#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:13:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179236 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/56/4315618.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_4315618
loop_
_publ_author_name
'Jimmy U. Franco'
'Justin C. Hammons'
'Daniel Rios'
'Marilyn M. Olmstead'
_publ_contact_author_email       mmolmstead@ucdavis.edu
_publ_contact_author_fax         5307528995
_publ_contact_author_name        'Marilyn M. Olmstead'
_publ_section_title
;
 New Tetraazaannulene Hosts for Fullerenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5120
_journal_page_last               5125
_journal_paper_doi               10.1021/ic1002513
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C92 H26 N4 Ni S4'
_chemical_formula_weight         1374.12
_chemical_name_common            '[(NapTMAA)Ni].C60.2CS2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6509(11)
_cell_length_b                   17.0655(14)
_cell_length_c                   25.783(2)
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.0
_cell_volume                     5566.4(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'Apex2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      92(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            69629
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.9405
_exptl_absorpt_correction_T_min  0.8227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green-black
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.239
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         6887
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0554P)²+17.6993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                5153
_reflns_number_total             6887
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic1002513_si_002_3.cif
_cod_data_source_block           juf35
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               4315618
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.7500 0.7500 0.35751(3) 0.02211(19) Uani 1 4 d S . .
N1 N 0.8500(2) 0.67055(15) 0.35801(10) 0.0240(6) Uani 1 1 d . . .
C1 C 0.8073(3) 0.60217(19) 0.33529(13) 0.0267(7) Uani 1 1 d . . .
C2 C 0.8614(3) 0.54462(19) 0.30896(13) 0.0287(7) Uani 1 1 d . . .
H2 H 0.9364 0.5455 0.3083 0.034 Uiso 1 1 calc R . .
C3 C 0.8063(3) 0.4841(2) 0.28284(13) 0.0299(7) Uani 1 1 d . . .
C4 C 0.8603(3) 0.4251(2) 0.25471(13) 0.0318(8) Uani 1 1 d . . .
H4 H 0.9353 0.4257 0.2531 0.038 Uiso 1 1 calc R . .
C5 C 0.8052(3) 0.3669(2) 0.22973(13) 0.0343(8) Uani 1 1 d . . .
H5 H 0.8425 0.3263 0.2123 0.041 Uiso 1 1 calc R . .
C6 C 0.9458(3) 0.67642(18) 0.37908(12) 0.0229(6) Uani 1 1 d . . .
C7 C 0.9883(4) 0.7500 0.39189(17) 0.0234(9) Uani 1 2 d S . .
H7 H 1.0523 0.7500 0.4112 0.028 Uiso 1 2 calc SR . .
C8 C 1.0104(3) 0.60489(19) 0.39348(13) 0.0272(7) Uani 1 1 d . . .
H8A H 0.9631 0.5603 0.3994 0.041 Uiso 1 1 calc R . .
H8B H 1.0506 0.6156 0.4252 0.041 Uiso 1 1 calc R . .
H8C H 1.0594 0.5924 0.3652 0.041 Uiso 1 1 calc R . .
Ni2 Ni 0.7500 0.2500 0.09783(3) 0.01989(19) Uani 1 4 d S . .
N2 N 0.8505(2) 0.33043(14) 0.09925(10) 0.0229(5) Uani 1 1 d . . .
C9 C 0.8072(3) 0.40083(17) 0.07957(12) 0.0258(7) Uani 1 1 d . . .
C10 C 0.8611(3) 0.46142(18) 0.05697(13) 0.0310(8) Uani 1 1 d . . .
H10 H 0.9362 0.4616 0.0577 0.037 Uiso 1 1 calc R . .
C11 C 0.8064(3) 0.52414(19) 0.03237(15) 0.0361(8) Uani 1 1 d . . .
C12 C 0.8609(4) 0.5846(2) 0.00566(18) 0.0509(11) Uani 1 1 d . . .
H12 H 0.9359 0.5859 0.0060 0.061 Uiso 1 1 calc R . .
C13 C 0.8058(5) 0.6413(2) -0.0207(2) 0.0702(16) Uani 1 1 d . . .
H13 H 0.8430 0.6808 -0.0391 0.084 Uiso 1 1 calc R . .
C14 C 0.9468(3) 0.32345(18) 0.11980(12) 0.0240(6) Uani 1 1 d . . .
C15 C 0.9896(4) 0.2500 0.13178(18) 0.0255(9) Uani 1 2 d S . .
H15 H 1.0549 0.2500 0.1500 0.031 Uiso 1 2 calc SR . .
C16 C 1.0125(3) 0.3940(2) 0.13489(15) 0.0346(8) Uani 1 1 d . . .
