#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:53:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180522 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/91/7219154.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_7219154
loop_
_publ_author_name
'Yang, Yan-Yan'
'Lin, Zu-Jin'
'Liu, Tao-Tao'
'Liang, Jun'
'Cao, Rong'
_publ_section_title
;
 Synthesis, structures and physical properties of mixed-ligand
 coordination polymers based on a V-shaped dicarboxylic ligand
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1381
_journal_paper_doi               10.1039/C4CE02163K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C55 H42 F12 N4 Ni2 O13'
_chemical_formula_weight         1312.35
_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
_audit_update_record
;
2014-10-22 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                111.295(4)
_cell_angle_beta                 90.612(3)
_cell_angle_gamma                91.087(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1471(4)
_cell_length_b                   14.5855(7)
_cell_length_c                   17.4940(7)
_cell_measurement_reflns_used    9501
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.4420
_cell_measurement_theta_min      4.4940
_cell_volume                     2886.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20676
_diffrn_reflns_theta_full        73.70
_diffrn_reflns_theta_max         73.70
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    1.740
_exptl_absorpt_correction_T_max  0.9028
_exptl_absorpt_correction_T_min  0.8452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.813
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         11282
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0799
_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)+(0.0688P)²+17.7293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2167
_reflns_number_gt                9785
_reflns_number_total             11282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02163k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7219152--7219155.cif.'
_cod_database_code               7219154
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 0.30529(6) 0.95855(6) 0.68457(5) 0.01230(19) Uani 1 1 d . . .
Ni2 Ni 0.48393(4) 0.99857(4) 0.85355(3) 0.01192(19) Uani 1 1 d . . .
F1 F 0.52157(4) 1.46233(4) 1.31572(3) 0.0402(9) Uani 1 1 d R . .
F2 F 0.37587(4) 1.38190(4) 1.32538(3) 0.0604(14) Uani 1 1 d R . .
F3 F 0.40524(4) 1.52896(4) 1.41049(3) 0.0493(11) Uani 1 1 d R . .
F4 F 0.18343(4) 1.47201(4) 1.32588(3) 0.0588(14) Uani 1 1 d R . .
F5 F 0.17407(4) 1.56431(4) 1.25383(3) 0.0496(12) Uani 1 1 d R . .
F6 F 0.24487(4) 1.62183(4) 1.37480(3) 0.0554(13) Uani 1 1 d R . .
F7 F 0.80938(4) 0.70047(4) 0.35315(3) 0.0242(7) Uani 1 1 d R . .
F8 F 0.90618(4) 0.80646(4) 0.45056(3) 0.0241(7) Uani 1 1 d R . .
F9 F 0.98558(4) 0.68476(4) 0.36272(3) 0.0278(7) Uani 1 1 d R . .
F10 F 0.96641(4) 0.60594(4) 0.56317(3) 0.0201(6) Uani 1 1 d R . .
F11 F 1.05449(4) 0.59106(4) 0.45324(3) 0.0241(7) Uani 1 1 d R . .
F12 F 1.03013(4) 0.73455(4) 0.54364(3) 0.0225(6) Uani 1 1 d R . .
O1 O 0.26933(4) 1.13996(4) 0.92066(3) 0.0241(8) Uani 1 1 d R . .
O2 O 0.43931(4) 1.11403(4) 0.95885(3) 0.0152(7) Uani 1 1 d R . .
O3 O 0.49326(4) 1.89617(4) 1.19520(3) 0.0150(7) Uani 1 1 d R . .
O4 O 0.62928(4) 1.90295(4) 1.28691(3) 0.0157(7) Uani 1 1 d R . .
O5 O 0.45446(4) 0.89946(4) 0.64606(3) 0.0173(7) Uani 1 1 d R . .
O6 O 0.53825(4) 0.88467(4) 0.75599(3) 0.0199(7) Uani 1 1 d R . .
O7 O 0.76435(4) 0.19467(4) 0.21682(3) 0.0402(11) Uani 1 1 d RU . .
