#------------------------------------------------------------------------------
#$Date: 2021-04-04 12:58:41 +0300 (Sun, 04 Apr 2021) $
#$Revision: 263584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/85/4518565.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_4518565
loop_
_publ_author_name
'Li, Huaifeng'
'Lupp, Daniel'
'Das, Pradip K.'
'Yang, Li'
'Gonçalves, Théo P.'
'Huang, Mei-Hui'
'El Hajoui, Marwa'
'Liang, Lan-Chang'
'Huang, Kuo-Wei'
_publ_section_title
;
 Redox-Neutral Imination of Alcohol with Azide: A Sustainable Alternative
 to the Staudinger/Aza-Wittig Reaction
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              4071
_journal_page_last               4076
_journal_paper_doi               10.1021/acscatal.1c00379
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C25 H32 Cl0 N3 Ni O P'
_chemical_formula_weight         480.22
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           Triclinic'
_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                105.791(8)
_cell_angle_beta                 100.542(9)
_cell_angle_gamma                105.669(8)
_cell_formula_units_Z            4
_cell_length_a                   8.853(2)
_cell_length_b                   16.369(4)
_cell_length_c                   18.452(4)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.31
_cell_volume                     2380.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.1019
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            128815
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.904
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_refine_diff_density_max         0.487
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         14560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0471
_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)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                9646
_reflns_number_total             14560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs1c00379_si_006.cif
_cod_data_source_block           om_xprep_a
_cod_depositor_comments
'Adding full bibliography for 4518564--4518568.cif.'
_cod_original_cell_volume        2380.7(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4518565
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 0.42741(4) 0.530140(19) 0.305135(17) 0.02156(8) Uani 1 1 d . . .
Ni2 Ni 0.02951(4) 0.949535(19) 0.680682(17) 0.02175(8) Uani 1 1 d . . .
P1 P 0.28767(7) 0.60810(4) 0.26600(3) 0.02105(12) Uani 1 1 d . . .
P2 P 0.18211(7) 0.87687(4) 0.71878(3) 0.02168(12) Uani 1 1 d . . .
O1 O 0.3724(2) 0.43662(11) 0.21164(10) 0.0309(4) Uani 1 1 d . . .
O2 O 0.0362(2) 1.02308(11) 0.77688(10) 0.0347(4) Uani 1 1 d . . .
N5 N 0.0027(2) 0.86988(12) 0.58182(11) 0.0191(4) Uani 1 1 d . . .
N2 N 0.4809(2) 0.62105(12) 0.40094(11) 0.0206(4) Uani 1 1 d . . .
N3 N 0.5666(2) 0.48317(13) 0.36721(12) 0.0236(4) Uani 1 1 d . . .
N4 N 0.1691(2) 0.79866(13) 0.63488(11) 0.0245(4) Uani 1 1 d . . .
N1 N 0.3222(2) 0.69517(13) 0.34693(12) 0.0255(4) Uani 1 1 d . . .
N6 N -0.1145(2) 0.99452(13) 0.61988(12) 0.0240(4) Uani 1 1 d . . .
C5 C 0.5867(3) 0.61822(15) 0.46292(14) 0.0226(4) Uani 1 1 d . . .
C22 C -0.0917(3) 0.87768(14) 0.51903(13) 0.0216(4) Uani 1 1 d . . .
C4 C 0.6365(3) 0.68266(16) 0.53565(14) 0.0270(5) Uani 1 1 d . . .
H4 H 0.7114 0.6794 0.5779 0.032 Uiso 1 1 calc R . .
C23 C -0.1562(3) 0.95192(14) 0.54182(13) 0.0222(4) Uani 1 1 d . . .
C18 C 0.0758(3) 0.80441(14) 0.57307(13) 0.0211(4) Uani 1 1 d . . .
C3 C 0.5735(3) 0.75371(16) 0.54595(14) 0.0273(5) Uani 1 1 d . . .
H3 H 0.6053 0.7992 0.5960 0.033 Uiso 1 1 calc R . .
