#------------------------------------------------------------------------------
#$Date: 2018-09-26 20:45:16 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/87/7118791.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_7118791
loop_
_publ_author_name
'Altmann, Philipp J.'
'Pöthig, Alexander'
_publ_section_title
;
 Capsoplexes: encapsulating complexes via guest recognition.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9089
_journal_page_last               9092
_journal_paper_doi               10.1039/c6cc00507a
_journal_volume                  52
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety
'2(C26 H26 N12 Ni2), 3(F6 P), 4(C3 H7 N O), Cl'
_chemical_formula_sum            'C64 H80 Cl F18 N28 Ni4 O4 P3'
_chemical_formula_weight         2010.68
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-01-17 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.632(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.233(3)
_cell_length_b                   31.342(5)
_cell_length_c                   15.432(2)
_cell_measurement_reflns_used    4698
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.8042
_cell_measurement_theta_min      2.5994
_cell_volume                     7814(2)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36056
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         6903
_refine_ls_number_restraints     203
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0383P)²+2.6705P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                4585
_reflns_number_total             6903
_reflns_threshold_expression     i>2σ(i)
_cod_data_source_file            c6cc00507a2.cif
_cod_data_source_block           altph28_0m
_cod_depositor_comments
'Adding full bibliography for 7118788--7118791.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7118791
_shelxl_version_number           2014/6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.33586(3) 0.31013(2) 0.22657(3) 0.01837(14) Uani 1 1 d . . . . .
N1 N 0.2902(2) 0.36526(10) 0.23314(18) 0.0201(8) Uani 1 1 d . . . . .
N2 N 0.3177(2) 0.39637(10) 0.29058(18) 0.0204(8) Uani 1 1 d . . . . .
Ni2 Ni 0.40838(3) 0.39121(2) 0.37863(3) 0.01982(14) Uani 1 1 d . . . . .
N3 N 0.3677(2) 0.47890(10) 0.34708(19) 0.0244(8) Uani 1 1 d . . . . .
N4 N 0.4987(2) 0.47618(10) 0.37602(19) 0.0239(8) Uani 1 1 d . . . . .
N5 N 0.5697(2) 0.39809(10) 0.4758(2) 0.0238(8) Uani 1 1 d . . . . .
N6 N 0.4818(2) 0.36610(10) 0.54779(19) 0.0214(8) Uani 1 1 d . . . . .
N7 N 0.37287(19) 0.33524(9) 0.40798(18) 0.0182(8) Uani 1 1 d . . . . .
N8 N 0.34109(19) 0.30526(10) 0.35026(18) 0.0180(7) Uani 1 1 d . . . . .
N9 N 0.33570(19) 0.22234(10) 0.27440(18) 0.0188(8) Uani 1 1 d . . . . .
N10 N 0.4150(2) 0.23299(10) 0.17405(18) 0.0189(8) Uani 1 1 d . . . . .
N11 N 0.3385(2) 0.29006(10) 0.03370(19) 0.0224(8) Uani 1 1 d . . . . .
N12 N 0.2382(2) 0.32841(10) 0.06895(19) 0.0231(8) Uani 1 1 d . . . . .
C1 C 0.1795(2) 0.35131(13) 0.1189(2) 0.0253(10) Uani 1 1 d . . . . .
H1A H 0.1457 0.3304 0.1480 0.030 Uiso 1 1 calc R U . . .
H1B H 0.1416 0.3685 0.0786 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2231(2) 0.37992(13) 0.1857(2) 0.0215(9) Uani 1 1 d . . . . .
C3 C 0.2045(3) 0.42080(13) 0.2123(2) 0.0236(10) Uani 1 1 d . . . . .
H3 H 0.1597 0.4385 0.1905 0.028 Uiso 1 1 calc R U . . .
C4 C 0.2662(3) 0.42980(13) 0.2781(2) 0.0249(10) Uani 1 1 d . . . . .
C5 C 0.2808(3) 0.46757(13) 0.3360(2) 0.0258(10) Uani 1 1 d . . . . .
H5A H 0.2482 0.4921 0.3107 0.031 Uiso 1 1 calc R U . . .
H5B H 0.2616 0.4611 0.3936 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4303(3) 0.45059(13) 0.3676(2) 0.0219(10) Uani 1 1 d . . . . .
C7 C 0.3962(3) 0.52018(13) 0.3440(3) 0.0314(11) Uani 1 1 d . . . . .
