#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:08:17 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179715 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/17/7001771.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_7001771
loop_
_publ_author_name
'O'Reilly, Matthew'
'Pattacini, Roberto'
'Braunstein, Pierre'
_publ_section_title
;
 Anion effect in the diastereoselective formation of bischelated Ni(II)
 complexes with a novel, chiral phosphine derived from
 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU)
;
_journal_issue                   31
_journal_name_full               'Dalton Transactions'
_journal_page_first              6092
_journal_paper_doi               10.1039/b909329j
_journal_year                    2009
_chemical_formula_moiety         'C42H50N4 Ni P2, C4 H10 O, 4(C H Cl3), 2(Cl)'
_chemical_formula_sum            'C50 H64 Cl14 N4 Ni O P2'
_chemical_formula_weight         1354.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                116.871(2)
_cell_angle_beta                 95.778(2)
_cell_angle_gamma                97.478(2)
_cell_formula_units_Z            2
_cell_length_a                   14.4443(5)
_cell_length_b                   15.8472(6)
_cell_length_c                   15.9016(4)
_cell_measurement_reflns_used    28402
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      0.998
_cell_volume                     3166.49(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30223
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         13080
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1052P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1811
_reflns_number_gt                7849
_reflns_number_total             13080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909329j.txt
_cod_data_source_block           3.4CHCl3.Et2O
_cod_original_cell_volume        3166.49(18)
_cod_database_code               7001771
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 0.26265(3) 0.36683(4) 0.68084(3) 0.02636(15) Uani 1 1 d . . .
P1 P 0.15069(7) 0.24244(7) 0.61194(7) 0.0275(2) Uani 1 1 d . . .
P2 P 0.19107(6) 0.47459(7) 0.76834(6) 0.0268(2) Uani 1 1 d . . .
N1 N 0.3305(2) 0.2779(2) 0.5934(2) 0.0260(7) Uani 1 1 d . . .
N2 N 0.3500(2) 0.1200(2) 0.4973(2) 0.0349(8) Uani 1 1 d . . .
N3 N 0.3727(2) 0.4626(2) 0.7631(2) 0.0277(7) Uani 1 1 d . . .
N4 N 0.4453(2) 0.6200(2) 0.8779(2) 0.0354(8) Uani 1 1 d . . .
Cl1 Cl 0.35548(7) 0.23040(8) 0.83179(7) 0.0422(3) Uani 1 1 d . . .
Cl2 Cl 0.28325(7) 0.50138(8) 0.54801(7) 0.0374(3) Uani 1 1 d . . .
Cl3A Cl 0.4036(5) 0.0265(5) 0.9333(5) 0.085(2) Uani 0.40 1 d PU A 1
Cl4A Cl 0.2696(4) 0.1474(5) 1.0126(5) 0.093(2) Uani 0.40 1 d PU A 1
Cl5A Cl 0.2061(9) -0.0207(11) 0.8330(10) 0.082(4) Uani 0.40 1 d PU A 1
Cl4B Cl 0.2172(7) 0.1432(7) 0.9897(7) 0.121(3) Uani 0.40 1 d PU B 2
Cl3B Cl 0.3736(5) 0.0474(5) 0.9816(6) 0.098(3) Uani 0.40 1 d PU C 2
Cl5B Cl 0.2286(9) -0.0316(9) 0.8193(8) 0.053(2) Uani 0.40 1 d PU D 2
Cl22 Cl 0.3330(7) 0.0777(9) 1.0143(7) 0.072(3) Uani 0.20 1 d PU E 3
Cl20 Cl 0.1545(7) 0.0910(8) 0.9237(8) 0.095(3) Uani 0.20 1 d PU F 3
Cl21 Cl 0.2707(10) -0.0367(12) 0.8125(12) 0.082(4) Uani 0.20 1 d PU G 3
Cl6 Cl 0.37468(10) 0.81182(14) 0.66009(10) 0.0792(5) Uani 1 1 d . . .
Cl7 Cl 0.17323(9) 0.74094(11) 0.58878(10) 0.0653(4) Uani 1 1 d . . .
Cl8 Cl 0.30307(11) 0.72689(11) 0.45892(9) 0.0706(4) Uani 1 1 d . . .
Cl9 Cl 0.32194(10) 0.48186(14) 0.28728(13) 0.0883(5) Uani 1 1 d . . .
