# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ds
_database_code_depnum_ccdc_archive 'CCDC 1052508'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H33 Br Ni O2 P2'
_chemical_formula_sum            'C19 H33 Br Ni O2 P2'
_chemical_formula_weight         494.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  ' -P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3325(2)
_cell_length_b                   10.9016(2)
_cell_length_c                   12.7875(3)
_cell_angle_alpha                102.3140(10)
_cell_angle_beta                 94.6990(10)
_cell_angle_gamma                91.9580(10)
_cell_volume                     1129.45(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      4.16
_cell_measurement_theta_max      67.15

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.010
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    4.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            11375
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.16
_diffrn_reflns_theta_max         67.42
_reflns_number_total             3892
_reflns_number_gt                3598
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Platon Ortep'
_computing_publication_material  'LinXTL v.  3.8.1'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0635P)²+0.0593P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3892
_refine_ls_number_parameters     234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.65115(4) 0.23892(3) 0.24770(3) 0.02327(11) Uani 1 1 d . . .
Br1 Br 0.52323(3) 0.42896(2) 0.282935(17) 0.03264(11) Uani 1 1 d . . .
P1 P 0.60031(7) 0.20309(5) 0.40046(4) 0.02908(14) Uani 1 1 d . . .
P2 P 0.74906(6) 0.28146(5) 0.10620(4) 0.02376(14) Uani 1 1 d . . .
O1 O 0.7140(2) 0.08832(15) 0.41860(12) 0.0384(4) Uani 1 1 d . . .
O2 O 0.81616(19) 0.16372(14) 0.02436(12) 0.0340(4) Uani 1 1 d . . .
C1 C 0.7526(2) 0.08140(19) 0.23239(17) 0.0276(4) Uani 1 1 d . . .
C2 C 0.7810(3) 0.0320(2) 0.32507(19) 0.0326(5) Uani 1 1 d . . .
C3 C 0.8674(3) -0.0731(2) 0.3292(2) 0.0388(5) Uani 1 1 d . . .
H3 H 0.8857 -0.1010 0.3945 0.047 Uiso 1 1 calc R . .
C4 C 0.9259(3) -0.1363(2) 0.2366(2) 0.0407(6) Uani 1 1 d . . .
H4 H 0.9884 -0.2072 0.2382 0.049 Uiso 1 1 calc R . .
C5 C 0.8949(3) -0.0977(2) 0.1412(2) 0.0383(5) Uani 1 1 d . . .
H5 H 0.9339 -0.1435 0.0773 0.046 Uiso 1 1 calc R . .
C6 C 0.8063(3) 0.00867(19) 0.13796(18) 0.0312(5) Uani 1 1 d . . .
C7 C 0.7641(3) 0.0383(2) 0.03016(18) 0.0366(5) Uani 1 1 d . . .
H7A H 0.8140 -0.0226 -0.0251 0.044 Uiso 1 1 calc R . .
H7B H 0.6457 0.0276 0.0132 0.044 Uiso 1 1 calc R . .
C8 C 0.9365(3) 0.3810(2) 0.13758(18) 0.0323(5) Uani 1 1 d . . .
H8 H 0.9844 0.3808 0.0683 0.039 Uiso 1 1 calc R . .
C9 C 1.0560(3) 0.3227(3) 0.2075(2) 0.0447(6) Uani 1 1 d . . .
H9A H 1.1601 0.3704 0.2181 0.067 Uiso 1 1 calc R . .
H9B H 1.0701 0.2353 0.1719 0.067 Uiso 1 1 calc R . .
H9C H 1.0145 0.3250 0.2774 0.067 Uiso 1 1 calc R . .
C10 C 0.9101(3) 0.5171(2) 0.1899(2) 0.0435(6) Uani 1 1 d . . .
H10A H 0.8534 0.5197 0.2544 0.065 Uiso 1 1 calc R . .
H10B H 0.8453 0.5554 0.1391 0.065 Uiso 1 1 calc R . .