H7 H 0.3637 0.5450 0.3311 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4777(3) 0.51861(13) 0.3624(2) 0.0318(11) Uani 1 1 d . . . . .
H8 H 0.5146 0.5422 0.3657 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5863(3) 0.46557(13) 0.3988(3) 0.0288(11) Uani 1 1 d . . . . .
H9A H 0.6044 0.4783 0.4563 0.035 Uiso 1 1 calc R U . . .
H9B H 0.6194 0.4789 0.3555 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6050(3) 0.41895(13) 0.4026(2) 0.0269(10) Uani 1 1 d . . . . .
H10A H 0.5822 0.4054 0.3474 0.032 Uiso 1 1 calc R U . . .
H10B H 0.6657 0.4148 0.4086 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4902(3) 0.38593(12) 0.4712(2) 0.0221(10) Uani 1 1 d . . . . .
C12 C 0.6114(3) 0.38570(12) 0.5546(2) 0.0274(10) Uani 1 1 d . . . . .
H12 H 0.6681 0.3906 0.5731 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5569(3) 0.36553(13) 0.5998(2) 0.0270(10) Uani 1 1 d . . . . .
H13 H 0.5674 0.3533 0.6561 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4065(3) 0.34412(12) 0.5666(2) 0.0234(10) Uani 1 1 d . . . . .
H14A H 0.3647 0.3652 0.5813 0.028 Uiso 1 1 calc R U . . .
H14B H 0.4187 0.3250 0.6173 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3728(2) 0.31839(13) 0.4886(2) 0.0203(9) Uani 1 1 d . . . . .
C16 C 0.3413(2) 0.27761(12) 0.4839(2) 0.0191(9) Uani 1 1 d . . . . .
H16 H 0.3347 0.2587 0.5308 0.023 Uiso 1 1 calc R U . . .
C17 C 0.3214(2) 0.27020(12) 0.3950(2) 0.0190(9) Uani 1 1 d . . . . .
C18 C 0.2850(2) 0.23262(12) 0.3458(2) 0.0219(9) Uani 1 1 d . . . . .
H18A H 0.2834 0.2078 0.3853 0.026 Uiso 1 1 calc R U . . .
H18B H 0.2276 0.2391 0.3217 0.026 Uiso 1 1 calc R U . . .
C19 C 0.3642(2) 0.25331(12) 0.2239(2) 0.0174(9) Uani 1 1 d . . . . .
C20 C 0.3674(3) 0.18291(12) 0.2551(2) 0.0226(10) Uani 1 1 d . . . . .
H20 H 0.3564 0.1564 0.2815 0.027 Uiso 1 1 calc R U . . .
C21 C 0.4172(2) 0.18963(13) 0.1914(2) 0.0223(9) Uani 1 1 d . . . . .
H21 H 0.4479 0.1687 0.1638 0.027 Uiso 1 1 calc R U . . .
C22 C 0.4629(2) 0.25636(13) 0.1138(2) 0.0235(10) Uani 1 1 d . . . . .
H22A H 0.5125 0.2395 0.1035 0.028 Uiso 1 1 calc R U . . .
H22B H 0.4819 0.2837 0.1410 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4139(3) 0.26543(13) 0.0278(2) 0.0251(10) Uani 1 1 d . . . . .
H23A H 0.4497 0.2811 -0.0097 0.030 Uiso 1 1 calc R U . . .
H23B H 0.3989 0.2379 -0.0012 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3088(2) 0.30936(12) 0.1039(2) 0.0198(9) Uani 1 1 d . . . . .
C25 C 0.2857(3) 0.29715(13) -0.0415(2) 0.0275(11) Uani 1 1 d . . . . .
H25 H 0.2931 0.2868 -0.0981 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2233(3) 0.32101(13) -0.0199(2) 0.0272(11) Uani 1 1 d . . . . .
H26 H 0.1776 0.3310 -0.0577 0.033 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5000 0.34836(4) 0.2500 0.0208(3) Uani 1 2 d S T P . .
O1 O -0.0162(2) 0.34192(11) 0.51912(18) 0.0472(9) Uani 1 1 d . . . . .
N13 N 0.0821(2) 0.35779(10) 0.4292(2) 0.0242(8) Uani 1 1 d . . . . .
C27 C 0.1602(3) 0.34678(15) 0.3971(3) 0.0387(12) Uani 1 1 d . . . . .
