#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/08/4310817.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_4310817
loop_
_publ_author_name
'John F. Berry'
'F. Albert Cotton'
'Carlos A. Murillo'
'Brian K. Roberts'
_publ_contact_author_address
;  Laboratory for Molecular Structure and Bonding
   Dept. of Chemistry
   Texas A&M University, PO Box  30012
   College Station, TX 77842-3012, USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_name        'F. A. Cotton'
_publ_contact_author_phone       '(979) 845 4432'
_publ_section_title
;
 An Efficient Synthesis of Acetylide/Trimetal/Acetylide Molecular Wires
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2277
_journal_page_last               2283
_journal_paper_doi               10.1021/ic0354320
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         Ni3(dpa)4(C8H5)2,(C6H6)2.07,(C6H14)0.46
_chemical_formula_sum            'C71.2 H60.9 N12 Ni3'
_chemical_formula_weight         1260.72
_chemical_name_common            Ni3(dpa)4(CCPh)2,2.07benzene,0.46hexane
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 96.6350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2406(11)
_cell_length_b                   23.6427(16)
_cell_length_c                   17.1771(11)
_cell_measurement_reflns_used    8072
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      5
_cell_volume                     6551.3(8)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32723
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.7427
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         11396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0465P)²+39.4731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1898
_reflns_number_gt                8443
_reflns_number_total             11396
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic0354320si20031213_044610_5.cif
_cod_data_source_block           xl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C71.20 H60.90 N12 Ni3'
_cod_database_code               4310817
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.11146(5) 0.42161(3) 0.79939(4) 0.0283(2) Uani 1 1 d . . .
Ni2 Ni 0.24135(4) 0.38480(3) 0.86975(4) 0.02318(19) Uani 1 1 d . . .
Ni3 Ni 0.37062(5) 0.34747(3) 0.94296(4) 0.0276(2) Uani 1 1 d . . .
N1 N 0.0682(3) 0.4040(2) 0.9073(3) 0.0278(11) Uani 1 1 d . . .
N2 N 0.1783(3) 0.3419(2) 0.9355(3) 0.0266(11) Uani 1 1 d . . .
N3 N 0.2894(3) 0.2820(2) 0.9660(2) 0.0282(11) Uani 1 1 d . . .
N4 N 0.0984(3) 0.3355(2) 0.7683(3) 0.0314(12) Uani 1 1 d . . .
N5 N 0.2398(3) 0.32328(19) 0.7986(3) 0.0250(10) Uani 1 1 d . . .
N6 N 0.3802(3) 0.3097(2) 0.8346(3) 0.0305(11) Uani 1 1 d . . .
N7 N 0.1886(3) 0.4330(2) 0.7108(3) 0.0288(11) Uani 1 1 d . . .
N8 N 0.3038(3) 0.4279(2) 0.8041(3) 0.0275(11) Uani 1 1 d . . .
N9 N 0.4197(3) 0.4218(2) 0.8965(3) 0.0306(11) Uani 1 1 d . . .
N10 N 0.1608(3) 0.4983(2) 0.8484(3) 0.0291(11) Uani 1 1 d . . .
N11 N 0.2437(3) 0.44649(19) 0.9409(3) 0.0246(10) Uani 1 1 d . . .
N12 N 0.3247(3) 0.3940(2) 1.0335(3) 0.0269(11) Uani 1 1 d . . .
C1 C 0.0057(4) 0.4527(3) 0.7423(4) 0.0348(14) Uani 1 1 d . . .
C2 C -0.0553(4) 0.4753(3) 0.7127(4) 0.0387(16) Uani 1 1 d . . .
C3 C 0.4755(4) 0.3179(3) 1.0053(3) 0.0319(14) Uani 1 1 d . D .
C4 C 0.5351(4) 0.3027(3) 1.0442(4) 0.0486(19) Uani 1 1 d . . .
C11 C 0.1073(4) 0.3661(3) 0.9577(3) 0.0299(13) Uani 1 1 d . . .
C12 C 0.0797(4) 0.3561(3) 1.0315(4) 0.0423(16) Uani 1 1 d . . .
H12A H 0.1067 0.3300 1.0659 0.051 Uiso 1 1 calc R . .
C13 C 0.0125(4) 0.3854(3) 1.0518(4) 0.0515(19) Uani 1 1 d . . .
H13A H -0.0066 0.3791 1.1001 0.062 Uiso 1 1 calc R . .
C14 C -0.0267(4) 0.4245(3) 1.0003(4) 0.0497(19) Uani 1 1 d . . .
H14A H -0.0724 0.4446 1.0133 0.060 Uiso 1 1 calc R . .
C15 C 0.0032(4) 0.4329(3) 0.9298(4) 0.0376(15) Uani 1 1 d . . .
H15A H -0.0226 0.4598 0.8958 0.045 Uiso 1 1 calc R . .
