#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:44:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179202 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/37/4313730.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_4313730
loop_
_publ_author_name
'John F. Berry'
'F. Albert Cotton'
'Tongbu Lu'
'Carlos A. Murillo'
'Xiaoping Wang'
_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
;
 Enhancing the Stability of Trinickel Molecular Wires and Switches:
 Ni36+/Ni37+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3595
_journal_page_last               3601
_journal_paper_doi               10.1021/ic0341486
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         Ni3(C10H8N3)4(NCCH3)2(PF6)2(NCCH3)3.136
_chemical_formula_sum            'C50.27 H47.41 F12 N17.14 Ni3 P2'
_chemical_formula_weight         1357.70
_chemical_name_common            'Ni3(dpa)4(NCMe)2 (PF6)2 (NCMe)3.136'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.26(2)
_cell_angle_beta                 98.83(3)
_cell_angle_gamma                101.54(5)
_cell_formula_units_Z            2
_cell_length_a                   12.562(10)
_cell_length_b                   12.802(9)
_cell_length_c                   20.01(2)
_cell_measurement_reflns_used    247
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      41.6
_cell_measurement_theta_min      13
_cell_volume                     2932(4)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.824
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_device_type  'Nonius FAST'
_diffrn_measurement_method       ω-scans
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12771
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.6999
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1382
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.866
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         9480
_refine_ls_number_restraints     504
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1389P)²+14.8393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2365
_refine_ls_wR_factor_ref         0.2653
_reflns_number_gt                7079
_reflns_number_total             9480
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic0341486si20030212_100846_3.cif
_cod_data_source_block           Ni3(dpa)4(NCMe)2(PF6)2(NCMe)3.136
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multi scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4313730
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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 0.83500(8) 0.29609(9) 0.12059(5) 0.0405(3) Uani 1 1 d . . .
Ni2 Ni 0.80451(7) 0.42625(8) 0.22377(4) 0.0365(3) Uani 1 1 d . . .
Ni3 Ni 0.77530(8) 0.55458(9) 0.32796(5) 0.0391(3) Uani 1 1 d . . .
N1 N 0.6876(5) 0.1944(6) 0.1251(3) 0.0440(15) Uani 1 1 d . . .
N2 N 0.6509(5) 0.3566(6) 0.1945(3) 0.0427(16) Uani 1 1 d . . .
N3 N 0.6167(5) 0.5216(6) 0.2652(3) 0.0444(16) Uani 1 1 d . . .
N4 N 0.9226(5) 0.2421(6) 0.1953(3) 0.0421(15) Uani 1 1 d . . .
N5 N 0.8233(5) 0.3254(6) 0.2746(3) 0.0410(15) Uani 1 1 d . . .
N6 N 0.7253(5) 0.4104(6) 0.3543(3) 0.0446(16) Uani 1 1 d . . .
N7 N 0.9762(5) 0.4240(6) 0.1364(3) 0.0452(16) Uani 1 1 d . . .
N8 N 0.9570(5) 0.4968(6) 0.2527(3) 0.0397(15) Uani 1 1 d . . .
N9 N 0.9400(5) 0.5629(6) 0.3693(3) 0.0390(14) Uani 1 1 d . . .
N10 N 0.7405(5) 0.3768(6) 0.0674(3) 0.0443(16) Uani 1 1 d . . .
N11 N 0.7858(5) 0.5274(6) 0.1732(3) 0.0460(17) Uani 1 1 d . . .
N12 N 0.8316(5) 0.6750(6) 0.2810(3) 0.0442(16) Uani 1 1 d . . .
N13 N 0.8586(5) 0.1874(6) 0.0293(3) 0.0385(14) Uani 1 1 d . . .
N14 N 0.7508(5) 0.6666(6) 0.4181(3) 0.0421(15) Uani 1 1 d . . .
N15 N 0.9913(12) 0.8823(10) 0.5415(6) 0.101(4) Uani 1 1 d . . .
N17 N 0.6756(11) 0.9218(11) 0.3779(7) 0.104(4) Uani 1 1 d . . .
C11 C 0.6168(6) 0.2427(7) 0.1604(4) 0.0433(18) Uani 1 1 d . . .
C12 C 0.5162(7) 0.1730(8) 0.1621(5) 0.055(2) Uani 1 1 d . . .
H12A H 0.4654 0.2054 0.1857 0.066 Uiso 1 1 calc R . .
C13 C 0.4919(8) 0.0591(9) 0.1297(5) 0.060(2) Uani 1 1 d . . .
H13A H 0.4248 0.0126 0.1311 0.071 Uiso 1 1 calc R . .
C14 C 0.5672(8) 0.0111(9) 0.0941(5) 0.061(2) Uani 1 1 d . . .