H27A H 0.1503 0.3370 0.3366 0.058 Uiso 1 1 calc R U . . .
H27B H 0.1869 0.3240 0.4331 0.058 Uiso 1 1 calc R U . . .
H27C H 0.1963 0.3719 0.3998 0.058 Uiso 1 1 calc R U . . .
C28 C 0.0373(4) 0.39301(17) 0.3877(4) 0.090(2) Uani 1 1 d . . . . .
H28A H 0.0766 0.4135 0.3671 0.134 Uiso 1 1 calc R U . . .
H28B H 0.0045 0.4070 0.4296 0.134 Uiso 1 1 calc R U . . .
H28C H 0.0005 0.3825 0.3382 0.134 Uiso 1 1 calc R U . . .
C29 C 0.0495(3) 0.33560(16) 0.4892(3) 0.0413(13) Uani 1 1 d . . . . .
H29 H 0.0808 0.3118 0.5121 0.050 Uiso 1 1 calc R U . . .
O2 O 0.2076(13) 0.5753(6) 0.4835(15) 0.045(4) Uani 0.443(14) 1 d D U P A 1
N14 N 0.0981(12) 0.5419(6) 0.4238(11) 0.036(4) Uani 0.443(14) 1 d D U P A 1
C30 C 0.1717(14) 0.5423(8) 0.4713(18) 0.056(7) Uani 0.443(14) 1 d D U P A 1
H30 H 0.1951 0.5166 0.4951 0.067 Uiso 0.443(14) 1 calc R U P A 1
C31 C 0.0335(8) 0.5128(4) 0.4389(11) 0.062(5) Uani 0.443(14) 1 d D U P A 1
H31A H 0.0123 0.4994 0.3839 0.093 Uiso 0.443(14) 1 calc R U P A 1
H31B H -0.0114 0.5283 0.4632 0.093 Uiso 0.443(14) 1 calc R U P A 1
H31C H 0.0551 0.4908 0.4802 0.093 Uiso 0.443(14) 1 calc R U P A 1
C32 C 0.0853(15) 0.5676(6) 0.3466(15) 0.054(7) Uani 0.443(14) 1 d D U P A 1
H32A H 0.0764 0.5490 0.2954 0.082 Uiso 0.443(14) 1 calc R U P A 1
H32B H 0.1340 0.5855 0.3417 0.082 Uiso 0.443(14) 1 calc R U P A 1
H32C H 0.0366 0.5857 0.3500 0.082 Uiso 0.443(14) 1 calc R U P A 1
O2A O 0.2230(12) 0.5690(7) 0.4673(15) 0.099(9) Uani 0.557(14) 1 d D U P A 2
N14A N 0.1055(10) 0.5431(5) 0.3972(9) 0.038(3) Uani 0.557(14) 1 d D U P A 2
C30A C 0.1658(8) 0.5450(5) 0.4625(11) 0.031(4) Uani 0.557(14) 1 d D U P A 2
H30A H 0.1629 0.5255 0.5092 0.037 Uiso 0.557(14) 1 calc R U P A 2
C31A C 0.0709(8) 0.5039(3) 0.3645(10) 0.085(6) Uani 0.557(14) 1 d D U P A 2
H31D H 0.0742 0.5024 0.3015 0.128 Uiso 0.557(14) 1 calc R U P A 2
H31E H 0.0129 0.5021 0.3766 0.128 Uiso 0.557(14) 1 calc R U P A 2
H31F H 0.1020 0.4800 0.3929 0.128 Uiso 0.557(14) 1 calc R U P A 2
C32A C 0.0772(14) 0.5820(5) 0.3548(13) 0.054(5) Uani 0.557(14) 1 d D U P A 2
H32D H 0.0861 0.5806 0.2930 0.081 Uiso 0.557(14) 1 calc R U P A 2
H32E H 0.1081 0.6062 0.3820 0.081 Uiso 0.557(14) 1 calc R U P A 2
H32F H 0.0180 0.5858 0.3606 0.081 Uiso 0.557(14) 1 calc R U P A 2
P1 P 0.5000 0.24578(5) 0.7500 0.0319(4) Uani 1 2 d S T P . .
F1 F 0.5838(2) 0.24621(13) 0.7077(3) 0.1115(14) Uani 1 1 d . . . . .
F2 F 0.5000 0.19587(12) 0.7500 0.0944(19) Uani 1 2 d S T P . .
