#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:01:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180368 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/37/7203732.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_7203732
loop_
_publ_author_name
'McMurtrie, John'
'Dance, Ian'
_publ_section_title
;
 Engineering grids of metal complexes: development of the 2D M(terpy)2
 embrace motif in crystals
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              216
_journal_paper_doi               10.1039/b500289c
_journal_volume                  7
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H22 N6 Ni, (P F6)2, C3 H6 O'
_chemical_formula_sum            'C33 H28 F12 N6 Ni O P2'
_chemical_formula_weight         873.26
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   8.7687(17)
_cell_length_b                   8.9641(18)
_cell_length_c                   44.959(9)
_cell_measurement_reflns_used    982
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.583
_cell_measurement_theta_min      2.691
_cell_volume                     3533.9(12)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'BRUKER SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            30804
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0.13
_diffrn_standards_number         445
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.26(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         8183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0581P)²+15.6632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                7979
_reflns_number_total             8183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b500289c.txt
_cod_data_source_block           jcm20_crystal2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               7203732
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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 0.88946(7) 0.26479(6) 0.638039(13) 0.01683(14) Uani 1 1 d . . .
P1A P 0.4278(4) 0.1284(4) 0.54958(7) 0.0356(4) Uiso 0.50 1 d PG A 1
F1A F 0.5354(6) 0.1803(6) 0.52303(10) 0.0563(7) Uiso 0.50 1 d PG A 1
F2A F 0.5632(7) 0.0252(6) 0.56229(14) 0.0563(7) Uiso 0.50 1 d PG A 1
F3A F 0.3693(7) -0.0092(5) 0.53025(12) 0.0563(7) Uiso 0.50 1 d PG A 1
F4A F 0.4900(6) 0.2638(6) 0.56942(11) 0.0563(7) Uiso 0.50 1 d PG A 1
F5A F 0.2955(5) 0.2310(6) 0.53700(13) 0.0563(7) Uiso 0.50 1 d PG A 1
F6A F 0.3224(7) 0.0741(7) 0.57648(10) 0.0563(7) Uiso 0.50 1 d PG A 1
P1B P 0.4370(4) 0.1067(4) 0.54767(7) 0.0356(4) Uiso 0.50 1 d PG B 2
F1B F 0.2952(5) 0.1709(6) 0.52970(13) 0.0563(7) Uiso 0.50 1 d PG B 2
F2B F 0.3796(7) -0.0606(4) 0.54091(13) 0.0563(7) Uiso 0.50 1 d PG B 2
F3B F 0.3391(7) 0.1059(7) 0.57752(10) 0.0563(7) Uiso 0.50 1 d PG B 2
F4B F 0.5343(6) 0.1028(7) 0.51753(10) 0.0563(7) Uiso 0.50 1 d PG B 2
F5B F 0.4931(6) 0.2717(4) 0.55406(12) 0.0563(7) Uiso 0.50 1 d PG B 2
F6B F 0.5782(6) 0.0388(7) 0.56561(13) 0.0563(7) Uiso 0.50 1 d PG B 2
P2A P 0.6711(5) 0.7497(5) 0.71817(10) 0.0318(4) Uiso 0.35 1 d PG C 1
F7A F 0.8097(7) 0.6608(7) 0.70378(16) 0.0423(7) Uiso 0.35 1 d PG C 1