H14A H 0.5517 -0.0675 0.0709 0.073 Uiso 1 1 calc R . .
C15 C 0.6643(8) 0.0827(7) 0.0944(4) 0.051(2) Uani 1 1 d . . .
H15A H 0.7167 0.0515 0.0720 0.061 Uiso 1 1 calc R . .
C31 C 0.5775(7) 0.4230(7) 0.2076(4) 0.0415(18) Uani 1 1 d . . .
C32 C 0.4726(7) 0.4019(8) 0.1643(4) 0.048(2) Uani 1 1 d . . .
H32A H 0.4455 0.3356 0.1238 0.058 Uiso 1 1 calc R . .
C33 C 0.4086(7) 0.4761(8) 0.1796(5) 0.054(2) Uani 1 1 d . . .
H33A H 0.3369 0.4597 0.1506 0.065 Uiso 1 1 calc R . .
C34 C 0.4489(8) 0.5756(9) 0.2379(5) 0.062(2) Uani 1 1 d . . .
H34A H 0.4068 0.6289 0.2488 0.074 Uiso 1 1 calc R . .
C35 C 0.5516(8) 0.5926(9) 0.2783(5) 0.056(2) Uani 1 1 d . . .
H35A H 0.5791 0.6592 0.3185 0.067 Uiso 1 1 calc R . .
C41 C 0.8982(7) 0.2629(7) 0.2611(4) 0.0428(18) Uani 1 1 d . . .
C42 C 0.9565(7) 0.2261(8) 0.3122(4) 0.050(2) Uani 1 1 d . . .
H42A H 0.9405 0.2407 0.3579 0.060 Uiso 1 1 calc R . .
C43 C 1.0360(8) 0.1692(8) 0.2960(5) 0.055(2) Uani 1 1 d . . .
H43A H 1.0735 0.1437 0.3299 0.066 Uiso 1 1 calc R . .
C44 C 1.0602(8) 0.1501(10) 0.2287(5) 0.065(3) Uani 1 1 d . . .
H44A H 1.1149 0.1125 0.2160 0.078 Uiso 1 1 calc R . .
C45 C 1.0004(7) 0.1886(9) 0.1807(4) 0.057(2) Uani 1 1 d . . .
H45A H 1.0163 0.1756 0.1350 0.068 Uiso 1 1 calc R . .
C61 C 0.7587(6) 0.3155(7) 0.3236(4) 0.0403(17) Uani 1 1 d . . .
C62 C 0.7202(8) 0.2147(8) 0.3376(4) 0.054(2) Uani 1 1 d . . .
H62A H 0.7433 0.1499 0.3158 0.065 Uiso 1 1 calc R . .
C63 C 0.6493(8) 0.2108(9) 0.3828(5) 0.060(2) Uani 1 1 d . . .
H63A H 0.6222 0.1436 0.3919 0.072 Uiso 1 1 calc R . .
C64 C 0.6184(7) 0.3093(8) 0.4151(5) 0.055(2) Uani 1 1 d . . .
H64A H 0.5725 0.3100 0.4481 0.066 Uiso 1 1 calc R . .
C65 C 0.6549(7) 0.4050(8) 0.3988(4) 0.050(2) Uani 1 1 d . . .
H65A H 0.6301 0.4693 0.4193 0.060 Uiso 1 1 calc R . .
C71 C 1.0173(6) 0.5048(7) 0.2002(4) 0.0415(17) Uani 1 1 d . . .
C72 C 1.1055(7) 0.5973(8) 0.2110(5) 0.054(2) Uani 1 1 d . . .
H72A H 1.1313 0.6553 0.2560 0.064 Uiso 1 1 calc R . .
C73 C 1.1547(7) 0.6027(8) 0.1543(5) 0.055(2) Uani 1 1 d . . .
H73A H 1.2159 0.6635 0.1609 0.066 Uiso 1 1 calc R . .
C74 C 1.1138(7) 0.5192(9) 0.0885(5) 0.056(2) Uani 1 1 d . . .
H74A H 1.1463 0.5210 0.0494 0.068 Uiso 1 1 calc R . .
C75 C 1.0258(7) 0.4344(8) 0.0819(4) 0.052(2) Uani 1 1 d . . .
H75A H 0.9963 0.3784 0.0364 0.063 Uiso 1 1 calc R . .
C91 C 1.0097(7) 0.5376(7) 0.3244(4) 0.0413(17) Uani 1 1 d . . .
C92 C 1.1196(7) 0.5441(9) 0.3518(4) 0.055(2) Uani 1 1 d . . .
H92A H 1.1671 0.5266 0.3204 0.066 Uiso 1 1 calc R . .
C93 C 1.1590(8) 0.5755(8) 0.4235(4) 0.056(2) Uani 1 1 d . . .