O8 O 0.75109(4) 0.18515(4) 0.34143(3) 0.0183(7) Uani 1 1 d R . .
O9 O 0.32203(4) 0.97601(4) 0.80912(3) 0.0139(6) Uani 1 1 d R . .
O10W O 0.44836(4) 0.89846(4) 0.91014(3) 0.0186(7) Uani 1 1 d R . .
H58A H 0.4004 0.8563 0.8816 0.028 Uiso 1 1 d R . .
H58B H 0.4233 0.9288 0.9577 0.028 Uiso 1 1 d R . .
N1 N 0.64672(4) 1.01479(4) 0.89696(3) 0.0176(8) Uani 1 1 d R . .
N2 N 0.28385(4) 0.94586(4) 0.56200(3) 0.0166(8) Uani 1 1 d R . .
N3 N -0.14717(4) 0.98343(4) 0.29097(3) 0.0162(8) Uani 1 1 d RD . .
C1 C 0.35184(4) 1.16281(4) 0.96712(3) 0.0163(10) Uani 1 1 d R . .
C2 C 0.34969(4) 1.25680(4) 1.04229(3) 0.0172(10) Uani 1 1 d R . .
C3 C 0.44594(4) 1.30875(4) 1.07507(3) 0.0196(10) Uani 1 1 d R . .
H3 H 0.5140 1.2874 1.0490 0.024 Uiso 1 1 calc R . .
C4 C 0.44353(4) 1.39246(4) 1.14627(3) 0.0207(10) Uani 1 1 d R . .
H4 H 0.5095 1.4297 1.1670 0.025 Uiso 1 1 calc R . .
C5 C 0.3450(5) 1.4222(4) 1.1875(3) 0.0216(11) Uani 1 1 d . . .
C6 C 0.2485(5) 1.3706(4) 1.1528(3) 0.0245(11) Uani 1 1 d . . .
H6 H 0.1803 1.3904 1.1792 0.029 Uiso 1 1 calc R . .
C7 C 0.2511(5) 1.2908(4) 1.0799(3) 0.0230(11) Uani 1 1 d . . .
H7 H 0.1840 1.2586 1.0551 0.028 Uiso 1 1 calc R . .
C8 C 0.3518(5) 1.5088(4) 1.2708(3) 0.0244(12) Uani 1 1 d . . .
C9 C 0.2395(2) 1.54073(19) 1.30740(17) 0.0380(16) Uani 1 1 d . . .
C10 C 0.4161(2) 1.46965(19) 1.33143(17) 0.0394(17) Uani 1 1 d R . .
C11 C 0.4096(2) 1.59981(19) 1.26360(17) 0.0185(10) Uani 1 1 d R . .
C12 C 0.4776(2) 1.66295(19) 1.32477(17) 0.0207(10) Uani 1 1 d R . .
H12 H 0.4922 1.6490 1.3729 0.025 Uiso 1 1 calc R . .
C13 C 0.5250(4) 1.7465(4) 1.3169(3) 0.0177(10) Uani 1 1 d . . .
H13 H 0.5741 1.7875 1.3584 0.021 Uiso 1 1 calc R . .
C14 C 0.5010(4) 1.7705(3) 1.2487(3) 0.0147(9) Uani 1 1 d . . .
C15 C 0.4307(3) 1.7077(2) 1.1873(2) 0.0187(10) Uani 1 1 d . . .
H15 H 0.4130 1.7233 1.1405 0.022 Uiso 1 1 calc R . .
C16 C 0.3867(3) 1.6231(2) 1.1944(2) 0.0196(10) Uani 1 1 d R . .
H16 H 0.3403 1.5803 1.1518 0.023 Uiso 1 1 calc R . .
C17 C 0.5461(4) 1.8639(3) 1.2425(3) 0.0118(9) Uani 1 1 d . . .
C18 C 0.5280(4) 0.8695(3) 0.6809(3) 0.0143(9) Uani 1 1 d . . .
C19 C 0.6160(4) 0.8090(3) 0.6263(3) 0.0144(9) Uani 1 1 d . . .