Cl10 Cl 0.48153(8) 0.42683(9) 0.36125(8) 0.0505(3) Uani 1 1 d . . .
Cl11 Cl 0.31291(12) 0.28563(12) 0.24539(10) 0.0903(5) Uani 1 1 d . . .
Cl12 Cl 0.58008(16) 0.09584(13) 0.78182(12) 0.1026(6) Uani 1 1 d . . .
Cl13 Cl 0.57307(10) 0.19994(11) 0.67451(8) 0.0645(4) Uani 1 1 d . . .
Cl14 Cl 0.66673(11) 0.29687(14) 0.87079(11) 0.0933(6) Uani 1 1 d . . .
C1 C 0.2267(3) 0.1541(3) 0.6028(3) 0.0304(9) Uani 1 1 d . . .
H1 H 0.2522 0.1685 0.6684 0.036 Uiso 1 1 calc R . .
C2 C 0.1774(3) 0.0482(3) 0.5499(3) 0.0393(10) Uani 1 1 d . . .
H2A H 0.1150 0.0418 0.5666 0.047 Uiso 1 1 calc R . .
H2B H 0.1691 0.0258 0.4814 0.047 Uiso 1 1 calc R . .
C3 C 0.2344(3) -0.0144(3) 0.5751(3) 0.0433(11) Uani 1 1 d . . .
H3A H 0.2081 -0.0819 0.5313 0.052 Uiso 1 1 calc R . .
H3B H 0.2292 -0.0033 0.6395 0.052 Uiso 1 1 calc R . .
C4 C 0.3386(3) 0.0078(3) 0.5692(3) 0.0484(12) Uani 1 1 d . . .
H4A H 0.3702 0.0654 0.6275 0.058 Uiso 1 1 calc R . .
H4B H 0.3679 -0.0451 0.5659 0.058 Uiso 1 1 calc R . .
C5 C 0.3538(3) 0.0227(3) 0.4853(3) 0.0461(11) Uani 1 1 d . . .
H5A H 0.4154 0.0088 0.4704 0.055 Uiso 1 1 calc R . .
H5B H 0.3062 -0.0236 0.4306 0.055 Uiso 1 1 calc R . .
C6 C 0.3084(3) 0.1854(3) 0.5632(3) 0.0299(9) Uani 1 1 d . . .
C7 C 0.4038(3) 0.3135(3) 0.5521(3) 0.0353(9) Uani 1 1 d . . .
H7A H 0.4664 0.3199 0.5854 0.042 Uiso 1 1 calc R . .
H7B H 0.3965 0.3764 0.5597 0.042 Uiso 1 1 calc R . .
C8 C 0.3932(3) 0.2431(3) 0.4471(3) 0.0407(10) Uani 1 1 d . . .
H8A H 0.4404 0.2658 0.4189 0.049 Uiso 1 1 calc R . .
H8B H 0.3307 0.2367 0.4135 0.049 Uiso 1 1 calc R . .
C9 C 0.4067(3) 0.1471(3) 0.4394(3) 0.0457(11) Uani 1 1 d . . .
H9A H 0.3888 0.0978 0.3729 0.055 Uiso 1 1 calc R . .
H9B H 0.4733 0.1508 0.4603 0.055 Uiso 1 1 calc R . .
C10 C 0.0960(3) 0.2094(3) 0.4903(3) 0.0293(9) Uani 1 1 d . . .
C11 C 0.1223(3) 0.2695(3) 0.4522(3) 0.0379(10) Uani 1 1 d . . .
H11 H 0.1641 0.3282 0.4897 0.046 Uiso 1 1 calc R . .
C12 C 0.0856(3) 0.2415(4) 0.3566(3) 0.0495(12) Uani 1 1 d . . .
H12 H 0.1038 0.2815 0.3302 0.059 Uiso 1 1 calc R . .
C13 C 0.0235(3) 0.1563(4) 0.3019(3) 0.0556(14) Uani 1 1 d . . .
H13 H -0.0007 0.1385 0.2385 0.067 Uiso 1 1 calc R . .
C14 C -0.0040(3) 0.0959(4) 0.3403(3) 0.0491(12) Uani 1 1 d . . .
H14 H -0.0464 0.0377 0.3026 0.059 Uiso 1 1 calc R . .
C15 C 0.0315(3) 0.1222(3) 0.4343(3) 0.0392(10) Uani 1 1 d . . .