H93A H 1.2335 0.5792 0.4422 0.067 Uiso 1 1 calc R . .
C94 C 1.0889(8) 0.6022(9) 0.4693(4) 0.059(2) Uani 1 1 d . . .
H94A H 1.1150 0.6257 0.5194 0.071 Uiso 1 1 calc R . .
C95 C 0.9814(7) 0.5935(7) 0.4398(4) 0.0479(19) Uani 1 1 d . . .
H95A H 0.9333 0.6099 0.4708 0.057 Uiso 1 1 calc R . .
C101 C 0.7370(6) 0.4848(8) 0.1012(4) 0.0427(18) Uani 1 1 d . . .
C102 C 0.6795(7) 0.5413(9) 0.0637(4) 0.051(2) Uani 1 1 d . . .
H10A H 0.6781 0.6163 0.0869 0.061 Uiso 1 1 calc R . .
C103 C 0.6261(7) 0.4869(9) -0.0062(4) 0.056(2) Uani 1 1 d . . .
H10B H 0.5889 0.5251 -0.0317 0.068 Uiso 1 1 calc R . .
C104 C 0.6259(7) 0.3765(10) -0.0401(4) 0.059(3) Uani 1 1 d . . .
H10C H 0.5882 0.3376 -0.0883 0.070 Uiso 1 1 calc R . .
C105 C 0.6826(7) 0.3251(9) -0.0011(4) 0.052(2) Uani 1 1 d . . .
H10D H 0.6809 0.2489 -0.0235 0.063 Uiso 1 1 calc R . .
C121 C 0.8266(6) 0.6412(7) 0.2091(4) 0.0430(18) Uani 1 1 d . . .
C122 C 0.8706(7) 0.7196(8) 0.1784(4) 0.052(2) Uani 1 1 d . . .
H12B H 0.8712 0.6955 0.1293 0.062 Uiso 1 1 calc R . .
C123 C 0.9134(9) 0.8324(8) 0.2196(5) 0.065(3) Uani 1 1 d . . .
H12C H 0.9381 0.8864 0.1983 0.078 Uiso 1 1 calc R . .
C124 C 0.9193(8) 0.8649(8) 0.2933(5) 0.061(2) Uani 1 1 d . . .
H12D H 0.9515 0.9403 0.3234 0.073 Uiso 1 1 calc R . .
C125 C 0.8767(7) 0.7834(8) 0.3203(4) 0.053(2) Uani 1 1 d . . .
H12E H 0.8795 0.8054 0.3698 0.063 Uiso 1 1 calc R . .
C131 C 0.8687(8) 0.1366(8) -0.0230(4) 0.055(2) Uani 1 1 d . . .
C132 C 0.8790(9) 0.0668(10) -0.0911(5) 0.072(3) Uani 1 1 d U . .
H13X H 0.9523 0.0524 -0.0862 0.086 Uiso 1 1 calc R . .
H13Y H 0.8698 0.1053 -0.1258 0.086 Uiso 1 1 calc R . .
H13Z H 0.8221 -0.0045 -0.1073 0.086 Uiso 1 1 calc R . .
C141 C 0.7327(8) 0.7289(9) 0.4638(5) 0.060(2) Uani 1 1 d . . .
C142 C 0.7129(11) 0.8092(10) 0.5223(6) 0.085(4) Uani 1 1 d . . .
H14X H 0.7761 0.8756 0.5409 0.102 Uiso 1 1 calc R . .
H14Y H 0.7029 0.7768 0.5597 0.102 Uiso 1 1 calc R . .
H14Z H 0.6461 0.8308 0.5068 0.102 Uiso 1 1 calc R . .
C151 C 1.0572(11) 0.8834(10) 0.5075(7) 0.080(3) Uani 1 1 d . . .
C152 C 1.1405(12) 0.8816(12) 0.4637(7) 0.100(4) Uani 1 1 d . . .
H15X H 1.2147 0.9077 0.4947 0.120 Uiso 1 1 calc R . .
H15Y H 1.1324 0.9310 0.4358 0.120 Uiso 1 1 calc R . .
H15Z H 1.1295 0.8049 0.4315 0.120 Uiso 1 1 calc R . .
N16 N 0.353(2) 0.421(2) 0.4312(16) 0.166(10) Uani 0.67 1 d PU . .
C161 C 0.3552(18) 0.3846(19) 0.3736(12) 0.092(6) Uani 0.67 1 d PU . .
C162 C 0.3525(14) 0.3300(15) 0.3082(8) 0.073(5) Uani 0.67 1 d P . .
H16X H 0.4206 0.3611 0.2958 0.087 Uiso 0.67 1 calc PR . .
H16Y H 0.2889 0.3367 0.2770 0.087 Uiso 0.67 1 calc PR . .
H16Z H 0.3458 0.2508 0.3022 0.087 Uiso 0.67 1 calc PR . .