F8A F 0.7729(7) 0.8992(6) 0.71851(17) 0.0423(7) Uiso 0.35 1 d PG C 1
F9A F 0.7319(8) 0.7110(9) 0.75066(11) 0.0423(7) Uiso 0.35 1 d PG C 1
F10A F 0.6122(8) 0.7928(8) 0.68556(11) 0.0423(7) Uiso 0.35 1 d PG C 1
F11A F 0.5714(8) 0.6023(6) 0.71758(16) 0.0423(7) Uiso 0.35 1 d PG C 1
F12A F 0.5339(7) 0.8419(8) 0.73265(16) 0.0423(7) Uiso 0.35 1 d PG C 1
P2B P 0.6726(5) 0.7681(5) 0.71542(11) 0.0318(4) Uiso 0.35 1 d PG D 2
F7B F 0.6851(10) 0.7152(9) 0.74912(12) 0.0423(7) Uiso 0.35 1 d PG D 2
F8B F 0.6082(9) 0.6061(6) 0.70634(19) 0.0423(7) Uiso 0.35 1 d PG D 2
F9B F 0.8413(6) 0.7101(9) 0.7091(2) 0.0423(7) Uiso 0.35 1 d PG D 2
F10B F 0.5013(6) 0.8222(8) 0.72141(18) 0.0423(7) Uiso 0.35 1 d PG D 2
F11B F 0.7352(9) 0.9274(6) 0.72460(19) 0.0423(7) Uiso 0.35 1 d PG D 2
F12B F 0.6590(10) 0.8179(9) 0.68139(12) 0.0423(7) Uiso 0.35 1 d PG D 2
P2C P 0.6773(6) 0.7606(6) 0.71793(13) 0.0318(4) Uiso 0.30 1 d PG E 3
F7C F 0.7044(11) 0.6872(10) 0.74972(15) 0.0423(7) Uiso 0.30 1 d PG E 3
F8C F 0.6682(10) 0.5968(7) 0.7033(2) 0.0423(7) Uiso 0.30 1 d PG E 3
F9C F 0.8564(6) 0.7619(11) 0.7119(2) 0.0423(7) Uiso 0.30 1 d PG E 3
F10C F 0.4970(6) 0.7551(11) 0.7235(2) 0.0423(7) Uiso 0.30 1 d PG E 3
F11C F 0.6854(11) 0.9213(7) 0.7325(2) 0.0423(7) Uiso 0.30 1 d PG E 3
F12C F 0.6501(11) 0.8310(10) 0.68571(14) 0.0423(7) Uiso 0.30 1 d PG E 3
N1 N 0.8068(5) 0.4648(5) 0.61927(10) 0.0218(9) Uani 1 1 d . . .
N2 N 0.9000(5) 0.2184(5) 0.59488(9) 0.0213(8) Uani 1 1 d . . .
N3 N 0.9736(4) 0.0448(5) 0.63842(10) 0.0198(8) Uani 1 1 d . . .
N4 N 1.1124(5) 0.3550(5) 0.64374(9) 0.0234(8) Uani 1 1 d . . .
N5 N 0.8920(5) 0.3129(5) 0.68141(9) 0.0198(8) Uani 1 1 d . . .
N6 N 0.6715(5) 0.1882(5) 0.65148(10) 0.0228(9) Uani 1 1 d . . .
C1 C 0.7568(6) 0.5860(6) 0.63284(13) 0.0242(11) Uani 1 1 d . . .
H1 H 0.7628 0.5902 0.6539 0.029 Uiso 1 1 calc R . .
C2 C 0.6960(7) 0.7073(7) 0.61791(14) 0.0327(13) Uani 1 1 d . . .
H2 H 0.6605 0.7919 0.6286 0.039 Uiso 1 1 calc R . .
C3 C 0.6879(8) 0.7032(7) 0.58758(15) 0.0362(14) Uani 1 1 d . . .
H3 H 0.6469 0.7855 0.5769 0.043 Uiso 1 1 calc R . .
C4 C 0.7390(7) 0.5798(7) 0.57250(14) 0.0326(13) Uani 1 1 d . . .
H4 H 0.7340 0.5757 0.5514 0.039 Uiso 1 1 calc R . .
C5 C 0.7988(6) 0.4600(6) 0.58882(12) 0.0239(11) Uani 1 1 d . . .
C6 C 0.8587(6) 0.3213(6) 0.57520(12) 0.0234(11) Uani 1 1 d . . .
C7 C 0.8755(7) 0.2977(7) 0.54453(12) 0.0309(12) Uani 1 1 d . . .
H7 H 0.8477 0.3723 0.5305 0.037 Uiso 1 1 calc R . .
C8 C 0.9338(7) 0.1621(7) 0.53543(13) 0.0339(13) Uani 1 1 d . . .
H8 H 0.9465 0.1426 0.5148 0.041 Uiso 1 1 calc R . .
C9 C 0.9740(7) 0.0543(7) 0.55596(13) 0.0311(13) Uani 1 1 d . . .
H9 H 1.0114 -0.0400 0.5497 0.037 Uiso 1 1 calc R . .
C10 C 0.9582(5) 0.0874(6) 0.58632(11) 0.0213(10) Uani 1 1 d . . .
C11 C 1.0023(6) -0.0108(6) 0.61108(12) 0.0213(10) Uani 1 1 d . . .
C12 C 1.0678(7) -0.1519(7) 0.60686(13) 0.0296(12) Uani 1 1 d . . .
H12 H 1.0883 -0.1889 0.5875 0.035 Uiso 1 1 calc R . .
C13 C 1.1020(7) -0.2361(6) 0.63217(13) 0.0345(12) Uani 1 1 d . . .
H13 H 1.1466 -0.3322 0.6302 0.041 Uiso 1 1 calc R . .