C20 C 0.5942(4) 0.7584(4) 0.5430(3) 0.0165(10) Uani 1 1 d . . .
H20 H 0.5229 0.7600 0.5207 0.020 Uiso 1 1 calc R . .
C21 C 0.6765(2) 0.7057(2) 0.49282(17) 0.0167(10) Uani 1 1 d . . .
H21 H 0.6604 0.6692 0.4365 0.020 Uiso 1 1 calc R . .
C22 C 0.7832(2) 0.7053(2) 0.52378(17) 0.0145(9) Uani 1 1 d R . .
C23 C 0.8041(2) 0.7558(2) 0.60663(17) 0.0156(9) Uani 1 1 d R . .
H23 H 0.8760 0.7567 0.6288 0.019 Uiso 1 1 calc R . .
C24 C 0.7200(4) 0.8052(3) 0.6574(3) 0.0162(9) Uani 1 1 d . . .
H24 H 0.7343 0.8370 0.7146 0.019 Uiso 1 1 calc R . .
C25 C 0.8716(4) 0.6500(3) 0.4624(3) 0.0148(9) Uani 1 1 d . . .
C26 C 0.9826(4) 0.6452(4) 0.5059(3) 0.0187(10) Uani 1 1 d . . .
C27 C 0.8935(2) 0.7106(2) 0.40684(18) 0.0184(10) Uani 1 1 d . . .
C28 C 0.8358(2) 0.5428(2) 0.41275(18) 0.0146(9) Uani 1 1 d R . .
C29 C 0.7744(2) 0.4916(2) 0.45212(18) 0.0165(9) Uani 1 1 d R . .
H29 H 0.7479 0.5258 0.5056 0.020 Uiso 1 1 calc R . .
C30 C 0.7518(4) 0.3915(4) 0.4142(3) 0.0169(10) Uani 1 1 d . . .
H30 H 0.7120 0.3575 0.4426 0.020 Uiso 1 1 calc R . .
C31 C 0.7870(4) 0.3407(4) 0.3347(3) 0.0219(11) Uani 1 1 d . . .
C32 C 0.8450(5) 0.3925(4) 0.2945(3) 0.0258(12) Uani 1 1 d . . .
H32 H 0.8667 0.3595 0.2395 0.031 Uiso 1 1 calc R . .
C33 C 0.8713(3) 0.4914(2) 0.33383(19) 0.0202(10) Uani 1 1 d . . .
H33 H 0.9143 0.5247 0.3064 0.024 Uiso 1 1 calc R . .
C34 C 0.7657(3) 0.2313(2) 0.29468(19) 0.0226(11) Uani 1 1 d R . .
C35 C 0.7047(3) 0.9328(2) 0.88382(19) 0.0221(11) Uani 1 1 d R . .
H35 H 0.6681 0.8708 0.8584 0.027 Uiso 1 1 calc R . .
C36 C 0.8149(5) 0.9342(5) 0.9054(5) 0.0375(15) Uani 1 1 d . . .
H36 H 0.8531 0.8744 0.8928 0.045 Uiso 1 1 calc R . .
C37 C 0.8697(5) 1.0245(5) 0.9458(5) 0.0402(15) Uani 1 1 d U . .
C38 C 0.8092(5) 1.1086(5) 0.9597(5) 0.0387(16) Uani 1 1 d . . .
H38 H 0.8428 1.1716 0.9872 0.046 Uiso 1 1 calc R . .
C39 C 0.7001(4) 1.1012(4) 0.9338(3) 0.0267(12) Uani 1 1 d . . .
H39 H 0.6614 1.1600 0.9426 0.032 Uiso 1 1 calc R . .
C40 C 0.9900(4) 1.0260(4) 0.9700(3) 0.056(2) Uani 1 1 d RU . .
H40A H 1.0168 1.0951 0.9952 0.068 Uiso 1 1 calc R . .
H40B H 1.0332 0.9938 0.9200 0.068 Uiso 1 1 calc R . .