C20 C -0.1294(4) 0.5038(3) 0.6793(4) 0.0406(17) Uani 1 1 d . . .
C21 C -0.1329(6) 0.5629(3) 0.6784(5) 0.060(2) Uani 1 1 d . . .
H21A H -0.0858 0.5832 0.6974 0.072 Uiso 1 1 calc R . .
C22 C -0.2026(7) 0.5919(5) 0.6509(5) 0.076(3) Uani 1 1 d . . .
H22A H -0.2028 0.6313 0.6508 0.091 Uiso 1 1 calc R . .
C23 C -0.2714(7) 0.5629(6) 0.6237(5) 0.081(3) Uani 1 1 d . . .
H23A H -0.3195 0.5826 0.6059 0.097 Uiso 1 1 calc R . .
C24 C -0.2717(5) 0.5048(6) 0.6217(5) 0.078(3) Uani 1 1 d . . .
H24A H -0.3193 0.4853 0.6020 0.094 Uiso 1 1 calc R . .
C25 C -0.1994(5) 0.4750(4) 0.6496(4) 0.058(2) Uani 1 1 d . . .
H25A H -0.1990 0.4357 0.6480 0.069 Uiso 1 1 calc R . .
C31 C 0.2068(4) 0.2900(2) 0.9615(3) 0.0283(13) Uani 1 1 d . . .
C32 C 0.1546(4) 0.2455(3) 0.9791(4) 0.0381(15) Uani 1 1 d . . .
H32A H 0.0976 0.2511 0.9756 0.046 Uiso 1 1 calc R . .
C33 C 0.1876(5) 0.1940(3) 1.0013(4) 0.0473(18) Uani 1 1 d . . .
H33A H 0.1533 0.1647 1.0138 0.057 Uiso 1 1 calc R . .
C34 C 0.2722(5) 0.1857(3) 1.0052(4) 0.0465(18) Uani 1 1 d . . .
H34A H 0.2959 0.1510 1.0202 0.056 Uiso 1 1 calc R . .
C35 C 0.3202(4) 0.2302(3) 0.9864(3) 0.0378(15) Uani 1 1 d . . .
H35A H 0.3770 0.2245 0.9878 0.045 Uiso 1 1 calc R . .
C41 C 0.1654(4) 0.3003(3) 0.7696(3) 0.0301(13) Uani 1 1 d . . .
C42 C 0.1539(4) 0.2431(3) 0.7467(4) 0.0405(16) Uani 1 1 d . . .
H42A H 0.1995 0.2194 0.7462 0.049 Uiso 1 1 calc R . .
C43 C 0.0763(5) 0.2228(3) 0.7256(4) 0.0471(18) Uani 1 1 d . . .
H43A H 0.0688 0.1851 0.7112 0.057 Uiso 1 1 calc R . .
C44 C 0.0081(5) 0.2585(3) 0.7253(4) 0.053(2) Uani 1 1 d . . .
H44A H -0.0455 0.2453 0.7109 0.063 Uiso 1 1 calc R . .
C45 C 0.0224(4) 0.3138(3) 0.7470(4) 0.0418(16) Uani 1 1 d . . .
H45A H -0.0230 0.3378 0.7470 0.050 Uiso 1 1 calc R . .
C61 C 0.3150(4) 0.3031(2) 0.7794(3) 0.0299(13) Uani 1 1 d . . .
C62 C 0.3256(4) 0.2810(3) 0.7055(4) 0.0391(15) Uani 1 1 d . . .
H62A H 0.2803 0.2763 0.6677 0.047 Uiso 1 1 calc R . .
C63 C 0.4038(5) 0.2663(3) 0.6895(4) 0.0467(18) Uani 1 1 d . . .
H63A H 0.4117 0.2521 0.6405 0.056 Uiso 1 1 calc R . .
C64 C 0.4704(5) 0.2728(3) 0.7462(4) 0.054(2) Uani 1 1 d . . .
H64A H 0.5235 0.2625 0.7367 0.064 Uiso 1 1 calc R . .
C65 C 0.4561(4) 0.2949(3) 0.8169(4) 0.0413(16) Uani 1 1 d . . .
H65A H 0.5011 0.2999 0.8549 0.050 Uiso 1 1 calc R . .
C71 C 0.2718(4) 0.4374(2) 0.7274(3) 0.0286(13) Uani 1 1 d . . .
C72 C 0.3215(4) 0.4480(3) 0.6668(4) 0.0405(16) Uani 1 1 d . . .
H72A H 0.3789 0.4498 0.6778 0.049 Uiso 1 1 calc R . .
C73 C 0.2846(5) 0.4556(3) 0.5917(4) 0.0439(17) Uani 1 1 d . . .
H73A H 0.3170 0.4636 0.5518 0.053 Uiso 1 1 calc R . .
