#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:56:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179162 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/23/4312331.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_4312331
loop_
_publ_author_name
'Jeremy S. Disch'
'Richard J. Staples'
'Thomas E. Concolino'
'Terry E. Haas'
'Elena V. Rybak-Akimova'
_publ_contact_author_address
;    Department of Chemistry
    Tufts University
    Medford, Massachusetts 02155
    USA
;
_publ_contact_author_email       elena.rybak-akimova@tufts.edu
_publ_contact_author_fax         '(617) 627-3443'
_publ_contact_author_name        'Elena V. Rybak-Akimova'
_publ_contact_author_phone       '(617) 627-3413'
_publ_section_title
;
 Nickel(II) Cyclidenes with Appended Ethylpyridine Receptor Centers as
 Molecular Tweezers for Dicarboxylic Acids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6749
_journal_page_last               6763
_journal_paper_doi               10.1021/ic0345572
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C32 H44 F12 N8 Ni P2'
_chemical_formula_weight         889.40
_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                101.281(4)
_cell_angle_beta                 94.274(5)
_cell_angle_gamma                90.852(5)
_cell_formula_units_Z            4
_cell_length_a                   10.410(2)
_cell_length_b                   17.410(4)
_cell_length_c                   21.691(5)
_cell_measurement_temperature    213(2)
_cell_volume                     3842.8(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28503
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red_yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.428
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         18871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1663P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2434
_refine_ls_wR_factor_ref         0.2636
_reflns_number_gt                12894
_reflns_number_total             18871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0345572si20030523_013818_1.cif
_cod_data_source_block           III_[16]NHEt2Py(PF6)2
_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.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312331
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
Ni1A Ni 0.48822(5) 0.96303(3) 0.33767(2) 0.03013(14) Uani 1 1 d . . .
N1A N 0.5591(3) 0.86481(17) 0.30720(14) 0.0311(6) Uani 1 1 d . . .
N2A N 0.4116(3) 0.95986(17) 0.25596(14) 0.0306(6) Uani 1 1 d . . .
N3A N 0.8134(3) 0.8913(2) 0.17790(16) 0.0392(7) Uani 1 1 d . . .
N4A N 0.8468(5) 0.7555(4) 0.0214(2) 0.0809(17) Uani 1 1 d . . .
N5A N 0.5849(3) 0.9722(2) 0.41614(15) 0.0418(8) Uani 1 1 d . . .
N6A N 0.4203(3) 1.06209(18) 0.36717(14) 0.0332(7) Uani 1 1 d . . .
N7A N 0.8330(5) 1.1716(5) 0.4393(2) 0.101(2) Uani 1 1 d . . .
N8A N 0.7687(7) 1.1163(4) 0.2772(3) 0.0908(18) Uani 1 1 d . . .
C1A C 0.6158(3) 0.8503(2) 0.25498(16) 0.0289(7) Uani 1 1 d . . .
C2A C 0.6019(3) 0.9044(2) 0.21134(16) 0.0282(7) Uani 1 1 d . . .
C3A C 0.4800(4) 0.9413(2) 0.20839(16) 0.0294(7) Uani 1 1 d . . .
C4A C 0.6773(4) 0.7729(2) 0.2352(2) 0.0388(9) Uani 1 1 d . . .
C5A C 0.6927(4) 0.9134(2) 0.16869(17) 0.0335(8) Uani 1 1 d . . .
C6A C 0.6630(5) 0.9511(3) 0.1129(2) 0.0522(11) Uani 1 1 d . . .
C7A C 0.9204(5) 0.8936(3) 0.1373(2) 0.0540(12) Uani 1 1 d . . .
C8A C 0.9792(5) 0.8125(3) 0.1219(2) 0.0585(13) Uani 1 1 d . . .
C9A C 0.8914(4) 0.7510(3) 0.0832(2) 0.0499(11) Uani 1 1 d . . .
C10A C 0.8576(4) 0.6907(3) 0.10927(19) 0.0427(10) Uani 1 1 d . . .
C11A C 0.7820(5) 0.6353(3) 0.0754(3) 0.0582(13) Uani 1 1 d . . .
C12A C 0.7334(5) 0.6337(3) 0.0128(3) 0.0586(13) Uani 1 1 d . . .
C13A C 0.7682(6) 0.6942(4) -0.0139(2) 0.0642(14) Uani 1 1 d . . .
C14A C 0.6510(4) 1.0356(3) 0.44256(18) 0.0478(11) Uani 1 1 d . . .
C15A C 0.6214(4) 1.1096(3) 0.42499(18) 0.0419(9) Uani 1 1 d . . .
C16A C 0.4946(4) 1.1186(2) 0.39905(17) 0.0368(8) Uani 1 1 d . . .
C17A C 0.7458(5) 1.0359(4) 0.4998(2) 0.0620(14) Uani 1 1 d . . .
C18A C 0.7055(5) 1.1765(4) 0.4373(2) 0.0622(14) Uani 1 1 d . . .
C19A C 0.6550(7) 1.2600(4) 0.4458(4) 0.090(2) Uani 1 1 d . . .
C20A C 0.9142(9) 1.1327(9) 0.4139(4) 0.181(7) Uani 1 1 d . . .
C21A C 0.9667(6) 1.1527(4) 0.3536(3) 0.081(2) Uani 1 1 d . . .
C22A C 0.8603(6) 1.1712(4) 0.3084(3) 0.0627(14) Uani 1 1 d . . .
C23A C 0.8622(6) 1.2455(3) 0.2996(3) 0.0641(14) Uani 1 1 d . . .
C24A C 0.7718(8) 1.2645(4) 0.2599(3) 0.085(2) Uani 1 1 d . . .
C25A C 0.6754(7) 1.2145(4) 0.2284(3) 0.0781(18) Uani 1 1 d . . .
C26A C 0.6730(7) 1.1390(4) 0.2379(3) 0.0781(18) Uani 1 1 d . . .
C27A C 0.5539(4) 0.8038(2) 0.3456(2) 0.0427(9) Uani 1 1 d . . .
C28A C 0.5077(5) 0.8363(3) 0.4087(2) 0.0553(13) Uani 1 1 d . . .
C29A C 0.5957(5) 0.9023(3) 0.4451(2) 0.0543(13) Uani 1 1 d . . .
C30A C 0.2879(4) 1.0812(2) 0.34803(19) 0.0387(9) Uani 1 1 d . . .