C41B C 0.2611(8) 1.0270(7) 0.5432(6) 0.017(2) Uani 0.486(8) 1 d P A 2
H41B H 0.2503 1.0878 0.5869 0.020 Uiso 0.486(8) 1 calc PR A 2
C41A C 0.3696(8) 0.9811(7) 0.5280(6) 0.019(2) Uani 0.514(8) 1 d P A 1
H41A H 0.4329 1.0106 0.5606 0.023 Uiso 0.514(8) 1 calc PR A 1
C42A C 0.3640(8) 0.9738(7) 0.4479(6) 0.017(2) Uani 0.514(8) 1 d P A 1
H42A H 0.4238 0.9978 0.4253 0.021 Uiso 0.514(8) 1 calc PR A 1
C42B C 0.2529(8) 1.0245(7) 0.4622(6) 0.017(2) Uani 0.486(8) 1 d P A 2
H42B H 0.2377 1.0818 0.4506 0.021 Uiso 0.486(8) 1 calc PR A 2
C43 C 0.2688(4) 0.9303(3) 0.3974(3) 0.0195(10) Uani 1 1 d . . .
C44A C 0.1919(4) 0.8855(3) 0.4344(3) 0.021(2) Uani 0.514(8) 1 d PR A 1
H44A H 0.1319 0.8470 0.4027 0.025 Uiso 0.514(8) 1 calc PR A 1
C44B C 0.2784(9) 0.8515(7) 0.4161(6) 0.020(2) Uani 0.486(8) 1 d P A 2
H44B H 0.2815 0.7884 0.3739 0.024 Uiso 0.486(8) 1 calc PR A 2
C45B C 0.2842(8) 0.8604(7) 0.4981(6) 0.016(2) Uani 0.486(8) 1 d P A 2
H45B H 0.2886 0.8016 0.5094 0.019 Uiso 0.486(8) 1 calc PR A 2
C45A C 0.2037(9) 0.8974(7) 0.5163(6) 0.022(2) Uani 0.514(8) 1 d P A 1
H45A H 0.1496 0.8682 0.5396 0.026 Uiso 0.514(8) 1 calc PR A 1
C46 C 0.2680(4) 0.9241(4) 0.3098(3) 0.0227(11) Uani 1 1 d . A .
H46A H 0.3398 0.8995 0.2855 0.027 Uiso 1 1 calc R . .
H46B H 0.2604 0.9913 0.3091 0.027 Uiso 1 1 calc R . .
C47 C 0.1760(3) 0.8576(3) 0.25568(19) 0.0242(11) Uani 1 1 d . . .
H47A H 0.1947 0.8418 0.1974 0.029 Uiso 1 1 calc R A .
H47B H 0.1734 0.7950 0.2657 0.029 Uiso 1 1 calc R . .
C48 C 0.0630(3) 0.9014(3) 0.26976(19) 0.0199(10) Uani 1 1 d RD A .
C49A C -0.0235(3) 0.8610(3) 0.29327(19) 0.032(3) Uani 0.502(10) 1 d PRD A 1
H49A H -0.0148 0.8020 0.3039 0.039 Uiso 0.502(10) 1 calc PR A 1
C50A C -0.1246(9) 0.9035(7) 0.3023(3) 0.031(3) Uani 0.502(10) 1 d PD A 1
H50A H -0.1833 0.8709 0.3184 0.037 Uiso 0.502(10) 1 calc PR A 1
C51A C -0.0660(8) 1.0298(7) 0.2653(5) 0.021(2) Uani 0.502(10) 1 d PD A 1
H51A H -0.0823 1.0878 0.2551 0.026 Uiso 0.502(10) 1 calc PR A 1
C52A C 0.0400(8) 0.9948(7) 0.2536(4) 0.023(3) Uani 0.502(10) 1 d PD A 1
H52A H 0.0965 1.0281 0.2359 0.027 Uiso 0.502(10) 1 calc PR A 1
C49B C -0.0282(6) 0.8462(5) 0.2279(4) 0.024(3) Uani 0.498(10) 1 d PD A 2
H49B H -0.0206 0.7794 0.1931 0.029 Uiso 0.498(10) 1 calc PR A 2
C50B C -0.1301(6) 0.8892(5) 0.2372(4) 0.023(3) Uani 0.498(10) 1 d PRD A 2
H50B H -0.1907 0.8522 0.2053 0.028 Uiso 0.498(10) 1 calc PR A 2
C51B C -0.0584(9) 1.0326(8) 0.3252(6) 0.025(3) Uani 0.498(10) 1 d PD A 2
H51B H -0.0664 1.1002 0.3577 0.030 Uiso 0.498(10) 1 calc PR A 2
C52B C 0.0457(8) 0.9966(8) 0.3193(6) 0.024(3) Uani 0.498(10) 1 d PD A 2
H52B H 0.1053 1.0375 0.3493 0.029 Uiso 0.498(10) 1 calc PR A 2
C55 C 0.7249(7) 0.4098(6) 0.0613(5) 0.056(2) Uani 1 1 d . . .