H16A H 0.9658 0.4384 0.1424 0.052 Uiso 1 1 calc R . .
H16B H 1.0600 0.4078 0.1063 0.052 Uiso 1 1 calc R . .
H16C H 1.0544 0.3816 0.1658 0.052 Uiso 1 1 calc R . .
C17 C 1.0235(2) 0.2904(2) -0.16452(14) 0.0286(7) Uani 1 1 d U . .
C18 C 0.9887(3) 0.3326(2) -0.11910(17) 0.0421(10) Uani 1 1 d U . .
C19 C 0.9323(3) 0.4011(2) -0.1363(2) 0.0588(14) Uani 1 1 d U . .
C20 C 0.9323(3) 0.4017(2) -0.1919(2) 0.0576(14) Uani 1 1 d U . .
C21 C 0.9889(3) 0.3331(2) -0.21006(17) 0.0394(9) Uani 1 1 d U . .
C22 C 0.9555(3) 0.2925(3) -0.25366(15) 0.0491(12) Uani 1 1 d U . .
C23 C 0.8616(3) 0.3192(4) -0.28128(17) 0.0688(18) Uani 1 1 d U . .
C24 C 0.8083(3) 0.3861(4) -0.2639(2) 0.076(2) Uani 1 1 d U . .
C25 C 0.8435(4) 0.4276(3) -0.2186(3) 0.0734(19) Uani 1 1 d U . .
C26 C 0.7500 0.4530(4) -0.1905(5) 0.082(3) Uani 1 2 d SU . .
C27 C 0.7500 0.4525(4) -0.1372(5) 0.084(3) Uani 1 2 d SU . .
C28 C 0.8427(4) 0.4260(3) -0.1090(3) 0.078(2) Uani 1 1 d U . .
C29 C 0.8079(4) 0.3836(4) -0.0639(3) 0.079(2) Uani 1 1 d U . .
C30 C 0.8618(4) 0.3186(4) -0.04755(18) 0.075(2) Uani 1 1 d U . .
C31 C 0.9551(3) 0.2924(3) -0.07577(16) 0.0532(12) Uani 1 1 d U . .
C32 C 0.8052(5) 0.2500 -0.0301(2) 0.081(3) Uani 1 2 d SU . .
C33 C 0.8058(5) 0.2500 -0.2986(2) 0.076(3) Uani 1 2 d SU . .
C34 C 1.0241(4) 0.7908(3) 0.6140(3) 0.0768(18) Uani 1 1 d . . .
C35 C 0.9885(4) 0.8320(3) 0.6601(3) 0.0679(16) Uani 1 1 d . . .
C36 C 0.9331(4) 0.9008(3) 0.6423(2) 0.0552(12) Uani 1 1 d . . .
C37 C 0.9326(4) 0.9010(3) 0.5859(2) 0.0555(12) Uani 1 1 d . . .
C38 C 0.9886(4) 0.8325(3) 0.5675(2) 0.0630(14) Uani 1 1 d . . .
C39 C 0.9523(4) 0.7930(3) 0.5244(2) 0.0637(15) Uani 1 1 d . . .
C40 C 0.8606(5) 0.8193(3) 0.49755(17) 0.0577(14) Uani 1 1 d . . .
C41 C 0.8076(4) 0.8861(2) 0.51438(16) 0.0509(11) Uani 1 1 d . . .
C42 C 0.8442(4) 0.9276(2) 0.55990(17) 0.0465(11) Uani 1 1 d . . .
C43 C 0.7500 0.9537(3) 0.5881(2) 0.0465(15) Uani 1 2 d S . .
C44 C 0.7500 0.9537(3) 0.6413(2) 0.0455(15) Uani 1 2 d S . .
C45 C 0.8434(4) 0.9277(2) 0.66902(17) 0.0508(12) Uani 1 1 d . . .
C46 C 0.8077(4) 0.8855(2) 0.71472(16) 0.0570(13) Uani 1 1 d . . .
C47 C 0.8608(5) 0.8194(3) 0.73169(17) 0.0645(16) Uani 1 1 d . . .
C48 C 0.9530(5) 0.7921(3) 0.7041(2) 0.0695(17) Uani 1 1 d . . .
C49 C 0.8027(7) 0.7500 0.4803(2) 0.061(2) Uani 1 2 d S . .
C50 C 0.8046(7) 0.7500 0.7493(2) 0.073(3) Uani 1 2 d S . .
S1 S 0.7500 0.43827(14) 0.41109(9) 0.0724(6) Uani 1 2 d S . .