F3 F 0.5000 0.29643(11) 0.7500 0.0662(14) Uani 1 2 d S T P . .
F4 F 0.4525(2) 0.24606(9) 0.65569(17) 0.0745(11) Uani 1 1 d . . . . .
P2 P 0.2327(6) 0.4332(3) 0.6400(6) 0.044(2) Uani 0.425(15) 1 d D U P B 3
F5 F 0.3305(5) 0.4305(3) 0.6500(8) 0.056(3) Uani 0.425(15) 1 d D U P B 3
F6 F 0.1346(6) 0.4369(5) 0.6321(9) 0.068(3) Uani 0.425(15) 1 d D U P B 3
F7 F 0.2324(11) 0.4389(3) 0.5370(6) 0.062(3) Uani 0.425(15) 1 d D U P B 3
F8 F 0.2273(10) 0.3823(3) 0.6282(9) 0.053(3) Uani 0.425(15) 1 d D U P B 3
F9 F 0.2315(7) 0.4277(4) 0.7432(6) 0.050(3) Uani 0.425(15) 1 d D U P B 3
F10 F 0.2426(9) 0.4830(3) 0.6546(9) 0.054(3) Uani 0.425(15) 1 d D U P B 3
P2A P 0.2194(4) 0.4290(2) 0.6236(5) 0.0322(14) Uani 0.575(15) 1 d D U P B 4
F5A F 0.3097(5) 0.4384(2) 0.5974(9) 0.075(3) Uani 0.575(15) 1 d D U P B 4
F6A F 0.1277(4) 0.4179(3) 0.6462(5) 0.045(2) Uani 0.575(15) 1 d D U P B 4
F7A F 0.1829(7) 0.4393(2) 0.5254(4) 0.054(2) Uani 0.575(15) 1 d D U P B 4
F8A F 0.2284(6) 0.3800(2) 0.5960(7) 0.041(2) Uani 0.575(15) 1 d D U P B 4
F9A F 0.2547(7) 0.4176(3) 0.7209(6) 0.068(3) Uani 0.575(15) 1 d D U P B 4
F10A F 0.2062(7) 0.4775(2) 0.6483(7) 0.054(2) Uani 0.575(15) 1 d D U P B 4
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'
Cl Cl 0.1484 0.1585 ' 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'
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'
O O 0.0106 0.0060 ' 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'
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
C19 Ni1 N1 170.96(15) . .
C19 Ni1 C24 89.97(16) . .
N1 Ni1 C24 90.66(15) . .
C19 Ni1 N8 87.62(14) . .
N1 Ni1 N8 89.91(13) . .
C24 Ni1 N8 168.01(15) . .
C2 N1 N2 107.9(3) . .
C2 N1 Ni1 126.2(3) . .
N2 N1 Ni1 125.8(2) . .
C4 N2 N1 107.8(3) . .
C4 N2 Ni2 126.5(3) . .
N1 N2 Ni2 125.6(2) . .
C11 Ni2 C6 91.73(17) . .
C11 Ni2 N2 175.15(15) . .
C6 Ni2 N2 89.51(15) . .
C11 Ni2 N7 86.88(15) . .
C6 Ni2 N7 168.29(14) . .
N2 Ni2 N7 90.97(13) . .
C6 N3 C7 112.0(4) . .
C6 N3 C5 124.3(3) . .
C7 N3 C5 123.5(4) . .
C6 N4 C8 111.3(4) . .
C6 N4 C9 130.4(3) . .
C8 N4 C9 118.2(4) . .
C11 N5 C12 110.5(3) . .
C11 N5 C10 122.1(3) . .
C12 N5 C10 127.2(4) . .
C11 N6 C13 110.6(3) . .
C11 N6 C14 123.3(3) . .
C13 N6 C14 125.7(3) . .
C15 N7 N8 107.3(3) . .
C15 N7 Ni2 127.1(3) . .
N8 N7 Ni2 125.5(2) . .
C17 N8 N7 108.7(3) . .
C17 N8 Ni1 125.9(2) . .
N7 N8 Ni1 125.2(2) . .
C19 N9 C20 111.2(3) . .
C19 N9 C18 121.4(3) . .
C20 N9 C18 127.1(3) . .
C19 N10 C21 111.1(3) . .
C19 N10 C22 121.4(3) . .
C21 N10 C22 127.4(3) . .
C24 N11 C25 110.7(3) . .
