#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:59:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179998 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/92/7029225.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_7029225
loop_
_publ_author_name
'Byrne, Joseph P.'
'Kitchen, Jonathan A.'
'Kotova, Oxana'
'Leigh, Vivienne'
'Bell, Alan P.'
'Boland, John J.'
'Albrecht, Martin'
'Gunnlaugsson, Thorfinnur'
_publ_section_title
;
 Synthesis, structural, photophysical and electrochemical studies of
 various d-metal complexes of btp [2,6-bis(1,2,3-triazol-4-yl)pyridine]
 ligands that give rise to the formation of metallo-supramolecular gels.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              196
_journal_page_last               209
_journal_paper_doi               10.1039/c3dt52309h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C56 H51 Cl F6 N15 Ni O9 P'
_chemical_formula_weight         1317.25
_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                108.541(3)
_cell_angle_beta                 91.506(3)
_cell_angle_gamma                115.862(3)
_cell_formula_units_Z            2
_cell_length_a                   14.4083(10)
_cell_length_b                   14.8238(11)
_cell_length_c                   16.2001(12)
_cell_measurement_reflns_used    9659
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      64.509
_cell_measurement_theta_min      3.561
_cell_volume                     2896.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      108(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28333
_diffrn_reflns_theta_full        63.49
_diffrn_reflns_theta_max         63.49
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         8995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0552P)²+3.7647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                8484
_reflns_number_total             8995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52309h.txt
_cod_data_source_block           jpb_ni
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029225
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 0.74161(3) 0.17270(3) 0.41363(3) 0.02482(13) Uani 1 1 d . . .
N1 N 0.70504(19) -0.08782(17) 0.48311(15) 0.0371(5) Uani 1 1 d . . .
N2 N 0.77043(18) 0.01233(17) 0.48713(15) 0.0352(5) Uani 1 1 d . . .
N3 N 0.71140(16) 0.04560(16) 0.45667(13) 0.0295(5) Uani 1 1 d . . .
N4 N 0.58215(16) 0.08008(15) 0.37426(13) 0.0259(4) Uani 1 1 d . . .
N5 N 0.70109(16) 0.25328(16) 0.34719(13) 0.0271(5) Uani 1 1 d . . .
N6 N 0.75227(16) 0.33738(16) 0.32564(14) 0.0287(5) Uani 1 1 d . . .
N7 N 0.67904(16) 0.34744(16) 0.28224(15) 0.0295(5) Uani 1 1 d . . .
O1 O 0.9431(2) -0.3342(3) 0.1818(2) 0.0841(10) Uani 1 1 d . . .
O2 O 1.0878(2) -0.2459(3) 0.2857(3) 0.1047(13) Uani 1 1 d . . .
C1 C 1.0000(4) -0.3708(6) 0.1183(4) 0.111(2) Uani 1 1 d . . .
H1A H 0.9530 -0.4159 0.0603 0.166 Uiso 1 1 calc R . .
H1B H 1.0259 -0.4128 0.1385 0.166 Uiso 1 1 calc R . .
H1C H 1.0597 -0.3084 0.1131 0.166 Uiso 1 1 calc R . .
C2 C 0.9964(3) -0.2726(3) 0.2640(4) 0.0674(12) Uani 1 1 d . . .
C3 C 0.9309(2) -0.2415(3) 0.3246(3) 0.0543(9) Uani 1 1 d . . .
C4 C 0.8244(2) -0.2766(2) 0.2962(2) 0.0451(7) Uani 1 1 d . . .
H4A H 0.7915 -0.3214 0.2361 0.054 Uiso 1 1 calc R . .
C5 C 0.7673(2) -0.2459(2) 0.3556(2) 0.0431(7) Uani 1 1 d . . .
H5A H 0.6948 -0.2703 0.3360 0.052 Uiso 1 1 calc R . .
C6 C 0.8142(2) -0.1792(2) 0.4444(2) 0.0460(8) Uani 1 1 d . . .
C7 C 0.9194(3) -0.1448(3) 0.4716(3) 0.0624(11) Uani 1 1 d . . .
H7A H 0.9526 -0.0993 0.5315 0.075 Uiso 1 1 calc R . .
C8 C 0.9772(3) -0.1757(3) 0.4129(3) 0.0685(12) Uani 1 1 d . . .
H8A H 1.0495 -0.1518 0.4330 0.082 Uiso 1 1 calc R . .
C9 C 0.7501(3) -0.1487(2) 0.5094(2) 0.0495(8) Uani 1 1 d . . .
H9A H 0.6926 -0.2148 0.5129 0.059 Uiso 1 1 calc R . .
H9B H 0.7953 -0.1045 0.5691 0.059 Uiso 1 1 calc R . .
C10 C 0.6046(2) -0.1191(2) 0.44973(17) 0.0346(6) Uani 1 1 d . . .
H10A H 0.5444 -0.1858 0.4405 0.041 Uiso 1 1 calc R . .
C11 C 0.6087(2) -0.03311(19) 0.43215(16) 0.0297(6) Uani 1 1 d . . .
C12 C 0.5335(2) -0.01030(19) 0.39215(15) 0.0282(5) Uani 1 1 d . . .
C13 C 0.4245(2) -0.0705(2) 0.37176(17) 0.0325(6) Uani 1 1 d . . .
H13A H 0.3903 -0.1344 0.3843 0.039 Uiso 1 1 calc R . .
C14 C 0.3670(2) -0.0356(2) 0.33303(17) 0.0334(6) Uani 1 1 d . . .
H14A H 0.2924 -0.0754 0.3190 0.040 Uiso 1 1 calc R . .
C15 C 0.4177(2) 0.0578(2) 0.31437(17) 0.0311(6) Uani 1 1 d . . .
H15A H 0.3788 0.0827 0.2879 0.037 Uiso 1 1 calc R . .
C16 C 0.52691(19) 0.11353(19) 0.33554(16) 0.0281(5) Uani 1 1 d . . .
C17 C 0.59566(19) 0.21052(19) 0.31874(16) 0.0275(5) Uani 1 1 d . . .