C171 C 0.6506(11) 0.9013(11) 0.3182(9) 0.084(3) Uani 1 1 d . . .
C172 C 0.6199(14) 0.8766(15) 0.2402(8) 0.116(5) Uani 1 1 d . . .
H17X H 0.5473 0.8897 0.2274 0.139 Uiso 1 1 calc R . .
H17Y H 0.6171 0.7982 0.2155 0.139 Uiso 1 1 calc R . .
H17Z H 0.6750 0.9257 0.2263 0.139 Uiso 1 1 calc R . .
P1 P 1.2010(2) 0.1787(2) 0.00330(15) 0.0624(7) Uani 1 1 d D . .
F1 F 1.2284(10) 0.2595(8) 0.0868(5) 0.099(4) Uani 0.667(14) 1 d PD A 1
F2 F 1.2712(9) 0.0998(10) 0.0318(6) 0.080(4) Uani 0.667(14) 1 d PD A 1
F3 F 1.1721(9) 0.0928(9) -0.0717(4) 0.092(4) Uani 0.667(14) 1 d PDU A 1
F4 F 1.1316(10) 0.2567(10) -0.0184(7) 0.092(4) Uani 0.667(14) 1 d PDU A 1
F5 F 1.0942(6) 0.1115(8) 0.0230(5) 0.079(4) Uani 0.667(14) 1 d PD A 1
F6 F 1.3107(8) 0.2477(10) -0.0050(7) 0.116(5) Uani 0.667(14) 1 d PD A 1
F1' F 1.1557(16) 0.2028(16) 0.0695(8) 0.083(7) Uani 0.333(14) 1 d PDU A 2
F2' F 1.2990(13) 0.1370(17) 0.0331(10) 0.084(10) Uani 0.333(14) 1 d PDU A 2
F3' F 1.2450(15) 0.1571(16) -0.0732(7) 0.082(6) Uani 0.333(14) 1 d PDU A 2
F4' F 1.1029(12) 0.2208(14) -0.0386(9) 0.055(5) Uani 0.333(14) 1 d PDU A 2
F5' F 1.1227(14) 0.0546(11) -0.0331(10) 0.091(7) Uani 0.333(14) 1 d PDU A 2
F6' F 1.2770(15) 0.3043(12) 0.0267(10) 0.097(8) Uani 0.333(14) 1 d PDU A 2
P2 P 0.6909(3) 0.0503(3) -0.28722(17) 0.0773(9) Uani 1 1 d D . .
F7 F 0.7050(17) -0.0055(15) -0.3588(6) 0.217(13) Uani 0.660(19) 1 d PD B 1
F8 F 0.5619(9) 0.0063(13) -0.3078(10) 0.176(10) Uani 0.660(19) 1 d PD B 1
F9 F 0.6806(15) 0.1608(9) -0.3024(8) 0.163(9) Uani 0.660(19) 1 d PD B 1
F10 F 0.6751(11) 0.1155(11) -0.2065(6) 0.126(6) Uani 0.660(19) 1 d PD B 1
F11 F 0.7004(13) -0.0493(10) -0.2592(9) 0.143(7) Uani 0.660(19) 1 d PDU B 1
F12 F 0.8175(8) 0.1055(14) -0.2543(8) 0.162(9) Uani 0.660(19) 1 d PD B 1
F7' F 0.7674(19) -0.033(2) -0.3078(15) 0.143(15) Uani 0.340(19) 1 d PD B 2
F8' F 0.5960(17) -0.0378(19) -0.3503(11) 0.124(12) Uani 0.340(19) 1 d PD B 2
F9' F 0.731(2) 0.103(2) -0.3434(12) 0.140(13) Uani 0.340(19) 1 d PDU B 2
F10' F 0.617(2) 0.130(2) -0.2710(17) 0.189(19) Uani 0.340(19) 1 d PDU B 2
F11' F 0.655(2) -0.008(2) -0.2354(12) 0.157(14) Uani 0.340(19) 1 d PDU B 2
F12' F 0.7914(17) 0.1342(17) -0.2294(10) 0.102(9) Uani 0.340(19) 1 d PDU B 2
N18 N 0.560(2) 0.263(3) -0.4261(12) 0.119(11) Uani 0.47 1 d P C -1
C181 C 0.551(3) 0.165(3) -0.4466(16) 0.088(8) Uani 0.47 1 d PU C -1
C182 C 0.523(3) 0.051(3) -0.4748(19) 0.114(10) Uani 0.47 1 d PU C -1
H18X H 0.4444 0.0234 -0.4974 0.137 Uiso 0.47 1 calc PR C -1
H18Y H 0.5397 0.0198 -0.4369 0.137 Uiso 0.47 1 calc PR C -1
H18Z H 0.5662 0.0278 -0.5104 0.137 Uiso 0.47 1 calc PR C -1
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N13 Ni1 N7 95.9(2) . . ?