H10C H 1.0145 0.5639 0.2098 0.065 Uiso 1 1 calc R . .
C11 C 0.6192(3) 0.3540(2) 0.01620(16) 0.0323(5) Uani 1 1 d . . .
H11 H 0.5863 0.4356 0.0590 0.039 Uiso 1 1 calc R . .
C12 C 0.4663(3) 0.2697(3) -0.0235(2) 0.0501(7) Uani 1 1 d . . .
H12A H 0.3951 0.3098 -0.0696 0.075 Uiso 1 1 calc R . .
H12B H 0.4105 0.2571 0.0382 0.075 Uiso 1 1 calc R . .
H12C H 0.4953 0.1882 -0.0646 0.075 Uiso 1 1 calc R . .
C13 C 0.7056(4) 0.3823(3) -0.0779(2) 0.0496(7) Uani 1 1 d . . .
H13A H 0.7491 0.3051 -0.1169 0.074 Uiso 1 1 calc R . .
H13B H 0.7939 0.4455 -0.0504 0.074 Uiso 1 1 calc R . .
H13C H 0.6290 0.4144 -0.1265 0.074 Uiso 1 1 calc R . .
C14 C 0.6643(3) 0.3231(2) 0.52055(18) 0.0439(6) Uani 1 1 d . . .
H14 H 0.5870 0.3918 0.5245 0.053 Uiso 1 1 calc R . .
C15 C 0.8309(4) 0.3798(3) 0.5112(2) 0.0581(8) Uani 1 1 d . . .
H15A H 0.8612 0.4480 0.5740 0.087 Uiso 1 1 calc R . .
H15B H 0.8288 0.4132 0.4458 0.087 Uiso 1 1 calc R . .
H15C H 0.9098 0.3148 0.5078 0.087 Uiso 1 1 calc R . .
C16 C 0.6583(4) 0.2723(3) 0.6229(2) 0.0652(9) Uani 1 1 d . . .
H16A H 0.7346 0.2057 0.6221 0.098 Uiso 1 1 calc R . .
H16B H 0.5490 0.2380 0.6263 0.098 Uiso 1 1 calc R . .
H16C H 0.6872 0.3405 0.6859 0.098 Uiso 1 1 calc R . .
C17 C 0.3978(3) 0.1417(3) 0.4147(2) 0.0508(7) Uani 1 1 d . . .
H17 H 0.4065 0.0920 0.4720 0.061 Uiso 1 1 calc R . .
C18 C 0.3340(4) 0.0534(3) 0.3096(3) 0.0742(10) Uani 1 1 d . . .
H18A H 0.2254 0.0201 0.3164 0.111 Uiso 1 1 calc R . .
H18B H 0.4056 -0.0163 0.2933 0.111 Uiso 1 1 calc R . .
H18C H 0.3298 0.0994 0.2516 0.111 Uiso 1 1 calc R . .
C19 C 0.2839(3) 0.2476(3) 0.4482(3) 0.0626(9) Uani 1 1 d . . .
H19A H 0.2846 0.3040 0.3979 0.094 Uiso 1 1 calc R . .
H19B H 0.3200 0.2950 0.5209 0.094 Uiso 1 1 calc R . .
H19C H 0.1743 0.2115 0.4473 0.094 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C1 1.920(2) . ?
Ni1 P1 2.1443(6) . ?
Ni1 P2 2.1745(6) . ?
Ni1 Br1 2.3372(4) . ?
P1 O1 1.6389(16) . ?
P1 C14 1.821(3) . ?
P1 C17 1.831(3) . ?
P2 O2 1.6209(15) . ?
P2 C11 1.833(2) . ?
P2 C8 1.837(2) . ?
O1 C2 1.392(3) . ?
O2 C7 1.439(3) . ?
C1 C2 1.409(3) . ?
C1 C6 1.411(3) . ?
C2 C3 1.382(3) . ?
C3 C4 1.372(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.499(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.524(3) . ?
C8 C9 1.528(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.530(3) . ?