C18 C 0.5813(2) 0.2716(2) 0.27697(18) 0.0314(6) Uani 1 1 d . . .
H18A H 0.5168 0.2625 0.2502 0.038 Uiso 1 1 calc R . .
C19 C 0.7134(2) 0.4402(2) 0.2537(2) 0.0367(6) Uani 1 1 d . . .
H19A H 0.7757 0.4484 0.2261 0.044 Uiso 1 1 calc R . .
H19B H 0.7342 0.5067 0.3061 0.044 Uiso 1 1 calc R . .
C20 C 0.6275(2) 0.4260(2) 0.18833(19) 0.0331(6) Uani 1 1 d . . .
C21 C 0.6139(2) 0.3717(2) 0.0979(2) 0.0429(7) Uani 1 1 d . . .
H21A H 0.6592 0.3421 0.0765 0.051 Uiso 1 1 calc R . .
C22 C 0.5349(2) 0.3602(2) 0.0387(2) 0.0446(7) Uani 1 1 d . . .
H22A H 0.5268 0.3236 -0.0231 0.053 Uiso 1 1 calc R . .
C23 C 0.4674(2) 0.4021(2) 0.06932(19) 0.0349(6) Uani 1 1 d . . .
C24 C 0.4811(2) 0.4564(2) 0.15936(19) 0.0364(6) Uani 1 1 d . . .
H24A H 0.4357 0.4856 0.1808 0.044 Uiso 1 1 calc R . .
C25 C 0.5604(2) 0.4683(2) 0.21841(19) 0.0355(6) Uani 1 1 d . . .
H25A H 0.5690 0.5058 0.2801 0.043 Uiso 1 1 calc R . .
C26 C 0.3823(2) 0.3866(2) 0.0040(2) 0.0385(6) Uani 1 1 d . . .
C27 C 0.2344(3) 0.4147(3) -0.0131(3) 0.0568(9) Uani 1 1 d . . .
H27A H 0.1949 0.4465 0.0228 0.085 Uiso 1 1 calc R . .
H27B H 0.1879 0.3379 -0.0464 0.085 Uiso 1 1 calc R . .
H27C H 0.2617 0.4513 -0.0545 0.085 Uiso 1 1 calc R . .
O3 O 0.36863(17) 0.34322(18) -0.07544(14) 0.0499(5) Uani 1 1 d . . .
O4 O 0.32125(16) 0.42705(17) 0.04456(14) 0.0472(5) Uani 1 1 d . . .
N41 N 0.74240(16) 0.39268(16) 0.65682(14) 0.0302(5) Uani 1 1 d . . .
N42 N 0.68429(16) 0.30067(16) 0.58767(14) 0.0306(5) Uani 1 1 d . . .
N43 N 0.75002(16) 0.28533(16) 0.53737(13) 0.0270(5) Uani 1 1 d . . .
N44 N 0.89865(15) 0.27518(16) 0.45326(13) 0.0249(4) Uani 1 1 d . . .
N45 N 0.80643(16) 0.09900(16) 0.31337(13) 0.0281(5) Uani 1 1 d . . .
N46 N 0.77350(17) 0.00287(17) 0.25298(14) 0.0307(5) Uani 1 1 d . . .
N47 N 0.86001(17) -0.00145(17) 0.22740(14) 0.0317(5) Uani 1 1 d . . .
O41 O 0.43253(16) 0.04312(16) 0.86340(14) 0.0437(5) Uani 1 1 d . . .
O42 O 0.5924(2) 0.0838(3) 0.9218(2) 0.0886(11) Uani 1 1 d . . .
C41 C 0.3885(3) -0.0464(3) 0.8936(2) 0.0529(8) Uani 1 1 d . . .
H41A H 0.3118 -0.0841 0.8751 0.079 Uiso 1 1 calc R . .
H41B H 0.4073 -0.0193 0.9584 0.079 Uiso 1 1 calc R . .
H41C H 0.4166 -0.0962 0.8675 0.079 Uiso 1 1 calc R . .
C42 C 0.5351(2) 0.1018(3) 0.88229(18) 0.0403(7) Uani 1 1 d . . .
C43 C 0.5726(2) 0.1910(2) 0.84778(17) 0.0342(6) Uani 1 1 d . . .
C44 C 0.6806(2) 0.2587(3) 0.86221(19) 0.0438(7) Uani 1 1 d . . .
H44A H 0.7281 0.2510 0.8976 0.053 Uiso 1 1 calc R . .
C45 C 0.7184(2) 0.3368(3) 0.82537(19) 0.0421(7) Uani 1 1 d . . .
H45A H 0.7920 0.3818 0.8349 0.051 Uiso 1 1 calc R . .
C46 C 0.6499(2) 0.3503(2) 0.77449(17) 0.0326(6) Uani 1 1 d . . .
C47 C 0.5424(2) 0.2864(2) 0.76378(16) 0.0304(6) Uani 1 1 d . . .
H47A H 0.4949 0.2976 0.7316 0.037 Uiso 1 1 calc R . .
C48 C 0.5034(2) 0.2065(2) 0.79959(16) 0.0304(6) Uani 1 1 d . . .
H48A H 0.4297 0.1626 0.7912 0.036 Uiso 1 1 calc R . .
C49 C 0.6919(2) 0.4301(2) 0.72869(18) 0.0349(6) Uani 1 1 d . . .
H49A H 0.6336 0.4381 0.7038 0.042 Uiso 1 1 calc R . .
H49B H 0.7437 0.5014 0.7721 0.042 Uiso 1 1 calc R . .
C50 C 0.84484(19) 0.4362(2) 0.65151(17) 0.0295(6) Uani 1 1 d . . .
H50A H 0.9013 0.5007 0.6922 0.035 Uiso 1 1 calc R . .
C51 C 0.84927(19) 0.36683(19) 0.57451(16) 0.0259(5) Uani 1 1 d . . .
C52 C 0.93394(19) 0.36228(19) 0.52820(16) 0.0268(5) Uani 1 1 d . . .