C53 C 0.6630(13) 0.5532(12) 0.0416(9) 0.120(5) Uani 1 1 d U . .
H53A H 0.6897 0.5198 -0.0142 0.181 Uiso 1 1 calc R . .
H53B H 0.6875 0.6225 0.0616 0.181 Uiso 1 1 calc R . .
H53C H 0.5824 0.5492 0.0410 0.181 Uiso 1 1 calc R . .
C54 C 0.7190(4) 0.5614(3) 0.1777(2) 0.069(2) Uani 1 1 d U . .
H54A H 0.7458 0.5170 0.2041 0.103 Uiso 1 1 calc R . .
H54B H 0.6484 0.5882 0.2013 0.103 Uiso 1 1 calc R . .
H54C H 0.7727 0.6154 0.1868 0.103 Uiso 1 1 calc R . .
N4 N 0.7045(4) 0.5088(3) 0.0924(2) 0.0547(17) Uani 1 1 d R . .
O11 O 0.7147(5) 0.3547(3) -0.0071(3) 0.088(2) Uani 1 1 d R . .
OW1 O 0.9703(4) 0.2077(4) 0.1351(3) 0.082(4) Uani 0.50 1 d PRU . .
OW2 O 0.3405(4) 0.7206(5) 0.8572(3) 0.064(6) Uani 0.25 1 d PRU . .
OW3 O 0.0103(6) 1.5067(5) 1.0453(3) 0.065(6) Uani 0.25 1 d PRU . .
OW4 O -0.0077(5) 1.3880(6) 1.1094(3) 0.071(7) Uani 0.25 1 d PRU . .
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'
F F 0.0727 0.0534 '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'
Ni Ni -3.0029 0.5091 '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'
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
O5 Ni1 O4 90.6 . 2_687
O5 Ni1 O8 86.2 . 2_666
O4 Ni1 O8 175.96(5) 2_687 2_666
O5 Ni1 N2 83.8 . .
O4 Ni1 N2 90.2 2_687 .
O8 Ni1 N2 92.0 2_666 .
O5 Ni1 N3 172.9 . 2_576
O4 Ni1 N3 90.0 2_687 2_576
O8 Ni1 N3 93.4 2_666 2_576
N2 Ni1 N3 89.1 . 2_576
O5 Ni1 O9 98.3 . .
O4 Ni1 O9 88.8 2_687 .
O8 Ni1 O9 89.1 2_666 .
N2 Ni1 O9 177.62(5) . .
N3 Ni1 O9 88.7 2_576 .
O3 Ni2 O6 96.6 2_687 .
O3 Ni2 O2 85.2 2_687 .
O6 Ni2 O2 175.4 . .
O3 Ni2 O10W 174.5 2_687 .
O6 Ni2 O10W 88.2 . .
O2 Ni2 O10W 90.2 . .
O3 Ni2 O9 90.2 2_687 .
O6 Ni2 O9 92.5 . .
O2 Ni2 O9 91.7 . .
O10W Ni2 O9 87.0 . .