C11 C13 1.532(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.524(4) . ?
C14 C16 1.530(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.520(5) . ?
C17 C19 1.532(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
C1 Ni1 P1 83.39(7) . . ?
C1 Ni1 P2 93.06(7) . . ?
P1 Ni1 P2 169.26(3) . . ?
C1 Ni1 Br1 174.53(7) . . ?
P1 Ni1 Br1 91.153(19) . . ?
P2 Ni1 Br1 92.237(18) . . ?
O1 P1 C14 101.19(10) . . ?
O1 P1 C17 102.90(11) . . ?
C14 P1 C17 108.10(14) . . ?
O1 P1 Ni1 105.38(6) . . ?
C14 P1 Ni1 118.11(9) . . ?
C17 P1 Ni1 118.44(9) . . ?
O2 P2 C11 102.75(9) . . ?
O2 P2 C8 98.19(9) . . ?
C11 P2 C8 105.75(11) . . ?
O2 P2 Ni1 115.95(6) . . ?
C11 P2 Ni1 118.41(7) . . ?
C8 P2 Ni1 113.31(7) . . ?
C2 O1 P1 112.06(13) . . ?
C7 O2 P2 118.59(13) . . ?
C2 C1 C6 115.04(19) . . ?
C2 C1 Ni1 117.66(15) . . ?
C6 C1 Ni1 127.29(17) . . ?
C3 C2 O1 116.6(2) . . ?
C3 C2 C1 124.3(2) . . ?
O1 C2 C1 119.04(18) . . ?
C4 C3 C2 118.3(2) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 121.0(2) . . ?
C5 C6 C7 117.6(2) . . ?
C1 C6 C7 121.39(19) . . ?
O2 C7 C6 113.41(18) . . ?
O2 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
O2 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C10 C8 C9 111.4(2) . . ?
C10 C8 P2 113.21(16) . . ?
C9 C8 P2 109.15(16) . . ?
C10 C8 H8 107.6 . . ?
C9 C8 H8 107.6 . . ?
P2 C8 H8 107.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 111.3(2) . . ?
C12 C11 P2 109.42(17) . . ?
C13 C11 P2 112.68(17) . . ?
C12 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
P2 C11 H11 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 112.1(2) . . ?
C15 C14 P1 110.10(17) . . ?
C16 C14 P1 111.8(2) . . ?
C15 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
P1 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 111.7(3) . . ?
C18 C17 P1 108.80(19) . . ?
C19 C17 P1 111.8(2) . . ?
C18 C17 H17 108.2 . . ?
C19 C17 H17 108.2 . . ?
P1 C17 H17 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ni1 P1 O1 13.34(9) . . . . ?
P2 Ni1 P1 O1 -57.85(16) . . . . ?
Br1 Ni1 P1 O1 -166.26(7) . . . . ?
C1 Ni1 P1 C14 125.37(11) . . . . ?
P2 Ni1 P1 C14 54.18(17) . . . . ?
Br1 Ni1 P1 C14 -54.22(9) . . . . ?
C1 Ni1 P1 C17 -101.01(12) . . . . ?
P2 Ni1 P1 C17 -172.20(16) . . . . ?
Br1 Ni1 P1 C17 79.40(11) . . . . ?
C1 Ni1 P2 O2 17.20(9) . . . . ?
P1 Ni1 P2 O2 87.53(15) . . . . ?
Br1 Ni1 P2 O2 -164.16(7) . . . . ?
C1 Ni1 P2 C11 140.04(10) . . . . ?
P1 Ni1 P2 C11 -149.63(15) . . . . ?
Br1 Ni1 P2 C11 -41.32(9) . . . . ?
C1 Ni1 P2 C8 -95.27(10) . . . . ?
P1 Ni1 P2 C8 -24.94(17) . . . . ?
Br1 Ni1 P2 C8 83.37(8) . . . . ?
C14 P1 O1 C2 -135.87(16) . . . . ?
C17 P1 O1 C2 112.41(17) . . . . ?