C14 C 1.0705(7) -0.1791(7) 0.66032(14) 0.0321(13) Uani 1 1 d . . .
H14 H 1.0927 -0.2349 0.6778 0.038 Uiso 1 1 calc R . .
C15 C 1.0057(7) -0.0381(7) 0.66209(13) 0.0284(12) Uani 1 1 d . . .
H15 H 0.9831 0.0011 0.6812 0.034 Uiso 1 1 calc R . .
C16 C 1.2217(6) 0.3703(6) 0.62277(13) 0.0267(11) Uani 1 1 d . . .
H16 H 1.2017 0.3348 0.6033 0.032 Uiso 1 1 calc R . .
C17 C 1.3621(6) 0.4358(6) 0.62855(15) 0.0310(13) Uani 1 1 d . . .
H17 H 1.4374 0.4445 0.6135 0.037 Uiso 1 1 calc R . .
C18 C 1.3887(7) 0.4886(7) 0.65745(16) 0.0388(14) Uani 1 1 d . . .
H18 H 1.4814 0.5384 0.6620 0.047 Uiso 1 1 calc R . .
C19 C 1.2801(7) 0.4682(7) 0.67913(16) 0.0341(14) Uani 1 1 d . . .
H19 H 1.2989 0.4996 0.6990 0.041 Uiso 1 1 calc R . .
C20 C 1.1413(6) 0.4006(7) 0.67156(13) 0.0280(12) Uani 1 1 d . . .
C21 C 1.0169(6) 0.3736(7) 0.69360(12) 0.0266(11) Uani 1 1 d . . .
C22 C 1.0248(8) 0.4054(9) 0.72373(14) 0.0418(16) Uani 1 1 d . . .
H22 H 1.1132 0.4496 0.7322 0.050 Uiso 1 1 calc R . .
C23 C 0.8995(9) 0.3704(9) 0.74101(13) 0.0472(17) Uani 1 1 d . . .
H23 H 0.9013 0.3928 0.7617 0.057 Uiso 1 1 calc R . .
C24 C 0.7708(8) 0.3034(8) 0.72891(14) 0.0397(15) Uani 1 1 d . . .
H24 H 0.6857 0.2777 0.7409 0.048 Uiso 1 1 calc R . .
C25 C 0.7716(6) 0.2750(7) 0.69808(12) 0.0278(11) Uani 1 1 d . . .
C26 C 0.6465(6) 0.2061(6) 0.68124(12) 0.0249(11) Uani 1 1 d . . .
C27 C 0.5140(7) 0.1587(8) 0.69477(15) 0.0376(15) Uani 1 1 d . . .
H27 H 0.4975 0.1733 0.7154 0.045 Uiso 1 1 calc R . .
C28 C 0.4053(7) 0.0889(8) 0.67708(18) 0.0470(18) Uani 1 1 d . . .
H28 H 0.3133 0.0539 0.6858 0.056 Uiso 1 1 calc R . .
C29 C 0.4295(6) 0.0701(7) 0.64731(16) 0.0352(15) Uani 1 1 d . . .
H29 H 0.3552 0.0225 0.6352 0.042 Uiso 1 1 calc R . .
C30 C 0.5679(6) 0.1232(6) 0.63482(14) 0.0289(11) Uani 1 1 d . . .
H30 H 0.5860 0.1115 0.6141 0.035 Uiso 1 1 calc R . .