C74 C 0.1993(5) 0.4515(3) 0.5750(4) 0.0420(17) Uani 1 1 d . . .
H74A H 0.1733 0.4568 0.5244 0.050 Uiso 1 1 calc R . .
C75 C 0.1544(4) 0.4394(3) 0.6361(3) 0.0358(15) Uani 1 1 d . . .
H75A H 0.0973 0.4355 0.6253 0.043 Uiso 1 1 calc R . .
C91 C 0.3777(4) 0.4503(3) 0.8365(3) 0.0313(14) Uani 1 1 d . . .
C92 C 0.4087(4) 0.5028(3) 0.8122(4) 0.0406(16) Uani 1 1 d . . .
H92A H 0.3779 0.5242 0.7737 0.049 Uiso 1 1 calc R . .
C93 C 0.4837(4) 0.5217(3) 0.8455(4) 0.0510(19) Uani 1 1 d . . .
H93A H 0.5052 0.5555 0.8289 0.061 Uiso 1 1 calc R . .
C94 C 0.5276(5) 0.4906(3) 0.9038(5) 0.0529(19) Uani 1 1 d . . .
H94A H 0.5797 0.5024 0.9261 0.064 Uiso 1 1 calc R . .
C95 C 0.4930(4) 0.4418(3) 0.9282(4) 0.0405(16) Uani 1 1 d . . .
H95A H 0.5220 0.4216 0.9690 0.049 Uiso 1 1 calc R . .
C101 C 0.2168(3) 0.4989(3) 0.9127(3) 0.0270(13) Uani 1 1 d . . .
C102 C 0.2492(4) 0.5502(3) 0.9438(4) 0.0348(14) Uani 1 1 d . . .
H10A H 0.2872 0.5503 0.9887 0.042 Uiso 1 1 calc R . .
C103 C 0.2246(4) 0.6002(3) 0.9079(4) 0.0417(16) Uani 1 1 d . . .
H10B H 0.2458 0.6344 0.9282 0.050 Uiso 1 1 calc R . .
C104 C 0.1682(4) 0.5993(3) 0.8414(4) 0.0421(16) Uani 1 1 d . . .
H10C H 0.1509 0.6327 0.8160 0.050 Uiso 1 1 calc R . .
C105 C 0.1382(4) 0.5481(3) 0.8136(4) 0.0366(15) Uani 1 1 d . . .
H10D H 0.1005 0.5476 0.7686 0.044 Uiso 1 1 calc R . .
C121 C 0.2697(3) 0.4368(2) 1.0186(3) 0.0265(13) Uani 1 1 d . . .
C122 C 0.2376(4) 0.4648(3) 1.0805(4) 0.0383(15) Uani 1 1 d . . .
H12B H 0.2004 0.4946 1.0700 0.046 Uiso 1 1 calc R . .
C123 C 0.2608(4) 0.4486(3) 1.1563(3) 0.0403(16) Uani 1 1 d . . .
H12C H 0.2393 0.4671 1.1972 0.048 Uiso 1 1 calc R . .
C124 C 0.3164(4) 0.4043(3) 1.1720(4) 0.0426(17) Uani 1 1 d . . .
H12D H 0.3330 0.3925 1.2231 0.051 Uiso 1 1 calc R . .
C125 C 0.3460(4) 0.3784(3) 1.1088(3) 0.0352(15) Uani 1 1 d . . .
H12E H 0.3829 0.3485 1.1186 0.042 Uiso 1 1 calc R . .
