#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:46:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179989 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/83/7028398.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_7028398
loop_
_publ_author_name
'Wu, Xin-Yi'
'Ren, Zhi-Gang'
'Lang, Jian-Ping'
_publ_section_title
;
 Ni(II) tetraphosphine complexes as catalysts/initiators in the ring
 opening polymerization of ε-caprolactone.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1716
_journal_page_last               1723
_journal_paper_doi               10.1039/c3dt52412d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C68 H72 N4 Ni2 P4 S4, 2(F6 P), 2(C H4 O)'
_chemical_formula_sum            'C70 H80 F12 N4 Ni2 O2 P6 S4'
_chemical_formula_weight         1668.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.34(3)
_cell_angle_beta                 90.21(3)
_cell_angle_gamma                103.31(3)
_cell_formula_units_Z            1
_cell_length_a                   10.698(2)
_cell_length_b                   13.040(3)
_cell_length_c                   14.566(3)
_cell_measurement_reflns_used    9104
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5631
_cell_measurement_theta_min      3.2567
_cell_volume                     1902.4(8)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC,2004)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       /w
_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  0.0342
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17476
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8468
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1634P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2481
_reflns_number_gt                6163
_reflns_number_total             8468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52412d.txt
_cod_data_source_block           2^.^2CH~3~OH
_cod_original_cell_volume        1902.4(7)
_cod_database_code               7028398
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 0.75511(5) 0.87220(4) 0.24828(4) 0.0259(2) Uani 1 1 d . . .
S1 S 0.75493(13) 0.97661(11) 0.39448(8) 0.0389(3) Uani 1 1 d . . .
S2 S 0.66020(13) 0.99602(10) 0.22052(9) 0.0391(3) Uani 1 1 d . . .
P1 P 0.72698(11) 0.77712(9) 0.09969(8) 0.0250(3) Uani 1 1 d . . .
P2 P 0.87407(11) 0.77598(10) 0.29229(8) 0.0275(3) Uani 1 1 d . . .
N1 N 0.8524(4) 0.6270(3) 0.1210(3) 0.0312(8) Uani 1 1 d . . .
N2 N 0.6587(6) 1.1485(5) 0.3857(5) 0.0713(9) Uani 1 1 d . . .
C1 C 0.7302(4) 0.6325(3) 0.0801(3) 0.0275(9) Uani 1 1 d . . .
H1A H 0.6586 0.5954 0.1104 0.033 Uiso 1 1 calc R . .
H1B H 0.7208 0.5956 0.0116 0.033 Uiso 1 1 calc R . .
C2 C 0.8545(5) 0.6339(4) 0.2216(3) 0.0325(10) Uani 1 1 d . . .
H2A H 0.9256 0.6054 0.2390 0.039 Uiso 1 1 calc R . .
H2B H 0.7739 0.5889 0.2356 0.039 Uiso 1 1 calc R . .
C3 C 0.9256(4) 0.5612(3) 0.0609(3) 0.0263(9) Uani 1 1 d . . .
C4 C 0.9471(5) 0.5728(4) -0.0298(3) 0.0339(11) Uani 1 1 d . . .
H4 H 0.9118 0.6229 -0.0509 0.041 Uiso 1 1 calc R . .
C5 C 0.9810(5) 0.4876(4) 0.0898(3) 0.0331(10) Uani 1 1 d . . .
H5 H 0.9692 0.4788 0.1514 0.040 Uiso 1 1 calc R . .
C6 C 0.5710(4) 0.7714(4) 0.0449(3) 0.0310(10) Uani 1 1 d . . .
C7 C 0.5544(6) 0.8465(5) -0.0015(4) 0.0471(13) Uani 1 1 d . . .
H7 H 0.6245 0.9032 -0.0058 0.057 Uiso 1 1 calc R . .
C8 C 0.4319(8) 0.8387(6) -0.0425(5) 0.0666(19) Uani 1 1 d . . .
H8 H 0.4207 0.8895 -0.0754 0.080 Uiso 1 1 calc R . .
C9 C 0.3298(7) 0.7580(6) -0.0348(5) 0.0641(18) Uani 1 1 d U . .
H9 H 0.2483 0.7529 -0.0624 0.077 Uiso 1 1 calc R . .