O3 Ni2 N1 91.8 2_687 .
O6 Ni2 N1 85.8 . .
O2 Ni2 N1 89.9 . .
O10W Ni2 N1 91.2 . .
O9 Ni2 N1 177.6 . .
C1 O2 Ni2 125.6 . .
C17 O3 Ni2 136.9(2) . 2_687
C17 O4 Ni1 128.8(2) . 2_687
C18 O5 Ni1 131.8(2) . .
C18 O6 Ni2 129.0(2) . .
C34 O8 Ni1 129.94(15) . 2_666
Ni2 O9 Ni1 114.03(3) . .
C39 N1 C35 116.9(2) . .
C39 N1 Ni2 124.8(2) . .
C35 N1 Ni2 118.13(14) . .
C45A N2 C45B 50.5(6) . .
C45A N2 C41B 91.0(6) . .
C45B N2 C41B 115.4(6) . .
C45A N2 C41A 119.7(6) . .
C45B N2 C41A 89.8(6) . .
C41B N2 C41A 64.6(6) . .
C45A N2 Ni1 123.1(5) . .
C45B N2 Ni1 124.1(4) . .
C41B N2 Ni1 120.4(4) . .
C41A N2 Ni1 116.5(4) . .
C50A N3 C51B 97.0(6) . .
C50A N3 C51A 118.4(6) . .
C51B N3 C51A 46.0(5) . .
C50A N3 C50B 47.8(3) . .
C51B N3 C50B 114.7(6) . .
C51A N3 C50B 98.1(5) . .
C50A N3 Ni1 120.1(5) . 2_576
C51B N3 Ni1 123.1(5) . 2_576
C51A N3 Ni1 121.5(4) . 2_576
C50B N3 Ni1 122.1(3) . 2_576
O1 C1 O2 126.3 . .
O1 C1 C2 118.3 . .
O2 C1 C2 115.3 . .
C3 C2 C7 119.0(2) . .
C3 C2 C1 120.7 . .
C7 C2 C1 120.3(2) . .
C2 C3 C4 120.2 . .
C3 C4 C5 120.6(2) . .
C6 C5 C4 118.5(4) . .
C6 C5 C8 124.3(5) . .
C4 C5 C8 117.2(4) . .
C7 C6 C5 120.3(5) . .
C6 C7 C2 121.2(5) . .
C9 C8 C11 107.1(4) . .
C9 C8 C5 113.1(4) . .
C11 C8 C5 111.8(4) . .
C9 C8 C10 107.1(3) . .
C11 C8 C10 111.8(4) . .
C5 C8 C10 106.0(4) . .
F6 C9 F4 107.4(2) . .
F6 C9 F5 104.90(19) . .
F4 C9 F5 106.0(2) . .
F6 C9 C8 112.9(3) . .
F4 C9 C8 114.3(3) . .
F5 C9 C8 110.6(3) . .
F1 C10 F2 108.8(2) . .
F1 C10 F3 107.9(2) . .
F2 C10 F3 106.25(19) . .
F1 C10 C8 111.4(3) . .
F2 C10 C8 110.3(3) . .
F3 C10 C8 112.0(3) . .
C12 C11 C16 118.67(18) . .
C12 C11 C8 122.9(2) . .
C16 C11 C8 118.3(3) . .
C11 C12 C13 120.9(2) . .
C14 C13 C12 120.4(4) . .
C13 C14 C15 118.8(4) . .
C13 C14 C17 120.6(4) . .
C15 C14 C17 120.6(4) . .
C16 C15 C14 120.4(2) . .
C15 C16 C11 120.72(18) . .
O4 C17 O3 127.6(4) . .
O4 C17 C14 116.7(4) . .
O3 C17 C14 115.7(4) . .
O5 C18 O6 127.8(4) . .
O5 C18 C19 116.1(4) . .
O6 C18 C19 116.1(4) . .
C24 C19 C20 119.0(4) . .
C24 C19 C18 120.7(4) . .
C20 C19 C18 120.3(4) . .
C21 C20 C19 119.9(4) . .