C53 C 1.0398(2) 0.4365(2) 0.55608(18) 0.0308(6) Uani 1 1 d . . .
H53A H 1.0641 0.4974 0.6098 0.037 Uiso 1 1 calc R . .
C54 C 1.1093(2) 0.4193(2) 0.50312(19) 0.0345(6) Uani 1 1 d . . .
H54A H 1.1822 0.4689 0.5204 0.041 Uiso 1 1 calc R . .
C55 C 1.0726(2) 0.3299(2) 0.42521(19) 0.0339(6) Uani 1 1 d . . .
H55A H 1.1194 0.3179 0.3883 0.041 Uiso 1 1 calc R . .
C56 C 0.9662(2) 0.2585(2) 0.40245(17) 0.0277(5) Uani 1 1 d . . .
C57 C 0.9133(2) 0.1555(2) 0.32718(17) 0.0286(5) Uani 1 1 d . . .
C58 C 0.9482(2) 0.0912(2) 0.27151(17) 0.0322(6) Uani 1 1 d . . .
H58A H 1.0186 0.1081 0.2653 0.039 Uiso 1 1 calc R . .
C59 C 0.8511(2) -0.1029(2) 0.16511(18) 0.0354(6) Uani 1 1 d . . .
H59A H 0.7938 -0.1635 0.1759 0.042 Uiso 1 1 calc R . .
H59B H 0.9173 -0.1055 0.1779 0.042 Uiso 1 1 calc R . .
C60 C 0.8296(2) -0.1194(2) 0.06838(18) 0.0309(6) Uani 1 1 d . A .
C61 C 0.8915(2) -0.1467(2) 0.01226(19) 0.0417(7) Uani 1 1 d . . .
H61A H 0.9545 -0.1429 0.0365 0.050 Uiso 1 1 calc R . .
C62 C 0.8631(3) -0.1795(3) -0.0786(2) 0.0523(8) Uani 1 1 d . A .
H62A H 0.9064 -0.1984 -0.1161 0.063 Uiso 1 1 calc R . .
C63 C 0.7741(3) -0.1848(3) -0.1148(2) 0.0520(9) Uani 1 1 d . . .
C64 C 0.7129(3) -0.1563(4) -0.0607(3) 0.0671(12) Uani 1 1 d . A .
H64A H 0.6512 -0.1588 -0.0859 0.081 Uiso 1 1 calc R . .
C65 C 0.7396(3) -0.1236(3) 0.0309(2) 0.0542(9) Uani 1 1 d . . .
H65A H 0.6961 -0.1041 0.0678 0.065 Uiso 1 1 calc R A .
C66 C 0.7105(6) -0.2156(6) -0.2020(5) 0.0345(15) Uiso 0.40 1 d P A 1
C67 C 0.6822(6) -0.3358(7) -0.3474(5) 0.0447(18) Uiso 0.40 1 d P A 1
H67A H 0.6071 -0.3579 -0.3502 0.054 Uiso 0.40 1 calc PR A 1
H67B H 0.6916 -0.3989 -0.3783 0.054 Uiso 0.40 1 calc PR A 1
H67C H 0.7121 -0.2829 -0.3760 0.054 Uiso 0.40 1 calc PR A 1
O43 O 0.7358(4) -0.2875(5) -0.2546(4) 0.0416(12) Uiso 0.40 1 d P A 1
O44 O 0.6503(4) -0.1899(4) -0.2277(3) 0.0397(11) Uiso 0.40 1 d P A 1
C166 C 0.7566(4) -0.2371(4) -0.2181(3) 0.0328(10) Uiso 0.60 1 d P A 2
C167 C 0.6343(4) -0.3064(4) -0.3491(3) 0.0356(10) Uiso 0.60 1 d P A 2
H16A H 0.6952 -0.2756 -0.3757 0.043 Uiso 0.60 1 calc PR A 2
H16B H 0.5771 -0.2963 -0.3714 0.043 Uiso 0.60 1 calc PR A 2
H16C H 0.6109 -0.3835 -0.3647 0.043 Uiso 0.60 1 calc PR A 2
O143 O 0.8136(3) -0.2625(3) -0.2623(2) 0.0478(8) Uiso 0.60 1 d P A 2
O144 O 0.6633(2) -0.2528(2) -0.2534(2) 0.0322(7) Uiso 0.60 1 d P A 2
Cl1 Cl 0.51527(5) 0.61674(5) 0.42719(4) 0.03923(17) Uani 1 1 d . . .
P1 P 0.93519(7) 0.33120(7) 0.13620(5) 0.0540(2) Uani 1 1 d . . .
F1 F 0.93561(17) 0.43761(19) 0.20016(16) 0.0825(7) Uani 1 1 d . . .
F2 F 0.9798(4) 0.3207(2) 0.2191(2) 0.1534(19) Uani 1 1 d . . .
F3 F 0.9357(3) 0.2263(3) 0.0734(2) 0.1340(15) Uani 1 1 d . . .
F4 F 1.05077(16) 0.4051(2) 0.12984(16) 0.0920(9) Uani 1 1 d . . .
F5 F 0.8913(2) 0.3440(3) 0.05289(17) 0.1096(10) Uani 1 1 d . . .
F6 F 0.8165(2) 0.2668(3) 0.1410(2) 0.1468(17) Uani 1 1 d . . .
O100 O 0.36444(16) 0.51542(19) 0.54976(14) 0.0506(5) Uani 1 1 d . . .
H10X H 0.4036 0.5486 0.5099 0.061 Uiso 1 1 d . . .
H10Y H 0.3956 0.4725 0.5486 0.061 Uiso 1 1 d . . .
N100 N 0.1292(3) 1.0043(3) 0.2529(2) 0.0680(8) Uani 1 1 d . . .
C100 C 0.1557(2) 0.9671(3) 0.1927(2) 0.0463(7) Uani 1 1 d . . .
C101 C 0.1894(4) 0.9208(3) 0.1149(3) 0.0864(15) Uani 1 1 d . . .
