150 0.3476 0.053 Uiso 1 1 calc R U . . .
C46 C 0.4231(4) 0.3780(4) 0.4243(6) 0.045(2) Uani 1 1 d . . . . .
H46 H 0.4573 0.4020 0.4238 0.054 Uiso 1 1 calc R U . . .
C51 C 0.2967(4) 0.4901(4) 0.5507(5) 0.040(2) Uani 1 1 d . . . . .
C52 C 0.2700(4) 0.4822(4) 0.6280(5) 0.038(2) Uani 1 1 d . . . . .
H52 H 0.2913 0.4605 0.6678 0.046 Uiso 1 1 calc R U . . .
N53 N 0.2175(3) 0.5029(3) 0.6485(5) 0.0396(19) Uani 1 1 d . . . . .
C54 C 0.1874(5) 0.5334(4) 0.5926(6) 0.052(3) Uani 1 1 d . . . . .
H54 H 0.1502 0.5495 0.6071 0.062 Uiso 1 1 calc R U . . .
C55 C 0.2080(5) 0.5423(4) 0.5155(6) 0.050(3) Uani 1 1 d . . . . .
H55 H 0.1849 0.5630 0.4768 0.060 Uiso 1 1 calc R U . . .
C56 C 0.2632(5) 0.5207(4) 0.4943(6) 0.046(2) Uani 1 1 d . . . . .
H56 H 0.2780 0.5269 0.4409 0.055 Uiso 1 1 calc R U . . .
C61 C 0.4175(4) 0.4602(4) 0.6226(6) 0.040(2) Uani 1 1 d . . . . .
C62 C 0.4339(4) 0.4054(4) 0.6561(5) 0.040(2) Uani 1 1 d . . . . .
H62 H 0.4169 0.3709 0.6334 0.048 Uiso 1 1 calc R U . . .
N63 N 0.4720(3) 0.3986(3) 0.7181(5) 0.0416(19) Uani 1 1 d . . . . .
C64 C 0.4957(5) 0.4487(5) 0.7492(6) 0.053(3) Uani 1 1 d . . . . .
H64 H 0.5244 0.4453 0.7909 0.064 Uiso 1 1 calc R U . . .
C65 C 0.4802(5) 0.5041(5) 0.7234(6) 0.055(3) Uani 1 1 d . . . . .
H65 H 0.4960 0.5381 0.7490 0.066 Uiso 1 1 calc R U . . .
C66 C 0.4413(4) 0.5094(4) 0.6594(6) 0.044(2) Uani 1 1 d . . . . .
H66 H 0.4306 0.5474 0.6404 0.053 Uiso 1 1 calc R U . . .
O1 O 0.1406(8) 0.6683(9) 0.3901(12) 0.057(5) Uiso 0.4 1 d . . P . .
O2 O 0.3080(8) 0.3406(8) 0.8632(12) 0.063(5) Uiso 0.4 1 d . . P . .
O3 O 0.3473(8) 0.2028(8) 0.6699(12) 0.060(5) Uiso 0.4 1 d . . P . .
O4 O 0.3837(8) 0.4234(8) 0.2377(11) 0.059(5) Uiso 0.4 1 d . . P . .
O5 O 0.6694(9) 0.4608(9) 0.7179(13) 0.072(6) Uiso 0.4 1 d . . P . .
O6 O 0.1847(11) 0.7038(11) 0.4942(17) 0.058(6) Uiso 0.3 1 d . . P . .
O7 O 0.6278(10) 0.2212(10) 0.0217(14) 0.070(6) Uiso 0.35 1 d . . P . .
O8 O 0.6618(11) 0.2755(11) 0.8801(16) 0.084(7) Uiso 0.35 1 d . . P . .
O9 O 0.1258(8) 0.6403(8) 0.3852(11) 0.047(4) Uiso 0.4 1 d . . P . .