C31A C 0.2659(4) 1.0707(2) 0.27692(19) 0.0379(8) Uani 1 1 d . . .
C32A C 0.2796(4) 0.9863(2) 0.24416(18) 0.0362(8) Uani 1 1 d . . .
H1A H 0.4481 0.9526 0.1696 0.035 Uiso 1 1 calc R . .
H2A H 0.7647 0.7816 0.2247 0.058 Uiso 1 1 calc R . .
H3A H 0.6792 0.7444 0.2695 0.058 Uiso 1 1 calc R . .
H4A H 0.6279 0.7426 0.1986 0.058 Uiso 1 1 calc R . .
H5A H 0.7394 0.9520 0.0899 0.078 Uiso 1 1 calc R . .
H6A H 0.5942 0.9215 0.0853 0.078 Uiso 1 1 calc R . .
H7A H 0.6362 1.0044 0.1272 0.078 Uiso 1 1 calc R . .
H8A H 0.8313 0.8732 0.2121 0.047 Uiso 1 1 calc R . .
H9A H 0.9865 0.9322 0.1589 0.065 Uiso 1 1 calc R . .
H10A H 0.8885 0.9095 0.0981 0.065 Uiso 1 1 calc R . .
H11A H 1.0565 0.8167 0.0994 0.070 Uiso 1 1 calc R . .
H12A H 1.0062 0.7962 0.1615 0.070 Uiso 1 1 calc R . .
H13A H 0.8876 0.6884 0.1508 0.051 Uiso 1 1 calc R . .
H14A H 0.7582 0.5934 0.0941 0.070 Uiso 1 1 calc R . .
H15A H 0.6791 0.5924 -0.0096 0.070 Uiso 1 1 calc R . .
H16A H 0.7397 0.6950 -0.0559 0.077 Uiso 1 1 calc R . .
H17A H 0.4621 1.1694 0.4055 0.044 Uiso 1 1 calc R . .
H18A H 0.8284 1.0579 0.4927 0.093 Uiso 1 1 calc R . .
H19A H 0.7566 0.9827 0.5061 0.093 Uiso 1 1 calc R . .
H20A H 0.7128 1.0674 0.5369 0.093 Uiso 1 1 calc R . .
H21A H 0.7273 1.2974 0.4537 0.135 Uiso 1 1 calc R . .
H22A H 0.6018 1.2694 0.4812 0.135 Uiso 1 1 calc R . .
H23A H 0.6042 1.2660 0.4077 0.135 Uiso 1 1 calc R . .
H24A H 0.8685 1.2088 0.4687 0.121 Uiso 1 1 calc R . .
H25A H 0.9878 1.1339 0.4451 0.217 Uiso 1 1 calc R . .
H26A H 0.8806 1.0784 0.4031 0.217 Uiso 1 1 calc R . .
H27A H 1.0142 1.1081 0.3326 0.097 Uiso 1 1 calc R . .
H28A H 1.0270 1.1978 0.3656 0.097 Uiso 1 1 calc R . .
H29A H 0.9254 1.2823 0.3209 0.077 Uiso 1 1 calc R . .
H30A H 0.7737 1.3160 0.2527 0.102 Uiso 1 1 calc R . .
H31A H 0.6126 1.2314 0.2011 0.094 Uiso 1 1 calc R . .
H32A H 0.6070 1.1034 0.2178 0.094 Uiso 1 1 calc R . .
H33A H 0.6400 0.7828 0.3512 0.051 Uiso 1 1 calc R . .
H34A H 0.4958 0.7607 0.3237 0.051 Uiso 1 1 calc R . .
H35A H 0.5034 0.7944 0.4329 0.066 Uiso 1 1 calc R . .
H36A H 0.4205 0.8557 0.4031 0.066 Uiso 1 1 calc R . .
H37A H 0.6850 0.8853 0.4455 0.065 Uiso 1 1 calc R . .
H38A H 0.5726 0.9156 0.4888 0.065 Uiso 1 1 calc R . .
H39A H 0.2718 1.1355 0.3674 0.046 Uiso 1 1 calc R . .
H40A H 0.2268 1.0471 0.3632 0.046 Uiso 1 1 calc R . .
H41A H 0.3282 1.1040 0.2617 0.045 Uiso 1 1 calc R . .
H42A H 0.1793 1.0877 0.2660 0.045 Uiso 1 1 calc R . .
H43A H 0.2595 0.9815 0.1987 0.043 Uiso 1 1 calc R . .
H44A H 0.2180 0.9528 0.2595 0.043 Uiso 1 1 calc R . .
Ni1B Ni -0.06556(5) 0.58544(2) 0.80153(2) 0.03013(14) Uani 1 1 d . . .
N1B N -0.0037(3) 0.48411(17) 0.77522(14) 0.0331(7) Uani 1 1 d . . .
N2B N -0.1077(3) 0.58798(18) 0.71643(14) 0.0364(7) Uani 1 1 d . . .
N3B N 0.3072(4) 0.4994(2) 0.67255(17) 0.0469(9) Uani 1 1 d . . .
N4B N 0.6792(6) 0.4450(3) 0.5942(2) 0.0770(14) Uani 1 1 d . . .
N5B N -0.0079(3) 0.58512(17) 0.88649(13) 0.0292(6) Uani 1 1 d . . .
N6B N -0.1181(3) 0.68869(18) 0.82725(14) 0.0339(7) Uani 1 1 d . . .
N7B N 0.2761(4) 0.7551(2) 0.95018(19) 0.0483(9) Uani 1 1 d . . .
N8B N 0.3418(5) 0.7955(3) 1.1174(3) 0.0667(12) Uani 1 1 d . . .
C1B C 0.0736(4) 0.4678(2) 0.73014(17) 0.0342(8) Uani 1 1 d . . .
C2B C 0.0871(4) 0.5229(2) 0.68766(18) 0.0368(8) Uani 1 1 d . . .
C3B C -0.0239(4) 0.5680(2) 0.67651(18) 0.0390(9) Uani 1 1 d . . .
C4B C 0.1320(5) 0.3880(2) 0.7157(2) 0.0438(10) Uani 1 1 d . . .
C5B C 0.1955(5) 0.5251(2) 0.65326(19) 0.0410(9) Uani 1 1 d . . .
C6B C 0.1896(6) 0.5599(3) 0.5945(2) 0.0570(12) Uani 1 1 d . . .