H10B H 0.1756 0.9444 0.0679 0.104 Uiso 1 1 calc R . .
H10C H 0.1505 0.8421 0.0945 0.104 Uiso 1 1 calc R . .
H10D H 0.2648 0.9446 0.1291 0.104 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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_publ_flag
N44 Ni1 N4 175.43(8) y
N44 Ni1 N5 98.69(8) y
N4 Ni1 N5 77.33(8) y
N44 Ni1 N3 106.93(8) y
N4 Ni1 N3 77.15(8) y
N5 Ni1 N3 154.31(8) y
N44 Ni1 N43 77.45(8) y
N4 Ni1 N43 100.17(8) y
N5 Ni1 N43 90.36(8) y
N3 Ni1 N43 96.91(8) y
N44 Ni1 N45 77.24(8) y
N4 Ni1 N45 105.40(8) y
N5 Ni1 N45 98.08(8) y
N3 Ni1 N45 85.97(8) y
N43 Ni1 N45 154.24(8) y
N2 N1 C10 112.0(2) ?
N2 N1 C9 118.5(2) ?
C10 N1 C9 129.4(2) ?
N3 N2 N1 106.0(2) ?
N2 N3 C11 110.1(2) ?
N2 N3 Ni1 134.21(17) ?
C11 N3 Ni1 114.17(17) ?
C16 N4 C12 120.8(2) ?
C16 N4 Ni1 119.41(16) ?
C12 N4 Ni1 119.71(17) ?
N6 N5 C17 110.1(2) ?
N6 N5 Ni1 135.66(17) ?
C17 N5 Ni1 114.26(16) ?
N5 N6 N7 105.86(19) ?
N6 N7 C18 112.1(2) ?
N6 N7 C19 118.2(2) ?
C18 N7 C19 129.5(2) ?
C2 O1 C1 116.6(3) ?
O1 C1 H1A 109.5 ?
O1 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
O1 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
O2 C2 O1 122.7(4) ?
O2 C2 C3 124.7(5) ?
O1 C2 C3 112.6(3) ?
C8 C3 C4 118.9(4) ?
C8 C3 C2 118.8(3) ?
C4 C3 C2 122.3(4) ?
C5 C4 C3 119.8(3) ?
C5 C4 H4A 120.1 ?
C3 C4 H4A 120.1 ?
C4 C5 C6 121.2(3) ?
C4 C5 H5A 119.4 ?
C6 C5 H5A 119.4 ?
C7 C6 C5 118.5(4) ?
C7 C6 C9 120.8(3) ?
C5 C6 C9 120.7(3) ?
C6 C7 C8 120.8(4) ?
C6 C7 H7A 119.6 ?
C8 C7 H7A 119.6 ?
C7 C8 C3 120.8(3) ?
C7 C8 H8A 119.6 ?
C3 C8 H8A 119.6 ?
N1 C9 C6 111.7(2) ?
N1 C9 H9A 109.3 ?
C6 C9 H9A 109.3 ?
N1 C9 H9B 109.3 ?
C6 C9 H9B 109.3 ?
H9A C9 H9B 107.9 ?
N1 C10 C11 104.4(2) ?
N1 C10 H10A 127.8 ?
C11 C10 H10A 127.8 ?
C10 C11 N3 107.5(2) ?
C10 C11 C12 135.7(2) ?
N3 C11 C12 116.7(2) ?
N4 C12 C13 120.8(2) ?
N4 C12 C11 111.6(2) ?
C13 C12 C11 127.6(2) ?
C14 C13 C12 118.7(2) ?
C14 C13 H13A 120.6 ?
C12 C13 H13A 120.6 ?
C13 C14 C15 120.3(2) ?
C13 C14 H14A 119.9 ?
C15 C14 H14A 119.9 ?
C16 C15 C14 118.1(3) ?
C16 C15 H15A 120.9 ?
C14 C15 H15A 120.9 ?
N4 C16 C15 121.3(2) ?
N4 C16 C17 111.6(2) ?
C15 C16 C17 127.1(2) ?
N5 C17 C18 107.6(2) ?
N5 C17 C16 117.0(2) ?
C18 C17 C16 135.4(2) ?
N7 C18 C17 104.4(2) ?
N7 C18 H18A 127.8 ?
C17 C18 H18A 127.8 ?
N7 C19 C20 111.3(2) ?
N7 C19 H19A 109.4 ?
C20 C19 H19A 109.4 ?
N7 C19 H19B 109.4 ?
C20 C19 H19B 109.4 ?
H19A C19 H19B 108.0 ?
C25 C20 C21 119.0(3) ?
C25 C20 C19 119.6(3) ?
C21 C20 C19 121.4(2) ?
C22 C21 C20 120.6(3) ?
C22 C21 H21A 119.7 ?
C20 C21 H21A 119.7 ?
C21 C22 C23 120.2(3) ?
C21 C22 H22A 119.9 ?
C23 C22 H22A 119.9 ?
C24 C23 C22 119.2(3) ?
C24 C23 C26 122.1(2) ?
C22 C23 C26 118.7(3) ?
C25 C24 C23 120.6(2) ?
C25 C24 H24A 119.7 ?
C23 C24 H24A 119.7 ?
C24 C25 C20 120.5(3) ?
C24 C25 H25A 119.7 ?
C20 C25 H25A 119.7 ?
O3 C26 O4 123.7(3) ?
O3 C26 C23 125.0(3) ?
O4 C26 C23 111.3(2) ?
O4 C27 H27A 109.5 ?
O4 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
O4 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C26 O4 C27 115.9(3) ?
N42 N41 C50 111.8(2) ?
N42 N41 C49 119.5(2) ?
C50 N41 C49 128.6(2) ?
N43 N42 N41 106.02(19) ?
N42 N43 C51 109.77(19) ?
N42 N43 Ni1 137.26(16) ?
C51 N43 Ni1 112.92(15) ?
C52 N44 C56 120.1(2) ?
C52 N44 Ni1 119.63(16) ?
C56 N44 Ni1 120.22(16) ?