C24 N11 C23 130.3(3) . .
C25 N11 C23 119.0(3) . .
C24 N12 C26 112.2(3) . .
C24 N12 C1 124.9(3) . .
C26 N12 C1 122.7(3) . .
N12 C1 C2 111.6(3) . .
N12 C1 H1A 109.3 . .
C2 C1 H1A 109.3 . .
N12 C1 H1B 109.3 . .
C2 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
N1 C2 C3 110.2(3) . .
N1 C2 C1 118.6(3) . .
C3 C2 C1 131.1(4) . .
C4 C3 C2 104.0(4) . .
C4 C3 H3 128.0 . .
C2 C3 H3 128.0 . .
N2 C4 C3 110.0(4) . .
N2 C4 C5 118.3(4) . .
C3 C4 C5 131.6(4) . .
N3 C5 C4 111.2(3) . .
N3 C5 H5A 109.4 . .
C4 C5 H5A 109.4 . .
N3 C5 H5B 109.4 . .
C4 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
N3 C6 N4 102.7(3) . .
N3 C6 Ni2 121.0(3) . .
N4 C6 Ni2 136.2(3) . .
C8 C7 N3 106.8(4) . .
C8 C7 H7 126.6 . .
N3 C7 H7 126.6 . .
C7 C8 N4 107.1(4) . .
C7 C8 H8 126.4 . .
N4 C8 H8 126.4 . .
N4 C9 C10 114.8(3) . .
N4 C9 H9A 108.6 . .
C10 C9 H9A 108.6 . .
N4 C9 H9B 108.6 . .
C10 C9 H9B 108.6 . .
H9A C9 H9B 107.5 . .
N5 C10 C9 111.9(3) . .
N5 C10 H10A 109.2 . .
C9 C10 H10A 109.2 . .
N5 C10 H10B 109.2 . .
C9 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
N5 C11 N6 105.2(3) . .
N5 C11 Ni2 128.8(3) . .
N6 C11 Ni2 125.9(3) . .
C13 C12 N5 107.4(4) . .
C13 C12 H12 126.3 . .
N5 C12 H12 126.3 . .
C12 C13 N6 106.2(3) . .
C12 C13 H13 126.9 . .
N6 C13 H13 126.9 . .
N6 C14 C15 109.9(3) . .
N6 C14 H14A 109.7 . .
C15 C14 H14A 109.7 . .
N6 C14 H14B 109.7 . .
C15 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
N7 C15 C16 110.5(3) . .
N7 C15 C14 119.6(3) . .
C16 C15 C14 130.0(3) . .
C15 C16 C17 104.7(3) . .
C15 C16 H16 127.6 . .
C17 C16 H16 127.6 . .
N8 C17 C16 108.8(3) . .
N8 C17 C18 118.9(3) . .
C16 C17 C18 132.3(3) . .
N9 C18 C17 109.3(3) . .
N9 C18 H18A 109.8 . .
C17 C18 H18A 109.8 . .
N9 C18 H18B 109.8 . .
C17 C18 H18B 109.8 . .
H18A C18 H18B 108.3 . .
N10 C19 N9 104.7(3) . .
N10 C19 Ni1 129.9(3) . .
N9 C19 Ni1 125.4(3) . .
C21 C20 N9 106.2(3) . .
C21 C20 H20 126.9 . .
N9 C20 H20 126.9 . .
C20 C21 N10 106.7(3) . .
C20 C21 H21 126.6 . .
N10 C21 H21 126.6 . .
N10 C22 C23 112.7(3) . .
N10 C22 H22A 109.0 . .
C23 C22 H22A 109.0 . .
N10 C22 H22B 109.0 . .
C23 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
N11 C23 C22 114.8(3) . .
N11 C23 H23A 108.6 . .
C22 C23 H23A 108.6 . .
N11 C23 H23B 108.6 . .
C22 C23 H23B 108.6 . .
H23A C23 H23B 107.6 . .
N12 C24 N11 103.3(3) . .
N12 C24 Ni1 119.6(3) . .
N11 C24 Ni1 136.8(3) . .
C26 C25 N11 107.6(4) . .
C26 C25 H25 126.2 . .
N11 C25 H25 126.2 . .
C25 C26 N12 106.2(4) . .
C25 C26 H26 126.9 . .
N12 C26 H26 126.9 . .
C29 N13 C28 120.1(4) . .