C1S C -0.0482(4) 0.4164(3) 0.4197(3) 0.069(5) Uiso 0.54 1 d PR A 1
H1SA H -0.0448 0.4498 0.3916 0.083 Uiso 0.54 1 calc PR B 1
C2S C -0.0537(11) 0.3642(7) 0.3831(10) 0.062(4) Uiso 0.54 1 d P A 1
H2SA H -0.0574 0.3624 0.3287 0.074 Uiso 0.54 1 calc PR A 1
C3S C -0.0540(15) 0.3166(11) 0.4245(15) 0.070(7) Uiso 0.54 1 d P A 1
H3SA H -0.0547 0.2814 0.4003 0.084 Uiso 0.54 1 calc PR A 1
C4S C -0.0531(13) 0.3219(11) 0.5110(13) 0.069(7) Uiso 0.54 1 d P A 1
H4SA H -0.0521 0.2902 0.5431 0.082 Uiso 0.54 1 calc PR A 1
C5S C -0.0537(15) 0.3724(10) 0.5397(15) 0.063(7) Uiso 0.54 1 d P A 1
H5SA H -0.0586 0.3766 0.5928 0.075 Uiso 0.54 1 calc PR A 1
C6S C -0.0479(12) 0.4164(8) 0.4989(11) 0.061(5) Uiso 0.54 1 d P A 1
H6SA H -0.0431 0.4510 0.5247 0.073 Uiso 0.54 1 calc PR A 1
C1SA C -0.095(2) 0.4020(17) 0.414(2) 0.085(10) Uiso 0.29 1 d P C 2
H1SB H -0.1032 0.4333 0.3818 0.102 Uiso 0.29 1 calc PR C 2
C2SA C -0.095(2) 0.3519(16) 0.384(2) 0.078(10) Uiso 0.29 1 d P C 2
H2SB H -0.1082 0.3475 0.3298 0.093 Uiso 0.29 1 calc PR C 2
C3SA C -0.077(3) 0.310(2) 0.426(3) 0.083(16) Uiso 0.29 1 d P C 2
H3SB H -0.0713 0.2753 0.4001 0.100 Uiso 0.29 1 calc PR C 2
C4SA C -0.066(2) 0.3088(17) 0.492(2) 0.063(11) Uiso 0.29 1 d P C 2
H4SB H -0.0579 0.2740 0.5174 0.075 Uiso 0.29 1 calc PR C 2
C5SA C -0.065(3) 0.358(2) 0.538(3) 0.071(15) Uiso 0.29 1 d P C 2
H5SB H -0.0529 0.3571 0.5925 0.086 Uiso 0.29 1 calc PR C 2
C6SA C -0.082(3) 0.410(2) 0.495(3) 0.089(13) Uiso 0.29 1 d P C 2
H6SB H -0.0853 0.4449 0.5190 0.106 Uiso 0.29 1 calc PR C 2
C7S C 0.6910(7) 0.3240(5) 0.8973(6) 0.091(3) Uiso 1 1 d . . .
H7SA H 0.6504 0.3051 0.9212 0.109 Uiso 1 1 calc R . .
C8S C 0.7726(7) 0.3073(5) 0.9137(6) 0.088(3) Uiso 1 1 d . . .
H8SA H 0.7873 0.2771 0.9471 0.106 Uiso 1 1 calc R . .
C9S C 0.8326(7) 0.3375(4) 0.8783(6) 0.081(3) Uiso 1 1 d . . .
H9SA H 0.8883 0.3280 0.8889 0.097 Uiso 1 1 calc R . .
C10S C 0.8093(6) 0.3800(4) 0.8294(6) 0.083(3) Uiso 1 1 d . . .
H10E H 0.8494 0.3997 0.8059 0.100 Uiso 1 1 calc R . .
C11S C 0.7272(7) 0.3953(5) 0.8129(6) 0.087(3) Uiso 1 1 d . . .
H11A H 0.7121 0.4248 0.7783 0.105 Uiso 1 1 calc R . .
C12S C 0.6683(7) 0.3668(4) 0.8476(6) 0.083(3) Uiso 1 1 d . . .
H12F H 0.6128 0.3768 0.8371 0.100 Uiso 1 1 calc R . .
C5 C 0.6050(6) 0.2927(5) 1.1057(6) 0.041(3) Uiso 0.52 1 d PG D 1
C51 C 0.6234(6) 0.3218(4) 1.1758(6) 0.060(4) Uiso 0.52 1 d PG D 1
H51A H 0.5916 0.3529 1.1869 0.072 Uiso 0.52 1 calc PR D 1
C52 C 0.6893(7) 0.3045(5) 1.2294(6) 0.077(5) Uiso 0.52 1 d PG D 1
H52A H 0.7016 0.3240 1.2763 0.093 Uiso 0.52 1 calc PR D 1
C53 C 0.7368(7) 0.2581(6) 1.2128(7) 0.080(5) Uiso 0.52 1 d PG D 1
H53A H 0.7809 0.2465 1.2487 0.096 Uiso 0.52 1 calc PR D 1
C54 C 0.7184(8) 0.2289(5) 1.1427(8) 0.114(8) Uiso 0.52 1 d PG D 1
H54A H 0.7501 0.1978 1.1316 0.137 Uiso 0.52 1 calc PR D 1
C55 C 0.6525(8) 0.2462(5) 1.0891(6) 0.079(5) Uiso 0.52 1 d PG D 1
H55A H 0.6402 0.2267 1.0422 0.095 Uiso 0.52 1 calc PR D 1