C10 C 0.3455(6) 0.6852(5) 0.0125(5) 0.0585(16) Uani 1 1 d . . .
H10 H 0.2739 0.6301 0.0177 0.070 Uiso 1 1 calc R . .
C11 C 0.4646(5) 0.6895(4) 0.0536(4) 0.0443(12) Uani 1 1 d . . .
H11 H 0.4737 0.6385 0.0867 0.053 Uiso 1 1 calc R . .
C12 C 0.8480(5) 0.8223(4) 0.0232(3) 0.0313(9) Uani 1 1 d . . .
C13 C 0.8243(6) 0.7935(4) -0.0757(4) 0.0419(12) Uani 1 1 d . . .
H13 H 0.7408 0.7585 -0.1036 0.050 Uiso 1 1 calc R . .
C14 C 0.9251(7) 0.8171(5) -0.1325(4) 0.0528(15) Uani 1 1 d . . .
H14 H 0.9094 0.7985 -0.1991 0.063 Uiso 1 1 calc R . .
C15 C 1.0475(7) 0.8673(5) -0.0921(5) 0.0564(16) Uani 1 1 d . . .
H15 H 1.1152 0.8812 -0.1315 0.068 Uiso 1 1 calc R . .
C16 C 1.0724(5) 0.8975(5) 0.0050(5) 0.0500(14) Uani 1 1 d . . .
H16 H 1.1563 0.9327 0.0321 0.060 Uiso 1 1 calc R . .
C17 C 0.9717(5) 0.8753(4) 0.0634(4) 0.0382(11) Uani 1 1 d . . .
H17 H 0.9879 0.8964 0.1300 0.046 Uiso 1 1 calc R . .
C18 C 0.8531(4) 0.7560(4) 0.4113(3) 0.0309(10) Uani 1 1 d . . .
C19 C 0.7351(5) 0.6980(5) 0.4292(4) 0.0431(12) Uani 1 1 d . . .
H19 H 0.6655 0.6768 0.3832 0.052 Uiso 1 1 calc R . .
C20 C 0.7186(7) 0.6709(5) 0.5154(4) 0.0543(15) Uani 1 1 d . . .
H20 H 0.6385 0.6301 0.5269 0.065 Uiso 1 1 calc R . .
C21 C 0.8190(7) 0.7036(5) 0.5833(4) 0.0575(16) Uani 1 1 d . . .
H21 H 0.8080 0.6839 0.6408 0.069 Uiso 1 1 calc R . .
C22 C 0.9357(6) 0.7652(6) 0.5682(4) 0.0531(15) Uani 1 1 d . . .
H22 H 1.0033 0.7897 0.6161 0.064 Uiso 1 1 calc R . .
C23 C 0.9540(5) 0.7913(5) 0.4811(3) 0.0420(12) Uani 1 1 d . . .
H23 H 1.0341 0.8325 0.4700 0.050 Uiso 1 1 calc R . .
C24 C 1.0439(5) 0.8407(4) 0.2901(3) 0.0363(11) Uani 1 1 d . . .
C25 C 1.0850(6) 0.9515(5) 0.3352(5) 0.0514(14) Uani 1 1 d . . .
H25 H 1.0254 0.9903 0.3649 0.062 Uiso 1 1 calc R . .
C26 C 1.2139(6) 1.0063(6) 0.3370(6) 0.073(2) Uani 1 1 d . . .
H26 H 1.2418 1.0805 0.3711 0.087 Uiso 1 1 calc R . .
C27 C 1.2991(7) 0.9524(7) 0.2896(6) 0.076(2) Uani 1 1 d . . .
H27 H 1.3849 0.9901 0.2880 0.091 Uiso 1 1 calc R . .
C28 C 1.2598(6) 0.8435(8) 0.2444(5) 0.077(2) Uani 1 1 d . . .
H28 H 1.3192 0.8057 0.2129 0.093 Uiso 1 1 calc R . .
C29 C 1.1320(5) 0.7880(6) 0.2446(4) 0.0526(15) Uani 1 1 d . . .
H29 H 1.1060 0.7129 0.2129 0.063 Uiso 1 1 calc R . .
C30 C 0.6878(4) 1.0565(4) 0.3418(4) 0.0365(11) Uani 1 1 d . . .