C29 N13 C27 122.9(4) . .
C28 N13 C27 116.9(3) . .
N13 C27 H27A 109.5 . .
N13 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N13 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N13 C28 H28A 109.5 . .
N13 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N13 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O1 C29 N13 127.6(5) . .
O1 C29 H29 116.2 . .
N13 C29 H29 116.2 . .
C30 N14 C31 123.3(13) . .
C30 N14 C32 119.8(16) . .
C31 N14 C32 116.4(12) . .
O2 C30 N14 119(2) . .
O2 C30 H30 120.3 . .
N14 C30 H30 120.3 . .
N14 C31 H31A 109.5 . .
N14 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N14 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N14 C32 H32A 109.5 . .
N14 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N14 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30A N14A C31A 122.7(13) . .
C30A N14A C32A 118.9(12) . .
C31A N14A C32A 118.3(10) . .
O2A C30A N14A 125.7(16) . .
O2A C30A H30A 117.2 . .
N14A C30A H30A 117.2 . .
N14A C31A H31D 109.5 . .
N14A C31A H31E 109.5 . .
H31D C31A H31E 109.5 . .
N14A C31A H31F 109.5 . .
H31D C31A H31F 109.5 . .
H31E C31A H31F 109.5 . .
N14A C32A H32D 109.5 . .
N14A C32A H32E 109.5 . .
H32D C32A H32E 109.5 . .
N14A C32A H32F 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
F2 P1 F1 90.49(17) . 2_656
F2 P1 F1 90.49(17) . .
F1 P1 F1 179.0(3) 2_656 .
F2 P1 F4 90.32(12) . 2_656
F1 P1 F4 88.9(2) 2_656 2_656
F1 P1 F4 91.1(2) . 2_656
F2 P1 F4 90.32(12) . .
F1 P1 F4 91.1(2) 2_656 .
F1 P1 F4 88.9(2) . .
F4 P1 F4 179.4(2) 2_656 .
F2 P1 F3 180.0 . .
F1 P1 F3 89.51(17) 2_656 .
F1 P1 F3 89.51(17) . .
F4 P1 F3 89.68(12) 2_656 .
F4 P1 F3 89.68(12) . .
F10 P2 F5 87.2(7) . .
F10 P2 F6 91.5(7) . .
F5 P2 F6 178.3(9) . .
F10 P2 F7 91.3(7) . .
F5 P2 F7 90.4(6) . .
F6 P2 F7 90.7(7) . .
F10 P2 F9 88.6(7) . .
F5 P2 F9 90.4(6) . .
F6 P2 F9 88.5(7) . .
F7 P2 F9 179.1(9) . .
F10 P2 F8 176.9(9) . .
F5 P2 F8 90.0(8) . .
F6 P2 F8 91.2(8) . .
F7 P2 F8 90.2(7) . .
F9 P2 F8 89.9(7) . .
F5A P2A F10A 91.9(5) . .
F5A P2A F9A 91.5(5) . .
F10A P2A F9A 91.9(5) . .
F5A P2A F6A 177.2(6) . .
F10A P2A F6A 90.3(5) . .
F9A P2A F6A 90.2(5) . .
F5A P2A F8A 90.0(5) . .
F10A P2A F8A 177.2(6) . .
F9A P2A F8A 90.1(5) . .
F6A P2A F8A 87.8(5) . .
F5A P2A F7A 89.2(5) . .
F10A P2A F7A 89.3(5) . .
F9A P2A F7A 178.6(6) . .
F6A P2A F7A 89.0(5) . .
F8A P2A F7A 88.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C19 1.841(4) .
Ni1 N1 1.887(3) .
Ni1 C24 1.901(4) .
Ni1 N8 1.909(3) .
N1 C2 1.333(5) .
N1 N2 1.363(4) .
N2 C4 1.342(5) .
N2 Ni2 1.910(3) .
Ni2 C11 1.860(4) .
Ni2 C6 1.905(4) .
Ni2 N7 1.915(3) .
N3 C6 1.363(5) .
N3 C7 1.376(5) .
N3 C5 1.449(5) .
N4 C6 1.366(5) .
N4 C8 1.384(5) .
N4 C9 1.469(5) .
N5 C11 1.341(5) .
N5 C12 1.388(5) .
N5 C10 1.470(5) .
N6 C11 1.354(4) .
N6 C13 1.392(5) .
N6 C14 1.458(5) .