N46 N45 C57 109.9(2) ?
N46 N45 Ni1 135.36(16) ?
C57 N45 Ni1 112.74(16) ?
N45 N46 N47 106.0(2) ?
N46 N47 C58 111.8(2) ?
N46 N47 C59 119.8(2) ?
C58 N47 C59 128.1(2) ?
C42 O41 C41 117.1(2) ?
O41 C41 H41A 109.5 ?
O41 C41 H41B 109.5 ?
H41A C41 H41B 109.5 ?
O41 C41 H41C 109.5 ?
H41A C41 H41C 109.5 ?
H41B C41 H41C 109.5 ?
O42 C42 O41 123.2(3) ?
O42 C42 C43 123.8(3) ?
O41 C42 C43 113.0(2) ?
C48 C43 C44 119.3(3) ?
C48 C43 C42 121.8(2) ?
C44 C43 C42 118.9(2) ?
C45 C44 C43 120.4(3) ?
C45 C44 H44A 119.8 ?
C43 C44 H44A 119.8 ?
C44 C45 C46 120.5(3) ?
C44 C45 H45A 119.7 ?
C46 C45 H45A 119.7 ?
C47 C46 C45 119.1(3) ?
C47 C46 C49 120.5(2) ?
C45 C46 C49 120.4(2) ?
C46 C47 C48 120.8(2) ?
C46 C47 H47A 119.6 ?
C48 C47 H47A 119.6 ?
C47 C48 C43 119.7(2) ?
C47 C48 H48A 120.1 ?
C43 C48 H48A 120.1 ?
N41 C49 C46 109.9(2) ?
N41 C49 H49A 109.7 ?
C46 C49 H49A 109.7 ?
N41 C49 H49B 109.7 ?
C46 C49 H49B 109.7 ?
H49A C49 H49B 108.2 ?
N41 C50 C51 104.4(2) ?
N41 C50 H50A 127.8 ?
C51 C50 H50A 127.8 ?
N43 C51 C50 107.9(2) ?
N43 C51 C52 117.5(2) ?
C50 C51 C52 134.5(2) ?
N44 C52 C53 121.7(2) ?
N44 C52 C51 112.3(2) ?
C53 C52 C51 126.0(2) ?
C52 C53 C54 118.1(2) ?
C52 C53 H53A 121.0 ?
C54 C53 H53A 121.0 ?
C55 C54 C53 120.2(2) ?
C55 C54 H54A 119.9 ?
C53 C54 H54A 119.9 ?
C56 C55 C54 118.4(2) ?
C56 C55 H55A 120.8 ?
C54 C55 H55A 120.8 ?
N44 C56 C55 121.5(2) ?
N44 C56 C57 111.6(2) ?
C55 C56 C57 126.7(2) ?
N45 C57 C58 107.9(2) ?
N45 C57 C56 117.8(2) ?
C58 C57 C56 133.6(2) ?
N47 C58 C57 104.4(2) ?
N47 C58 H58A 127.8 ?
C57 C58 H58A 127.8 ?
N47 C59 C60 114.8(2) ?
N47 C59 H59A 108.6 ?
C60 C59 H59A 108.6 ?
N47 C59 H59B 108.6 ?
C60 C59 H59B 108.6 ?
H59A C59 H59B 107.5 ?
C61 C60 C65 117.9(3) ?
C61 C60 C59 120.1(2) ?
C65 C60 C59 121.3(2) ?
C60 C61 C62 120.9(3) ?
C60 C61 H61A 119.5 ?
C62 C61 H61A 119.5 ?
C63 C62 C61 120.7(3) ?
C63 C62 H62A 119.6 ?
C61 C62 H62A 119.6 ?
C62 C63 C64 119.4(3) ?
C62 C63 C66 141.3(4) ?
C64 C63 C66 99.2(4) ?
C62 C63 C166 108.6(3) ?
C64 C63 C166 131.6(3) ?
C66 C63 C166 32.9(3) ?
C63 C64 C65 120.9(3) ?
C63 C64 H64A 119.6 ?
C65 C64 H64A 119.6 ?
C60 C65 C64 120.1(3) ?
C60 C65 H65A 120.0 ?
C64 C65 H65A 120.0 ?
O44 C66 O43 123.5(7) ?
O44 C66 C63 134.9(7) ?
O43 C66 C63 101.6(6) ?
C66 O43 C67 114.7(6) ?
O143 C166 O144 123.0(5) ?
O143 C166 C63 128.4(4) ?
O144 C166 C63 108.7(4) ?
O144 C167 H16A 109.5 ?
O144 C167 H16B 109.5 ?
H16A C167 H16B 109.5 ?
O144 C167 H16C 109.5 ?
H16A C167 H16C 109.5 ?
H16B C167 H16C 109.5 ?
C166 O144 C167 114.5(4) ?
F2 P1 F3 91.2(2) ?
F2 P1 F6 95.2(2) ?
F3 P1 F6 91.8(2) ?
F2 P1 F4 89.1(2) ?
F3 P1 F4 92.62(18) ?
F6 P1 F4 173.7(2) ?
F2 P1 F5 179.01(18) ?
F3 P1 F5 89.51(19) ?
F6 P1 F5 85.4(2) ?
F4 P1 F5 90.21(17) ?
F2 P1 F1 88.42(18) ?
F3 P1 F1 179.54(16) ?
F6 P1 F1 88.49(16) ?
F4 P1 F1 87.07(13) ?
F5 P1 F1 90.83(17) ?
H10X O100 H10Y 96.8 ?
N100 C100 C101 178.7(4) ?
C100 C101 H10B 109.5 ?
C100 C101 H10C 109.5 ?
H10B C101 H10C 109.5 ?
C100 C101 H10D 109.5 ?
H10B C101 H10D 109.5 ?
H10C C101 H10D 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N44 2.036(2) y
Ni1 N4 2.046(2) y
Ni1 N5 2.078(2) y
Ni1 N3 2.088(2) y
Ni1 N43 2.122(2) y
Ni1 N45 2.132(2) y
N1 N2 1.346(3) ?