O1A O 0.5572(12) -0.2037(13) 0.4608(3) 0.0474(11) Uiso 0.50 1 d PG F 1
C32A C 0.6689(10) -0.1648(9) 0.47413(19) 0.0474(11) Uiso 0.50 1 d PG F 1
C33A C 0.7747(14) -0.0529(14) 0.4617(3) 0.0474(11) Uiso 0.50 1 d PG F 1
C31A C 0.7037(16) -0.2262(16) 0.5041(2) 0.0474(11) Uiso 0.50 1 d PG F 1
H31A H 0.6317 -0.3043 0.5086 0.057 Uiso 0.50 1 d PG F 1
H31B H 0.8052 -0.2667 0.5039 0.057 Uiso 0.50 1 d PG F 1
H31C H 0.6972 -0.1447 0.5210 0.057 Uiso 0.50 1 d PG F 1
H33A H 0.8676 -0.0890 0.4587 0.057 Uiso 0.50 1 d PG F 1
H33B H 0.7812 0.0289 0.4753 0.057 Uiso 0.50 1 d PG F 1
H33C H 0.7348 -0.0187 0.4431 0.057 Uiso 0.50 1 d PG F 1
O1B O 0.5578(11) -0.1720(14) 0.4583(3) 0.0474(11) Uiso 0.50 1 d PG G 2
C32B C 0.6805(10) -0.1522(9) 0.46951(19) 0.0474(11) Uiso 0.50 1 d PG G 2
C33B C 0.8134(12) -0.1056(17) 0.4516(3) 0.0474(11) Uiso 0.50 1 d PG G 2
C31B C 0.7028(16) -0.1711(17) 0.50212(19) 0.0474(11) Uiso 0.50 1 d PG G 2
H31D H 0.6103 -0.2108 0.5106 0.057 Uiso 0.50 1 d PG G 2
H31E H 0.7851 -0.2401 0.5053 0.057 Uiso 0.50 1 d PG G 2
H31F H 0.7290 -0.0700 0.5129 0.057 Uiso 0.50 1 d PG G 2
H33D H 0.8882 -0.1721 0.4519 0.057 Uiso 0.50 1 d PG G 2
H33E H 0.8511 -0.0133 0.4595 0.057 Uiso 0.50 1 d PG G 2
H33F H 0.7810 -0.0914 0.4315 0.057 Uiso 0.50 1 d PG G 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'
P P 0.1023 0.0942 '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'
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
_geom_angle_publ_flag
N2 Ni1 N5 176.68(19) . . ?
N2 Ni1 N3 78.21(18) . . ?
N5 Ni1 N3 100.97(17) . . ?
N2 Ni1 N1 78.65(18) . . ?
N5 Ni1 N1 102.17(17) . . ?
N3 Ni1 N1 156.85(18) . . ?
N2 Ni1 N6 104.62(18) . . ?
N5 Ni1 N6 78.57(18) . . ?
N3 Ni1 N6 90.59(16) . . ?
N1 Ni1 N6 94.56(17) . . ?
N2 Ni1 N4 98.88(17) . . ?
N5 Ni1 N4 77.89(18) . . ?
N3 Ni1 N4 91.88(16) . . ?
N1 Ni1 N4 92.34(17) . . ?
N6 Ni1 N4 156.37(17) . . ?
F5A P1A F1A 89.8 . . ?
F5A P1A F3A 91.1 . . ?
F1A P1A F3A 90.4 . . ?
F5A P1A F6A 91.3 . . ?
F1A P1A F6A 178.9 . . ?
F3A P1A F6A 89.5 . . ?
F5A P1A F4A 90.5 . . ?
F1A P1A F4A 89.7 . . ?
F3A P1A F4A 178.5 . . ?
F6A P1A F4A 90.3 . . ?
F5A P1A F2A 179.5 . . ?
F1A P1A F2A 89.8 . . ?
F3A P1A F2A 89.2 . . ?
F6A P1A F2A 89.0 . . ?
F4A P1A F2A 89.2 . . ?
F5B P1B F1B 89.8 . . ?
F5B P1B F3B 91.1 . . ?
F1B P1B F3B 90.5 . . ?
F5B P1B F6B 91.3 . . ?
F1B P1B F6B 178.9 . . ?
F3B P1B F6B 89.5 . . ?
F5B P1B F4B 90.5 . . ?
F1B P1B F4B 89.7 . . ?
F3B P1B F4B 178.5 . . ?
F6B P1B F4B 90.3 . . ?
F5B P1B F2B 179.5 . . ?
F1B P1B F2B 89.8 . . ?
F3B P1B F2B 89.2 . . ?
F6B P1B F2B 89.0 . . ?
F4B P1B F2B 89.2 . . ?
F11A P2A F7A 89.8 . . ?
F11A P2A F9A 91.1 . . ?
F7A P2A F9A 90.5 . . ?
F11A P2A F12A 91.3 . . ?
F7A P2A F12A 178.9 . . ?
F9A P2A F12A 89.5 . . ?
F11A P2A F10A 90.5 . . ?
F7A P2A F10A 89.7 . . ?
F9A P2A F10A 178.5 . . ?
F12A P2A F10A 90.3 . . ?
F11A P2A F8A 179.5 . . ?
F7A P2A F8A 89.8 . . ?
F9A P2A F8A 89.2 . . ?
F12A P2A F8A 89.0 . . ?
F10A P2A F8A 89.2 . . ?
F11B P2B F7B 89.8 . . ?
F11B P2B F9B 91.1 . . ?
F7B P2B F9B 90.5 . . ?
F11B P2B F12B 91.3 . . ?
F7B P2B F12B 178.9 . . ?