N7 C15 1.351(4) .
N7 N8 1.361(4) .
N8 C17 1.353(4) .
N9 C19 1.355(4) .
N9 C20 1.382(5) .
N9 C18 1.475(4) .
N10 C19 1.342(5) .
N10 C21 1.385(5) .
N10 C22 1.465(5) .
N11 C24 1.369(5) .
N11 C25 1.391(5) .
N11 C23 1.458(5) .
N12 C24 1.356(5) .
N12 C26 1.389(4) .
N12 C1 1.471(5) .
C1 C2 1.491(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.388(5) .
C3 C4 1.383(5) .
C3 H3 0.9500 .
C4 C5 1.488(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C7 C8 1.327(6) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.492(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C12 C13 1.337(6) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.507(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.376(5) .
C16 C17 1.398(5) .
C16 H16 0.9500 .
C17 C18 1.492(5) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C20 C21 1.350(5) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.506(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C25 C26 1.328(6) .
C25 H25 0.9500 .
C26 H26 0.9500 .
O1 C29 1.220(5) .
N13 C29 1.310(5) .
N13 C28 1.437(5) .
N13 C27 1.448(5) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29 0.9500 .
O2 C30 1.192(15) .
N14 C30 1.339(13) .
N14 C31 1.426(14) .
N14 C32 1.436(14) .
C30 H30 0.9500 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O2A C30A 1.193(12) .
N14A C30A 1.336(11) .
N14A C31A 1.423(13) .
N14A C32A 1.438(13) .
C30A H30A 0.9500 .
C31A H31D 0.9800 .
C31A H31E 0.9800 .
C31A H31F 0.9800 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
P1 F2 1.565(4) .
P1 F1 1.565(4) 2_656
P1 F1 1.565(4) .
P1 F4 1.579(2) 2_656
P1 F4 1.579(2) .
P1 F3 1.587(4) .
P2 F10 1.581(10) .
P2 F5 1.584(10) .
P2 F6 1.589(10) .
P2 F7 1.598(10) .
P2 F9 1.604(10) .
P2 F8 1.609(10) .
P2A F5A 1.586(7) .
P2A F10A 1.588(7) .
P2A F9A 1.594(7) .
P2A F6A 1.599(7) .
P2A F8A 1.604(7) .
P2A F7A 1.606(7) .
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
C24 Ni1 N1 C2 36.9(3)
N8 Ni1 N1 C2 -131.2(3)
C24 Ni1 N1 N2 -146.9(3)
N8 Ni1 N1 N2 45.1(3)
C2 N1 N2 C4 0.6(4)
Ni1 N1 N2 C4 -176.3(3)
C2 N1 N2 Ni2 176.3(2)
Ni1 N1 N2 Ni2 -0.5(4)
C15 N7 N8 C17 0.1(4)
Ni2 N7 N8 C17 -178.6(3)
C15 N7 N8 Ni1 -174.2(3)
Ni2 N7 N8 Ni1 7.1(4)
C24 N12 C1 C2 44.3(5)
C26 N12 C1 C2 -141.1(4)
N2 N1 C2 C3 -1.0(4)
Ni1 N1 C2 C3 175.8(2)
N2 N1 C2 C1 -178.5(3)
Ni1 N1 C2 C1 -1.6(5)
N12 C1 C2 N1 -43.4(5)
N12 C1 C2 C3 139.8(4)
N1 C2 C3 C4 1.1(4)
C1 C2 C3 C4 178.1(4)
N1 N2 C4 C3 0.1(4)
Ni2 N2 C4 C3 -175.6(3)