C5' C 0.6122(6) 0.2749(5) 1.0828(6) 0.038(3) Uiso 0.48 1 d PG D 2
C51' C 0.6369(7) 0.2953(5) 1.1577(7) 0.053(4) Uiso 0.48 1 d PG D 2
H51B H 0.6063 0.3234 1.1789 0.064 Uiso 0.48 1 calc PR D 2
C52' C 0.7075(8) 0.2736(6) 1.2010(6) 0.089(7) Uiso 0.48 1 d PG D 2
H52B H 0.7241 0.2873 1.2512 0.107 Uiso 0.48 1 calc PR D 2
C53' C 0.7534(8) 0.2316(7) 1.1693(9) 0.093(7) Uiso 0.48 1 d PG D 2
H53B H 0.8006 0.2171 1.1983 0.112 Uiso 0.48 1 calc PR D 2
C54' C 0.7287(9) 0.2112(6) 1.0944(9) 0.111(8) Uiso 0.48 1 d PG D 2
H54B H 0.7594 0.1831 1.0732 0.133 Uiso 0.48 1 calc PR D 2
C55' C 0.6581(9) 0.2328(6) 1.0511(6) 0.081(6) Uiso 0.48 1 d PG D 2
H55B H 0.6415 0.2192 1.0010 0.097 Uiso 0.48 1 calc PR D 2
C1H C 0.6494(15) 0.1174(11) 0.8769(15) 0.100 Uiso 0.464(8) 1 d P E 1
H1HA H 0.6730 0.1054 0.8310 0.150 Uiso 0.464(8) 1 calc PR E 1
H1HB H 0.6684 0.0932 0.9201 0.150 Uiso 0.464(8) 1 calc PR E 1
H1HC H 0.6662 0.1556 0.8894 0.150 Uiso 0.464(8) 1 calc PR E 1
C2H C 0.5618(16) 0.1148(11) 0.8627(15) 0.100 Uiso 0.464(8) 1 d P E 1
H2HA H 0.5445 0.1384 0.8176 0.120 Uiso 0.464(8) 1 calc PR E 1
H2HB H 0.5467 0.0762 0.8480 0.120 Uiso 0.464(8) 1 calc PR E 1
C3H C 0.5162(18) 0.1307(13) 0.9229(15) 0.100 Uiso 0.464(8) 1 d P E 1
H3HA H 0.4590 0.1192 0.9093 0.120 Uiso 0.464(8) 1 calc PR E 1
H3HB H 0.5171 0.1716 0.9273 0.120 Uiso 0.464(8) 1 calc PR E 1
C4H C 0.5479(16) 0.1055(11) 1.0011(15) 0.100 Uiso 0.464(8) 1 d P E 1
H4HA H 0.5475 0.0647 0.9947 0.120 Uiso 0.464(8) 1 calc PR E 1
H4HB H 0.6054 0.1168 1.0126 0.120 Uiso 0.464(8) 1 calc PR E 1
C5H C 0.5080(16) 0.1177(11) 1.0693(15) 0.100 Uiso 0.464(8) 1 d P E 1
H5HA H 0.4525 0.1021 1.0594 0.120 Uiso 0.464(8) 1 calc PR E 1
H5HB H 0.5016 0.1585 1.0706 0.120 Uiso 0.464(8) 1 calc PR E 1
C6H C 0.5398(15) 0.1007(11) 1.1487(14) 0.100 Uiso 0.464(8) 1 d P E 1
H6HA H 0.5039 0.1149 1.1848 0.150 Uiso 0.464(8) 1 calc PR E 1
H6HB H 0.5945 0.1158 1.1617 0.150 Uiso 0.464(8) 1 calc PR E 1
H6HC H 0.5418 0.0602 1.1518 0.150 Uiso 0.464(8) 1 calc PR E 1
C1B C 0.5062(19) 0.0623(12) 0.8749(15) 0.110(16) Uiso 0.24 1 d PG F 2
H1BA H 0.5081 0.0395 0.8310 0.132 Uiso 0.24 1 calc PR F 2
C2B C 0.507(2) 0.0379(9) 0.9486(18) 0.093(13) Uiso 0.24 1 d PG F 2
H2BA H 0.5090 -0.0012 0.9540 0.111 Uiso 0.24 1 calc PR F 2
C3B C 0.5038(19) 0.0719(11) 1.0142(14) 0.106(16) Uiso 0.24 1 d PG F 2
H3BA H 0.5042 0.0556 1.0635 0.128 Uiso 0.24 1 calc PR F 2
C4B C 0.5004(18) 0.1304(11) 1.0061(14) 0.057(8) Uiso 0.24 1 d PG F 2
H4BA H 0.4985 0.1532 1.0500 0.068 Uiso 0.24 1 calc PR F 2
C5B C 0.500(2) 0.1549(9) 0.9325(17) 0.12(2) Uiso 0.24 1 d PG F 2
H5BA H 0.4976 0.1940 0.9271 0.143 Uiso 0.24 1 calc PR F 2
C6B C 0.503(2) 0.1208(13) 0.8669(13) 0.080(12) Uiso 0.24 1 d PG F 2
H6BA H 0.5024 0.1371 0.8176 0.096 Uiso 0.24 1 calc PR F 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'
Ni Ni 0.3393 1.1124 '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
C1 Ni1 N7 98.5(2) . . ?
C1 Ni1 N1 98.6(2) . . ?