C31 C 0.6100(7) 1.2145(6) 0.3321(6) 0.0713(9) Uani 1 1 d . . .
H31A H 0.5460 1.2480 0.3687 0.086 Uiso 1 1 calc R . .
H31B H 0.5669 1.1662 0.2714 0.086 Uiso 1 1 calc R . .
C32 C 0.7162(7) 1.3039(6) 0.3123(6) 0.0713(9) Uani 1 1 d . . .
H32A H 0.7875 1.2732 0.2871 0.107 Uiso 1 1 calc R . .
H32B H 0.7456 1.3611 0.3711 0.107 Uiso 1 1 calc R . .
H32C H 0.6834 1.3344 0.2660 0.107 Uiso 1 1 calc R . .
C33 C 0.6784(7) 1.1933(6) 0.4898(5) 0.0713(9) Uani 1 1 d . . .
H33A H 0.7181 1.2720 0.5055 0.086 Uiso 1 1 calc R . .
H33B H 0.7372 1.1580 0.5148 0.086 Uiso 1 1 calc R . .
C34 C 0.5527(7) 1.1747(6) 0.5359(6) 0.0713(9) Uani 1 1 d . . .
H34A H 0.5205 1.0970 0.5293 0.107 Uiso 1 1 calc R . .
H34B H 0.4908 1.2009 0.5051 0.107 Uiso 1 1 calc R . .
H34C H 0.5659 1.2141 0.6030 0.107 Uiso 1 1 calc R . .
P3 P 0.4119(2) 0.4929(2) 0.25386(13) 0.0859(8) Uani 1 1 d D . .
F1 F 0.3855(9) 0.4604(7) 0.1410(5) 0.070(2) Uiso 0.50 1 d PD A 1
F2 F 0.4310(10) 0.5139(8) 0.3655(6) 0.094(3) Uiso 0.50 1 d PD A 1
F6 F 0.3980(8) 0.3597(6) 0.2505(5) 0.072(2) Uiso 0.50 1 d PD A 1
F5 F 0.2594(9) 0.4555(9) 0.2563(7) 0.111(4) Uiso 0.50 1 d PD A 1
F3 F 0.5588(10) 0.4975(10) 0.2441(8) 0.134(5) Uiso 0.50 1 d PD A 1
F4 F 0.4258(14) 0.6100(9) 0.2598(9) 0.151(6) Uiso 0.50 1 d PD A 1
F1A F 0.4395(11) 0.4512(8) 0.1465(6) 0.096(3) Uiso 0.50 1 d PD A 2
F2A F 0.3797(10) 0.5509(9) 0.3610(6) 0.100(3) Uiso 0.50 1 d PD A 2
F3A F 0.5247(14) 0.4639(12) 0.2911(11) 0.215(9) Uiso 0.50 1 d PD A 2
F4A F 0.5042(8) 0.6112(6) 0.2546(5) 0.0638(19) Uiso 0.50 1 d PD A 2
F5A F 0.2995(13) 0.5479(13) 0.2205(10) 0.196(8) Uiso 0.50 1 d PD A 2
F6A F 0.3120(14) 0.3938(10) 0.2523(9) 0.161(6) Uiso 0.50 1 d PD A 2
O1 O 1.1005(12) 0.5936(10) 0.3399(9) 0.195(5) Uiso 1 1 d . . .
H1 H 1.1052 0.5594 0.2837 0.292 Uiso 1 1 d R . .
C35 C 1.0419(12) 0.5238(11) 0.3890(9) 0.122(4) Uiso 1 1 d . . .
H35A H 1.1048 0.5148 0.4325 0.183 Uiso 1 1 calc R . .
H35B H 1.0029 0.4534 0.3448 0.183 Uiso 1 1 calc R . .
H35C H 0.9758 0.5530 0.4250 0.183 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'
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'
S S 0.1246 0.1234 '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
P1 Ni1 P2 95.28(5) .
P1 Ni1 S1 170.69(5) .
P2 Ni1 S1 93.33(5) .
P1 Ni1 S2 92.57(5) .
P2 Ni1 S2 169.47(6) .
S1 Ni1 S2 79.34(6) .
C30 S1 Ni1 85.56(17) .
C30 S2 Ni1 85.06(17) .
C12 P1 C6 107.0(2) .
C12 P1 C1 102.2(2) .