N1 N2 C4 C5 177.3(3)
Ni2 N2 C4 C5 1.6(5)
C2 C3 C4 N2 -0.7(4)
C2 C3 C4 C5 -177.4(4)
C6 N3 C5 C4 -48.5(5)
C7 N3 C5 C4 136.2(4)
N2 C4 C5 N3 44.8(5)
C3 C4 C5 N3 -138.7(4)
C7 N3 C6 N4 -0.7(4)
C5 N3 C6 N4 -176.4(3)
C7 N3 C6 Ni2 178.8(3)
C5 N3 C6 Ni2 3.0(5)
C8 N4 C6 N3 1.0(4)
C9 N4 C6 N3 179.0(3)
C8 N4 C6 Ni2 -178.3(3)
C9 N4 C6 Ni2 -0.3(6)
C6 N3 C7 C8 0.1(4)
C5 N3 C7 C8 175.9(3)
N3 C7 C8 N4 0.5(4)
C6 N4 C8 C7 -1.0(4)
C9 N4 C8 C7 -179.2(3)
C6 N4 C9 C10 8.7(6)
C8 N4 C9 C10 -173.5(3)
C11 N5 C10 C9 81.7(5)
C12 N5 C10 C9 -102.7(4)
N4 C9 C10 N5 -68.2(4)
C12 N5 C11 N6 0.4(4)
C10 N5 C11 N6 176.7(3)
C12 N5 C11 Ni2 -175.9(3)
C10 N5 C11 Ni2 0.3(5)
C13 N6 C11 N5 -0.7(4)
C14 N6 C11 N5 -173.7(3)
C13 N6 C11 Ni2 175.8(3)
C14 N6 C11 Ni2 2.8(5)
C6 Ni2 C11 N5 -52.1(4)
N7 Ni2 C11 N5 139.5(4)
C6 Ni2 C11 N6 132.3(3)
N7 Ni2 C11 N6 -36.1(3)
C11 N5 C12 C13 0.0(4)
C10 N5 C12 C13 -176.0(3)
N5 C12 C13 N6 -0.4(4)
C11 N6 C13 C12 0.7(4)
C14 N6 C13 C12 173.5(3)
C11 N6 C14 C15 42.6(5)
C13 N6 C14 C15 -129.4(4)
N8 N7 C15 C16 0.1(4)
Ni2 N7 C15 C16 178.8(3)
N8 N7 C15 C14 178.7(3)
Ni2 N7 C15 C14 -2.6(5)
N6 C14 C15 N7 -41.5(5)
N6 C14 C15 C16 136.7(4)
N7 C15 C16 C17 -0.3(4)
C14 C15 C16 C17 -178.7(4)
N7 N8 C17 C16 -0.3(4)
Ni1 N8 C17 C16 173.9(3)
N7 N8 C17 C18 179.9(3)
Ni1 N8 C17 C18 -5.9(5)
C15 C16 C17 N8 0.4(4)
C15 C16 C17 C18 -179.9(4)
C19 N9 C18 C17 -43.4(5)
C20 N9 C18 C17 129.5(4)
N8 C17 C18 N9 49.1(5)
C16 C17 C18 N9 -130.6(4)
C21 N10 C19 N9 1.3(4)
C22 N10 C19 N9 -175.9(3)
C21 N10 C19 Ni1 -178.3(3)
C22 N10 C19 Ni1 4.5(5)
C20 N9 C19 N10 -1.0(4)
C18 N9 C19 N10 172.9(3)
C20 N9 C19 Ni1 178.6(3)
C18 N9 C19 Ni1 -7.5(5)
C24 Ni1 C19 N10 51.2(4)
N8 Ni1 C19 N10 -140.6(4)
C24 Ni1 C19 N9 -128.4(3)
N8 Ni1 C19 N9 39.9(3)
C19 N9 C20 C21 0.4(4)
C18 N9 C20 C21 -173.1(3)
N9 C20 C21 N10 0.4(4)
C19 N10 C21 C20 -1.1(4)
C22 N10 C21 C20 175.9(3)
C19 N10 C22 C23 -83.7(4)
C21 N10 C22 C23 99.6(4)
C24 N11 C23 C22 6.4(6)
C25 N11 C23 C22 -175.0(3)
N10 C22 C23 N11 58.5(4)
C26 N12 C24 N11 0.7(4)
C1 N12 C24 N11 175.8(3)
C26 N12 C24 Ni1 -173.5(3)
C1 N12 C24 Ni1 1.5(5)
C25 N11 C24 N12 -0.7(4)
C23 N11 C24 N12 178.0(4)
C25 N11 C24 Ni1 171.9(3)
C23 N11 C24 Ni1 -9.3(7)
C24 N11 C25 C26 0.5(5)
C23 N11 C25 C26 -178.4(3)
N11 C25 C26 N12 -0.1(4)
C24 N12 C26 C25 -0.4(5)
C1 N12 C26 C25 -175.6(4)
C28 N13 C29 O1 -3.2(8)
C27 N13 C29 O1 -178.6(4)
C31 N14 C30 O2 -148(3)
C32 N14 C30 O2 41(5)
C31A N14A C30A O2A 141(2)
C32A N14A C30A O2A -36(3)