N7 Ni1 N1 162.80(19) . . ?
C1 Ni1 N4 100.0(2) . . ?
N7 Ni1 N4 89.50(19) . . ?
N1 Ni1 N4 89.86(19) . . ?
C1 Ni1 N10 98.3(2) . . ?
N7 Ni1 N10 87.02(18) . . ?
N1 Ni1 N10 88.23(18) . . ?
N4 Ni1 N10 161.74(19) . . ?
C1 Ni1 Ni2 179.29(19) . . ?
N7 Ni1 Ni2 81.47(14) . . ?
N1 Ni1 Ni2 81.45(13) . . ?
N4 Ni1 Ni2 80.72(14) . . ?
N10 Ni1 Ni2 81.04(14) . . ?
N8 Ni2 N5 89.9(2) . . ?
N8 Ni2 N11 89.8(2) . . ?
N5 Ni2 N11 179.6(2) . . ?
N8 Ni2 N2 179.7(2) . . ?
N5 Ni2 N2 90.3(2) . . ?
N11 Ni2 N2 90.0(2) . . ?
N8 Ni2 Ni1 90.28(15) . . ?
N5 Ni2 Ni1 90.44(14) . . ?
N11 Ni2 Ni1 89.82(14) . . ?
N2 Ni2 Ni1 89.45(14) . . ?
N8 Ni2 Ni3 90.75(15) . . ?
N5 Ni2 Ni3 90.08(14) . . ?
N11 Ni2 Ni3 89.66(14) . . ?
N2 Ni2 Ni3 89.51(14) . . ?
Ni1 Ni2 Ni3 178.84(4) . . ?
C3 Ni3 N6 100.3(2) . . ?
C3 Ni3 N3 98.8(2) . . ?
N6 Ni3 N3 88.04(19) . . ?
C3 Ni3 N12 97.9(2) . . ?
N6 Ni3 N12 161.77(19) . . ?
N3 Ni3 N12 87.88(18) . . ?
C3 Ni3 N9 98.9(2) . . ?
N6 Ni3 N9 87.08(19) . . ?
N3 Ni3 N9 162.17(19) . . ?
N12 Ni3 N9 91.43(19) . . ?
C3 Ni3 Ni2 178.56(18) . . ?
N6 Ni3 Ni2 81.15(14) . . ?
N3 Ni3 Ni2 81.08(13) . . ?
N12 Ni3 Ni2 80.66(13) . . ?
N9 Ni3 Ni2 81.23(13) . . ?
C11 N1 C15 118.4(5) . . ?
C11 N1 Ni1 121.2(4) . . ?
C15 N1 Ni1 120.3(4) . . ?
C31 N2 C11 122.9(5) . . ?
C31 N2 Ni2 119.1(4) . . ?
C11 N2 Ni2 117.9(4) . . ?
C31 N3 C35 118.5(5) . . ?
C31 N3 Ni3 121.9(4) . . ?
C35 N3 Ni3 119.7(4) . . ?
C45 N4 C41 118.5(6) . . ?
C45 N4 Ni1 119.9(4) . . ?
C41 N4 Ni1 121.7(4) . . ?
C41 N5 C61 122.9(5) . . ?
C41 N5 Ni2 119.0(4) . . ?
C61 N5 Ni2 118.0(4) . . ?
C61 N6 C65 118.3(5) . . ?
C61 N6 Ni3 123.0(4) . . ?
C65 N6 Ni3 118.5(4) . . ?
C75 N7 C71 119.0(5) . . ?
C75 N7 Ni1 119.4(4) . . ?
C71 N7 Ni1 121.5(4) . . ?
C91 N8 C71 122.8(5) . . ?
C91 N8 Ni2 118.0(4) . . ?
C71 N8 Ni2 119.1(4) . . ?
C95 N9 C91 118.9(5) . . ?
C95 N9 Ni3 119.6(4) . . ?
C91 N9 Ni3 121.4(4) . . ?
C101 N10 C105 118.4(5) . . ?
C101 N10 Ni1 121.6(4) . . ?
C105 N10 Ni1 120.0(4) . . ?
C121 N11 C101 122.7(5) . . ?
C121 N11 Ni2 118.6(4) . . ?
C101 N11 Ni2 118.7(4) . . ?
C125 N12 C121 118.3(5) . . ?
C125 N12 Ni3 119.3(4) . . ?
C121 N12 Ni3 122.1(4) . . ?
C2 C1 Ni1 174.1(6) . . ?
C1 C2 C20 178.0(7) . . ?
C4 C3 Ni3 176.6(6) . . ?
C3 C4 C5 167.4(9) . . ?
C3 C4 C5' 169.4(9) . . ?
N1 C11 N2 116.3(5) . . ?
N1 C11 C12 120.8(5) . . ?
N2 C11 C12 122.8(6) . . ?