H15 H 0.0127 0.0821 0.4604 0.047 Uiso 1 1 calc R . .
C16 C 0.0566(3) 0.2199(3) 0.6710(2) 0.0311(9) Uani 1 1 d . . .
C17 C -0.0370(3) 0.2215(3) 0.6428(3) 0.0409(11) Uani 1 1 d . . .
H17 H -0.0535 0.2305 0.5898 0.049 Uiso 1 1 calc R . .
C18 C -0.1057(3) 0.2098(4) 0.6930(3) 0.0510(12) Uani 1 1 d . . .
H18 H -0.1683 0.2105 0.6733 0.061 Uiso 1 1 calc R . .
C19 C -0.0825(4) 0.1971(4) 0.7722(4) 0.0587(14) Uani 1 1 d . . .
H19 H -0.1293 0.1893 0.8056 0.070 Uiso 1 1 calc R . .
C20 C 0.0097(4) 0.1960(4) 0.8017(3) 0.0580(14) Uani 1 1 d . . .
H20 H 0.0255 0.1874 0.8551 0.070 Uiso 1 1 calc R . .
C21 C 0.0800(3) 0.2079(3) 0.7511(3) 0.0450(11) Uani 1 1 d . . .
H21 H 0.1426 0.2077 0.7713 0.054 Uiso 1 1 calc R . .
C22 C 0.2778(3) 0.5821(3) 0.7936(3) 0.0305(9) Uani 1 1 d . . .
H22 H 0.2753 0.5867 0.7341 0.037 Uiso 1 1 calc R . .
C23 C 0.2582(3) 0.6768(3) 0.8702(3) 0.0410(10) Uani 1 1 d . . .
H23A H 0.1903 0.6745 0.8625 0.049 Uiso 1 1 calc R . .
H23B H 0.2793 0.6832 0.9331 0.049 Uiso 1 1 calc R . .
C24 C 0.3078(3) 0.7653(3) 0.8652(3) 0.0521(12) Uani 1 1 d . . .
H24A H 0.3061 0.8232 0.9234 0.063 Uiso 1 1 calc R . .
H24B H 0.2743 0.7693 0.8115 0.063 Uiso 1 1 calc R . .
C25 C 0.4127(3) 0.7593(4) 0.8531(3) 0.0552(13) Uani 1 1 d . . .
H25A H 0.4141 0.7161 0.7867 0.066 Uiso 1 1 calc R . .
H25B H 0.4472 0.8228 0.8686 0.066 Uiso 1 1 calc R . .
C26 C 0.4619(3) 0.7243(3) 0.9156(3) 0.0533(13) Uani 1 1 d . . .
H26A H 0.5297 0.7482 0.9266 0.064 Uiso 1 1 calc R . .
H26B H 0.4417 0.7525 0.9772 0.064 Uiso 1 1 calc R . .
C27 C 0.3714(2) 0.5548(3) 0.8121(2) 0.0266(8) Uani 1 1 d . . .
C28 C 0.5260(3) 0.5899(3) 0.9128(3) 0.0446(12) Uani 1 1 d . . .
H28A H 0.5423 0.6272 0.9820 0.054 Uiso 1 1 calc R . .
H28B H 0.5806 0.6024 0.8862 0.054 Uiso 1 1 calc R . .
C29 C 0.5026(3) 0.4854(3) 0.8847(3) 0.0434(11) Uani 1 1 d . . .
H29A H 0.4585 0.4749 0.9228 0.052 Uiso 1 1 calc R . .
H29B H 0.5598 0.4636 0.8967 0.052 Uiso 1 1 calc R . .
C30 C 0.4591(3) 0.4288(3) 0.7806(3) 0.0328(9) Uani 1 1 d . . .
H30A H 0.5039 0.4374 0.7422 0.039 Uiso 1 1 calc R . .
H30B H 0.4435 0.3607 0.7624 0.039 Uiso 1 1 calc R . .
C31 C 0.0788(3) 0.4894(3) 0.7212(2) 0.0313(9) Uani 1 1 d . . .
C32 C 0.0747(3) 0.5298(3) 0.6608(3) 0.0422(11) Uani 1 1 d . . .
H32 H 0.1305 0.5530 0.6470 0.051 Uiso 1 1 calc R . .
C33 C -0.0119(3) 0.5363(4) 0.6205(3) 0.0505(13) Uani 1 1 d . . .