N1 C10 1.348(4) ?
N1 C9 1.469(4) ?
N2 N3 1.307(3) ?
N3 C11 1.370(3) ?
N4 C16 1.338(3) ?
N4 C12 1.345(3) ?
N5 N6 1.307(3) ?
N5 C17 1.364(3) ?
N6 N7 1.340(3) ?
N7 C18 1.344(3) ?
N7 C19 1.474(3) ?
O1 C2 1.326(6) ?
O1 C1 1.450(5) ?
O2 C2 1.203(4) ?
C1 H1A 0.9800 ?
C1 H1B 0.9800 ?
C1 H1C 0.9800 ?
C2 C3 1.485(6) ?
C3 C8 1.392(6) ?
C3 C4 1.397(4) ?
C4 C5 1.380(5) ?
C4 H4A 0.9500 ?
C5 C6 1.402(5) ?
C5 H5A 0.9500 ?
C6 C7 1.378(5) ?
C6 C9 1.510(5) ?
C7 C8 1.381(6) ?
C7 H7A 0.9500 ?
C8 H8A 0.9500 ?
C9 H9A 0.9900 ?
C9 H9B 0.9900 ?
C10 C11 1.370(4) ?
C10 H10A 0.9500 ?
C11 C12 1.460(4) ?
C12 C13 1.391(4) ?
C13 C14 1.379(4) ?
C13 H13A 0.9500 ?
C14 C15 1.391(4) ?
C14 H14A 0.9500 ?
C15 C16 1.390(4) ?
C15 H15A 0.9500 ?
C16 C17 1.464(4) ?
C17 C18 1.366(4) ?
C18 H18A 0.9500 ?
C19 C20 1.503(4) ?
C19 H19A 0.9900 ?
C19 H19B 0.9900 ?
C20 C25 1.387(4) ?
C20 C21 1.390(4) ?
C21 C22 1.383(4) ?
C21 H21A 0.9500 ?
C22 C23 1.391(4) ?
C22 H22A 0.9500 ?
C23 C24 1.383(4) ?
C23 C26 1.486(4) ?
C24 C25 1.382(4) ?
C24 H24A 0.9500 ?
C25 H25A 0.9500 ?
C26 O3 1.207(4) ?
C26 O4 1.343(4) ?
C27 O4 1.449(4) ?
C27 H27A 0.9800 ?
C27 H27B 0.9800 ?
C27 H27C 0.9800 ?
N41 N42 1.341(3) ?
N41 C50 1.347(3) ?
N41 C49 1.477(3) ?
N42 N43 1.313(3) ?
N43 C51 1.361(3) ?
N44 C52 1.341(3) ?
N44 C56 1.344(3) ?
N45 N46 1.308(3) ?
N45 C57 1.364(3) ?
N46 N47 1.345(3) ?
N47 C58 1.348(3) ?
N47 C59 1.469(3) ?
O41 C42 1.312(4) ?
O41 C41 1.447(4) ?
O42 C42 1.198(4) ?
C41 H41A 0.9800 ?
C41 H41B 0.9800 ?
C41 H41C 0.9800 ?
C42 C43 1.488(4) ?
C43 C48 1.390(4) ?
C43 C44 1.397(4) ?
C44 C45 1.378(5) ?
C44 H44A 0.9500 ?
C45 C46 1.389(4) ?
C45 H45A 0.9500 ?
C46 C47 1.388(4) ?
C46 C49 1.509(4) ?
C47 C48 1.389(4) ?
C47 H47A 0.9500 ?
C48 H48A 0.9500 ?
C49 H49A 0.9900 ?
C49 H49B 0.9900 ?
C50 C51 1.365(4) ?
C50 H50A 0.9500 ?
C51 C52 1.464(3) ?
C52 C53 1.387(4) ?
C53 C54 1.391(4) ?
C53 H53A 0.9500 ?
C54 C55 1.385(4) ?
C54 H54A 0.9500 ?
C55 C56 1.383(4) ?
C55 H55A 0.9500 ?
C56 C57 1.467(4) ?
C57 C58 1.366(4) ?
C58 H58A 0.9500 ?
C59 C60 1.509(4) ?
C59 H59A 0.9900 ?
C59 H59B 0.9900 ?
C60 C61 1.382(4) ?
C60 C65 1.385(4) ?
C61 C62 1.382(4) ?
C61 H61A 0.9500 ?
C62 C63 1.355(5) ?
C62 H62A 0.9500 ?
C63 C64 1.361(6) ?
C63 C66 1.483(8) ?
C63 C166 1.565(6) ?
C64 C65 1.392(5) ?
C64 H64A 0.9500 ?
C65 H65A 0.9500 ?
C66 O44 1.202(9) ?
C66 O43 1.331(9) ?
C67 O43 1.464(10) ?
C67 H67A 0.9800 ?
C67 H67B 0.9800 ?
C67 H67C 0.9800 ?
C166 O143 1.208(6) ?
C166 O144 1.338(6) ?
C167 O144 1.450(6) ?
C167 H16A 0.9800 ?
C167 H16B 0.9800 ?
C167 H16C 0.9800 ?
P1 F2 1.554(3) ?
P1 F3 1.568(3) ?
P1 F6 1.572(3) ?
P1 F4 1.573(2) ?
P1 F5 1.575(3) ?
P1 F1 1.585(2) ?
O100 H10X 0.9780 ?
O100 H10Y 0.9213 ?
N100 C100 1.125(4) ?
C100 C101 1.438(5) ?
C101 H10B 0.9800 ?
C101 H10C 0.9800 ?
C101 H10D 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O100 H10X Cl1 0.98 2.23 3.193(2) 169.3 .