C6 P1 C1 104.1(2) .
C12 P1 Ni1 115.36(16) .
C6 P1 Ni1 112.61(15) .
C1 P1 Ni1 114.40(15) .
C24 P2 C18 106.2(2) .
C24 P2 C2 105.2(2) .
C18 P2 C2 100.1(2) .
C24 P2 Ni1 109.90(17) .
C18 P2 Ni1 116.46(14) .
C2 P2 Ni1 117.75(16) .
C3 N1 C2 119.3(4) .
C3 N1 C1 117.4(3) .
C2 N1 C1 114.5(4) .
C30 N2 C33 121.6(6) .
C30 N2 C31 121.3(6) .
C33 N2 C31 117.0(6) .
N1 C1 P1 108.9(3) .
N1 C1 H1A 109.9 .
P1 C1 H1A 109.9 .
N1 C1 H1B 109.9 .
P1 C1 H1B 109.9 .
H1A C1 H1B 108.3 .
N1 C2 P2 110.4(3) .
N1 C2 H2A 109.6 .
P2 C2 H2A 109.6 .
N1 C2 H2B 109.6 .
P2 C2 H2B 109.6 .
H2A C2 H2B 108.1 .
C4 C3 C5 117.5(4) .
C4 C3 N1 119.3(4) .
C5 C3 N1 123.2(4) .
C5 C4 C3 121.4(4) 2_765
C5 C4 H4 119.3 2_765
C3 C4 H4 119.3 .
C4 C5 C3 121.1(4) 2_765
C4 C5 H5 119.4 2_765
C3 C5 H5 119.4 .
C7 C6 C11 119.4(5) .
C7 C6 P1 122.0(4) .
C11 C6 P1 118.5(4) .
C6 C7 C8 119.9(6) .
C6 C7 H7 120.1 .
C8 C7 H7 120.1 .
C9 C8 C7 120.2(6) .
C9 C8 H8 119.9 .
C7 C8 H8 119.9 .
C10 C9 C8 120.1(6) .
C10 C9 H9 120.0 .
C8 C9 H9 120.0 .
C9 C10 C11 121.7(6) .
C9 C10 H10 119.1 .
C11 C10 H10 119.1 .
C10 C11 C6 118.8(5) .
C10 C11 H11 120.6 .
C6 C11 H11 120.6 .
C17 C12 C13 119.5(5) .
C17 C12 P1 118.5(4) .
C13 C12 P1 121.6(4) .
C14 C13 C12 119.5(5) .
C14 C13 H13 120.3 .
C12 C13 H13 120.3 .
C15 C14 C13 120.5(6) .
C15 C14 H14 119.8 .
C13 C14 H14 119.8 .
C16 C15 C14 120.9(5) .
C16 C15 H15 119.6 .
C14 C15 H15 119.6 .
C15 C16 C17 119.4(6) .
C15 C16 H16 120.3 .
C17 C16 H16 120.3 .
C12 C17 C16 120.3(5) .
C12 C17 H17 119.9 .
C16 C17 H17 119.9 .
C19 C18 C23 119.7(5) .
C19 C18 P2 118.2(4) .
C23 C18 P2 122.0(4) .
C18 C19 C20 120.2(5) .
C18 C19 H19 119.9 .
C20 C19 H19 119.9 .
C21 C20 C19 120.0(6) .
C21 C20 H20 120.0 .
C19 C20 H20 120.0 .
C20 C21 C22 120.6(5) .
C20 C21 H21 119.7 .
C22 C21 H21 119.7 .
C21 C22 C23 119.9(5) .
C21 C22 H22 120.1 .
C23 C22 H22 120.1 .
C18 C23 C22 119.6(5) .
C18 C23 H23 120.2 .
C22 C23 H23 120.2 .
C29 C24 C25 118.0(5) .
C29 C24 P2 124.4(4) .
C25 C24 P2 117.5(4) .
C24 C25 C26 120.7(6) .
C24 C25 H25 119.7 .
C26 C25 H25 119.7 .
C27 C26 C25 120.0(7) .
C27 C26 H26 120.0 .
C25 C26 H26 120.0 .
C26 C27 C28 119.8(7) .
C26 C27 H27 120.1 .
C28 C27 H27 120.1 .
C27 C28 C29 120.2(6) .