N13 Ni1 N1 97.2(2) . . ?
N7 Ni1 N1 166.9(3) . . ?
N13 Ni1 N4 98.2(3) . . ?
N7 Ni1 N4 89.2(3) . . ?
N1 Ni1 N4 89.6(3) . . ?
N13 Ni1 N10 95.4(3) . . ?
N7 Ni1 N10 89.5(3) . . ?
N1 Ni1 N10 88.6(3) . . ?
N4 Ni1 N10 166.3(2) . . ?
N13 Ni1 Ni2 177.72(19) . . ?
N7 Ni1 Ni2 83.78(18) . . ?
N1 Ni1 Ni2 83.10(19) . . ?
N4 Ni1 Ni2 84.00(19) . . ?
N10 Ni1 Ni2 82.34(19) . . ?
N8 Ni2 N2 179.4(3) . . ?
N8 Ni2 N11 89.2(3) . . ?
N2 Ni2 N11 90.3(3) . . ?
N8 Ni2 N5 90.7(3) . . ?
N2 Ni2 N5 89.8(3) . . ?
N11 Ni2 N5 179.8(3) . . ?
N8 Ni2 Ni3 89.98(19) . . ?
N2 Ni2 Ni3 89.82(19) . . ?
N11 Ni2 Ni3 90.2(2) . . ?
N5 Ni2 Ni3 89.67(19) . . ?
N8 Ni2 Ni1 89.77(19) . . ?
N2 Ni2 Ni1 90.43(19) . . ?
N11 Ni2 Ni1 90.7(2) . . ?
N5 Ni2 Ni1 89.42(19) . . ?
Ni3 Ni2 Ni1 179.06(6) . . ?
N14 Ni3 N6 96.4(3) . . ?
N14 Ni3 N3 96.2(3) . . ?
N6 Ni3 N3 90.0(3) . . ?
N14 Ni3 N9 97.0(2) . . ?
N6 Ni3 N9 89.1(3) . . ?
N3 Ni3 N9 166.8(2) . . ?
N14 Ni3 N12 96.3(3) . . ?
N6 Ni3 N12 167.2(2) . . ?
N3 Ni3 N12 88.7(3) . . ?
N9 Ni3 N12 89.2(3) . . ?
N14 Ni3 Ni2 179.61(19) . . ?
N6 Ni3 Ni2 83.94(18) . . ?
N3 Ni3 Ni2 83.98(19) . . ?
N9 Ni3 Ni2 82.80(18) . . ?
N12 Ni3 Ni2 83.30(19) . . ?
C15 N1 C11 120.6(7) . . ?
C15 N1 Ni1 119.9(6) . . ?
C11 N1 Ni1 119.4(6) . . ?
C11 N2 C31 122.8(7) . . ?
C11 N2 Ni2 118.4(6) . . ?
C31 N2 Ni2 118.8(5) . . ?
C35 N3 C31 118.7(7) . . ?
C35 N3 Ni3 122.8(6) . . ?
C31 N3 Ni3 118.4(6) . . ?
C45 N4 C41 119.4(7) . . ?
C45 N4 Ni1 122.3(5) . . ?
C41 N4 Ni1 118.4(5) . . ?
C41 N5 C61 121.6(7) . . ?
C41 N5 Ni2 119.3(5) . . ?
C61 N5 Ni2 119.0(5) . . ?
C65 N6 C61 118.2(8) . . ?
C65 N6 Ni3 121.7(6) . . ?
C61 N6 Ni3 120.1(5) . . ?
C71 N7 C75 117.1(7) . . ?
C71 N7 Ni1 120.3(5) . . ?
C75 N7 Ni1 122.4(6) . . ?
C91 N8 C71 120.8(6) . . ?
C91 N8 Ni2 120.3(5) . . ?
C71 N8 Ni2 119.0(5) . . ?
C95 N9 C91 117.9(7) . . ?
C95 N9 Ni3 121.7(5) . . ?
C91 N9 Ni3 120.4(5) . . ?
C105 N10 C101 117.8(8) . . ?
C105 N10 Ni1 121.6(6) . . ?
C101 N10 Ni1 120.5(5) . . ?
C121 N11 C101 121.8(8) . . ?
C121 N11 Ni2 118.7(5) . . ?
C101 N11 Ni2 119.4(6) . . ?
C125 N12 C121 118.9(7) . . ?
C125 N12 Ni3 121.5(5) . . ?
C121 N12 Ni3 119.5(6) . . ?
C131 N13 Ni1 172.7(7) . . ?
C141 N14 Ni3 175.3(8) . . ?
N1 C11 N2 116.7(7) . . ?