C7B C 0.4248(5) 0.4878(3) 0.6409(2) 0.0491(10) Uani 1 1 d . . .
C8B C 0.4969(6) 0.4239(3) 0.6612(3) 0.0617(13) Uani 1 1 d . . .
C9B C 0.6271(5) 0.4042(3) 0.6357(2) 0.0498(11) Uani 1 1 d . . .
C10B C 0.6858(5) 0.3451(3) 0.6564(2) 0.0495(11) Uani 1 1 d . . .
C11B C 0.7977(6) 0.3245(4) 0.6365(3) 0.0766(17) Uani 1 1 d . . .
C12B C 0.8608(6) 0.3610(4) 0.5962(3) 0.0729(17) Uani 1 1 d . . .
C13B C 0.8013(6) 0.4224(4) 0.5752(2) 0.0649(15) Uani 1 1 d . . .
C14B C 0.0593(4) 0.6426(2) 0.92206(17) 0.0313(7) Uani 1 1 d . . .
C15B C 0.0657(4) 0.7190(2) 0.90335(17) 0.0328(8) Uani 1 1 d . . .
C16B C -0.0422(4) 0.7388(2) 0.86539(18) 0.0346(8) Uani 1 1 d . . .
C17B C 0.1112(4) 0.6347(2) 0.98687(18) 0.0383(8) Uani 1 1 d . . .
C18B C 0.1635(4) 0.7759(2) 0.92854(19) 0.0398(9) Uani 1 1 d . . .
C19B C 0.1459(6) 0.8626(3) 0.9299(3) 0.0650(15) Uani 1 1 d . . .
C20B C 0.3829(5) 0.8070(3) 0.9844(3) 0.0673(15) Uani 1 1 d . . .
C21B C 0.4678(6) 0.7633(4) 1.0242(3) 0.083(2) Uani 1 1 d . . .
C22B C 0.4092(5) 0.7426(3) 1.0816(3) 0.0643(14) Uani 1 1 d . . .
C23B C 0.4356(6) 0.6697(4) 1.0983(5) 0.099(3) Uani 1 1 d . . .
C24B C 0.3943(7) 0.6594(5) 1.1561(5) 0.095(3) Uani 1 1 d . . .
C25B C 0.3301(8) 0.7142(6) 1.1896(4) 0.098(2) Uani 1 1 d . . .
C26B C 0.3028(7) 0.7795(4) 1.1694(3) 0.082(2) Uani 1 1 d . . .
C27B C -0.0416(5) 0.4220(2) 0.80785(18) 0.0412(9) Uani 1 1 d . . .
C28B C -0.1149(4) 0.4550(2) 0.8636(2) 0.0421(9) Uani 1 1 d . . .
C29B C -0.0353(4) 0.5146(2) 0.91144(17) 0.0356(8) Uani 1 1 d . . .
C30B C -0.2362(4) 0.7175(2) 0.7985(2) 0.0428(9) Uani 1 1 d . . .
C31B C -0.2339(5) 0.7082(3) 0.7280(2) 0.0523(11) Uani 1 1 d . . .
C32B C -0.2273(5) 0.6236(3) 0.6953(2) 0.0464(10) Uani 1 1 d . . .
H1B H -0.0355 0.5837 0.6375 0.047 Uiso 1 1 calc R . .
H2B H 0.2244 0.3941 0.7141 0.066 Uiso 1 1 calc R . .
H3B H 0.1147 0.3593 0.7485 0.066 Uiso 1 1 calc R . .
H4B H 0.0945 0.3593 0.6754 0.066 Uiso 1 1 calc R . .
H5B H 0.2731 0.5563 0.5772 0.085 Uiso 1 1 calc R . .
H6B H 0.1252 0.5312 0.5636 0.085 Uiso 1 1 calc R . .
H7B H 0.1666 0.6144 0.6051 0.085 Uiso 1 1 calc R . .
H8B H 0.3105 0.4877 0.7098 0.056 Uiso 1 1 calc R . .
H9B H 0.4779 0.5363 0.6507 0.059 Uiso 1 1 calc R . .
H10B H 0.4040 0.4749 0.5951 0.059 Uiso 1 1 calc R . .
H11B H 0.5102 0.4367 0.7073 0.074 Uiso 1 1 calc R . .
H12B H 0.4419 0.3763 0.6502 0.074 Uiso 1 1 calc R . .
H13B H 0.6472 0.3191 0.6847 0.059 Uiso 1 1 calc R . .
H14B H 0.8376 0.2823 0.6505 0.092 Uiso 1 1 calc R . .
H15B H 0.9419 0.3446 0.5833 0.088 Uiso 1 1 calc R . .
H16B H 0.8426 0.4492 0.5481 0.078 Uiso 1 1 calc R . .
H17B H -0.0592 0.7922 0.8684 0.042 Uiso 1 1 calc R . .
H18B H 0.2022 0.6494 0.9928 0.057 Uiso 1 1 calc R . .
H19B H 0.0999 0.5807 0.9916 0.057 Uiso 1 1 calc R . .
H20B H 0.0652 0.6687 1.0182 0.057 Uiso 1 1 calc R . .
H21B H 0.2237 0.8918 0.9490 0.097 Uiso 1 1 calc R . .
H22B H 0.0739 0.8805 0.9543 0.097 Uiso 1 1 calc R . .
H23B H 0.1290 0.8710 0.8871 0.097 Uiso 1 1 calc R . .
H24B H 0.2894 0.7050 0.9436 0.058 Uiso 1 1 calc R . .
H25B H 0.4340 0.8262 0.9541 0.081 Uiso 1 1 calc R . .
H26B H 0.3476 0.8524 1.0114 0.081 Uiso 1 1 calc R . .
H27B H 0.5468 0.7950 1.0389 0.100 Uiso 1 1 calc R . .
H28B H 0.4926 0.7146 0.9974 0.100 Uiso 1 1 calc R . .
H29B H 0.4784 0.6304 1.0722 0.119 Uiso 1 1 calc R . .
H30B H 0.4126 0.6131 1.1708 0.113 Uiso 1 1 calc R . .
H31B H 0.3029 0.7072 1.2286 0.117 Uiso 1 1 calc R . .
H32B H 0.2526 0.8163 1.1938 0.098 Uiso 1 1 calc R . .
H33B H 0.0356 0.3967 0.8220 0.049 Uiso 1 1 calc R . .
H34B H -0.0954 0.3822 0.7786 0.049 Uiso 1 1 calc R . .