O100 H10Y Cl1 0.92 2.31 3.221(2) 169.6 2_666
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
C10 N1 N2 N3 0.4(3)
C9 N1 N2 N3 177.2(2)
N1 N2 N3 C11 -0.7(3)
N1 N2 N3 Ni1 -165.34(18)
N44 Ni1 N3 N2 -13.6(2)
N4 Ni1 N3 N2 168.6(2)
N5 Ni1 N3 N2 162.0(2)
N43 Ni1 N3 N2 -92.5(2)
N45 Ni1 N3 N2 61.8(2)
N44 Ni1 N3 C11 -177.72(16)
N4 Ni1 N3 C11 4.44(16)
N5 Ni1 N3 C11 -2.1(3)
N43 Ni1 N3 C11 103.35(17)
N45 Ni1 N3 C11 -102.37(17)
N44 Ni1 N4 C16 23.8(11)
N5 Ni1 N4 C16 -5.97(17)
N3 Ni1 N4 C16 176.94(18)
N43 Ni1 N4 C16 82.10(18)
N45 Ni1 N4 C16 -100.98(18)
N44 Ni1 N4 C12 -152.4(9)
N5 Ni1 N4 C12 177.85(18)
N3 Ni1 N4 C12 0.76(17)
N43 Ni1 N4 C12 -94.08(17)
N45 Ni1 N4 C12 82.84(18)
N44 Ni1 N5 N6 5.7(2)
N4 Ni1 N5 N6 -176.6(2)
N3 Ni1 N5 N6 -170.0(2)
N43 Ni1 N5 N6 83.1(2)
N45 Ni1 N5 N6 -72.5(2)
N44 Ni1 N5 C17 -173.64(16)
N4 Ni1 N5 C17 4.06(16)
N3 Ni1 N5 C17 10.6(3)
N43 Ni1 N5 C17 -96.29(16)
N45 Ni1 N5 C17 108.13(16)
C17 N5 N6 N7 -0.7(2)
Ni1 N5 N6 N7 179.88(17)
N5 N6 N7 C18 1.0(3)
N5 N6 N7 C19 176.7(2)
C1 O1 C2 O2 1.4(6)
C1 O1 C2 C3 -178.5(4)
O2 C2 C3 C8 0.8(5)
O1 C2 C3 C8 -179.2(3)
O2 C2 C3 C4 -178.8(3)
O1 C2 C3 C4 1.2(4)
C8 C3 C4 C5 -0.1(4)
C2 C3 C4 C5 179.4(3)
C3 C4 C5 C6 0.4(4)
C4 C5 C6 C7 -0.1(4)
C4 C5 C6 C9 -178.4(3)
C5 C6 C7 C8 -0.4(5)
C9 C6 C7 C8 177.8(3)
C6 C7 C8 C3 0.6(5)
C4 C3 C8 C7 -0.4(5)
C2 C3 C8 C7 -180.0(3)
N2 N1 C9 C6 -68.6(3)
C10 N1 C9 C6 107.5(3)
C7 C6 C9 N1 120.2(3)
C5 C6 C9 N1 -61.6(3)
N2 N1 C10 C11 0.1(3)
C9 N1 C10 C11 -176.2(3)
N1 C10 C11 N3 -0.5(3)
N1 C10 C11 C12 176.4(3)
N2 N3 C11 C10 0.8(3)
Ni1 N3 C11 C10 168.78(16)
N2 N3 C11 C12 -176.8(2)
Ni1 N3 C11 C12 -8.8(3)
C16 N4 C12 C13 -0.8(3)
Ni1 N4 C12 C13 175.36(17)
C16 N4 C12 C11 178.5(2)
Ni1 N4 C12 C11 -5.4(3)
C10 C11 C12 N4 -167.5(3)
N3 C11 C12 N4 9.2(3)
C10 C11 C12 C13 11.7(5)
N3 C11 C12 C13 -171.6(2)
N4 C12 C13 C14 -0.2(3)
C11 C12 C13 C14 -179.3(2)
C12 C13 C14 C15 0.4(4)
C13 C14 C15 C16 0.2(4)
C12 N4 C16 C15 1.5(3)
Ni1 N4 C16 C15 -174.65(17)
C12 N4 C16 C17 -177.5(2)
Ni1 N4 C16 C17 6.4(3)
C14 C15 C16 N4 -1.2(4)
C14 C15 C16 C17 177.6(2)
N6 N5 C17 C18 0.3(3)
Ni1 N5 C17 C18 179.81(16)
N6 N5 C17 C16 178.4(2)
Ni1 N5 C17 C16 -2.1(3)
N4 C16 C17 N5 -2.6(3)
C15 C16 C17 N5 178.5(2)
N4 C16 C17 C18 174.8(3)
C15 C16 C17 C18 -4.1(5)
N6 N7 C18 C17 -0.8(3)
C19 N7 C18 C17 -175.9(2)
N5 C17 C18 N7 0.3(3)
C16 C17 C18 N7 -177.3(3)
N6 N7 C19 C20 166.5(2)
C18 N7 C19 C20 -18.6(4)
N7 C19 C20 C25 93.3(3)
N7 C19 C20 C21 -87.0(3)
C25 C20 C21 C22 0.2(4)
C19 C20 C21 C22 -179.4(3)
C20 C21 C22 C23 -0.7(5)
C21 C22 C23 C24 0.8(5)
C21 C22 C23 C26 -178.9(3)
C22 C23 C24 C25 -0.4(4)
C26 C23 C24 C25 179.3(3)
C23 C24 C25 C20 -0.1(4)
C21 C20 C25 C24 0.2(4)
C19 C20 C25 C24 179.8(2)
C24 C23 C26 O3 177.4(3)
C22 C23 C26 O3 -2.9(4)
C24 C23 C26 O4 -2.7(4)
C22 C23 C26 O4 176.9(3)
O3 C26 O4 C27 0.8(4)
C23 C26 O4 C27 -179.1(2)
C50 N41 N42 N43 -0.3(3)
C49 N41 N42 N43 -177.1(2)
N41 N42 N43 C51 0.2(3)
N41 N42 N43 Ni1 -176.77(19)
N44 Ni1 N43 N42 -179.4(3)
N4 Ni1 N43 N42 4.6(3)
N5 Ni1 N43 N42 81.8(3)
N3 Ni1 N43 N42 -73.5(3)