C20 C21 C22 121.0(2) . .
C23 C22 C21 118.6 . .
C23 C22 C25 123.8(2) . .
C21 C22 C25 117.5(2) . .
C22 C23 C24 120.1(2) . .
C19 C24 C23 121.3(4) . .
C28 C25 C22 112.0(3) . .
C28 C25 C27 112.5(3) . .
C22 C25 C27 106.4(3) . .
C28 C25 C26 106.3(3) . .
C22 C25 C26 112.3(4) . .
C27 C25 C26 107.4(3) . .
F11 C26 F10 108.2(3) . .
F11 C26 F12 107.1(3) . .
F10 C26 F12 107.2(4) . .
F11 C26 C25 111.4(4) . .
F10 C26 C25 110.3(4) . .
F12 C26 C25 112.4(4) . .
F8 C27 F9 105.69(19) . .
F8 C27 F7 107.04(19) . .
F9 C27 F7 107.1(2) . .
F8 C27 C25 111.8(3) . .
F9 C27 C25 113.3(3) . .
F7 C27 C25 111.5(3) . .
C33 C28 C29 118.28(17) . .
C33 C28 C25 123.1(3) . .
C29 C28 C25 118.3(2) . .
C30 C29 C28 120.9(2) . .
C29 C30 C31 120.4(4) . .
C32 C31 C30 118.6(5) . .
C32 C31 C34 121.0(4) . .
C30 C31 C34 120.3(4) . .
C33 C32 C31 120.8(5) . .
C32 C33 C28 120.9(3) . .
O8 C34 O7 126.0(2) . .
O8 C34 C31 116.6(3) . .
O7 C34 C31 117.3(3) . .
N1 C35 C36 123.5(4) . .
C35 C36 C37 119.4(5) . .
C38 C37 C36 116.8(6) . .
C38 C37 C40 123.8(6) . .
C36 C37 C40 119.4(6) . .
C39 C38 C37 120.4(6) . .
N1 C39 C38 123.0(5) . .
C37 C40 C40 112.9(5) . 2_777
N2 C41B C42B 123.0(8) . .
C42A C41A N2 120.6(8) . .
C41A C42A C43 120.8(8) . .
C41B C42B C43 116.8(8) . .
C44B C43 C44A 50.5(5) . .
C44B C43 C42A 89.8(7) . .
C44A C43 C42A 114.2(4) . .
C44B C43 C42B 119.3(7) . .
C44A C43 C42B 90.1(4) . .
C42A C43 C42B 64.1(6) . .
C44B C43 C46 121.5(6) . .
C44A C43 C46 127.0(3) . .
C42A C43 C46 118.2(5) . .
C42B C43 C46 119.2(6) . .
C45A C44A C43 120.4(5) . .
C43 C44B C45B 119.9(9) . .
N2 C45B C44B 124.7(8) . .
N2 C45A C44A 123.3(8) . .
C43 C46 C47 114.5(4) . .
C48 C47 C46 114.6(2) . .
C49A C48 C52B 97.2(4) . .
C49A C48 C49B 46.9(3) . .
C52B C48 C49B 117.0(6) . .
C49A C48 C47 124.0 . .
C52B C48 C47 122.8(5) . .
C49B C48 C47 120.1(3) . .
C49A C48 C52A 115.4(4) . .
C52B C48 C52A 46.3(4) . .
C49B C48 C52A 97.6(5) . .
C47 C48 C52A 120.5(4) . .
C48 C49A C50A 120.7(5) . .
N3 C50A C49A 125.9(8) . .
N3 C51A C52A 121.7(8) . .
C51A C52A C48 117.8(8) . .
C50B C49B C48 119.5(3) . .
N3 C50B C49B 122.6(3) . .
N3 C51B C52B 126.4(9) . .
C48 C52B C51B 119.3(9) . .
O11 C55 N4 128.0(9) . .
C53 N4 C55 119.6(8) . .
C53 N4 C54 121.2(7) . .
C55 N4 C54 119.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O5 2.0355 .