N1 C11 C12 118.8(8) . . ?
N2 C11 C12 124.4(7) . . ?
C13 C12 C11 120.3(8) . . ?
C12 C13 C14 119.8(9) . . ?
C15 C14 C13 117.7(9) . . ?
N1 C15 C14 122.8(8) . . ?
N3 C31 N2 115.9(7) . . ?
N3 C31 C32 118.7(8) . . ?
N2 C31 C32 125.2(7) . . ?
C33 C32 C31 120.8(8) . . ?
C32 C33 C34 120.1(9) . . ?
C35 C34 C33 116.9(10) . . ?
N3 C35 C34 124.7(9) . . ?
N5 C41 N4 116.6(7) . . ?
N5 C41 C42 124.3(7) . . ?
N4 C41 C42 119.0(7) . . ?
C43 C42 C41 121.1(8) . . ?
C42 C43 C44 118.8(8) . . ?
C43 C44 C45 117.6(9) . . ?
N4 C45 C44 124.2(8) . . ?
N6 C61 N5 114.5(7) . . ?
N6 C61 C62 120.8(7) . . ?
N5 C61 C62 124.5(7) . . ?
C63 C62 C61 120.3(9) . . ?
C62 C63 C64 118.1(9) . . ?
C65 C64 C63 120.1(8) . . ?
N6 C65 C64 122.5(8) . . ?
N7 C71 C72 121.8(7) . . ?
N7 C71 N8 115.2(7) . . ?
C72 C71 N8 122.6(7) . . ?
C73 C72 C71 118.8(8) . . ?
C74 C73 C72 119.8(8) . . ?
C75 C74 C73 117.7(7) . . ?
C74 C75 N7 124.7(8) . . ?
N9 C91 N8 113.6(7) . . ?
N9 C91 C92 120.5(7) . . ?
N8 C91 C92 125.6(7) . . ?
C93 C92 C91 120.1(8) . . ?
C92 C93 C94 119.6(8) . . ?
C95 C94 C93 118.0(8) . . ?
N9 C95 C94 123.8(8) . . ?
N10 C101 N11 114.8(7) . . ?
N10 C101 C102 120.2(7) . . ?
N11 C101 C102 124.8(8) . . ?
C103 C102 C101 119.6(9) . . ?
C102 C103 C104 120.5(9) . . ?
C105 C104 C103 117.6(8) . . ?
N10 C105 C104 124.1(9) . . ?
N12 C121 N11 115.4(7) . . ?
N12 C121 C122 119.8(8) . . ?
N11 C121 C122 124.6(7) . . ?
C123 C122 C121 120.4(8) . . ?
C122 C123 C124 118.8(9) . . ?
C125 C124 C123 117.8(9) . . ?
N12 C125 C124 124.2(8) . . ?
N13 C131 C132 177.9(11) . . ?
N14 C141 C142 178.5(12) . . ?
N15 C151 C152 178.5(14) . . ?
N16 C161 C162 173(3) . . ?
N17 C171 C172 178.7(17) . . ?
F1' P1 F3 139.3(8) . . ?
F1' P1 F6 125.6(8) . . ?
F3 P1 F6 95.1(6) . . ?
F1' P1 F2' 96.4(8) . . ?
F3 P1 F2' 96.1(9) . . ?
F6 P1 F2' 70.8(9) . . ?
F1' P1 F4 85.5(9) . . ?
F3 P1 F4 94.2(5) . . ?
F6 P1 F4 93.3(6) . . ?
F2' P1 F4 161.8(9) . . ?
F1' P1 F5' 94.6(7) . . ?
F3 P1 F5' 46.1(7) . . ?
F6 P1 F5' 137.1(8) . . ?
F2' P1 F5' 92.8(7) . . ?
F4 P1 F5' 105.2(8) . . ?
F1' P1 F6' 93.1(7) . . ?
F3 P1 F6' 125.0(8) . . ?
F6 P1 F6' 38.0(7) . . ?
F2' P1 F6' 91.9(7) . . ?
F4 P1 F6' 69.8(8) . . ?
F5' P1 F6' 170.4(8) . . ?
F1' P1 F5 47.9(7) . . ?
F3 P1 F5 91.4(5) . . ?
F6 P1 F5 172.4(6) . . ?
F2' P1 F5 104.6(8) . . ?
F4 P1 F5 90.1(5) . . ?
F5' P1 F5 47.7(7) . . ?
F6' P1 F5 138.4(8) . . ?
F1' P1 F1 36.5(7) . . ?
F3 P1 F1 173.9(6) . . ?
F6 P1 F1 89.2(5) . . ?
F2' P1 F1 81.2(9) . . ?
F4 P1 F1 89.9(5) . . ?
F5' P1 F1 128.2(7) . . ?