Ni1 P1 O1 C2 -12.33(16) . . . . ?
C11 P2 O2 C7 -111.80(17) . . . . ?
C8 P2 O2 C7 139.91(17) . . . . ?
Ni1 P2 O2 C7 18.94(18) . . . . ?
P1 Ni1 C1 C2 -13.44(16) . . . . ?
P2 Ni1 C1 C2 156.38(16) . . . . ?
Br1 Ni1 C1 C2 -9.2(8) . . . . ?
P1 Ni1 C1 C6 167.96(19) . . . . ?
P2 Ni1 C1 C6 -22.21(18) . . . . ?
Br1 Ni1 C1 C6 172.2(5) . . . . ?
P1 O1 C2 C3 -174.42(17) . . . . ?
P1 O1 C2 C1 3.3(3) . . . . ?
C6 C1 C2 C3 5.7(3) . . . . ?
Ni1 C1 C2 C3 -173.02(18) . . . . ?
C6 C1 C2 O1 -171.79(18) . . . . ?
Ni1 C1 C2 O1 9.4(3) . . . . ?
O1 C2 C3 C4 175.7(2) . . . . ?
C1 C2 C3 C4 -1.9(4) . . . . ?
C2 C3 C4 C5 -1.9(4) . . . . ?
C3 C4 C5 C6 1.6(4) . . . . ?
C4 C5 C6 C1 2.6(3) . . . . ?
C4 C5 C6 C7 -174.5(2) . . . . ?
C2 C1 C6 C5 -5.9(3) . . . . ?
Ni1 C1 C6 C5 172.71(16) . . . . ?
C2 C1 C6 C7 171.03(19) . . . . ?
Ni1 C1 C6 C7 -10.3(3) . . . . ?
P2 O2 C7 C6 -59.3(2) . . . . ?
C5 C6 C7 O2 -125.0(2) . . . . ?
C1 C6 C7 O2 57.9(3) . . . . ?
O2 P2 C8 C10 164.30(17) . . . . ?
C11 P2 C8 C10 58.5(2) . . . . ?
Ni1 P2 C8 C10 -72.79(18) . . . . ?
O2 P2 C8 C9 -70.96(18) . . . . ?
C11 P2 C8 C9 -176.76(16) . . . . ?
Ni1 P2 C8 C9 51.95(18) . . . . ?
O2 P2 C11 C12 71.82(18) . . . . ?
C8 P2 C11 C12 174.27(17) . . . . ?
Ni1 P2 C11 C12 -57.41(18) . . . . ?
O2 P2 C11 C13 -52.57(19) . . . . ?
C8 P2 C11 C13 49.9(2) . . . . ?
Ni1 P2 C11 C13 178.20(15) . . . . ?
O1 P1 C14 C15 73.85(19) . . . . ?
C17 P1 C14 C15 -178.45(18) . . . . ?
Ni1 P1 C14 C15 -40.5(2) . . . . ?
O1 P1 C14 C16 -51.5(2) . . . . ?
C17 P1 C14 C16 56.2(2) . . . . ?
Ni1 P1 C14 C16 -165.83(17) . . . . ?
O1 P1 C17 C18 -80.5(2) . . . . ?
C14 P1 C17 C18 173.0(2) . . . . ?
Ni1 P1 C17 C18 35.2(2) . . . . ?
O1 P1 C17 C19 155.74(19) . . . . ?
C14 P1 C17 C19 49.2(2) . . . . ?
Ni1 P1 C17 C19 -88.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        67.42
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.077
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_den51
_database_code_depnum_ccdc_archive 'CCDC 1052509'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H40 Ni1 O5 P2 S1'
_chemical_formula_sum            'C26 H40 Ni O5 P2 S'
_chemical_formula_weight         585.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4032(3)
_cell_length_b                   16.9796(7)
_cell_length_c                   21.3710(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.376(2)
_cell_angle_gamma                90.00
_cell_volume                     2940.13(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9581
_cell_measurement_theta_min      5.02
_cell_measurement_theta_max      67.59

_exptl_crystal_description       needle
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    2.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            46781
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         67.95
_reflns_number_total             5319
_reflns_number_gt                4934
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Platon Ortep'
_computing_publication_material  'LinXTL v.  3.8.1'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0554P)²+0.8606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5319
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.25770(3) 0.736768(14) 0.685309(11) 0.01922(9) Uani 1 1 d . . .