Ni1 O4 2.0396 2_687
Ni1 O8 2.0773 2_666
Ni1 N2 2.0971 .
Ni1 N3 2.0987 2_576
Ni1 O9 2.1070 .
Ni2 O3 2.0251 2_687
Ni2 O6 2.0284 .
Ni2 O2 2.0799 .
Ni2 O10W 2.0818 .
Ni2 O9 2.0825 .
Ni2 N1 2.0887 .
F1 C10 1.311(3) .
F2 C10 1.329(3) .
F3 C10 1.348(3) .
F4 C9 1.337(3) .
F5 C9 1.363(3) .
F6 C9 1.333(3) .
F7 C27 1.350(3) .
F8 C27 1.333(3) .
F9 C27 1.346(3) .
F10 C26 1.336(5) .
F11 C26 1.323(5) .
F12 C26 1.343(5) .
O1 C1 1.2447 .
O2 C1 1.2701 .
O3 C17 1.266(5) .
O3 Ni2 2.0251 2_687
O4 C17 1.260(5) .
O4 Ni1 2.0396 2_687
O5 C18 1.247(5) .
O6 C18 1.256(5) .
O7 C34 1.270(3) .
O8 C34 1.246(3) .
O8 Ni1 2.0773 2_666
N1 C39 1.339(5) .
N1 C35 1.347(3) .
N2 C45A 1.278(10) .
N2 C45B 1.339(9) .
N2 C41B 1.371(10) .
N2 C41A 1.385(10) .
N3 C50A 1.286(11) .
N3 C51B 1.297(11) .
N3 C51A 1.355(10) .
N3 C50B 1.375(7) .
N3 Ni1 2.0987 2_576
C1 C2 1.5172 .
C2 C3 1.3807 .
C2 C7 1.383(5) .
C3 C4 1.3930 .
C4 C5 1.398(5) .
C5 C6 1.389(8) .
C5 C8 1.543(7) .
C6 C7 1.381(7) .
C8 C9 1.522(6) .
C8 C11 1.535(6) .
C8 C10 1.582(7) .
C11 C12 1.3827 .
C11 C16 1.397(5) .
C12 C13 1.390(6) .
C13 C14 1.390(7) .
C14 C15 1.399(6) .
C14 C17 1.499(6) .
C15 C16 1.3829 .
C18 C19 1.511(6) .
C19 C24 1.380(7) .
C19 C20 1.393(7) .
C20 C21 1.386(6) .
C21 C22 1.3998 .
C22 C23 1.3848 .
C22 C25 1.544(5) .
C23 C24 1.392(6) .
C25 C28 1.540(5) .
C25 C27 1.554(5) .
C25 C26 1.557(7) .
C28 C33 1.388(4) .
C28 C29 1.3969 .
C29 C30 1.387(5) .
C30 C31 1.394(7) .
C31 C32 1.391(7) .
C31 C34 1.508(6) .
C32 C33 1.384(6) .
C35 C36 1.385(7) .
C36 C37 1.399(10) .
C37 C38 1.387(10) .
C37 C40 1.515(7) .
C38 C39 1.386(7) .
C40 C40 1.520(9) 2_777
C41B C42B 1.406(14) .
C41A C42A 1.367(14) .
C42A C43 1.436(10) .
C42B C43 1.447(11) .
C43 C44B 1.311(12) .
C43 C44A 1.4202 .
C43 C46 1.503(7) .
C44A C45A 1.384(11) .
C44B C45B 1.392(14) .
C46 C47 1.535(6) .
C47 C48 1.5094 .
C48 C49A 1.3355 .
C48 C52B 1.365(12) .
C48 C49B 1.391(8) .
C48 C52A 1.519(11) .
C49A C50A 1.371(11) .
C51A C52A 1.384(15) .
C49B C50B 1.3822 .
C51B C52B 1.369(15) .
C55 O11 1.178(9) .
C55 N4 1.373(9) .
C53 N4 1.374(14) .
C54 N4 1.4159 .
OW3 OW3 1.543(9) 2_587