F9B P2B F12B 89.5 . . ?
F11B P2B F10B 90.5 . . ?
F7B P2B F10B 89.7 . . ?
F9B P2B F10B 178.5 . . ?
F12B P2B F10B 90.3 . . ?
F11B P2B F8B 179.5 . . ?
F7B P2B F8B 89.8 . . ?
F9B P2B F8B 89.2 . . ?
F12B P2B F8B 89.0 . . ?
F10B P2B F8B 89.2 . . ?
F11C P2C F7C 89.8 . . ?
F11C P2C F9C 91.1 . . ?
F7C P2C F9C 90.5 . . ?
F11C P2C F12C 91.3 . . ?
F7C P2C F12C 178.9 . . ?
F9C P2C F12C 89.5 . . ?
F11C P2C F10C 90.5 . . ?
F7C P2C F10C 89.7 . . ?
F9C P2C F10C 178.5 . . ?
F12C P2C F10C 90.3 . . ?
F11C P2C F8C 179.5 . . ?
F7C P2C F8C 89.8 . . ?
F9C P2C F8C 89.2 . . ?
F12C P2C F8C 89.0 . . ?
F10C P2C F8C 89.2 . . ?
C1 N1 C5 118.0(5) . . ?
C1 N1 Ni1 128.9(4) . . ?
C5 N1 Ni1 113.0(4) . . ?
C6 N2 C10 121.5(4) . . ?
C6 N2 Ni1 119.5(4) . . ?
C10 N2 Ni1 118.9(3) . . ?
C15 N3 C11 118.9(5) . . ?
C15 N3 Ni1 127.2(4) . . ?
C11 N3 Ni1 113.8(3) . . ?
C20 N4 C16 119.0(5) . . ?
C20 N4 Ni1 113.7(4) . . ?
C16 N4 Ni1 127.3(4) . . ?
C25 N5 C21 121.2(5) . . ?
C25 N5 Ni1 118.9(4) . . ?
C21 N5 Ni1 119.8(4) . . ?
C30 N6 C26 120.0(5) . . ?
C30 N6 Ni1 127.2(4) . . ?
C26 N6 Ni1 112.7(4) . . ?
N1 C1 C2 123.3(5) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.9(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.7(6) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C6 114.9(5) . . ?
C4 C5 C6 124.0(5) . . ?
N2 C6 C7 121.4(5) . . ?
N2 C6 C5 113.8(5) . . ?
C7 C6 C5 124.8(5) . . ?
C8 C7 C6 117.6(5) . . ?
C8 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 118.5(6) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 120.2(5) . . ?
N2 C10 C11 114.1(4) . . ?
C9 C10 C11 125.7(5) . . ?
N3 C11 C12 122.2(5) . . ?
N3 C11 C10 114.8(5) . . ?
C12 C11 C10 123.0(5) . . ?
C13 C12 C11 117.7(5) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 117.9(5) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
N3 C15 C14 123.4(5) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N4 C16 C17 122.8(6) . . ?
N4 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C18 117.6(6) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C19 C18 C17 119.8(6) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.1(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N4 C20 C19 121.6(6) . . ?
N4 C20 C21 115.5(5) . . ?
C19 C20 C21 122.9(6) . . ?
N5 C21 C22 121.6(6) . . ?
N5 C21 C20 113.0(5) . . ?
C22 C21 C20 125.3(6) . . ?
C23 C22 C21 117.6(6) . . ?
C23 C22 H22 121.2 . . ?
C21 C22 H22 121.2 . . ?
C22 C23 C24 121.6(6) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 117.3(6) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 H24 121.3 . . ?
N5 C25 C24 120.6(6) . . ?
N5 C25 C26 114.0(5) . . ?
C24 C25 C26 125.4(5) . . ?
N6 C26 C27 122.1(6) . . ?
N6 C26 C25 115.8(5) . . ?
C27 C26 C25 122.1(5) . . ?
C26 C27 C28 117.7(6) . . ?
C26 C27 H27 121.2 . . ?
C28 C27 H27 121.2 . . ?
C29 C28 C27 120.6(6) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 118.6(6) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
N6 C30 C29 121.0(6) . . ?
N6 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
O1A C32A C33A 121.4 . . ?
O1A C32A C31A 120.9 . . ?
C33A C32A C31A 117.7 . . ?
H33D C33A H33E 73.5 . . ?
H33D C33A H33F 61.4 . . ?
H33E C33A H33F 87.2 . . ?
H31D C31A H31E 156.6 . . ?
H31D C31A H31F 84.4 . . ?