H35B H -0.1422 0.4122 0.8835 0.051 Uiso 1 1 calc R . .
H36B H -0.1926 0.4796 0.8491 0.051 Uiso 1 1 calc R . .
H38B H -0.0818 0.5290 0.9495 0.043 Uiso 1 1 calc R . .
H37B H 0.0460 0.4915 0.9231 0.043 Uiso 1 1 calc R . .
H39B H -0.2452 0.7730 0.8172 0.051 Uiso 1 1 calc R . .
H40B H -0.3112 0.6885 0.8080 0.051 Uiso 1 1 calc R . .
H41B H -0.1592 0.7376 0.7186 0.063 Uiso 1 1 calc R . .
H42B H -0.3117 0.7306 0.7113 0.063 Uiso 1 1 calc R . .
H43B H -0.2304 0.6205 0.6496 0.056 Uiso 1 1 calc R . .
H44B H -0.3022 0.5941 0.7044 0.056 Uiso 1 1 calc R . .
P1 P 0.99744(15) 0.89020(11) 0.35134(7) 0.0701(4) Uani 1 1 d . . .
F1 F 0.9816(5) 0.8219(4) 0.2938(3) 0.168(3) Uani 1 1 d . . .
F2 F 0.8483(4) 0.9041(3) 0.3463(2) 0.1200(17) Uani 1 1 d . . .
F3 F 0.9898(8) 0.8457(6) 0.4016(4) 0.232(5) Uani 1 1 d . . .
F4 F 1.0176(6) 0.9688(4) 0.4032(3) 0.152(2) Uani 1 1 d . . .
F5 F 1.0017(5) 0.9474(4) 0.2998(2) 0.131(2) Uani 1 1 d . . .
F6 F 1.1490(4) 0.8825(3) 0.3528(2) 0.1109(15) Uani 1 1 d . . .
P2 P 0.2273(3) 0.32084(10) 0.48906(7) 0.0964(8) Uani 1 1 d . . .
F7 F 0.2011(13) 0.2388(3) 0.4984(3) 0.250(6) Uani 1 1 d . . .
F8 F 0.2638(10) 0.2824(3) 0.4212(2) 0.201(4) Uani 1 1 d . . .
F9 F 0.0999(10) 0.3335(7) 0.4587(4) 0.265(6) Uani 1 1 d . . .
F10 F 0.1960(5) 0.3601(3) 0.55657(18) 0.1108(15) Uani 1 1 d . . .
F11 F 0.3753(9) 0.3132(5) 0.5181(4) 0.202(4) Uani 1 1 d . . .
F12 F 0.2775(10) 0.4027(3) 0.4784(3) 0.196(4) Uani 1 1 d . . .
P3 P 0.56260(13) 0.43349(8) 0.14938(6) 0.0538(3) Uani 1 1 d . . .
F13 F 0.4346(6) 0.4628(3) 0.1385(6) 0.251(6) Uani 1 1 d . . .
F14 F 0.5067(4) 0.3476(2) 0.1179(2) 0.1051(14) Uani 1 1 d . . .
F15 F 0.5309(8) 0.4152(4) 0.2136(2) 0.180(4) Uani 1 1 d . . .
F16 F 0.6967(6) 0.3994(4) 0.1661(5) 0.198(4) Uani 1 1 d . . .
F17 F 0.6208(4) 0.51651(19) 0.18381(18) 0.0804(10) Uani 1 1 d . . .
F18 F 0.6143(9) 0.4391(5) 0.0884(3) 0.217(5) Uani 1 1 d . . .
F19 F 0.2551(5) -0.02658(18) 0.08222(15) 0.1048(16) Uani 1 1 d . . .
P4 P 0.27579(14) 0.06225(7) 0.07541(5) 0.0514(3) Uani 1 1 d . . .
F20 F 0.1706(3) 0.08722(17) 0.12483(14) 0.0664(8) Uani 1 1 d . . .
F21 F 0.3840(4) 0.0748(2) 0.13396(15) 0.0800(10) Uani 1 1 d . . .
F22 F 0.2966(4) 0.15073(19) 0.06992(16) 0.0770(10) Uani 1 1 d . . .
F23 F 0.3832(5) 0.0374(3) 0.02823(18) 0.1213(19) Uani 1 1 d . . .
F24 F 0.1682(4) 0.0512(2) 0.01850(15) 0.0821(11) Uani 1 1 d . . .
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
N2A Ni1A N6A 91.55(13) . . ?
N2A Ni1A N5A 172.31(15) . . ?
N6A Ni1A N5A 88.77(14) . . ?
N2A Ni1A N1A 88.13(13) . . ?
N6A Ni1A N1A 178.70(14) . . ?
N5A Ni1A N1A 91.37(14) . . ?
C1A N1A C27A 119.2(3) . . ?
C1A N1A Ni1A 122.3(2) . . ?
C27A N1A Ni1A 118.4(2) . . ?
C3A N2A C32A 117.9(3) . . ?
C3A N2A Ni1A 119.3(3) . . ?
C32A N2A Ni1A 122.5(2) . . ?
C5A N3A C7A 128.1(4) . . ?
C13A N4A C9A 118.7(5) . . ?
C14A N5A C29A 119.0(4) . . ?
C14A N5A Ni1A 122.2(3) . . ?
C29A N5A Ni1A 118.5(3) . . ?
C16A N6A C30A 117.5(3) . . ?
C16A N6A Ni1A 120.1(3) . . ?
C30A N6A Ni1A 121.8(3) . . ?
C20A N7A C18A 140.3(9) . . ?
C26A N8A C22A 119.0(6) . . ?
N1A C1A C2A 119.4(3) . . ?
N1A C1A C4A 119.9(3) . . ?
C2A C1A C4A 120.0(3) . . ?
C5A C2A C3A 120.3(3) . . ?
C5A C2A C1A 123.5(3) . . ?
C3A C2A C1A 115.7(3) . . ?
N2A C3A C2A 123.7(3) . . ?
N3A C5A C2A 120.4(3) . . ?
N3A C5A C6A 116.6(3) . . ?
C2A C5A C6A 122.9(4) . . ?
N3A C7A C8A 109.9(4) . . ?
C9A C8A C7A 114.4(4) . . ?
C10A C9A N4A 121.6(5) . . ?
C10A C9A C8A 117.4(4) . . ?
N4A C9A C8A 121.0(5) . . ?
C11A C10A C9A 118.2(4) . . ?