C6 C 0.6382(3) 0.53852(15) 0.44230(14) 0.0237(5) Uani 1 1 d . . .
C21 C -0.1220(3) 0.82092(16) 0.44384(14) 0.0267(5) Uani 1 1 d . . .
H21 H -0.1889 0.8273 0.4007 0.032 Uiso 1 1 calc R . .
C39 C 0.4044(3) 0.94313(16) 0.75873(14) 0.0281(5) Uani 1 1 d . . .
C47 C 0.0633(3) 0.54835(16) 0.23461(15) 0.0267(5) Uani 1 1 d . . .
C1 C 0.4200(3) 0.69145(15) 0.40876(14) 0.0224(4) Uani 1 1 d . . .
C2 C 0.4673(3) 0.75808(15) 0.48494(14) 0.0255(5) Uani 1 1 d . . .
H2 H 0.4240 0.8059 0.4930 0.031 Uiso 1 1 calc R . .
C29 C 0.0655(3) 1.16441(16) 0.87071(14) 0.0281(5) Uani 1 1 d . . .
C20 C -0.0506(3) 0.75322(16) 0.43300(14) 0.0284(5) Uani 1 1 d . . .
H20 H -0.0705 0.7125 0.3817 0.034 Uiso 1 1 calc R . .
C30 C 0.1430(3) 1.25747(18) 0.90889(16) 0.0345(6) Uani 1 1 d . . .
H30 H 0.2318 1.2890 0.8937 0.041 Uiso 1 1 calc R . .
C19 C 0.0469(3) 0.74519(15) 0.49518(13) 0.0243(5) Uani 1 1 d . . .
H19 H 0.0961 0.6998 0.4867 0.029 Uiso 1 1 calc R . .
C26 C -0.2604(3) 1.09332(17) 0.59875(16) 0.0321(6) Uani 1 1 d . . .
H26 H -0.2947 1.1428 0.6198 0.039 Uiso 1 1 calc R . .
C12 C 0.4584(3) 0.33733(17) 0.11803(14) 0.0282(5) Uani 1 1 d . . .
C25 C -0.3012(3) 1.05035(17) 0.51895(16) 0.0308(5) Uani 1 1 d . . .
H25 H -0.3639 1.0701 0.4843 0.037 Uiso 1 1 calc R . .
C17 C 0.3447(3) 0.26409(18) 0.12310(16) 0.0346(6) Uani 1 1 d . . .
H17 H 0.2845 0.2731 0.1604 0.042 Uiso 1 1 calc R . .
C24 C -0.2502(3) 0.97781(16) 0.48934(15) 0.0276(5) Uani 1 1 d . . .
H24 H -0.2790 0.9468 0.4345 0.033 Uiso 1 1 calc R . .
C27 C -0.1687(3) 1.06313(16) 0.64762(15) 0.0284(5) Uani 1 1 d . . .
H27 H -0.1429 1.0917 0.7027 0.034 Uiso 1 1 calc R . .
C7 C 0.7465(3) 0.51900(17) 0.49356(16) 0.0321(5) Uani 1 1 d . . .
H7 H 0.7964 0.5590 0.5460 0.039 Uiso 1 1 calc R . .
C10 C 0.5986(3) 0.40557(15) 0.34278(15) 0.0279(5) Uani 1 1 d . . .
H10 H 0.5460 0.3657 0.2905 0.033 Uiso 1 1 calc R . .
C48 C 0.0142(3) 0.46225(17) 0.16362(16) 0.0365(6) Uani 1 1 d . . .
H48A H -0.0987 0.4252 0.1560 0.055 Uiso 1 1 calc R . .
H48B H 0.0869 0.4281 0.1726 0.055 Uiso 1 1 calc R . .
H48C H 0.0228 0.4783 0.1167 0.055 Uiso 1 1 calc R . .
C9 C 0.7046(3) 0.38231(17) 0.39097(16) 0.0324(6) Uani 1 1 d . . .
H9 H 0.7252 0.3274 0.3723 0.039 Uiso 1 1 calc R . .