H33 H -0.0136 0.5655 0.5812 0.061 Uiso 1 1 calc R . .
C34 C -0.0953(3) 0.5001(4) 0.6379(3) 0.0500(13) Uani 1 1 d . . .
H34 H -0.1533 0.5039 0.6099 0.060 Uiso 1 1 calc R . .
C35 C -0.0925(3) 0.4581(4) 0.6971(3) 0.0457(12) Uani 1 1 d . . .
H35 H -0.1488 0.4331 0.7088 0.055 Uiso 1 1 calc R . .
C36 C -0.0064(3) 0.4529(3) 0.7391(3) 0.0375(10) Uani 1 1 d . . .
H36 H -0.0050 0.4250 0.7796 0.045 Uiso 1 1 calc R . .
C37 C 0.1811(2) 0.4786(3) 0.8834(2) 0.0291(9) Uani 1 1 d . . .
C38 C 0.2273(3) 0.4192(3) 0.9082(3) 0.0375(10) Uani 1 1 d . . .
H38 H 0.2617 0.3788 0.8662 0.045 Uiso 1 1 calc R . .
C39 C 0.2223(3) 0.4196(4) 0.9943(3) 0.0482(12) Uani 1 1 d . . .
H39 H 0.2540 0.3803 1.0109 0.058 Uiso 1 1 calc R . .
C40 C 0.1700(3) 0.4786(4) 1.0561(3) 0.0522(13) Uani 1 1 d . . .
H40 H 0.1650 0.4777 1.1135 0.063 Uiso 1 1 calc R . .
C41 C 0.1255(3) 0.5385(4) 1.0327(3) 0.0484(12) Uani 1 1 d . . .
H41 H 0.0921 0.5794 1.0756 0.058 Uiso 1 1 calc R . .
C42 C 0.1295(3) 0.5391(3) 0.9473(3) 0.0385(10) Uani 1 1 d . . .
H42 H 0.0982 0.5793 0.9318 0.046 Uiso 1 1 calc R . .
C43 C 0.2950(4) 0.0743(4) 0.9124(3) 0.0708(17) Uani 1 1 d . A 1
H43 H 0.3126 0.1126 0.8802 0.085 Uiso 1 1 calc R A 1
C44 C 0.2861(3) 0.7214(4) 0.5645(3) 0.0549(13) Uani 1 1 d . . .
H44 H 0.2930 0.6578 0.5571 0.066 Uiso 1 1 calc R . .
C45 C 0.3578(3) 0.4045(4) 0.3316(3) 0.0519(12) Uani 1 1 d . . .
H45 H 0.3310 0.4169 0.3894 0.062 Uiso 1 1 calc R . .
C46 C 0.5724(3) 0.2073(4) 0.7877(3) 0.0499(12) Uani 1 1 d . . .
H46 H 0.5127 0.2245 0.8080 0.060 Uiso 1 1 calc R . .
C47 C 0.1906(6) 0.9922(7) 1.1604(6) 0.1524(14) Uiso 1 1 d D . .
H47A H 0.1523 0.9811 1.2018 0.229 Uiso 1 1 calc R . .
H47B H 0.2137 1.0602 1.1862 0.229 Uiso 1 1 calc R . .
H47C H 0.2433 0.9602 1.1559 0.229 Uiso 1 1 calc R . .
C48 C 0.1320(6) 0.9533(6) 1.0628(6) 0.1524(14) Uiso 1 1 d D . .
H48A H 0.0883 0.9956 1.0650 0.183 Uiso 1 1 calc R . .
H48B H 0.1735 0.9535 1.0185 0.183 Uiso 1 1 calc R . .
C49 C 0.0202(6) 0.8187(7) 0.9324(5) 0.1524(14) Uiso 1 1 d D . .
H49A H 0.0615 0.8149 0.8869 0.183 Uiso 1 1 calc R . .
H49B H -0.0205 0.8636 0.9349 0.183 Uiso 1 1 calc R . .
C50 C -0.0398(6) 0.7205(6) 0.8997(6) 0.1524(14) Uiso 1 1 d D . .
H50A H 0.0006 0.6758 0.8961 0.229 Uiso 1 1 calc R . .
H50B H -0.0773 0.6986 0.8376 0.229 Uiso 1 1 calc R . .