O10 O 0.1729(9) 0.6956(9) 0.5447(15) 0.045(5) Uiso 0.3 1 d . . P . .
O11 O 0.6642(17) 0.3867(17) 0.675(3) 0.071(11) Uiso 0.2 1 d . . P . .
O12 O 0.7500 0.2500 0.776(2) 0.033(9) Uiso 0.2 2 d S . P . .
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N13 Ni1 N13 178.6(4) . 2
N13 Ni1 N13 89.990(7) . 4
N13 Ni1 N13 89.992(5) 2 4
N13 Ni1 N13 89.993(5) . 3
N13 Ni1 N13 89.992(7) 2 3
N13 Ni1 N13 178.6(4) 4 3
N13 Ni1 Cl1 90.69(18) . .
N13 Ni1 Cl1 90.69(18) 2 .
N13 Ni1 Cl1 90.69(18) 4 .
N13 Ni1 Cl1 90.69(18) 3 .
N13 Ni1 Cl2 89.31(18) . 1_556
N13 Ni1 Cl2 89.31(18) 2 1_556
N13 Ni1 Cl2 89.31(18) 4 1_556
N13 Ni1 Cl2 89.31(18) 3 1_556
Cl1 Ni1 Cl2 180.0 . 1_556
N43 Ni2 N43 179.7(4) . 2
N43 Ni2 N43 90.000(2) . 4
N43 Ni2 N43 90.000(2) 2 4
N43 Ni2 N43 89.999(2) . 3
N43 Ni2 N43 90.000(2) 2 3
N43 Ni2 N43 179.7(4) 4 3
N43 Ni2 Cl3 90.17(18) . .
N43 Ni2 Cl3 90.17(18) 2 .
N43 Ni2 Cl3 90.17(18) 4 .
N43 Ni2 Cl3 90.17(18) 3 .
N43 Ni2 Cl2 89.83(18) . .
N43 Ni2 Cl2 89.83(18) 2 .
N43 Ni2 Cl2 89.83(18) 4 .
N43 Ni2 Cl2 89.83(18) 3 .
Cl3 Ni2 Cl2 180.0 . .
N63 Ni3 N53 89.4(3) . 4
N63 Ni3 N23 179.4(3) . 4
N53 Ni3 N23 90.0(3) 4 4
N63 Ni3 N33 90.8(3) . .
N53 Ni3 N33 178.9(3) 4 .
N23 Ni3 N33 89.8(3) 4 .
N63 Ni3 O1W 97.5(5) . .
N53 Ni3 O1W 91.1(5) 4 .
N23 Ni3 O1W 82.6(5) 4 .
N33 Ni3 O1W 87.8(5) . .
N63 Ni3 Cl4 90.1(2) . .
N53 Ni3 Cl4 90.8(2) 4 .
N23 Ni3 Cl4 89.8(2) 4 .
N33 Ni3 Cl4 90.3(2) . .
O1W Ni3 Cl4 172.2(5) . .
N63 Ni3 Cl5 85.8(2) . .
N53 Ni3 Cl5 90.6(2) 4 .
N23 Ni3 Cl5 94.3(3) 4 .
N33 Ni3 Cl5 88.4(2) . .
Cl4 Ni3 Cl5 175.66(17) . .
Ni2 Cl2 Ni1 180.0 . 1_554
C11 Si1 C21 111.2(4) . .
C11 Si1 C1 107.5(4) . .
C21 Si1 C1 109.0(4) . .
C11 Si1 C31 110.6(4) . .
C21 Si1 C31 110.8(4) . .
C1 Si1 C31 107.5(5) . .
C51 Si2 C61 111.4(4) . .
C51 Si2 C2 107.7(4) . .
C61 Si2 C2 108.0(4) . .
C51 Si2 C41 110.7(4) . .
C61 Si2 C41 110.1(4) . .
C2 Si2 C41 108.8(4) . .
Si1 C1 H1A 109.5 . .