S2 S 0.7500 0.35683(16) 0.51669(8) 0.0712(6) Uani 1 2 d S . .
C51 C 0.7500 0.3970(4) 0.4632(3) 0.0431(14) Uani 1 2 d S . .
S3 S 0.7500 0.57863(7) 0.16680(5) 0.0331(3) Uani 1 2 d S . .
S4 S 0.7500 0.7500 0.23856(8) 0.0690(9) Uani 1 4 d S . .
S5 S 0.7500 0.72165(13) 0.09065(9) 0.0225(4) Uani 0.50 2 d SP . .
C52 C 0.7500 0.6565(6) 0.2057(4) 0.0264(19) Uani 0.50 2 d SP . .
C53 C 0.7500 0.6483(5) 0.1264(3) 0.0218(17) Uani 0.50 2 d SP . .
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 Ni1 N1 179.20(17) 7_575 8_755 ?
N1 Ni1 N1 86.05(16) 7_575 2_665 ?
N1 Ni1 N1 93.95(16) 8_755 2_665 ?
N1 Ni1 N1 93.95(16) 7_575 . ?
N1 Ni1 N1 86.05(16) 8_755 . ?
N1 Ni1 N1 179.20(17) 2_665 . ?
C6 N1 C1 125.4(3) . . ?
C6 N1 Ni1 124.7(2) . . ?
C1 N1 Ni1 109.9(2) . . ?
C2 C1 N1 127.1(3) . . ?
C2 C1 C1 119.8(2) . 8_755 ?
N1 C1 C1 112.50(17) . 8_755 ?
C1 C2 C3 120.7(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 C3 119.5(2) . 8_755 ?
C4 C3 C3 118.8(2) . 8_755 ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C5 120.5(2) . 8_755 ?
C4 C5 H5 119.8 . . ?
C5 C5 H5 119.8 8_755 . ?
N1 C6 C7 120.7(3) . . ?
N1 C6 C8 122.0(3) . . ?
C7 C6 C8 117.1(3) . . ?
C6 C7 C6 126.7(4) . 7_575 ?
C6 C7 H7 116.7 . . ?
C6 C7 H7 116.7 7_575 . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 Ni2 N2 177.76(17) . 2_655 ?
N2 Ni2 N2 85.58(16) . 8_755 ?
N2 Ni2 N2 94.38(16) 2_655 8_755 ?
N2 Ni2 N2 94.38(16) . 7_565 ?
N2 Ni2 N2 85.58(16) 2_655 7_565 ?
N2 Ni2 N2 177.76(17) 8_755 7_565 ?
C14 N2 C9 124.9(3) . . ?
C14 N2 Ni2 124.3(2) . . ?
C9 N2 Ni2 110.7(2) . . ?
C10 C9 N2 126.9(3) . . ?
C10 C9 C9 119.9(2) . 8_755 ?
N2 C9 C9 112.78(17) . 8_755 ?
C9 C10 C11 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 121.8(4) . . ?
C12 C11 C11 119.0(3) . 8_755 ?
C10 C11 C11 119.1(2) . 8_755 ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C13 120.6(3) . 8_755 ?
C12 C13 H13 119.7 . . ?
C13 C13 H13 119.7 8_755 . ?
N2 C14 C15 121.4(3) . . ?
N2 C14 C16 122.2(3) . . ?
C15 C14 C16 116.3(3) . . ?
C14 C15 C14 127.1(4) 7_565 . ?
C14 C15 H15 116.4 7_565 . ?
C14 C15 H15 116.4 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C17 C18 119.9(2) 7_565 . ?
C17 C17 C21 120.1(2) 7_565 . ?
C18 C17 C21 108.3(3) . . ?
C31 C18 C19 120.0(4) . . ?
C31 C18 C17 120.2(4) . . ?
C19 C18 C17 107.9(4) . . ?
C28 C19 C20 120.0(5) . . ?
C28 C19 C18 119.6(6) . . ?
C20 C19 C18 108.3(4) . . ?
C25 C20 C19 119.9(5) . . ?
C25 C20 C21 119.7(5) . . ?
C19 C20 C21 108.5(4) . . ?
C22 C21 C17 119.9(4) . . ?
C22 C21 C20 121.0(4) . . ?
C17 C21 C20 107.0(4) . . ?
C21 C22 C22 120.0(2) . 7_565 ?
C21 C22 C23 119.2(5) . . ?
C22 C22 C23 108.2(3) 7_565 . ?
C24 C23 C33 122.0(4) . . ?
C24 C23 C22 119.4(5) . . ?
C33 C23 C22 107.1(5) . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 C24 118.8(3) . 8_755 ?