F6' P1 F1 60.8(7) . . ?
F5 P1 F1 84.0(5) . . ?
F1' P1 F2 90.3(8) . . ?
F3 P1 F2 89.4(5) . . ?
F6 P1 F2 88.7(5) . . ?
F2' P1 F2 18.6(9) . . ?
F4 P1 F2 175.8(6) . . ?
F5' P1 F2 75.7(8) . . ?
F6' P1 F2 109.9(8) . . ?
F5 P1 F2 87.5(5) . . ?
F1 P1 F2 86.4(5) . . ?
F1' P1 F4' 91.5(7) . . ?
F3 P1 F4' 78.1(7) . . ?
F6 P1 F4' 104.1(8) . . ?
F2' P1 F4' 172.1(8) . . ?
F4 P1 F4' 18.8(7) . . ?
F5' P1 F4' 87.0(7) . . ?
F6' P1 F4' 87.2(7) . . ?
F5 P1 F4' 81.0(7) . . ?
F1 P1 F4' 105.2(7) . . ?
F2 P1 F4' 162.7(7) . . ?
F1' P1 F3' 175.5(8) . . ?
F3 P1 F3' 40.5(6) . . ?
F6 P1 F3' 55.1(7) . . ?
F2' P1 F3' 88.0(7) . . ?
F4 P1 F3' 90.1(8) . . ?
F5' P1 F3' 86.1(7) . . ?
F6' P1 F3' 85.8(7) . . ?
F5 P1 F3' 131.7(7) . . ?
F1 P1 F3' 144.2(7) . . ?
F2 P1 F3' 94.1(8) . . ?
F4' P1 F3' 84.1(6) . . ?
F7 P2 F10' 124.4(11) . . ?
F7 P2 F11' 125.9(11) . . ?
F10' P2 F11' 93.0(9) . . ?
F7 P2 F12' 119.8(10) . . ?
F10' P2 F12' 92.7(9) . . ?
F11' P2 F12' 92.0(8) . . ?
F7 P2 F8 94.5(7) . . ?
F10' P2 F8 58.5(11) . . ?
F11' P2 F8 71.6(12) . . ?
F12' P2 F8 144.8(10) . . ?
F7 P2 F12 94.9(7) . . ?
F10' P2 F12 114.9(11) . . ?
F11' P2 F12 103.2(11) . . ?
F12' P2 F12 25.9(9) . . ?
F8 P2 F12 170.5(7) . . ?
F7 P2 F11 95.5(7) . . ?
F10' P2 F11 128.4(11) . . ?
F11' P2 F11 35.7(10) . . ?
F12' P2 F11 93.5(11) . . ?
F8 P2 F11 90.5(7) . . ?
F12 P2 F11 89.3(7) . . ?
F7 P2 F9 93.9(7) . . ?
F10' P2 F9 44.8(11) . . ?
F11' P2 F9 136.2(11) . . ?
F12' P2 F9 81.1(11) . . ?
F8 P2 F9 89.5(7) . . ?
F12 P2 F9 89.2(7) . . ?
F11 P2 F9 170.6(7) . . ?
F7 P2 F8' 55.2(10) . . ?
F10' P2 F8' 91.2(8) . . ?
F11' P2 F8' 90.9(8) . . ?
F12' P2 F8' 175.0(10) . . ?
F8 P2 F8' 40.2(9) . . ?
F12 P2 F8' 149.1(10) . . ?
F11 P2 F8' 86.5(11) . . ?
F9 P2 F8' 99.5(11) . . ?
F7 P2 F9' 50.5(11) . . ?
F10' P2 F9' 90.7(9) . . ?
F11' P2 F9' 176.0(10) . . ?
F12' P2 F9' 89.2(8) . . ?
F8 P2 F9' 109.4(11) . . ?
F12 P2 F9' 76.4(11) . . ?
F11 P2 F9' 140.5(11) . . ?
F9 P2 F9' 47.8(10) . . ?
F8' P2 F9' 87.7(8) . . ?
F7 P2 F7' 53.1(10) . . ?
F10' P2 F7' 177.5(10) . . ?
F11' P2 F7' 89.1(8) . . ?
F12' P2 F7' 88.6(8) . . ?
F8 P2 F7' 121.0(10) . . ?
F12 P2 F7' 65.9(10) . . ?
F11 P2 F7' 53.6(10) . . ?
F9 P2 F7' 133.5(11) . . ?
F8' P2 F7' 87.4(8) . . ?
F9' P2 F7' 87.1(8) . . ?
F7 P2 F10 179.1(8) . . ?
F10' P2 F10 55.0(11) . . ?
F11' P2 F10 55.0(11) . . ?
F12' P2 F10 59.9(9) . . ?
F8 P2 F10 85.6(7) . . ?
F12 P2 F10 85.0(6) . . ?