C27 C28 H28 119.9 .
C29 C28 H28 119.9 .
C24 C29 C28 121.1(6) .
C24 C29 H29 119.4 .
C28 C29 H29 119.4 .
N2 C30 S1 126.1(5) .
N2 C30 S2 124.1(5) .
S1 C30 S2 109.8(3) .
N2 C31 C32 112.5(6) .
N2 C31 H31A 109.1 .
C32 C31 H31A 109.1 .
N2 C31 H31B 109.1 .
C32 C31 H31B 109.1 .
H31A C31 H31B 107.8 .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
N2 C33 C34 110.9(6) .
N2 C33 H33A 109.5 .
C34 C33 H33A 109.5 .
N2 C33 H33B 109.5 .
C34 C33 H33B 109.5 .
H33A C33 H33B 108.1 .
C33 C34 H34A 109.5 .
C33 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C33 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
F6A P3 F4 140.5(8) .
F6A P3 F3A 99.5(7) .
F4 P3 F3A 116.3(8) .
F6A P3 F3 124.9(7) .
F4 P3 F3 94.6(6) .
F3A P3 F3 35.7(7) .
F6A P3 F1A 94.2(6) .
F4 P3 F1A 99.0(6) .
F3A P3 F1A 94.5(6) .
F3 P3 F1A 69.5(6) .
F6A P3 F2 88.0(6) .
F4 P3 F2 93.8(6) .
F3A P3 F2 62.5(6) .
F3 P3 F2 90.4(5) .
F1A P3 F2 156.9(6) .
F6A P3 F1 86.9(6) .
F4 P3 F1 91.1(5) .
F3A P3 F1 117.0(7) .
F3 P3 F1 91.3(5) .
F1A P3 F1 22.8(4) .
F2 P3 F1 174.6(5) .
F6A P3 F5 40.7(6) .
F4 P3 F5 99.7(6) .
F3A P3 F5 135.7(7) .
F3 P3 F5 165.4(6) .
F1A P3 F5 105.0(6) .
F2 P3 F5 91.6(5) .
F1 P3 F5 85.5(5) .
F6A P3 F2A 90.4(6) .
F4 P3 F2A 73.4(6) .
F3A P3 F2A 91.3(6) .
F3 P3 F2A 113.0(6) .
F1A P3 F2A 172.0(6) .
F2 P3 F2A 29.7(4) .
F1 P3 F2A 151.7(5) .
F5 P3 F2A 74.4(5) .
F6A P3 F4A 171.3(7) .
F4 P3 F4A 30.9(5) .
F3A P3 F4A 88.8(6) .
F3 P3 F4A 63.7(5) .
F1A P3 F4A 87.7(4) .
F2 P3 F4A 93.6(5) .
F1 P3 F4A 91.7(4) .
F5 P3 F4A 130.6(5) .
F2A P3 F4A 86.8(4) .
F6A P3 F5A 89.4(6) .
F4 P3 F5A 53.9(7) .
F3A P3 F5A 170.0(8) .
F3 P3 F5A 139.5(7) .
F1A P3 F5A 89.2(6) .
F2 P3 F5A 113.9(6) .
F1 P3 F5A 67.5(6) .
F5 P3 F5A 51.4(6) .
F2A P3 F5A 84.2(5) .
F4A P3 F5A 82.1(6) .
F6A P3 F6 40.2(6) .
F4 P3 F6 178.2(6) .
F3A P3 F6 62.4(6) .
F3 P3 F6 84.9(5) .
F1A P3 F6 82.4(5) .
F2 P3 F6 84.5(4) .
F1 P3 F6 90.6(4) .
F5 P3 F6 80.9(4) .
F2A P3 F6 105.2(5) .
F4A P3 F6 148.5(4) .
F5A P3 F6 127.4(6) .
C35 O1 H1 109.8 .
O1 C35 H35A 109.5 .
O1 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
O1 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 P1 2.1717(14) .
Ni1 P2 2.1816(13) .
Ni1 S1 2.2037(14) .
Ni1 S2 2.2133(14) .
S1 C30 1.719(5) .
S2 C30 1.727(5) .
P1 C12 1.808(5) .
P1 C6 1.825(5) .
P1 C1 1.840(4) .
P2 C24 1.823(5) .
P2 C18 1.826(5) .