S1 S 0.22317(4) 0.59654(2) 0.773272(18) 0.02239(10) Uani 1 1 d . . .
P1 P 0.26488(5) 0.65599(2) 0.607514(18) 0.02221(10) Uani 1 1 d . . .
P2 P 0.19623(5) 0.83103(2) 0.745023(19) 0.02411(11) Uani 1 1 d . . .
O1 O 0.33551(15) 0.70766(7) 0.55619(5) 0.0292(3) Uani 1 1 d . . .
O2 O 0.28883(14) 0.91437(6) 0.74557(5) 0.0279(2) Uani 1 1 d . . .
O3 O 0.14897(14) 0.66293(6) 0.72944(5) 0.0269(2) Uani 1 1 d . . .
O4 O 0.39118(14) 0.61312(7) 0.80922(6) 0.0321(3) Uani 1 1 d . . .
O5 O 0.19950(15) 0.52251(7) 0.73912(6) 0.0313(3) Uani 1 1 d . . .
C1 C 0.36317(18) 0.80787(9) 0.63933(7) 0.0213(3) Uani 1 1 d . . .
C2 C 0.38403(19) 0.78347(9) 0.57923(7) 0.0234(3) Uani 1 1 d . . .
C3 C 0.4534(2) 0.82917(10) 0.53972(8) 0.0271(3) Uani 1 1 d . . .
H3 H 0.4651 0.8092 0.4997 0.032 Uiso 1 1 calc R . .
C4 C 0.5052(2) 0.90452(10) 0.55985(8) 0.0288(3) Uani 1 1 d . . .
H4 H 0.5493 0.9378 0.5328 0.035 Uiso 1 1 calc R . .
C5 C 0.49268(19) 0.93125(10) 0.61946(8) 0.0270(3) Uani 1 1 d . . .
H5 H 0.5295 0.9828 0.6333 0.032 Uiso 1 1 calc R . .
C6 C 0.42665(18) 0.88346(9) 0.65964(7) 0.0235(3) Uani 1 1 d . . .
C7 C 0.4421(2) 0.91415(10) 0.72692(8) 0.0287(3) Uani 1 1 d . . .
H7A H 0.5234 0.8815 0.7582 0.034 Uiso 1 1 calc R . .
H7B H 0.4856 0.9686 0.7299 0.034 Uiso 1 1 calc R . .
C8 C -0.0185(2) 0.86116(10) 0.71194(10) 0.0390(4) Uani 1 1 d . . .
H8 H -0.0401 0.9074 0.7375 0.047 Uiso 1 1 calc R . .
C9 C -0.0432(2) 0.88710(12) 0.64195(11) 0.0442(5) Uani 1 1 d . . .
H9A H -0.0259 0.8421 0.6158 0.066 Uiso 1 1 calc R . .
H9B H 0.0362 0.9287 0.6400 0.066 Uiso 1 1 calc R . .
H9C H -0.1557 0.9072 0.6249 0.066 Uiso 1 1 calc R . .
C10 C -0.1390(3) 0.79528(13) 0.71752(15) 0.0607(7) Uani 1 1 d . . .
H10A H -0.2525 0.8131 0.6987 0.091 Uiso 1 1 calc R . .
H10B H -0.1242 0.7820 0.7633 0.091 Uiso 1 1 calc R . .
H10C H -0.1172 0.7486 0.6941 0.091 Uiso 1 1 calc R . .
C11 C 0.2253(3) 0.81036(11) 0.83146(9) 0.0443(5) Uani 1 1 d . . .