C25 C24 C24 108.1(3) . 8_755 ?
C20 C25 C24 119.8(5) . . ?
C20 C25 C26 120.3(7) . . ?
C24 C25 C26 107.5(6) . . ?
C27 C26 C25 119.8(5) . 8_755 ?
C27 C26 C25 119.8(5) . . ?
C25 C26 C25 108.9(10) 8_755 . ?
C26 C27 C28 120.2(5) . . ?
C26 C27 C28 120.2(5) . 8_755 ?
C28 C27 C28 107.7(10) . 8_755 ?
C19 C28 C29 120.1(5) . . ?
C19 C28 C27 119.7(7) . . ?
C29 C28 C27 108.3(6) . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 C29 119.9(3) . 8_755 ?
C28 C29 C29 107.9(3) . 8_755 ?
C29 C30 C32 120.4(5) . . ?
C29 C30 C31 119.9(6) . . ?
C32 C30 C31 107.9(6) . . ?
C18 C31 C31 119.9(3) . 7_565 ?
C18 C31 C30 120.1(5) . . ?
C31 C31 C30 107.9(4) 7_565 . ?
C32 C32 C30 119.7(3) 2_655 . ?
C32 C32 C30 119.7(3) 2_655 7_565 ?
C30 C32 C30 108.3(6) . 7_565 ?
C33 C33 C23 119.2(3) 2_655 . ?
C33 C33 C23 119.2(3) 2_655 7_565 ?
C23 C33 C23 109.4(6) . 7_565 ?
C34 C34 C35 118.9(3) 7_575 . ?
C34 C34 C38 119.1(3) 7_575 . ?
C35 C34 C38 109.9(5) . . ?
C48 C35 C36 119.9(6) . . ?
C48 C35 C34 122.0(5) . . ?
C36 C35 C34 106.5(5) . . ?
C45 C36 C35 120.2(5) . . ?
C45 C36 C37 119.1(4) . . ?
C35 C36 C37 108.8(5) . . ?
C42 C37 C38 120.1(5) . . ?
C42 C37 C36 119.3(5) . . ?
C38 C37 C36 109.0(5) . . ?
C39 C38 C37 119.8(5) . . ?
C39 C38 C34 121.6(5) . . ?
C37 C38 C34 105.9(5) . . ?
C38 C39 C40 120.6(5) . . ?
C38 C39 C39 119.2(3) . 7_575 ?
C40 C39 C39 108.4(3) . 7_575 ?
C41 C40 C39 120.0(5) . . ?
C41 C40 C49 121.1(5) . . ?
C39 C40 C49 107.5(5) . . ?
C40 C41 C42 120.0(5) . . ?
C40 C41 C41 118.8(3) . 8_755 ?
C42 C41 C41 108.7(3) . 8_755 ?
C37 C42 C41 119.5(4) . . ?
C37 C42 C43 121.1(4) . . ?
C41 C42 C43 107.0(4) . . ?
C44 C43 C42 119.8(3) . 8_755 ?
C44 C43 C42 119.8(3) . . ?
C42 C43 C42 108.8(5) 8_755 . ?
C43 C44 C45 119.5(3) . . ?
C43 C44 C45 119.5(3) . 8_755 ?
C45 C44 C45 109.2(5) . 8_755 ?
C36 C45 C44 121.1(4) . . ?
C36 C45 C46 119.1(4) . . ?
C44 C45 C46 107.3(5) . . ?
C47 C46 C45 120.6(5) . . ?
C47 C46 C46 119.1(3) . 8_755 ?
C45 C46 C46 108.1(3) . 8_755 ?
C46 C47 C48 120.0(5) . . ?
C46 C47 C50 121.6(6) . . ?
C48 C47 C50 106.7(5) . . ?
C35 C48 C48 119.1(3) . 7_575 ?
C35 C48 C47 120.2(5) . . ?
C48 C48 C47 108.8(3) 7_575 . ?
C49 C49 C40 120.1(4) 2_665 . ?
C49 C49 C40 120.1(4) 2_665 7_575 ?
C40 C49 C40 108.2(7) . 7_575 ?
C50 C50 C47 119.3(4) 2_665 . ?
C50 C50 C47 119.3(4) 2_665 7_575 ?
C47 C50 C47 109.1(8) . 7_575 ?
S1 C51 S2 178.8(5) . . ?
C53 S3 C52 78.2(4) . . ?
C52 S4 C52 124.0(6) . 2_665 ?
S5 S5 C53 143.6(3) 2_665 . ?
S3 C52 S4 171.0(6) . . ?
S5 C53 S3 175.2(6) . . ?