H31E C31A H31F 89.8 . . ?
O1B C32B C33B 121.4 . . ?
O1B C32B C31B 120.9 . . ?
C33B C32B C31B 117.7 . . ?
C32B C33B H33A 114.4 . . ?
C32B C33B H33C 84.1 . . ?
C32B C33B H33D 112.8 . . ?
C32B C33B H33E 108.5 . . ?
H33D C33B H33E 108.8 . . ?
C32B C33B H33F 108.6 . . ?
H33D C33B H33F 108.6 . . ?
H33E C33B H33F 109.6 . . ?
C32B C31B H31A 104.3 . . ?
C32B C31B H31B 103.7 . . ?
C32B C31B H31C 155.4 . . ?
C32B C31B H31D 108.8 . . ?
C32B C31B H31E 108.6 . . ?
H31D C31B H31E 109.6 . . ?
C32B C31B H31F 112.6 . . ?
H31D C31B H31F 108.6 . . ?
H31E C31B H31F 108.7 . . ?
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 N2 1.987(4) . ?
Ni1 N5 1.997(4) . ?
Ni1 N3 2.106(4) . ?
Ni1 N1 2.110(5) . ?
Ni1 N6 2.119(5) . ?
Ni1 N4 2.131(5) . ?
P1A F5A 1.5848 . ?
P1A F1A 1.5912 . ?
P1A F3A 1.5934 . ?
P1A F6A 1.5979 . ?
P1A F4A 1.6015 . ?
P1A F2A 1.6101 . ?
P1B F5B 1.5848 . ?
P1B F1B 1.5912 . ?
P1B F3B 1.5933 . ?
P1B F6B 1.5980 . ?
P1B F4B 1.6016 . ?
P1B F2B 1.6102 . ?
P2A F11A 1.5847 . ?
P2A F7A 1.5910 . ?
P2A F9A 1.5934 . ?
P2A F12A 1.5981 . ?
P2A F10A 1.6016 . ?
P2A F8A 1.6102 . ?
P2B F11B 1.5848 . ?
P2B F7B 1.5911 . ?
P2B F9B 1.5933 . ?
P2B F12B 1.5982 . ?
P2B F10B 1.6016 . ?
P2B F8B 1.6102 . ?
P2C F11C 1.5848 . ?
P2C F7C 1.5912 . ?
P2C F9C 1.5933 . ?
P2C F12C 1.5981 . ?
P2C F10C 1.6016 . ?
P2C F8C 1.6102 . ?
N1 C1 1.322(7) . ?
N1 C5 1.371(7) . ?
N2 C6 1.329(7) . ?
N2 C10 1.337(7) . ?
N3 C15 1.328(7) . ?
N3 C11 1.350(7) . ?
N4 C20 1.340(7) . ?
N4 C16 1.352(7) . ?
N5 C25 1.339(7) . ?
N5 C21 1.339(7) . ?
N6 C30 1.313(7) . ?
N6 C26 1.365(7) . ?
C1 C2 1.384(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.366(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.482(8) . ?
C6 C7 1.403(7) . ?
C7 C8 1.381(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.471(7) . ?
C11 C12 1.402(8) . ?
C12 C13 1.398(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.388(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.494(8) . ?
C21 C22 1.386(8) . ?
C22 C23 1.382(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.409(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.469(8) . ?
C26 C27 1.379(8) . ?
C27 C28 1.390(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.420(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
O1A C32A 1.2008 . ?
C32A C33A 1.4757 . ?
C32A C31A 1.4890 . ?
C33A H33A 0.8866 . ?
C33A H33B 0.9572 . ?
C33A H33C 0.9593 . ?
C31A H31A 0.9640 . ?
C31A H31B 0.9613 . ?
C31A H31C 1.0533 . ?
O1B C32B 1.2009 . ?
C32B C33B 1.4758 . ?
C32B C31B 1.4889 . ?
C33B H33D 0.8866 . ?
C33B H33E 0.9572 . ?
C33B H33F 0.9593 . ?
C31B H31D 0.9641 . ?
C31B H31E 0.9613 . ?
C31B H31F 1.0534 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ni1 N1 C1 178.0(5) . . . . ?
N5 Ni1 N1 C1 -5.3(5) . . . . ?
N3 Ni1 N1 C1 176.2(4) . . . . ?
N6 Ni1 N1 C1 73.9(5) . . . . ?
N4 Ni1 N1 C1 -83.4(5) . . . . ?
N2 Ni1 N1 C5 1.6(4) . . . . ?