Si1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Si1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Si2 C2 H2A 109.5 . .
Si2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Si2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C16 C11 C12 115.8(8) . .
C16 C11 Si1 121.0(7) . .
C12 C11 Si1 123.1(7) . .
N13 C12 C11 124.8(8) . .
N13 C12 H12 117.6 . .
C11 C12 H12 117.6 . .
C14 N13 C12 117.3(7) . .
C14 N13 Ni1 121.2(5) . .
C12 N13 Ni1 121.4(5) . .
N13 C14 C15 123.4(8) . .
N13 C14 H14 118.3 . .
C15 C14 H14 118.3 . .
C14 C15 C16 118.3(8) . .
C14 C15 H15 120.9 . .
C16 C15 H15 120.9 . .
C11 C16 C15 120.3(8) . .
C11 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C22 C21 C26 117.2(9) . .
C22 C21 Si1 124.2(7) . .
C26 C21 Si1 118.3(8) . .
N23 C22 C21 124.1(8) . .
N23 C22 H22 118.0 . .
C21 C22 H22 118.0 . .
C22 N23 C24 118.1(9) . .
C22 N23 Ni3 122.1(6) . 3
C24 N23 Ni3 119.7(7) . 3
N23 C24 C25 121.9(10) . .
N23 C24 H24 119.1 . .
C25 C24 H24 119.1 . .
C26 C25 C24 119.7(10) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C25 C26 C21 118.9(10) . .
C25 C26 H26 120.6 . .
C21 C26 H26 120.6 . .
C36 C31 C32 117.3(9) . .
C36 C31 Si1 120.8(7) . .
C32 C31 Si1 121.8(8) . .
N33 C32 C31 123.2(9) . .
N33 C32 H32 118.4 . .
C31 C32 H32 118.4 . .
C34 N33 C32 117.7(8) . .
C34 N33 Ni3 120.9(7) . .
C32 N33 Ni3 121.3(6) . .
N33 C34 C35 123.8(10) . .
N33 C34 H34 118.1 . .
C35 C34 H34 118.1 . .
C36 C35 C34 117.6(10) . .
C36 C35 H35 121.2 . .
C34 C35 H35 121.2 . .
C35 C36 C31 120.4(9) . .
C35 C36 H36 119.8 . .
C31 C36 H36 119.8 . .
C42 C41 C46 116.2(8) . .
C42 C41 Si2 123.7(7) . .
C46 C41 Si2 120.1(7) . .
N43 C42 C41 124.4(8) . .
N43 C42 H42 117.8 . .
C41 C42 H42 117.8 . .
C42 N43 C44 117.6(7) . .
C42 N43 Ni2 122.8(6) . .
C44 N43 Ni2 119.6(6) . .
N43 C44 C45 123.1(9) . .
N43 C44 H44 118.4 . .
C45 C44 H44 118.4 . .
C44 C45 C46 118.8(9) . .
C44 C45 H45 120.6 . .
C46 C45 H45 120.6 . .
C45 C46 C41 119.7(9) . .
C45 C46 H46 120.2 . .
C41 C46 H46 120.2 . .
C56 C51 C52 115.5(9) . .
C56 C51 Si2 121.7(7) . .
C52 C51 Si2 122.7(7) . .
N53 C52 C51 124.5(9) . .
N53 C52 H52 117.8 . .
C51 C52 H52 117.8 . .
C52 N53 C54 118.0(8) . .
C52 N53 Ni3 121.1(6) . 3
C54 N53 Ni3 120.7(6) . 3
N53 C54 C55 122.5(10) . .
N53 C54 H54 118.8 . .
C55 C54 H54 118.8 . .
C54 C55 C56 119.4(10) . .
C54 C55 H55 120.3 . .
C56 C55 H55 120.3 . .
C51 C56 C55 120.2(9) . .
C51 C56 H56 119.9 . .