C10A C11A C12A 124.6(5) . . ?
C13A C12A C11A 117.3(6) . . ?
C12A C13A N4A 119.6(5) . . ?
N5A C14A C15A 120.5(4) . . ?
N5A C14A C17A 120.4(5) . . ?
C15A C14A C17A 118.3(4) . . ?
C18A C15A C16A 117.2(4) . . ?
C18A C15A C14A 124.8(4) . . ?
C16A C15A C14A 117.7(4) . . ?
N6A C16A C15A 124.9(4) . . ?
N7A C18A C15A 122.8(6) . . ?
N7A C18A C19A 115.1(6) . . ?
C15A C18A C19A 122.0(5) . . ?
N7A C20A C21A 119.7(9) . . ?
C22A C21A C20A 112.0(5) . . ?
C23A C22A N8A 122.1(6) . . ?
C23A C22A C21A 114.8(6) . . ?
N8A C22A C21A 123.1(6) . . ?
C24A C23A C22A 117.2(6) . . ?
C23A C24A C25A 124.5(6) . . ?
C24A C25A C26A 118.2(6) . . ?
C25A C26A N8A 118.9(7) . . ?
N1A C27A C28A 110.9(3) . . ?
C27A C28A C29A 111.5(4) . . ?
N5A C29A C28A 110.7(4) . . ?
N6A C30A C31A 111.4(3) . . ?
C32A C31A C30A 112.1(3) . . ?
N2A C32A C31A 111.0(3) . . ?
N2B Ni1B N6B 91.81(13) . . ?
N2B Ni1B N1B 88.07(13) . . ?
N6B Ni1B N1B 176.83(14) . . ?
N2B Ni1B N5B 175.00(15) . . ?
N6B Ni1B N5B 88.77(13) . . ?
N1B Ni1B N5B 91.08(13) . . ?
C1B N1B C27B 119.1(3) . . ?
C1B N1B Ni1B 122.3(2) . . ?
C27B N1B Ni1B 118.6(3) . . ?
C3B N2B C32B 118.3(3) . . ?
C3B N2B Ni1B 119.2(3) . . ?
C32B N2B Ni1B 121.8(3) . . ?
C5B N3B C7B 129.5(4) . . ?
C9B N4B C13B 116.3(5) . . ?
C14B N5B C29B 119.1(3) . . ?
C14B N5B Ni1B 122.9(2) . . ?
C29B N5B Ni1B 117.9(2) . . ?
C16B N6B C30B 118.2(3) . . ?
C16B N6B Ni1B 119.6(3) . . ?
C30B N6B Ni1B 121.6(3) . . ?
C18B N7B C20B 127.4(4) . . ?
C26B N8B C22B 118.5(6) . . ?
N1B C1B C2B 119.1(3) . . ?
N1B C1B C4B 120.1(3) . . ?
C2B C1B C4B 120.1(3) . . ?
C5B C2B C3B 120.8(4) . . ?
C5B C2B C1B 122.3(4) . . ?
C3B C2B C1B 116.4(4) . . ?
N2B C3B C2B 124.1(4) . . ?
N3B C5B C2B 120.9(4) . . ?
N3B C5B C6B 118.0(4) . . ?
C2B C5B C6B 121.1(4) . . ?
N3B C7B C8B 110.1(4) . . ?
C7B C8B C9B 118.8(4) . . ?
C10B C9B N4B 123.4(5) . . ?
C10B C9B C8B 114.9(4) . . ?
N4B C9B C8B 121.7(5) . . ?
C11B C10B C9B 118.6(5) . . ?
C10B C11B C12B 123.8(6) . . ?
C11B C12B C13B 117.9(6) . . ?
C12B C13B N4B 120.0(5) . . ?
N5B C14B C15B 119.8(3) . . ?
N5B C14B C17B 119.6(3) . . ?
C15B C14B C17B 119.8(3) . . ?
C18B C15B C16B 120.0(3) . . ?
C18B C15B C14B 122.4(4) . . ?
C16B C15B C14B 117.0(3) . . ?
N6B C16B C15B 124.9(3) . . ?
N7B C18B C15B 120.6(4) . . ?
N7B C18B C19B 117.1(4) . . ?
C15B C18B C19B 122.3(4) . . ?
N7B C20B C21B 110.3(5) . . ?
C20B C21B C22B 116.1(5) . . ?
N8B C22B C23B 121.0(7) . . ?
N8B C22B C21B 119.5(6) . . ?
C23B C22B C21B 119.3(6) . . ?
C24B C23B C22B 116.1(7) . . ?
C25B C24B C23B 119.8(8) . . ?
C24B C25B C26B 120.8(9) . . ?
N8B C26B C25B 123.6(8) . . ?
N1B C27B C28B 110.7(3) . . ?
C27B C28B C29B 112.0(4) . . ?
N5B C29B C28B 111.2(3) . . ?
N6B C30B C31B 111.9(4) . . ?
C32B C31B C30B 112.4(4) . . ?
N2B C32B C31B 111.4(4) . . ?
F3 P1 F1 99.1(5) . . ?
F3 P1 F2 93.5(4) . . ?
F1 P1 F2 90.8(3) . . ?
F3 P1 F6 91.6(4) . . ?
F1 P1 F6 89.8(3) . . ?
F2 P1 F6 174.7(3) . . ?
F3 P1 F4 89.5(5) . . ?
F1 P1 F4 171.3(4) . . ?
F2 P1 F4 89.5(3) . . ?
F6 P1 F4 89.1(3) . . ?
F3 P1 F5 174.5(5) . . ?
F1 P1 F5 86.0(4) . . ?
F2 P1 F5 84.2(3) . . ?
F6 P1 F5 90.6(3) . . ?
F4 P1 F5 85.5(4) . . ?
F9 P2 F7 97.8(7) . . ?
F9 P2 F10 95.4(4) . . ?
F7 P2 F10 94.3(4) . . ?
F9 P2 F8 86.2(5) . . ?
F7 P2 F8 86.7(4) . . ?
F10 P2 F8 178.0(5) . . ?
F9 P2 F12 90.1(6) . . ?
F7 P2 F12 170.9(6) . . ?
F10 P2 F12 89.4(3) . . ?
F8 P2 F12 89.3(3) . . ?
F9 P2 F11 173.7(6) . . ?
F7 P2 F11 87.7(5) . . ?
F10 P2 F11 87.4(3) . . ?