C13 C12 C11 119.3(6) . . ?
C12 C13 C14 119.7(6) . . ?
C15 C14 C13 118.6(6) . . ?
N1 C15 C14 123.3(6) . . ?
C25 C20 C21 117.4(7) . . ?
C25 C20 C2 122.4(7) . . ?
C21 C20 C2 120.2(7) . . ?
C22 C21 C20 122.6(9) . . ?
C23 C22 C21 119.1(10) . . ?
C22 C23 C24 121.2(9) . . ?
C23 C24 C25 119.5(10) . . ?
C20 C25 C24 120.2(9) . . ?
N3 C31 N2 116.2(5) . . ?
N3 C31 C32 120.3(5) . . ?
N2 C31 C32 123.4(6) . . ?
C33 C32 C31 119.9(6) . . ?
C32 C33 C34 119.8(6) . . ?
C35 C34 C33 118.0(6) . . ?
N3 C35 C34 123.6(6) . . ?
N5 C41 N4 115.7(5) . . ?
N5 C41 C42 124.4(6) . . ?
N4 C41 C42 119.8(6) . . ?
C43 C42 C41 120.1(7) . . ?
C42 C43 C44 120.0(7) . . ?
C45 C44 C43 117.8(7) . . ?
N4 C45 C44 123.9(7) . . ?
N6 C61 N5 115.8(5) . . ?
N6 C61 C62 120.8(6) . . ?
N5 C61 C62 123.2(6) . . ?
C63 C62 C61 119.2(6) . . ?
C62 C63 C64 119.9(6) . . ?
C65 C64 C63 118.1(7) . . ?
N6 C65 C64 123.6(7) . . ?
N7 C71 N8 116.5(5) . . ?
N7 C71 C72 120.0(5) . . ?
N8 C71 C72 123.3(6) . . ?
C73 C72 C71 119.6(6) . . ?
C72 C73 C74 120.2(6) . . ?
C75 C74 C73 117.6(6) . . ?
N7 C75 C74 123.6(6) . . ?
N9 C91 N8 117.3(5) . . ?
N9 C91 C92 119.7(6) . . ?
N8 C91 C92 122.9(6) . . ?
C93 C92 C91 119.6(6) . . ?
C92 C93 C94 119.7(7) . . ?
C95 C94 C93 118.5(7) . . ?
N9 C95 C94 123.4(6) . . ?
N10 C101 N11 115.7(5) . . ?
N10 C101 C102 120.6(6) . . ?
N11 C101 C102 123.5(5) . . ?
C103 C102 C101 119.8(6) . . ?
C102 C103 C104 119.4(6) . . ?
C105 C104 C103 118.5(6) . . ?
N10 C105 C104 123.3(6) . . ?
N12 C121 N11 115.5(5) . . ?
N12 C121 C122 120.3(5) . . ?
N11 C121 C122 124.0(5) . . ?
C123 C122 C121 120.1(6) . . ?
C122 C123 C124 119.9(6) . . ?
C125 C124 C123 117.3(6) . . ?
N12 C125 C124 124.0(6) . . ?
C6S C1S C2S 116.6(12) . . ?
C3S C2S C1S 121.0(18) . . ?
C2S C3S C4S 117(2) . . ?
C5S C4S C3S 117(2) . . ?
C6S C5S C4S 123(2) . . ?
C5S C6S C1S 124.3(19) . . ?
C2SA C1SA C6SA 121(4) . . ?
C3SA C2SA C1SA 120(4) . . ?
C4SA C3SA C2SA 126(6) . . ?
C3SA C4SA C5SA 123(5) . . ?
C4SA C5SA C6SA 115(4) . . ?
C1SA C6SA C5SA 113(4) . . ?
C12S C7S C8S 122.0(11) . . ?
C7S C8S C9S 117.7(11) . . ?
C10S C9S C8S 119.7(10) . . ?
C9S C10S C11S 121.6(11) . . ?
C12S C11S C10S 119.4(11) . . ?
C7S C12S C11S 119.7(11) . . ?
C51 C5 C55 120.0 . . ?
C51 C5 C4 127.7(8) . . ?
C55 C5 C4 112.3(8) . . ?
C52 C51 C5 120.0 . . ?
C53 C52 C51 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C55 120.0 . . ?
C54 C55 C5 120.0 . . ?
C51' C5' C55' 120.0 . . ?
C51' C5' C4 113.2(8) . . ?
C55' C5' C4 126.8(8) . . ?
C5' C51' C52' 120.0 . . ?
C53' C52' C51' 120.0 . . ?
C52' C53' C54' 120.0 . . ?
C55' C54' C53' 120.0 . . ?
C54' C55' C5' 120.0 . . ?
C3H C2H C1H 118(2) . . ?
C2H C3H C4H 114(3) . . ?
C5H C4H C3H 121(2) . . ?