C50 C 0.0265(3) 0.52192(19) 0.30497(17) 0.0367(6) Uani 1 1 d . . .
H50A H 0.0597 0.5764 0.3511 0.055 Uiso 1 1 calc R . .
H50B H 0.0870 0.4825 0.3157 0.055 Uiso 1 1 calc R . .
H50C H -0.0908 0.4900 0.2930 0.055 Uiso 1 1 calc R . .
C42 C 0.4483(3) 1.00041(19) 0.84522(15) 0.0385(6) Uani 1 1 d . . .
H42A H 0.4416 0.9611 0.8771 0.058 Uiso 1 1 calc R . .
H42B H 0.3718 1.0334 0.8528 0.058 Uiso 1 1 calc R . .
H42C H 0.5597 1.0434 0.8612 0.058 Uiso 1 1 calc R . .
C31 C 0.0911(4) 1.30422(18) 0.96892(16) 0.0376(6) Uani 1 1 d . . .
H31 H 0.1444 1.3673 0.9947 0.045 Uiso 1 1 calc R . .
C49 C -0.0325(3) 0.60933(18) 0.21796(17) 0.0358(6) Uani 1 1 d . . .
H49A H -0.1481 0.5801 0.2128 0.054 Uiso 1 1 calc R . .
H49B H -0.0210 0.6199 0.1691 0.054 Uiso 1 1 calc R . .
H49C H 0.0102 0.6671 0.2613 0.054 Uiso 1 1 calc R . .
C36 C -0.0656(3) 0.74572(19) 0.72967(16) 0.0377(6) Uani 1 1 d . . .
H36A H -0.0541 0.7080 0.6812 0.057 Uiso 1 1 calc R . .
H36B H -0.1373 0.7792 0.7170 0.057 Uiso 1 1 calc R . .
H36C H -0.1131 0.7074 0.7580 0.057 Uiso 1 1 calc R . .
C35 C 0.1028(3) 0.81249(16) 0.78114(14) 0.0276(5) Uani 1 1 d . . .
C16 C 0.3173(4) 0.1770(2) 0.07405(16) 0.0407(7) Uani 1 1 d . . .
H16 H 0.2394 0.1271 0.0786 0.049 Uiso 1 1 calc R . .
C28 C 0.1277(3) 1.11423(16) 0.80667(15) 0.0317(5) Uani 1 1 d . . .
H28A H 0.1211 1.1399 0.7639 0.038 Uiso 1 1 calc R . .
H28B H 0.2436 1.1221 0.8285 0.038 Uiso 1 1 calc R . .
C8 C 0.7809(3) 0.44022(17) 0.46710(17) 0.0344(6) Uani 1 1 d . . .
H8 H 0.8564 0.4261 0.5011 0.041 Uiso 1 1 calc R . .
C43 C 0.3605(3) 0.66128(16) 0.19614(14) 0.0290(5) Uani 1 1 d . . .
C15 C 0.4024(4) 0.1629(2) 0.01904(16) 0.0414(7) Uani 1 1 d . . .
H15 H 0.3829 0.1035 -0.0147 0.050 Uiso 1 1 calc R . .
C41 C 0.5108(3) 0.88340(18) 0.74695(18) 0.0391(6) Uani 1 1 d . . .
H41A H 0.6255 0.9215 0.7611 0.059 Uiso 1 1 calc R . .
H41B H 0.4770 0.8445 0.6919 0.059 Uiso 1 1 calc R . .
H41C H 0.4979 0.8460 0.7803 0.059 Uiso 1 1 calc R . .
C40 C 0.4364(4) 1.00612(18) 0.71079(17) 0.0396(6) Uani 1 1 d . . .
H40A H 0.5532 1.0410 0.7265 0.059 Uiso 1 1 calc R . .
H40B H 0.3743 1.0474 0.7204 0.059 Uiso 1 1 calc R . .
H40C H 0.4021 0.9702 0.6549 0.059 Uiso 1 1 calc R . .
C34 C -0.0620(3) 1.11984(18) 0.89413(15) 0.0328(6) Uani 1 1 d . . .