H50C H -0.0810 0.7244 0.9446 0.229 Uiso 1 1 calc R . .
O1 O 0.0770(5) 0.8535(5) 1.0262(4) 0.1524(14) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 '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'
N N 0.0061 0.0033 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
N3 Ni1 N1 96.52(13) . . ?
N3 Ni1 P2 81.99(9) . . ?
N1 Ni1 P2 173.11(10) . . ?
N3 Ni1 P1 164.69(10) . . ?
N1 Ni1 P1 81.43(9) . . ?
P2 Ni1 P1 101.77(4) . . ?
C16 P1 C10 106.99(17) . . ?
C16 P1 C1 105.13(18) . . ?
C10 P1 C1 106.88(17) . . ?
C16 P1 Ni1 123.03(13) . . ?
C10 P1 Ni1 116.48(14) . . ?
C1 P1 Ni1 95.87(12) . . ?
C31 P2 C37 107.53(17) . . ?
C31 P2 C22 106.10(19) . . ?
C37 P2 C22 106.70(17) . . ?
C31 P2 Ni1 121.49(12) . . ?
C37 P2 Ni1 114.40(13) . . ?
C22 P2 Ni1 99.00(12) . . ?
C6 N1 C7 118.1(3) . . ?
C6 N1 Ni1 121.7(3) . . ?
C7 N1 Ni1 119.9(3) . . ?
C6 N2 C9 120.5(4) . . ?
C6 N2 C5 125.4(3) . . ?
C9 N2 C5 113.7(3) . . ?
C27 N3 C30 118.4(3) . . ?
C27 N3 Ni1 123.4(2) . . ?
C30 N3 Ni1 117.7(3) . . ?
C27 N4 C26 126.8(3) . . ?
C27 N4 C28 121.3(4) . . ?
C26 N4 C28 111.5(3) . . ?
C6 C1 C2 117.6(3) . . ?
C6 C1 P1 101.4(3) . . ?
C2 C1 P1 116.0(3) . . ?
C6 C1 H1 107.0 . . ?
C2 C1 H1 107.0 . . ?
P1 C1 H1 107.0 . . ?
C3 C2 C1 111.6(3) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 111.5(4) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 113.6(4) . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
N2 C5 C4 115.7(4) . . ?
N2 C5 H5A 108.3 . . ?
C4 C5 H5A 108.3 . . ?
N2 C5 H5B 108.3 . . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
N1 C6 N2 123.6(4) . . ?
N1 C6 C1 114.8(3) . . ?
N2 C6 C1 121.5(4) . . ?
N1 C7 C8 109.2(3) . . ?
N1 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C7 C8 C9 107.7(3) . . ?
C7 C8 H8A 110.2 . . ?
C9 C8 H8A 110.2 . . ?
C7 C8 H8B 110.2 . . ?
C9 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
N2 C9 C8 111.6(3) . . ?
N2 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C15 120.1(4) . . ?
C11 C10 P1 118.9(3) . . ?
C15 C10 P1 120.9(3) . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
C21 C16 C17 119.0(4) . . ?
C21 C16 P1 118.9(3) . . ?
C17 C16 P1 121.9(3) . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.7(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 120.3(4) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C27 C22 C23 117.6(3) . . ?
C27 C22 P2 102.6(3) . . ?
C23 C22 P2 114.4(3) . . ?
C27 C22 H22 107.2 . . ?
C23 C22 H22 107.2 . . ?
P2 C22 H22 107.2 . . ?
C24 C23 C22 112.8(4) . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 110.8(4) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 113.0(4) . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N4 C26 C25 115.7(4) . . ?
N4 C26 H26A 108.4 . . ?
C25 C26 H26A 108.4 . . ?
N4 C26 H26B 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
N3 C27 N4 123.2(3) . . ?
N3 C27 C22 114.8(3) . . ?
N4 C27 C22 121.9(3) . . ?
N4 C28 C29 110.6(3) . . ?
N4 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 C30 109.9(4) . . ?
C28 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
N3 C30 C29 109.2(3) . . ?
N3 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
N3 C30 H30B 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C36 118.6(4) . . ?
C32 C31 P2 120.6(3) . . ?
C36 C31 P2 120.6(3) . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.5(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.4(4) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C38 C37 C42 119.2(4) . . ?
C38 C37 P2 118.1(3) . . ?