F8 P2 F11 90.9(4) . . ?
F12 P2 F11 84.2(5) . . ?
F13 P3 F18 99.2(6) . . ?
F13 P3 F15 91.9(6) . . ?
F18 P3 F15 168.1(6) . . ?
F13 P3 F16 175.1(6) . . ?
F18 P3 F16 85.6(6) . . ?
F15 P3 F16 83.2(5) . . ?
F13 P3 F17 93.6(3) . . ?
F18 P3 F17 93.5(3) . . ?
F15 P3 F17 90.0(2) . . ?
F16 P3 F17 87.2(3) . . ?
F13 P3 F14 88.3(3) . . ?
F18 P3 F14 88.7(3) . . ?
F15 P3 F14 87.3(3) . . ?
F16 P3 F14 90.7(3) . . ?
F17 P3 F14 176.8(3) . . ?
F23 P4 F22 90.1(2) . . ?
F23 P4 F24 90.8(2) . . ?
F22 P4 F24 89.72(19) . . ?
F23 P4 F20 178.2(2) . . ?
F22 P4 F20 90.25(19) . . ?
F24 P4 F20 91.0(2) . . ?
F23 P4 F19 90.6(3) . . ?
F22 P4 F19 179.03(19) . . ?
F24 P4 F19 91.0(2) . . ?
F20 P4 F19 89.1(2) . . ?
F23 P4 F21 90.0(2) . . ?
F22 P4 F21 89.7(2) . . ?
F24 P4 F21 179.0(2) . . ?
F20 P4 F21 88.23(19) . . ?
F19 P4 F21 89.6(2) . . ?
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
Ni1A N1A 1.890(3) . ?
Ni1A N2A 1.879(3) . ?
Ni1A N5A 1.889(3) . ?
Ni1A N6A 1.886(3) . ?
N1A C1A 1.299(4) . ?
N1A C27A 1.476(5) . ?
N2A C3A 1.289(4) . ?
N2A C32A 1.476(5) . ?
N3A C5A 1.331(5) . ?
N3A C7A 1.476(5) . ?
N4A C9A 1.402(6) . ?
N4A C13A 1.399(9) . ?
N5A C14A 1.301(6) . ?
N5A C29A 1.476(6) . ?
N6A C16A 1.294(5) . ?
N6A C30A 1.471(5) . ?
N7A C18A 1.329(7) . ?
N7A C20A 1.191(10) . ?
N8A C22A 1.380(9) . ?
N8A C26A 1.377(9) . ?
C1A C2A 1.461(5) . ?
C1A C4A 1.501(5) . ?
C2A C3A 1.434(5) . ?
C2A C5A 1.399(5) . ?
C5A C6A 1.502(6) . ?
C7A C8A 1.534(7) . ?
C8A C9A 1.481(8) . ?
C9A C10A 1.340(7) . ?
C10A C11A 1.306(7) . ?
C11A C12A 1.409(8) . ?
C12A C13A 1.353(8) . ?
C14A C15A 1.444(7) . ?
C14A C17A 1.527(6) . ?
C15A C16A 1.419(6) . ?
C15A C18A 1.416(7) . ?
C18A C19A 1.536(9) . ?
C20A C21A 1.552(9) . ?
C21A C22A 1.506(9) . ?
C22A C23A 1.343(8) . ?
C23A C24A 1.319(9) . ?
C24A C25A 1.367(9) . ?
C25A C26A 1.368(9) . ?
C27A C28A 1.491(6) . ?
C28A C29A 1.514(8) . ?
C30A C31A 1.517(6) . ?
C31A C32A 1.514(5) . ?
Ni1B N1B 1.883(3) . ?
Ni1B N2B 1.874(3) . ?
Ni1B N5B 1.896(3) . ?
Ni1B N6B 1.877(3) . ?
N1B C1B 1.303(5) . ?
N1B C27B 1.467(5) . ?
N2B C3B 1.279(5) . ?
N2B C32B 1.481(5) . ?
N3B C5B 1.320(6) . ?
N3B C7B 1.446(6) . ?
N4B C9B 1.386(7) . ?
N4B C13B 1.404(8) . ?
N5B C14B 1.297(5) . ?
N5B C29B 1.468(5) . ?
N6B C16B 1.292(5) . ?
N6B C30B 1.475(5) . ?
N7B C18B 1.312(6) . ?
N7B C20B 1.480(6) . ?
N8B C22B 1.328(7) . ?
N8B C26B 1.304(8) . ?
C1B C2B 1.466(5) . ?
C1B C4B 1.512(5) . ?
C2B C3B 1.438(6) . ?
C2B C5B 1.403(6) . ?
C5B C6B 1.511(6) . ?
C7B C8B 1.471(7) . ?
C8B C9B 1.520(7) . ?
C9B C10B 1.338(7) . ?
C10B C11B 1.304(8) . ?
C11B C12B 1.375(9) . ?
C12B C13B 1.379(9) . ?
C14B C15B 1.467(5) . ?
C14B C17B 1.501(5) . ?
C15B C16B 1.430(5) . ?
C15B C18B 1.411(5) . ?
C18B C19B 1.519(6) . ?
C20B C21B 1.506(9) . ?
C21B C22B 1.527(10) . ?
C22B C23B 1.412(10) . ?
C23B C24B 1.398(12) . ?
C24B C25B 1.306(12) . ?
C25B C26B 1.323(10) . ?
C27B C28B 1.501(6) . ?
C28B C29B 1.505(5) . ?
C30B C31B 1.510(6) . ?
C31B C32B 1.508(6) . ?
P1 F1 1.543(5) . ?
P1 F2 1.574(5) . ?
P1 F3 1.462(6) . ?
P1 F4 1.593(6) . ?
P1 F5 1.638(5) . ?
P1 F6 1.584(5) . ?
P2 F7 1.506(6) . ?
P2 F8 1.571(5) . ?
P2 F9 1.475(8) . ?
P2 F10 1.550(4) . ?
P2 F11 1.638(9) . ?
P2 F12 1.575(6) . ?
P3 F13 1.453(5) . ?
P3 F14 1.598(4) . ?
P3 F15 1.547(5) . ?
P3 F16 1.571(6) . ?
P3 F17 1.581(3) . ?
P3 F18 1.484(5) . ?
P4 F19 1.595(3) . ?
P4 F20 1.595(3) . ?
P4 F21 1.612(4) . ?
P4 F23 1.580(4) . ?