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 N1 1.855(3) 7_575 ?
Ni1 N1 1.855(3) 8_755 ?
Ni1 N1 1.855(3) 2_665 ?
Ni1 N1 1.855(3) . ?
N1 C6 1.332(4) . ?
N1 C1 1.413(4) . ?
C1 C2 1.376(4) . ?
C1 C1 1.449(7) 8_755 ?
C2 C3 1.416(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(5) . ?
C3 C3 1.425(7) 8_755 ?
C4 C5 1.374(5) . ?
C4 H4 0.9500 . ?
C5 C5 1.397(8) 8_755 ?
C5 H5 0.9500 . ?
C6 C7 1.405(4) . ?
C6 C8 1.515(4) . ?
C7 C6 1.405(4) 7_575 ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Ni2 N2 1.871(3) . ?
Ni2 N2 1.871(3) 2_655 ?
Ni2 N2 1.871(3) 8_755 ?
Ni2 N2 1.871(3) 7_565 ?
N2 C14 1.335(4) . ?
N2 C9 1.415(4) . ?
C9 C10 1.369(4) . ?
C9 C9 1.446(7) 8_755 ?
C10 C11 1.424(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.419(5) . ?
C11 C11 1.428(8) 8_755 ?
C12 C13 1.371(6) . ?
C12 H12 0.9500 . ?
C13 C13 1.411(11) 8_755 ?
C13 H13 0.9500 . ?
C14 C15 1.400(4) . ?
C14 C16 1.514(4) . ?
C15 C14 1.400(4) 7_565 ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C17 1.380(7) 7_565 ?
C17 C18 1.444(5) . ?
C17 C21 1.449(5) . ?
C18 C31 1.379(6) . ?
C18 C19 1.439(6) . ?
C19 C28 1.400(7) . ?
C19 C20 1.434(8) . ?
C20 C25 1.389(7) . ?
C20 C21 1.451(6) . ?
C21 C22 1.386(6) . ?
C22 C22 1.452(10) 7_565 ?
C22 C23 1.458(6) . ?
C23 C24 1.399(9) . ?
C23 C33 1.447(7) . ?
C24 C25 1.437(9) . ?
C24 C24 1.476(8) 8_755 ?
C25 C26 1.454(9) . ?
C26 C27 1.374(14) . ?
C26 C25 1.454(9) 8_755 ?
C27 C28 1.453(9) . ?
C27 C28 1.453(9) 8_755 ?
C28 C29 1.437(9) . ?
C29 C30 1.369(9) . ?
C29 C29 1.465(9) 8_755 ?
C30 C32 1.445(7) . ?
C30 C31 1.457(6) . ?
C31 C31 1.447(11) 7_565 ?
C32 C32 1.396(13) 2_655 ?
C32 C30 1.445(7) 7_565 ?
C33 C33 1.411(12) 2_655 ?
C33 C23 1.447(7) 7_565 ?
C34 C34 1.392(12) 7_575 ?
C34 C35 1.453(8) . ?
C34 C38 1.465(8) . ?
C35 C48 1.397(8) . ?
C35 C36 1.444(7) . ?
C36 C45 1.404(7) . ?
C36 C37 1.453(7) . ?
C37 C42 1.382(7) . ?
C37 C38 1.447(7) . ?
C38 C39 1.379(8) . ?
C39 C40 1.423(8) . ?
C39 C39 1.469(9) 7_575 ?
C40 C41 1.391(6) . ?
C40 C49 1.461(7) . ?
C41 C42 1.447(6) . ?
C41 C41 1.457(10) 8_755 ?
C42 C43 1.466(6) . ?
C43 C44 1.372(8) . ?
C43 C42 1.466(6) 8_755 ?
C44 C45 1.450(6) . ?
C44 C45 1.450(6) 8_755 ?
C45 C46 1.453(6) . ?
C46 C47 1.385(7) . ?
C46 C46 1.459(11) 8_755 ?
C47 C48 1.442(9) . ?
C47 C50 1.454(7) . ?
C48 C48 1.439(10) 7_575 ?
C49 C49 1.333(17) 2_665 ?
C49 C40 1.461(7) 7_575 ?
C50 C50 1.382(19) 2_665 ?
C50 C47 1.454(7) 7_575 ?
S1 C51 1.517(7) . ?
S2 C51 1.540(7) . ?
S3 C53 1.580(9) . ?
S3 C52 1.664(10) . ?
S4 C52 1.808(10) . ?
S4 C52 1.808(10) 2_665 ?
S5 S5 0.968(4) 2_665 ?
S5 C53 1.555(10) . ?