C55 C56 H56 119.9 . .
C66 C61 C62 116.1(9) . .
C66 C61 Si2 121.2(8) . .
C62 C61 Si2 122.4(7) . .
N63 C62 C61 124.4(8) . .
N63 C62 H62 117.8 . .
C61 C62 H62 117.8 . .
C62 N63 C64 116.4(9) . .
C62 N63 Ni3 122.3(6) . .
C64 N63 Ni3 121.2(7) . .
N63 C64 C65 123.3(9) . .
N63 C64 H64 118.4 . .
C65 C64 H64 118.4 . .
C64 C65 C66 118.7(9) . .
C64 C65 H65 120.7 . .
C66 C65 H65 120.7 . .
C65 C66 C61 121.0(10) . .
C65 C66 H66 119.5 . .
C61 C66 H66 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N13 2.087(6) .
Ni1 N13 2.087(6) 2
Ni1 N13 2.087(6) 4
Ni1 N13 2.087(6) 3
Ni1 Cl1 2.362(6) .
Ni1 Cl2 2.583(4) 1_556
Ni2 N43 2.120(7) .
Ni2 N43 2.120(7) 2
Ni2 N43 2.120(7) 4
Ni2 N43 2.120(7) 3
Ni2 Cl3 2.340(6) .
Ni2 Cl2 2.525(4) .
Ni3 N63 2.104(8) .
Ni3 N53 2.107(7) 4
Ni3 N23 2.113(8) 4
Ni3 N33 2.114(8) .
Ni3 O1W 2.170(18) .
Ni3 Cl4 2.334(3) .
Ni3 Cl5 2.450(6) .
Cl2 Ni1 2.583(4) 1_554
Cl6 Cl6' 0.704(9) .
Si1 C11 1.853(9) .
Si1 C21 1.874(10) .
Si1 C1 1.876(9) .
Si1 C31 1.881(10) .
Si2 C51 1.854(10) .
Si2 C61 1.856(10) .
Si2 C2 1.857(9) .
Si2 C41 1.874(9) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C11 C16 1.379(12) .
C11 C12 1.399(12) .
C12 N13 1.337(10) .
C12 H12 0.9500 .
N13 C14 1.336(10) .
C14 C15 1.360(12) .
C14 H14 0.9500 .
C15 C16 1.407(13) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C22 1.372(13) .
C21 C26 1.415(13) .
C22 N23 1.333(12) .
C22 H22 0.9500 .
N23 C24 1.341(12) .
N23 Ni3 2.113(8) 3
C24 C25 1.385(15) .
C24 H24 0.9500 .
C25 C26 1.364(15) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C36 1.390(13) .
C31 C32 1.401(13) .
C32 N33 1.346(12) .
C32 H32 0.9500 .
N33 C34 1.329(12) .
C34 C35 1.394(13) .
C34 H34 0.9500 .
C35 C36 1.383(13) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 C42 1.376(12) .
C41 C46 1.431(12) .
C42 N43 1.343(10) .
C42 H42 0.9500 .
N43 C44 1.353(11) .
C44 C45 1.366(13) .
C44 H44 0.9500 .
C45 C46 1.380(13) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C51 C56 1.386(13) .
C51 C52 1.418(12) .
C52 N53 1.326(11) .
C52 H52 0.9500 .
N53 C54 1.340(12) .
N53 Ni3 2.107(7) 3
C54 C55 1.365(14) .
C54 H54 0.9500 .
C55 C56 1.392(14) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C61 C66 1.380(12) .
C61 C62 1.413(13) .
C62 N63 1.345(11) .
C62 H62 0.9500 .
N63 C64 1.359(12) .
C64 C65 1.374(16) .
C64 H64 0.9500 .
C65 C66 1.379(14) .
C65 H65 0.9500 .
C66 H66 0.9500 .
O1 O9 0.72(2) .
O6 O10 0.89(3) .