N5 Ni1 N1 C5 178.3(4) . . . . ?
N3 Ni1 N1 C5 -0.1(6) . . . . ?
N6 Ni1 N1 C5 -102.4(4) . . . . ?
N4 Ni1 N1 C5 100.2(4) . . . . ?
N3 Ni1 N2 C6 -179.4(4) . . . . ?
N1 Ni1 N2 C6 1.3(4) . . . . ?
N6 Ni1 N2 C6 93.1(4) . . . . ?
N4 Ni1 N2 C6 -89.4(4) . . . . ?
N3 Ni1 N2 C10 -3.9(4) . . . . ?
N1 Ni1 N2 C10 176.8(4) . . . . ?
N6 Ni1 N2 C10 -91.4(4) . . . . ?
N4 Ni1 N2 C10 86.2(4) . . . . ?
N2 Ni1 N3 C15 -178.4(5) . . . . ?
N5 Ni1 N3 C15 4.9(5) . . . . ?
N1 Ni1 N3 C15 -176.7(4) . . . . ?
N6 Ni1 N3 C15 -73.6(5) . . . . ?
N4 Ni1 N3 C15 82.9(5) . . . . ?
N2 Ni1 N3 C11 4.6(3) . . . . ?
N5 Ni1 N3 C11 -172.1(3) . . . . ?
N1 Ni1 N3 C11 6.3(6) . . . . ?
N6 Ni1 N3 C11 109.4(4) . . . . ?
N4 Ni1 N3 C11 -94.1(4) . . . . ?
N2 Ni1 N4 C20 179.1(4) . . . . ?
N5 Ni1 N4 C20 -1.7(4) . . . . ?
N3 Ni1 N4 C20 -102.5(4) . . . . ?
N1 Ni1 N4 C20 100.2(4) . . . . ?
N6 Ni1 N4 C20 -6.7(6) . . . . ?
N2 Ni1 N4 C16 -0.5(5) . . . . ?
N5 Ni1 N4 C16 178.7(5) . . . . ?
N3 Ni1 N4 C16 77.8(4) . . . . ?
N1 Ni1 N4 C16 -79.4(4) . . . . ?
N6 Ni1 N4 C16 173.6(4) . . . . ?
N3 Ni1 N5 C25 -86.1(4) . . . . ?
N1 Ni1 N5 C25 94.5(4) . . . . ?
N6 Ni1 N5 C25 2.2(4) . . . . ?
N4 Ni1 N5 C25 -175.7(4) . . . . ?
N3 Ni1 N5 C21 89.7(4) . . . . ?
N1 Ni1 N5 C21 -89.7(4) . . . . ?
N6 Ni1 N5 C21 178.1(4) . . . . ?
N4 Ni1 N5 C21 0.1(4) . . . . ?
N2 Ni1 N6 C30 0.6(5) . . . . ?
N5 Ni1 N6 C30 -178.4(5) . . . . ?
N3 Ni1 N6 C30 -77.3(5) . . . . ?
N1 Ni1 N6 C30 80.1(5) . . . . ?
N4 Ni1 N6 C30 -173.4(4) . . . . ?
N2 Ni1 N6 C26 177.6(3) . . . . ?
N5 Ni1 N6 C26 -1.5(3) . . . . ?
N3 Ni1 N6 C26 99.6(4) . . . . ?
N1 Ni1 N6 C26 -103.0(4) . . . . ?
N4 Ni1 N6 C26 3.6(6) . . . . ?
C5 N1 C1 C2 0.5(8) . . . . ?
Ni1 N1 C1 C2 -175.7(4) . . . . ?
N1 C1 C2 C3 -0.5(9) . . . . ?
C1 C2 C3 C4 0.3(10) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C1 N1 C5 C4 -0.1(8) . . . . ?
Ni1 N1 C5 C4 176.6(4) . . . . ?
C1 N1 C5 C6 179.3(5) . . . . ?
Ni1 N1 C5 C6 -3.9(6) . . . . ?
C3 C4 C5 N1 -0.1(9) . . . . ?
C3 C4 C5 C6 -179.5(6) . . . . ?
C10 N2 C6 C7 -0.5(8) . . . . ?
Ni1 N2 C6 C7 175.0(4) . . . . ?
C10 N2 C6 C5 -179.1(4) . . . . ?
Ni1 N2 C6 C5 -3.7(6) . . . . ?
N1 C5 C6 N2 5.0(7) . . . . ?
C4 C5 C6 N2 -175.6(5) . . . . ?
N1 C5 C6 C7 -173.6(5) . . . . ?