P4 F22 1.581(3) . ?
P4 F24 1.584(4) . ?
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
N6A Ni1A N2A C3A 131.7(3) . . . . ?
N5A Ni1A N2A C3A 39.4(12) . . . . ?
N1A Ni1A N2A C3A -47.0(3) . . . . ?
N6A Ni1A N2A C32A -41.3(3) . . . . ?
N5A Ni1A N2A C32A -133.6(10) . . . . ?
N1A Ni1A N2A C32A 140.0(3) . . . . ?
N2A Ni1A N1A C1A 46.6(3) . . . . ?
N6A Ni1A N1A C1A -30(6) . . . . ?
N5A Ni1A N1A C1A -125.7(3) . . . . ?
N2A Ni1A N1A C27A -135.8(3) . . . . ?
N6A Ni1A N1A C27A 148(6) . . . . ?
N5A Ni1A N1A C27A 51.8(3) . . . . ?
N2A Ni1A N5A C14A 45.6(12) . . . . ?
N6A Ni1A N5A C14A -46.9(3) . . . . ?
N1A Ni1A N5A C14A 131.8(3) . . . . ?
N2A Ni1A N5A C29A -128.3(10) . . . . ?
N6A Ni1A N5A C29A 139.2(3) . . . . ?
N1A Ni1A N5A C29A -42.1(3) . . . . ?
N2A Ni1A N6A C16A -130.3(3) . . . . ?
N5A Ni1A N6A C16A 42.0(3) . . . . ?
N1A Ni1A N6A C16A -54(6) . . . . ?
N2A Ni1A N6A C30A 41.3(3) . . . . ?
N5A Ni1A N6A C30A -146.4(3) . . . . ?
N1A Ni1A N6A C30A 117(6) . . . . ?
C32A N2A C3A C2A -170.8(3) . . . . ?
Ni1A N2A C3A C2A 15.9(5) . . . . ?
N2A C3A C2A C5A -154.6(3) . . . . ?
N2A C3A C2A C1A 33.1(5) . . . . ?
C27A N1A C1A C2A 169.3(3) . . . . ?
Ni1A N1A C1A C2A -13.2(5) . . . . ?
C27A N1A C1A C4A -1.3(5) . . . . ?
Ni1A N1A C1A C4A 176.3(3) . . . . ?
C5A C2A C1A N1A 153.9(3) . . . . ?
C3A C2A C1A N1A -34.1(5) . . . . ?
C5A C2A C1A C4A -35.6(5) . . . . ?
C3A C2A C1A C4A 136.4(3) . . . . ?
C1A N1A C27A C28A 169.4(4) . . . . ?
Ni1A N1A C27A C28A -8.3(5) . . . . ?
N1A C27A C28A C29A -60.1(5) . . . . ?
C14A N5A C29A C28A 177.8(4) . . . . ?
Ni1A N5A C29A C28A -8.1(5) . . . . ?
C27A C28A C29A N5A 69.9(5) . . . . ?
C29A N5A C14A C15A -165.5(4) . . . . ?
Ni1A N5A C14A C15A 20.7(5) . . . . ?
C29A N5A C14A C17A 4.5(6) . . . . ?
Ni1A N5A C14A C17A -169.3(3) . . . . ?
N5A C14A C15A C18A -162.2(4) . . . . ?
C17A C14A C15A C18A 27.6(6) . . . . ?
N5A C14A C15A C16A 24.2(6) . . . . ?
C17A C14A C15A C16A -146.0(4) . . . . ?
C30A N6A C16A C15A 175.3(4) . . . . ?
Ni1A N6A C16A C15A -12.7(5) . . . . ?
C18A C15A C16A N6A 157.0(4) . . . . ?
C14A C15A C16A N6A -28.9(6) . . . . ?
C16A N6A C30A C31A 114.2(4) . . . . ?
Ni1A N6A C30A C31A -57.6(4) . . . . ?
N6A C30A C31A C32A 63.2(4) . . . . ?
C3A N2A C32A C31A -116.0(4) . . . . ?
Ni1A N2A C32A C31A 57.1(4) . . . . ?
C30A C31A C32A N2A -62.6(4) . . . . ?
C7A N3A C5A C2A 177.7(4) . . . . ?
C7A N3A C5A C6A -5.1(6) . . . . ?
C3A C2A C5A N3A 168.1(3) . . . . ?
C1A C2A C5A N3A -20.3(5) . . . . ?
C3A C2A C5A C6A -8.9(6) . . . . ?
C1A C2A C5A C6A 162.7(4) . . . . ?
C5A N3A C7A C8A -126.5(5) . . . . ?
N3A C7A C8A C9A 65.4(5) . . . . ?
C13A N4A C9A C10A -1.8(7) . . . . ?
C13A N4A C9A C8A 177.5(4) . . . . ?
C7A C8A C9A C10A -116.5(4) . . . . ?
C7A C8A C9A N4A 64.2(5) . . . . ?
N4A C9A C10A C11A 0.4(6) . . . . ?
C8A C9A C10A C11A -178.8(4) . . . . ?
C9A C10A C11A C12A 0.5(7) . . . . ?
C10A C11A C12A C13A 0.1(7) . . . . ?
C11A C12A C13A N4A -1.5(7) . . . . ?
C9A N4A C13A C12A 2.3(7) . . . . ?
C20A N7A C18A C15A 37.1(14) . . . . ?
C20A N7A C18A C19A -139.9(12) . . . . ?
C16A C15A C18A N7A -155.1(4) . . . . ?
C14A C15A C18A N7A 31.3(7) . . . . ?
C16A C15A C18A C19A 21.7(7) . . . . ?
C14A C15A C18A C19A -151.9(5) . . . . ?
C18A N7A C20A C21A 87.3(18) . . . . ?
N7A C20A C21A C22A -43.8(15) . . . . ?
C26A N8A C22A C23A -2.8(9) . . . . ?
C26A N8A C22A C21A 178.4(6) . . . . ?
C20A C21A C22A C23A 114.4(8) . . . . ?
C20A C21A C22A N8A -66.7(10) . . . . ?
N8A C22A C23A C24A 0.4(10) . . . . ?
C21A C22A C23A C24A 179.3(6) . . . . ?
C22A C23A C24A C25A 1.5(11) . . . . ?
C23A C24A C25A C26A -1.0(12) . . . . ?
C24A C25A C26A N8A -1.5(10) . . . . ?