N45 Ni1 N43 N42 -168.6(2)
N44 Ni1 N43 C51 3.64(17)
N4 Ni1 N43 C51 -172.37(17)
N5 Ni1 N43 C51 -95.18(17)
N3 Ni1 N43 C51 109.51(17)
N45 Ni1 N43 C51 14.5(3)
N4 Ni1 N44 C52 55.3(11)
N5 Ni1 N44 C52 84.63(19)
N3 Ni1 N44 C52 -97.30(19)
N43 Ni1 N44 C52 -3.80(18)
N45 Ni1 N44 C52 -179.0(2)
N4 Ni1 N44 C56 -121.5(10)
N5 Ni1 N44 C56 -92.18(19)
N3 Ni1 N44 C56 85.89(19)
N43 Ni1 N44 C56 179.4(2)
N45 Ni1 N44 C56 4.19(18)
N44 Ni1 N45 N46 161.9(3)
N4 Ni1 N45 N46 -22.0(3)
N5 Ni1 N45 N46 -101.0(2)
N3 Ni1 N45 N46 53.5(2)
N43 Ni1 N45 N46 151.0(2)
N44 Ni1 N45 C57 0.11(17)
N4 Ni1 N45 C57 176.26(17)
N5 Ni1 N45 C57 97.25(17)
N3 Ni1 N45 C57 -108.27(18)
N43 Ni1 N45 C57 -10.7(3)
C57 N45 N46 N47 -0.7(3)
Ni1 N45 N46 N47 -162.82(18)
N45 N46 N47 C58 0.4(3)
N45 N46 N47 C59 174.7(2)
C41 O41 C42 O42 0.8(5)
C41 O41 C42 C43 179.5(2)
O42 C42 C43 C48 177.8(3)
O41 C42 C43 C48 -0.9(4)
O42 C42 C43 C44 -0.4(5)
O41 C42 C43 C44 -179.1(2)
C48 C43 C44 C45 -3.2(4)
C42 C43 C44 C45 175.0(3)
C43 C44 C45 C46 0.9(4)
C44 C45 C46 C47 2.2(4)
C44 C45 C46 C49 -175.5(3)
C45 C46 C47 C48 -3.1(4)
C49 C46 C47 C48 174.5(2)
C46 C47 C48 C43 0.9(4)
C44 C43 C48 C47 2.3(4)
C42 C43 C48 C47 -175.8(2)
N42 N41 C49 C46 63.6(3)
C50 N41 C49 C46 -112.5(3)
C47 C46 C49 N41 -109.2(3)
C45 C46 C49 N41 68.4(3)
N42 N41 C50 C51 0.2(3)
C49 N41 C50 C51 176.6(2)
N42 N43 C51 C50 -0.1(3)
Ni1 N43 C51 C50 177.67(17)
N42 N43 C51 C52 178.9(2)
Ni1 N43 C51 C52 -3.3(3)
N41 C50 C51 N43 0.0(3)
N41 C50 C51 C52 -178.9(3)
C56 N44 C52 C53 -0.7(4)
Ni1 N44 C52 C53 -177.52(19)
C56 N44 C52 C51 180.0(2)
Ni1 N44 C52 C51 3.1(3)
N43 C51 C52 N44 0.3(3)
C50 C51 C52 N44 179.0(3)
N43 C51 C52 C53 -179.0(2)
C50 C51 C52 C53 -0.3(5)
N44 C52 C53 C54 1.0(4)
C51 C52 C53 C54 -179.8(2)
C52 C53 C54 C55 -0.2(4)
C53 C54 C55 C56 -0.7(4)
C52 N44 C56 C55 -0.3(4)
Ni1 N44 C56 C55 176.46(19)
C52 N44 C56 C57 176.0(2)
Ni1 N44 C56 C57 -7.2(3)
C54 C55 C56 N44 1.0(4)
C54 C55 C56 C57 -174.7(3)
N46 N45 C57 C58 0.8(3)
Ni1 N45 C57 C58 167.27(17)
N46 N45 C57 C56 -170.4(2)
Ni1 N45 C57 C56 -4.0(3)
N44 C56 C57 N45 7.2(3)
C55 C56 C57 N45 -176.7(2)
N44 C56 C57 C58 -161.3(3)
C55 C56 C57 C58 14.8(5)
N46 N47 C58 C57 0.1(3)
C59 N47 C58 C57 -173.6(2)
N45 C57 C58 N47 -0.5(3)
C56 C57 C58 N47 168.7(3)
N46 N47 C59 C60 88.7(3)
C58 N47 C59 C60 -98.0(3)
N47 C59 C60 C61 129.0(3)
N47 C59 C60 C65 -60.7(4)
C65 C60 C61 C62 -1.4(5)
C59 C60 C61 C62 169.2(3)
C60 C61 C62 C63 0.5(5)
C61 C62 C63 C64 0.8(5)
C61 C62 C63 C66 -177.7(5)
C61 C62 C63 C166 -173.4(3)
C62 C63 C64 C65 -1.1(6)
C66 C63 C64 C65 177.9(4)
C166 C63 C64 C65 171.5(4)
C61 C60 C65 C64 1.1(5)
C59 C60 C65 C64 -169.4(3)
C63 C64 C65 C60 0.2(6)
C62 C63 C66 O44 -153.7(7)
C64 C63 C66 O44 27.6(9)
C166 C63 C66 O44 -161.3(13)
C62 C63 C66 O43 26.2(8)
C64 C63 C66 O43 -152.5(5)
C166 C63 C66 O43 18.6(4)
O44 C66 O43 C67 -1.4(10)
C63 C66 O43 C67 178.7(5)
C62 C63 C166 O143 -5.2(6)
C64 C63 C166 O143 -178.4(5)
C66 C63 C166 O143 169.9(9)
C62 C63 C166 O144 173.6(3)
C64 C63 C166 O144 0.4(6)
C66 C63 C166 O144 -11.4(5)
O143 C166 O144 C167 2.0(6)
C63 C166 O144 C167 -176.8(3)