C4 C5 C6 C7 5.8(9) . . . . ?
N2 C6 C7 C8 1.2(8) . . . . ?
C5 C6 C7 C8 179.7(5) . . . . ?
C6 C7 C8 C9 0.0(9) . . . . ?
C7 C8 C9 C10 -1.8(9) . . . . ?
C6 N2 C10 C9 -1.4(7) . . . . ?
Ni1 N2 C10 C9 -176.9(4) . . . . ?
C6 N2 C10 C11 178.0(4) . . . . ?
Ni1 N2 C10 C11 2.6(6) . . . . ?
C8 C9 C10 N2 2.6(8) . . . . ?
C8 C9 C10 C11 -176.8(5) . . . . ?
C15 N3 C11 C12 -1.4(7) . . . . ?
Ni1 N3 C11 C12 175.9(4) . . . . ?
C15 N3 C11 C10 178.1(5) . . . . ?
Ni1 N3 C11 C10 -4.6(5) . . . . ?
N2 C10 C11 N3 1.6(6) . . . . ?
C9 C10 C11 N3 -179.0(5) . . . . ?
N2 C10 C11 C12 -178.9(5) . . . . ?
C9 C10 C11 C12 0.5(8) . . . . ?
N3 C11 C12 C13 0.7(8) . . . . ?
C10 C11 C12 C13 -178.7(5) . . . . ?
C11 C12 C13 C14 0.1(9) . . . . ?
C12 C13 C14 C15 -0.2(9) . . . . ?
C11 N3 C15 C14 1.3(8) . . . . ?
Ni1 N3 C15 C14 -175.6(4) . . . . ?
C13 C14 C15 N3 -0.5(9) . . . . ?
C20 N4 C16 C17 -2.0(8) . . . . ?
Ni1 N4 C16 C17 177.6(4) . . . . ?
N4 C16 C17 C18 -0.6(8) . . . . ?
C16 C17 C18 C19 3.0(9) . . . . ?
C17 C18 C19 C20 -2.9(9) . . . . ?
C16 N4 C20 C19 2.2(8) . . . . ?
Ni1 N4 C20 C19 -177.5(4) . . . . ?
C16 N4 C20 C21 -177.5(5) . . . . ?
Ni1 N4 C20 C21 2.9(6) . . . . ?
C18 C19 C20 N4 0.2(9) . . . . ?
C18 C19 C20 C21 179.9(6) . . . . ?
C25 N5 C21 C22 -2.7(9) . . . . ?
Ni1 N5 C21 C22 -178.4(5) . . . . ?
C25 N5 C21 C20 177.0(5) . . . . ?
Ni1 N5 C21 C20 1.3(6) . . . . ?
N4 C20 C21 N5 -2.8(7) . . . . ?
C19 C20 C21 N5 177.6(5) . . . . ?
N4 C20 C21 C22 176.9(6) . . . . ?
C19 C20 C21 C22 -2.7(10) . . . . ?
N5 C21 C22 C23 0.8(10) . . . . ?
C20 C21 C22 C23 -178.8(6) . . . . ?
C21 C22 C23 C24 1.1(11) . . . . ?
C22 C23 C24 C25 -1.3(11) . . . . ?
C21 N5 C25 C24 2.5(8) . . . . ?
Ni1 N5 C25 C24 178.3(4) . . . . ?
C21 N5 C25 C26 -178.3(5) . . . . ?
Ni1 N5 C25 C26 -2.5(6) . . . . ?
C23 C24 C25 N5 -0.5(9) . . . . ?
C23 C24 C25 C26 -179.6(6) . . . . ?
C30 N6 C26 C27 -0.5(8) . . . . ?
Ni1 N6 C26 C27 -177.7(5) . . . . ?
C30 N6 C26 C25 177.8(5) . . . . ?
Ni1 N6 C26 C25 0.6(6) . . . . ?
N5 C25 C26 N6 1.1(7) . . . . ?
C24 C25 C26 N6 -179.7(6) . . . . ?
N5 C25 C26 C27 179.4(5) . . . . ?
C24 C25 C26 C27 -1.4(9) . . . . ?
N6 C26 C27 C28 1.0(9) . . . . ?
C25 C26 C27 C28 -177.2(6) . . . . ?
C26 C27 C28 C29 -0.8(10) . . . . ?
C27 C28 C29 C30 0.1(10) . . . . ?
C26 N6 C30 C29 -0.3(8) . . . . ?
Ni1 N6 C30 C29 176.5(4) . . . . ?
C28 C29 C30 N6 0.5(9) . . . . ?