C22A N8A C26A C25A 3.3(10) . . . . ?
N6B Ni1B N2B C3B 128.5(3) . . . . ?
N1B Ni1B N2B C3B -48.3(3) . . . . ?
N5B Ni1B N2B C3B 31.9(16) . . . . ?
N6B Ni1B N2B C32B -42.1(3) . . . . ?
N1B Ni1B N2B C32B 141.1(3) . . . . ?
N5B Ni1B N2B C32B -138.6(14) . . . . ?
N2B Ni1B N1B C1B 48.1(3) . . . . ?
N6B Ni1B N1B C1B -40(2) . . . . ?
N5B Ni1B N1B C1B -127.0(3) . . . . ?
N2B Ni1B N1B C27B -133.4(3) . . . . ?
N6B Ni1B N1B C27B 139(2) . . . . ?
N5B Ni1B N1B C27B 51.5(3) . . . . ?
N2B Ni1B N5B C14B 51.1(16) . . . . ?
N6B Ni1B N5B C14B -45.6(3) . . . . ?
N1B Ni1B N5B C14B 131.2(3) . . . . ?
N2B Ni1B N5B C29B -125.6(14) . . . . ?
N6B Ni1B N5B C29B 137.7(3) . . . . ?
N1B Ni1B N5B C29B -45.5(3) . . . . ?
N2B Ni1B N6B C16B -129.9(3) . . . . ?
N1B Ni1B N6B C16B -42(2) . . . . ?
N5B Ni1B N6B C16B 45.2(3) . . . . ?
N2B Ni1B N6B C30B 41.7(3) . . . . ?
N1B Ni1B N6B C30B 129(2) . . . . ?
N5B Ni1B N6B C30B -143.3(3) . . . . ?
C32B N2B C3B C2B -170.7(4) . . . . ?
Ni1B N2B C3B C2B 18.4(5) . . . . ?
N2B C3B C2B C5B -158.2(4) . . . . ?
N2B C3B C2B C1B 29.5(6) . . . . ?
C27B N1B C1B C2B 165.4(3) . . . . ?
Ni1B N1B C1B C2B -16.2(5) . . . . ?
C27B N1B C1B C4B -5.2(5) . . . . ?
Ni1B N1B C1B C4B 173.2(3) . . . . ?
C5B C2B C1B N1B 157.6(4) . . . . ?
C3B C2B C1B N1B -30.2(5) . . . . ?
C5B C2B C1B C4B -31.8(6) . . . . ?
C3B C2B C1B C4B 140.5(4) . . . . ?
C1B N1B C27B C28B 172.1(3) . . . . ?
Ni1B N1B C27B C28B -6.4(4) . . . . ?
N1B C27B C28B C29B -61.2(5) . . . . ?
C14B N5B C29B C28B 179.6(3) . . . . ?
Ni1B N5B C29B C28B -3.6(4) . . . . ?
C27B C28B C29B N5B 67.1(4) . . . . ?
C29B N5B C14B C15B -167.6(3) . . . . ?
Ni1B N5B C14B C15B 15.7(5) . . . . ?
C29B N5B C14B C17B 2.1(5) . . . . ?
Ni1B N5B C14B C17B -174.5(3) . . . . ?
N5B C14B C15B C18B -161.1(4) . . . . ?
C17B C14B C15B C18B 29.2(5) . . . . ?
N5B C14B C15B C16B 28.2(5) . . . . ?
C17B C14B C15B C16B -141.6(4) . . . . ?
C30B N6B C16B C15B 171.1(4) . . . . ?
Ni1B N6B C16B C15B -17.1(5) . . . . ?
C18B C15B C16B N6B 161.1(4) . . . . ?
C14B C15B C16B N6B -27.9(5) . . . . ?
C16B N6B C30B C31B 114.7(4) . . . . ?
Ni1B N6B C30B C31B -56.9(4) . . . . ?
N6B C30B C31B C32B 61.9(5) . . . . ?
C3B N2B C32B C31B -113.3(4) . . . . ?
Ni1B N2B C32B C31B 57.4(5) . . . . ?
C30B C31B C32B N2B -61.8(5) . . . . ?
C7B N3B C5B C2B 171.8(4) . . . . ?
C7B N3B C5B C6B -10.6(6) . . . . ?
C3B C2B C5B N3B 164.1(4) . . . . ?
C1B C2B C5B N3B -24.0(6) . . . . ?
C3B C2B C5B C6B -13.5(6) . . . . ?
C1B C2B C5B C6B 158.4(4) . . . . ?
C5B N3B C7B C8B -150.5(5) . . . . ?
N3B C7B C8B C9B -177.4(4) . . . . ?
C13B N4B C9B C10B -1.4(8) . . . . ?
C13B N4B C9B C8B 178.6(5) . . . . ?
C7B C8B C9B C10B -179.7(5) . . . . ?
C7B C8B C9B N4B 0.4(8) . . . . ?
N4B C9B C10B C11B -0.2(8) . . . . ?
C8B C9B C10B C11B 179.8(5) . . . . ?
C9B C10B C11B C12B 1.3(10) . . . . ?
C10B C11B C12B C13B -0.7(10) . . . . ?
C11B C12B C13B N4B -1.0(9) . . . . ?
C9B N4B C13B C12B 2.0(8) . . . . ?
C20B N7B C18B C15B -172.4(5) . . . . ?
C20B N7B C18B C19B 9.7(7) . . . . ?
C16B C15B C18B N7B -163.6(4) . . . . ?
C14B C15B C18B N7B 25.9(6) . . . . ?
C16B C15B C18B C19B 14.2(6) . . . . ?
C14B C15B C18B C19B -156.3(4) . . . . ?
C18B N7B C20B C21B 155.8(5) . . . . ?
N7B C20B C21B C22B -70.2(6) . . . . ?
C26B N8B C22B C23B 1.7(8) . . . . ?
C26B N8B C22B C21B -173.7(5) . . . . ?
C20B C21B C22B N8B -42.7(7) . . . . ?
C20B C21B C22B C23B 141.9(6) . . . . ?
N8B C22B C23B C24B -4.2(9) . . . . ?
C21B C22B C23B C24B 171.2(5) . . . . ?
C22B C23B C24B C25B 3.1(10) . . . . ?
C23B C24B C25B C26B 0.4(11) . . . . ?
C22B N8B C26B C25B 2.1(9) . . . . ?
C24B C25B C26B N8B -3.3(10) . . . . ?