C4H C5H C6H 124(2) . . ?
C2B C1B C6B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
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 C1 2.014(7) . ?
Ni1 N7 2.097(5) . ?
Ni1 N1 2.098(5) . ?
Ni1 N4 2.110(5) . ?
Ni1 N10 2.117(5) . ?
Ni1 Ni2 2.4656(10) . ?
Ni2 N8 1.898(5) . ?
Ni2 N5 1.898(4) . ?
Ni2 N11 1.900(5) . ?
Ni2 N2 1.902(5) . ?
Ni2 Ni3 2.4814(10) . ?
Ni3 C3 2.029(6) . ?
Ni3 N6 2.086(5) . ?
Ni3 N3 2.100(5) . ?
Ni3 N12 2.110(4) . ?
Ni3 N9 2.124(5) . ?
N1 C11 1.352(8) . ?
N1 C15 1.352(8) . ?
N2 C31 1.369(7) . ?
N2 C11 1.380(7) . ?
N3 C31 1.348(7) . ?
N3 C35 1.354(8) . ?
N4 C45 1.346(8) . ?
N4 C41 1.368(8) . ?
N5 C41 1.364(7) . ?
N5 C61 1.387(7) . ?
N6 C61 1.347(8) . ?
N6 C65 1.349(8) . ?
N7 C75 1.347(7) . ?
N7 C71 1.352(8) . ?
N8 C91 1.369(8) . ?
N8 C71 1.378(7) . ?
N9 C95 1.337(8) . ?
N9 C91 1.349(8) . ?
N10 C101 1.348(7) . ?
N10 C105 1.352(8) . ?
N11 C121 1.372(7) . ?
N11 C101 1.383(7) . ?
N12 C125 1.351(7) . ?
N12 C121 1.354(7) . ?
C1 C2 1.187(9) . ?
C2 C20 1.439(9) . ?
C3 C4 1.167(9) . ?
C4 C5 1.478(11) . ?
C4 C5' 1.499(12) . ?
C11 C12 1.412(9) . ?
C12 C13 1.371(9) . ?
C13 C14 1.382(10) . ?
C14 C15 1.371(9) . ?
C20 C25 1.372(10) . ?
C20 C21 1.400(10) . ?
C21 C22 1.361(12) . ?
C22 C23 1.348(15) . ?
C23 C24 1.376(15) . ?
C24 C25 1.404(12) . ?
C31 C32 1.407(8) . ?
C32 C33 1.367(9) . ?
C33 C34 1.382(10) . ?
C34 C35 1.369(9) . ?
C41 C42 1.416(9) . ?
C42 C43 1.357(9) . ?
C43 C44 1.393(11) . ?
C44 C45 1.372(10) . ?
C61 C62 1.402(8) . ?
C62 C63 1.373(9) . ?
C63 C64 1.378(10) . ?
C64 C65 1.365(9) . ?
C71 C72 1.412(8) . ?
C72 C73 1.370(9) . ?
C73 C74 1.385(10) . ?
C74 C75 1.376(9) . ?
C91 C92 1.421(9) . ?
C92 C93 1.359(9) . ?
C93 C94 1.374(10) . ?
C94 C95 1.370(10) . ?
C101 C102 1.404(8) . ?
C102 C103 1.371(9) . ?
C103 C104 1.379(10) . ?
C104 C105 1.369(9) . ?
C121 C122 1.404(8) . ?
C122 C123 1.368(9) . ?
C123 C124 1.389(9) . ?
C124 C125 1.380(9) . ?
C1S C6S 1.359(19) . ?
C1S C2S 1.383(18) . ?
C2S C3S 1.33(3) . ?
C3S C4S 1.49(3) . ?
C4S C5S 1.29(4) . ?
C5S C6S 1.27(3) . ?
C1SA C2SA 1.30(5) . ?
C1SA C6SA 1.39(5) . ?
C2SA C3SA 1.25(6) . ?
C3SA C4SA 1.14(6) . ?
C4SA C5SA 1.40(7) . ?
C5SA C6SA 1.44(7) . ?
C7S C12S 1.347(14) . ?
C7S C8S 1.381(14) . ?
C8S C9S 1.401(13) . ?
C9S C10S 1.336(13) . ?
C10S C11S 1.379(13) . ?
C11S C12S 1.362(13) . ?
C5 C51 1.3900 . ?
C5 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C5' C51' 1.3900 . ?
C5' C55' 1.3900 . ?
C51' C52' 1.3900 . ?
C52' C53' 1.3900 . ?
C53' C54' 1.3900 . ?
C54' C55' 1.3900 . ?
C1H C2H 1.42(3) . ?
C2H C3H 1.39(3) . ?
C3H C4H 1.51(3) . ?
C4H C5H 1.43(3) . ?
C5H C6H 1.46(3) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