C42 C37 P2 122.7(3) . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.8(4) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 121.0(4) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C37 119.5(4) . . ?
C41 C42 H42 120.3 . . ?
C37 C42 H42 120.3 . . ?
Cl4A C43 Cl5A 117.1(6) . . ?
Cl4A C43 Cl3A 110.5(4) . . ?
Cl5A C43 Cl3A 109.3(6) . . ?
Cl4A C43 H43 106.4 . . ?
Cl5A C43 H43 106.4 . . ?
Cl3A C43 H43 106.4 . . ?
Cl7 C44 Cl8 110.5(3) . . ?
Cl7 C44 Cl6 110.1(3) . . ?
Cl8 C44 Cl6 108.0(3) . . ?
Cl7 C44 H44 109.4 . . ?
Cl8 C44 H44 109.4 . . ?
Cl6 C44 H44 109.4 . . ?
Cl11 C45 Cl10 111.3(3) . . ?
Cl11 C45 Cl9 108.8(3) . . ?
Cl10 C45 Cl9 110.5(3) . . ?
Cl11 C45 H45 108.8 . . ?
Cl10 C45 H45 108.8 . . ?
Cl9 C45 H45 108.8 . . ?
Cl12 C46 Cl14 110.6(3) . . ?
Cl12 C46 Cl13 110.0(3) . . ?
Cl14 C46 Cl13 109.9(3) . . ?
Cl12 C46 H46 108.8 . . ?
Cl14 C46 H46 108.8 . . ?
Cl13 C46 H46 108.8 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O1 C48 C47 112.8(7) . . ?
O1 C48 H48A 109.0 . . ?
C47 C48 H48A 109.0 . . ?
O1 C48 H48B 109.0 . . ?
C47 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
O1 C49 C50 110.6(7) . . ?
O1 C49 H49A 109.5 . . ?
C50 C49 H49A 109.5 . . ?
O1 C49 H49B 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 O1 C48 111.4(6) . . ?
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 N3 1.923(3) . ?
Ni1 N1 1.934(3) . ?
Ni1 P2 2.1266(11) . ?
Ni1 P1 2.1360(11) . ?
P1 C16 1.815(4) . ?
P1 C10 1.819(4) . ?
P1 C1 1.854(4) . ?
P2 C31 1.805(4) . ?
P2 C37 1.822(4) . ?
P2 C22 1.832(4) . ?
N1 C6 1.302(5) . ?
N1 C7 1.479(5) . ?
N2 C6 1.356(5) . ?
N2 C9 1.458(5) . ?
N2 C5 1.474(6) . ?
N3 C27 1.312(5) . ?
N3 C30 1.470(5) . ?
N4 C27 1.347(5) . ?
N4 C26 1.457(6) . ?
N4 C28 1.464(5) . ?
Cl3A C43 1.892(9) . ?
Cl4A C43 1.605(8) . ?
Cl5A C43 1.721(15) . ?
Cl6 C44 1.778(5) . ?
Cl7 C44 1.747(5) . ?
Cl8 C44 1.760(5) . ?
Cl9 C45 1.771(5) . ?
Cl10 C45 1.749(5) . ?
Cl11 C45 1.737(5) . ?
Cl12 C46 1.745(5) . ?
Cl13 C46 1.751(5) . ?
Cl14 C46 1.748(5) . ?
C1 C6 1.521(5) . ?
C1 C2 1.524(5) . ?
C1 H1 0.9800 . ?
C2 C3 1.525(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.523(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.490(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C8 1.508(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.509(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.376(6) . ?
C10 C15 1.398(6) . ?
C11 C12 1.398(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.385(5) . ?
C16 C17 1.388(5) . ?
C17 C18 1.378(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.403(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.513(5) . ?
C22 C23 1.531(5) . ?
C22 H22 0.9800 . ?
C23 C24 1.529(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.556(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.502(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C28 C29 1.488(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.497(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.374(6) . ?
C31 C36 1.403(6) . ?
C32 C33 1.386(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.378(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.390(5) . ?
C37 C42 1.402(5) . ?
C38 C39 1.376(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.383(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.372(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.369(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 H43 0.9800 . ?
C44 H44 0.9800 . ?
C45 H45 0.9800 . ?
C46 H46 0.9800 . ?
C47 C48 1.497(12) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 O1 1.490(13) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 O1 1.447(5) . ?
C49 C50 1.507(15) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