H34 H -0.1146 1.0566 0.8692 0.039 Uiso 1 1 calc R . .
C32 C -0.0384(3) 1.25828(19) 0.99085(16) 0.0378(6) Uani 1 1 d . . .
H32 H -0.0751 1.2900 1.0314 0.045 Uiso 1 1 calc R . .
C11 C 0.4920(3) 0.43273(17) 0.17225(15) 0.0317(5) Uani 1 1 d . . .
H11A H 0.5999 0.4539 0.2110 0.038 Uiso 1 1 calc R . .
H11B H 0.4957 0.4735 0.1412 0.038 Uiso 1 1 calc R . .
C13 C 0.5440(3) 0.32277(19) 0.06233(15) 0.0337(6) Uani 1 1 d . . .
H13 H 0.6217 0.3726 0.0577 0.040 Uiso 1 1 calc R . .
C45 C 0.3013(4) 0.59519(18) 0.11170(15) 0.0410(7) Uani 1 1 d . . .
H45A H 0.1860 0.5859 0.0896 0.062 Uiso 1 1 calc R . .
H45B H 0.3138 0.5374 0.1114 0.062 Uiso 1 1 calc R . .
H45C H 0.3662 0.6200 0.0801 0.062 Uiso 1 1 calc R . .
C14 C 0.5164(4) 0.2357(2) 0.01338(16) 0.0419(7) Uani 1 1 d . . .
H14 H 0.5762 0.2264 -0.0241 0.050 Uiso 1 1 calc R . .
C38 C 0.2088(4) 0.75857(18) 0.80337(17) 0.0362(6) Uani 1 1 d . . .
H38A H 0.1585 0.7229 0.8330 0.054 Uiso 1 1 calc R . .
H38B H 0.3176 0.8001 0.8357 0.054 Uiso 1 1 calc R . .
H38C H 0.2184 0.7181 0.7557 0.054 Uiso 1 1 calc R . .
C44 C 0.3134(4) 0.74557(18) 0.19902(17) 0.0382(6) Uani 1 1 d . . .
H44A H 0.3646 0.7751 0.1658 0.057 Uiso 1 1 calc R . .
H44B H 0.3510 0.7875 0.2531 0.057 Uiso 1 1 calc R . .
H44C H 0.1944 0.7279 0.1800 0.057 Uiso 1 1 calc R . .
C46 C 0.5480(3) 0.6907(2) 0.22475(18) 0.0431(7) Uani 1 1 d . . .
H46A H 0.5966 0.7241 0.1932 0.065 Uiso 1 1 calc R . .
H46B H 0.5808 0.6373 0.2194 0.065 Uiso 1 1 calc R . .
H46C H 0.5857 0.7296 0.2799 0.065 Uiso 1 1 calc R . .
C37 C 0.0819(4) 0.87486(19) 0.85431(15) 0.0393(6) Uani 1 1 d . . .
H37A H 0.0241 0.8385 0.8815 0.059 Uiso 1 1 calc R . .
H37B H 0.0188 0.9112 0.8389 0.059 Uiso 1 1 calc R . .
H37C H 0.1895 0.9148 0.8893 0.059 Uiso 1 1 calc R . .
C33 C -0.1143(3) 1.16666(19) 0.95396(16) 0.0368(6) Uani 1 1 d . . .
H33 H -0.2028 1.1353 0.9694 0.044 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 0.0033 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'
N N 0.0061 0.0033 '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'
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
O1 Ni1 N2 177.90(8) . . ?
O1 Ni1 N3 96.03(8) . . ?
N2 Ni1 N3 82.55(8) . . ?
O1 Ni1 P1 98.70(6) . . ?
N2 Ni1 P1 82.69(6) . . ?
N3 Ni1 P1 165.22(6) . . ?
O2 Ni2 N5 174.84(9) . . ?
O2 Ni2 N6 95.42(9) . . ?
N5 Ni2 N6 82.46(8) . . ?
O2 Ni2 P2 99.05(6) . . ?
N5 Ni2 P2 83.05(6) . . ?