P2 C2 1.829(5) .
N1 C3 1.426(5) .
N1 C2 1.445(5) .
N1 C1 1.459(5) .
N2 C30 1.309(8) .
N2 C33 1.468(9) .
N2 C31 1.476(10) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 C4 1.382(6) .
C3 C5 1.386(6) .
C4 C5 1.377(6) 2_765
C4 H4 0.9400 .
C5 C4 1.377(6) 2_765
C5 H5 0.9400 .
C6 C7 1.370(7) .
C6 C11 1.402(8) .
C7 C8 1.410(9) .
C7 H7 0.9400 .
C8 C9 1.359(11) .
C8 H8 0.9400 .
C9 C10 1.350(10) .
C9 H9 0.9400 .
C10 C11 1.389(8) .
C10 H10 0.9400 .
C11 H11 0.9400 .
C12 C17 1.389(7) .
C12 C13 1.396(7) .
C13 C14 1.389(8) .
C13 H13 0.9400 .
C14 C15 1.374(9) .
C14 H14 0.9400 .
C15 C16 1.371(9) .
C15 H15 0.9400 .
C16 C17 1.400(7) .
C16 H16 0.9400 .
C17 H17 0.9400 .
C18 C19 1.379(7) .
C18 C23 1.388(7) .
C19 C20 1.393(7) .
C19 H19 0.9400 .
C20 C21 1.368(9) .
C20 H20 0.9400 .
C21 C22 1.374(9) .
C21 H21 0.9400 .
C22 C23 1.401(7) .
C22 H22 0.9400 .
C23 H23 0.9400 .
C24 C29 1.364(7) .
C24 C25 1.384(8) .
C25 C26 1.397(9) .
C25 H25 0.9400 .
C26 C27 1.358(10) .
C26 H26 0.9400 .
C27 C28 1.362(12) .
C27 H27 0.9400 .
C28 C29 1.393(9) .
C28 H28 0.9400 .
C29 H29 0.9400 .
C31 C32 1.518(11) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 H32C 0.9700 .
C33 C34 1.503(10) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 H34C 0.9700 .
P3 F6A 1.470(11) .
P3 F4 1.478(11) .
P3 F3A 1.487(12) .
P3 F3 1.568(10) .
P3 F1A 1.568(9) .
P3 F2 1.580(8) .
P3 F1 1.592(8) .
P3 F5 1.595(10) .
P3 F2A 1.621(9) .
P3 F4A 1.626(7) .
P3 F5A 1.665(12) .
P3 F6 1.696(8) .
O1 C35 1.348(14) .
O1 H1 0.8300 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 H35C 0.9700 .
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
_geom_torsion_site_symmetry_4
P1 Ni1 S1 C30 -32.9(4) .
P2 Ni1 S1 C30 169.45(17) .
S2 Ni1 S1 C30 -2.93(17) .
P1 Ni1 S2 C30 178.29(17) .
P2 Ni1 S2 C30 -43.5(3) .
S1 Ni1 S2 C30 2.92(17) .
P2 Ni1 P1 C12 -88.65(17) .
S1 Ni1 P1 C12 113.7(4) .
S2 Ni1 P1 C12 84.33(17) .
P2 Ni1 P1 C6 148.09(18) .
S1 Ni1 P1 C6 -9.5(4) .
S2 Ni1 P1 C6 -38.94(18) .
P2 Ni1 P1 C1 29.46(17) .
S1 Ni1 P1 C1 -128.2(4) .
S2 Ni1 P1 C1 -157.56(17) .
P1 Ni1 P2 C24 95.18(17) .
S1 Ni1 P2 C24 -88.35(17) .
S2 Ni1 P2 C24 -42.9(3) .
P1 Ni1 P2 C18 -144.00(18) .
S1 Ni1 P2 C18 32.46(18) .
S2 Ni1 P2 C18 77.9(3) .
P1 Ni1 P2 C2 -25.18(19) .
S1 Ni1 P2 C2 151.29(19) .
S2 Ni1 P2 C2 -163.2(3) .
C3 N1 C1 P1 -127.8(4) .
C2 N1 C1 P1 85.0(4) .
C12 P1 C1 N1 68.3(3) .
C6 P1 C1 N1 179.6(3) .
Ni1 P1 C1 N1 -57.0(3) .