F11 P2 F10 85.4(6) . . ?
F9 P2 F10 85.2(6) . . ?
F8' P2 F10 125.0(10) . . ?
F9' P2 F10 128.6(11) . . ?
F7' P2 F10 127.5(10) . . ?
N18 C181 C182 171(4) . . ?
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 N13 2.045(7) . ?
Ni1 N7 2.070(7) . ?
Ni1 N1 2.071(7) . ?
Ni1 N4 2.082(7) . ?
Ni1 N10 2.090(7) . ?
Ni1 Ni2 2.376(2) . ?
Ni2 N8 1.865(6) . ?
Ni2 N2 1.875(7) . ?
Ni2 N11 1.893(8) . ?
Ni2 N5 1.894(7) . ?
Ni2 Ni3 2.371(2) . ?
Ni3 N14 2.053(7) . ?
Ni3 N6 2.072(7) . ?
Ni3 N3 2.075(7) . ?
Ni3 N9 2.076(7) . ?
Ni3 N12 2.094(7) . ?
N1 C15 1.328(11) . ?
N1 C11 1.352(10) . ?
N2 C11 1.358(11) . ?
N2 C31 1.377(11) . ?
N3 C35 1.337(11) . ?
N3 C31 1.370(10) . ?
N4 C45 1.321(11) . ?
N4 C41 1.360(9) . ?
N5 C41 1.359(11) . ?
N5 C61 1.382(9) . ?
N6 C65 1.356(10) . ?
N6 C61 1.368(10) . ?
N7 C71 1.330(10) . ?
N7 C75 1.363(10) . ?
N8 C91 1.376(9) . ?
N8 C71 1.401(9) . ?
N9 C95 1.334(10) . ?
N9 C91 1.364(10) . ?
N10 C105 1.344(10) . ?
N10 C101 1.360(11) . ?
N11 C121 1.366(11) . ?
N11 C101 1.370(9) . ?
N12 C125 1.328(11) . ?
N12 C121 1.362(9) . ?
N13 C131 1.099(10) . ?
N14 C141 1.107(11) . ?
N15 C151 1.149(16) . ?
N17 C171 1.123(17) . ?
C11 C12 1.405(11) . ?
C12 C13 1.356(13) . ?
C13 C14 1.398(13) . ?
C14 C15 1.370(13) . ?
C31 C32 1.389(12) . ?
C32 C33 1.361(13) . ?
C33 C34 1.385(14) . ?
C34 C35 1.352(13) . ?
C41 C42 1.414(12) . ?
C42 C43 1.372(12) . ?
C43 C44 1.388(12) . ?
C44 C45 1.391(14) . ?
C61 C62 1.408(12) . ?
C62 C63 1.367(12) . ?
C63 C64 1.396(14) . ?
C64 C65 1.369(13) . ?
C71 C72 1.387(12) . ?
C72 C73 1.385(12) . ?
C73 C74 1.369(12) . ?
C74 C75 1.344(13) . ?
C91 C92 1.382(12) . ?
C92 C93 1.352(12) . ?
C93 C94 1.383(13) . ?
C94 C95 1.357(12) . ?
C101 C102 1.404(12) . ?
C102 C103 1.355(12) . ?
C103 C104 1.374(15) . ?
C104 C105 1.367(14) . ?
C121 C122 1.393(12) . ?
C122 C123 1.378(13) . ?
C123 C124 1.394(13) . ?
C124 C125 1.367(13) . ?
C131 C132 1.430(12) . ?
C141 C142 1.403(13) . ?
C151 C152 1.464(19) . ?
N16 C161 1.11(3) . ?
C161 C162 1.28(2) . ?
C171 C172 1.47(2) . ?
P1 F1' 1.493(11) . ?
P1 F3 1.512(8) . ?
P1 F6 1.543(8) . ?
P1 F2' 1.543(13) . ?
P1 F4 1.560(9) . ?
P1 F5' 1.578(12) . ?
P1 F6' 1.587(12) . ?
P1 F5 1.611(7) . ?
P1 F1 1.624(8) . ?
P1 F2 1.633(9) . ?
P1 F4' 1.652(12) . ?
P1 F3' 1.672(12) . ?
P2 F7 1.454(10) . ?
P2 F10' 1.508(14) . ?
P2 F11' 1.518(14) . ?
P2 F12' 1.534(13) . ?
P2 F8 1.551(10) . ?
P2 F12 1.554(10) . ?
P2 F11 1.555(11) . ?
P2 F9 1.558(10) . ?
P2 F8' 1.563(13) . ?
P2 F9' 1.568(14) . ?
P2 F7' 1.583(13) . ?
P2 F10 1.646(10) . ?
N18 C181 1.17(4) . ?
C181 C182 1.34(4) . ?