N6 Ni2 P2 165.51(6) . . ?
N1 P1 C43 104.27(11) . . ?
N1 P1 C47 105.37(11) . . ?
C43 P1 C47 113.09(11) . . ?
N1 P1 Ni1 103.93(7) . . ?
C43 P1 Ni1 115.35(9) . . ?
C47 P1 Ni1 113.37(8) . . ?
N4 P2 C39 103.94(11) . . ?
N4 P2 C35 105.62(11) . . ?
C39 P2 C35 112.98(11) . . ?
N4 P2 Ni2 103.49(7) . . ?
C39 P2 Ni2 115.15(8) . . ?
C35 P2 Ni2 114.09(9) . . ?
C11 O1 Ni1 117.82(15) . . ?
C28 O2 Ni2 122.41(16) . . ?
C22 N5 C18 121.30(19) . . ?
C22 N5 Ni2 117.89(15) . . ?
C18 N5 Ni2 120.80(15) . . ?
C5 N2 C1 120.72(19) . . ?
C5 N2 Ni1 117.95(15) . . ?
C1 N2 Ni1 121.29(15) . . ?
C10 N3 C6 118.7(2) . . ?
C10 N3 Ni1 127.80(17) . . ?
C6 N3 Ni1 113.49(15) . . ?
C18 N4 P2 112.26(16) . . ?
C1 N1 P1 112.13(16) . . ?
C23 N6 C27 118.8(2) . . ?
C23 N6 Ni2 113.83(15) . . ?
C27 N6 Ni2 127.33(17) . . ?
N2 C5 C4 122.7(2) . . ?
N2 C5 C6 112.3(2) . . ?
C4 C5 C6 125.0(2) . . ?
N5 C22 C21 122.4(2) . . ?
N5 C22 C23 112.11(19) . . ?
C21 C22 C23 125.5(2) . . ?
C5 C4 C3 117.9(2) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N6 C23 C24 121.9(2) . . ?
N6 C23 C22 113.63(19) . . ?
C24 C23 C22 124.5(2) . . ?
N4 C18 N5 120.4(2) . . ?
N4 C18 C19 122.5(2) . . ?
N5 C18 C19 117.1(2) . . ?
C2 C3 C4 120.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
N3 C6 C7 121.7(2) . . ?
N3 C6 C5 113.5(2) . . ?
C7 C6 C5 124.8(2) . . ?
C22 C21 C20 117.7(2) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C42 C39 C41 110.3(2) . . ?
C42 C39 C40 108.8(2) . . ?
C41 C39 C40 108.6(2) . . ?
C42 C39 P2 111.82(18) . . ?
C41 C39 P2 112.40(17) . . ?
C40 C39 P2 104.71(18) . . ?
C49 C47 C48 110.8(2) . . ?
C49 C47 C50 109.1(2) . . ?
C48 C47 C50 108.7(2) . . ?
C49 C47 P1 112.14(16) . . ?
C48 C47 P1 111.36(18) . . ?
C50 C47 P1 104.49(17) . . ?
N1 C1 N2 120.0(2) . . ?
N1 C1 C2 122.8(2) . . ?
N2 C1 C2 117.3(2) . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C34 C29 C30 118.8(2) . . ?
C34 C29 C28 121.6(2) . . ?
C30 C29 C28 119.6(2) . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C25 C26 C27 118.7(2) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C17 C12 C13 118.8(2) . . ?
C17 C12 C11 121.3(2) . . ?
C13 C12 C11 119.9(2) . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C12 C17 C16 120.7(3) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C23 C24 C25 118.5(2) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
N6 C27 C26 122.3(2) . . ?
N6 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C6 C7 C8 118.9(2) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
N3 C10 C9 122.3(2) . . ?
N3 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C10 C9 C8 118.8(2) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C35 C37 110.8(2) . . ?
C38 C35 C36 108.2(2) . . ?
C37 C35 C36 109.0(2) . . ?
C38 C35 P2 112.56(18) . . ?
C37 C35 P2 111.10(17) . . ?