C3 N1 C2 P2 135.2(4) .
C1 N1 C2 P2 -78.2(4) .
C24 P2 C2 N1 -76.6(4) .
C18 P2 C2 N1 173.4(3) .
Ni1 P2 C2 N1 46.2(4) .
C2 N1 C3 C4 -165.9(4) .
C1 N1 C3 C4 48.5(6) .
C2 N1 C3 C5 11.9(7) .
C1 N1 C3 C5 -133.7(5) .
C5 C3 C4 C5 1.0(8) 2_765
N1 C3 C4 C5 178.9(4) 2_765
C4 C3 C5 C4 -1.0(8) 2_765
N1 C3 C5 C4 -178.8(5) 2_765
C12 P1 C6 C7 -36.6(5) .
C1 P1 C6 C7 -144.3(4) .
Ni1 P1 C6 C7 91.2(4) .
C12 P1 C6 C11 145.6(4) .
C1 P1 C6 C11 37.9(4) .
Ni1 P1 C6 C11 -86.6(4) .
C11 C6 C7 C8 -2.1(8) .
P1 C6 C7 C8 -179.9(5) .
C6 C7 C8 C9 1.2(10) .
C7 C8 C9 C10 0.2(11) .
C8 C9 C10 C11 -0.5(10) .
C9 C10 C11 C6 -0.5(9) .
C7 C6 C11 C10 1.8(8) .
P1 C6 C11 C10 179.6(4) .
C6 P1 C12 C17 154.3(4) .
C1 P1 C12 C17 -96.6(4) .
Ni1 P1 C12 C17 28.1(4) .
C6 P1 C12 C13 -33.7(4) .
C1 P1 C12 C13 75.4(4) .
Ni1 P1 C12 C13 -159.8(3) .
C17 C12 C13 C14 0.8(7) .
P1 C12 C13 C14 -171.1(4) .
C12 C13 C14 C15 0.6(8) .
C13 C14 C15 C16 -1.5(9) .
C14 C15 C16 C17 0.8(9) .
C13 C12 C17 C16 -1.5(7) .
P1 C12 C17 C16 170.8(4) .
C15 C16 C17 C12 0.6(8) .
C24 P2 C18 C19 -173.6(4) .
C2 P2 C18 C19 -64.4(4) .
Ni1 P2 C18 C19 63.7(4) .
C24 P2 C18 C23 2.4(5) .
C2 P2 C18 C23 111.6(4) .
Ni1 P2 C18 C23 -120.4(4) .
C23 C18 C19 C20 -2.8(8) .
P2 C18 C19 C20 173.3(4) .
C18 C19 C20 C21 1.3(9) .
C19 C20 C21 C22 1.3(10) .
C20 C21 C22 C23 -2.4(10) .
C19 C18 C23 C22 1.7(8) .
P2 C18 C23 C22 -174.2(4) .
C21 C22 C23 C18 0.9(9) .
C18 P2 C24 C29 104.8(5) .
C2 P2 C24 C29 -0.7(5) .
Ni1 P2 C24 C29 -128.4(5) .
C18 P2 C24 C25 -77.3(5) .
C2 P2 C24 C25 177.1(4) .
Ni1 P2 C24 C25 49.5(5) .
C29 C24 C25 C26 -2.5(9) .
P2 C24 C25 C26 179.5(6) .
C24 C25 C26 C27 3.8(12) .
C25 C26 C27 C28 -3.3(13) .
C26 C27 C28 C29 1.6(13) .
C25 C24 C29 C28 0.8(9) .
P2 C24 C29 C28 178.6(5) .
C27 C28 C29 C24 -0.3(12) .
C33 N2 C30 S1 -1.8(9) .
C31 N2 C30 S1 175.5(5) .
C33 N2 C30 S2 176.8(5) .
C31 N2 C30 S2 -5.9(9) .
Ni1 S1 C30 N2 -177.3(5) .
Ni1 S1 C30 S2 3.9(2) .
Ni1 S2 C30 N2 177.3(5) .
Ni1 S2 C30 S1 -3.9(2) .
C30 N2 C31 C32 -94.6(8) .
C33 N2 C31 C32 82.8(8) .
C30 N2 C33 C34 -103.8(8) .
C31 N2 C33 C34 78.8(8) .