C36 C35 P2 104.88(16) . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
O2 C28 C29 110.7(2) . . ?
O2 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C45 C43 C44 109.8(2) . . ?
C45 C43 C46 109.2(2) . . ?
C44 C43 C46 108.3(2) . . ?
C45 C43 P1 112.52(17) . . ?
C44 C43 P1 112.42(18) . . ?
C46 C43 P1 104.34(18) . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C29 C34 C33 120.6(2) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
O1 C11 C12 111.6(2) . . ?
O1 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
O1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.8465(17) . ?
Ni1 N2 1.8561(19) . ?
Ni1 N3 1.9739(19) . ?
Ni1 P1 2.1697(7) . ?
Ni2 O2 1.8339(17) . ?
Ni2 N5 1.8613(18) . ?
Ni2 N6 1.965(2) . ?
Ni2 P2 2.1702(7) . ?
P1 N1 1.672(2) . ?
P1 C43 1.857(2) . ?
P1 C47 1.860(2) . ?
P2 N4 1.681(2) . ?
P2 C39 1.864(3) . ?
P2 C35 1.866(2) . ?
O1 C11 1.395(3) . ?
O2 C28 1.386(3) . ?
N5 C22 1.357(3) . ?
N5 C18 1.383(3) . ?
N2 C5 1.359(3) . ?
N2 C1 1.383(3) . ?
N3 C10 1.352(3) . ?
N3 C6 1.352(3) . ?
N4 C18 1.322(3) . ?
N1 C1 1.326(3) . ?
N6 C23 1.348(3) . ?
N6 C27 1.350(3) . ?
C5 C4 1.368(3) . ?
C5 C6 1.473(3) . ?
C22 C21 1.374(3) . ?
C22 C23 1.471(3) . ?
C4 C3 1.403(3) . ?
C4 H4 0.9500 . ?
C23 C24 1.389(3) . ?
C18 C19 1.430(3) . ?
C3 C2 1.360(3) . ?
C3 H3 0.9500 . ?
C6 C7 1.383(3) . ?
C21 C20 1.404(3) . ?
C21 H21 0.9500 . ?
C39 C42 1.529(3) . ?
C39 C41 1.532(4) . ?
C39 C40 1.535(4) . ?
C47 C49 1.530(3) . ?
C47 C48 1.532(3) . ?
C47 C50 1.537(3) . ?
C1 C2 1.430(3) . ?
C2 H2 0.9500 . ?
C29 C34 1.377(4) . ?
C29 C30 1.401(3) . ?
C29 C28 1.526(3) . ?
C20 C19 1.364(3) . ?
C20 H20 0.9500 . ?
C30 C31 1.392(4) . ?
C30 H30 0.9500 . ?
C19 H19 0.9500 . ?
C26 C25 1.378(4) . ?
C26 C27 1.381(4) . ?
C26 H26 0.9500 . ?
C12 C17 1.379(4) . ?
C12 C13 1.392(3) . ?
C12 C11 1.522(3) . ?
C25 C24 1.393(3) . ?
C25 H25 0.9500 . ?
C17 C16 1.393(4) . ?
C17 H17 0.9500 . ?
C24 H24 0.9500 . ?
C27 H27 0.9500 . ?
C7 C8 1.385(4) . ?
C7 H7 0.9500 . ?
C10 C9 1.374(4) . ?
C10 H10 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C9 C8 1.382(4) . ?
C9 H9 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C31 C32 1.384(4) . ?
C31 H31 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C36 C35 1.535(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 C38 1.527(4) . ?
C35 C37 1.531(3) . ?
C16 C15 1.378(4) . ?
C16 H16 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C8 H8 0.9500 . ?
C43 C45 1.533(4) . ?
C43 C44 1.536(4) . ?
C43 C46 1.541(4) . ?
C15 C14 1.381(4) . ?
C15 H15 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C34 C33 1.393(4) . ?
C34 H34 0.9500 . ?
C32 C33 1.377(4) . ?
C32 H32 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C14 H14 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C33 H33 0.9500 . ?