H11 H 0.1688 0.7594 0.8351 0.053 Uiso 1 1 calc R . .
C12 C 0.1494(4) 0.87400(14) 0.86577(12) 0.0668(8) Uani 1 1 d . . .
H12A H 0.1742 0.8620 0.9122 0.100 Uiso 1 1 calc R . .
H12B H 0.0295 0.8751 0.8473 0.100 Uiso 1 1 calc R . .
H12C H 0.1959 0.9255 0.8597 0.100 Uiso 1 1 calc R . .
C13 C 0.4084(4) 0.79971(13) 0.86376(10) 0.0594(7) Uani 1 1 d . . .
H13A H 0.4663 0.8495 0.8621 0.089 Uiso 1 1 calc R . .
H13B H 0.4531 0.7588 0.8409 0.089 Uiso 1 1 calc R . .
H13C H 0.4238 0.7840 0.9091 0.089 Uiso 1 1 calc R . .
C14 C 0.0697(2) 0.62080(10) 0.55450(8) 0.0310(4) Uani 1 1 d . . .
H14 H 0.0949 0.5957 0.5159 0.037 Uiso 1 1 calc R . .
C15 C -0.0462(3) 0.68999(14) 0.52991(12) 0.0539(6) Uani 1 1 d . . .
H15A H -0.1425 0.6715 0.4963 0.081 Uiso 1 1 calc R . .
H15B H 0.0120 0.7302 0.5116 0.081 Uiso 1 1 calc R . .
H15C H -0.0825 0.7126 0.5660 0.081 Uiso 1 1 calc R . .
C16 C -0.0103(3) 0.55825(14) 0.58733(10) 0.0495(5) Uani 1 1 d . . .
H16A H -0.0329 0.5804 0.6264 0.074 Uiso 1 1 calc R . .
H16B H 0.0645 0.5132 0.5993 0.074 Uiso 1 1 calc R . .
H16C H -0.1140 0.5409 0.5574 0.074 Uiso 1 1 calc R . .
C17 C 0.4031(2) 0.57132(10) 0.62469(8) 0.0276(3) Uani 1 1 d . . .
H17 H 0.3583 0.5334 0.6516 0.033 Uiso 1 1 calc R . .
C18 C 0.4171(3) 0.52792(12) 0.56349(9) 0.0468(5) Uani 1 1 d . . .
H18A H 0.4535 0.5648 0.5348 0.070 Uiso 1 1 calc R . .
H18B H 0.3093 0.5061 0.5408 0.070 Uiso 1 1 calc R . .
H18C H 0.4976 0.4851 0.5757 0.070 Uiso 1 1 calc R . .
C19 C 0.5721(2) 0.59839(12) 0.66495(10) 0.0402(4) Uani 1 1 d . . .
H19A H 0.6452 0.5527 0.6767 0.060 Uiso 1 1 calc R . .
H19B H 0.5608 0.6244 0.7045 0.060 Uiso 1 1 calc R . .
H19C H 0.6191 0.6355 0.6396 0.060 Uiso 1 1 calc R . .
C20 C 0.09921(19) 0.59591(9) 0.82842(7) 0.0229(3) Uani 1 1 d . . .
C21 C -0.0705(2) 0.59379(10) 0.80417(8) 0.0299(4) Uani 1 1 d . . .
H21 H -0.1184 0.5912 0.7586 0.036 Uiso 1 1 calc R . .
C22 C -0.1709(2) 0.59547(11) 0.84623(9) 0.0331(4) Uani 1 1 d . . .
H22 H -0.2874 0.5944 0.8293 0.040 Uiso 1 1 calc R . .
C23 C -0.1022(2) 0.59864(10) 0.91301(9) 0.0332(4) Uani 1 1 d . . .
C24 C 0.0686(2) 0.59973(11) 0.93660(8) 0.0359(4) Uani 1 1 d . . .
H24 H 0.1168 0.6012 0.9821 0.043 Uiso 1 1 calc R . .
C25 C 0.1701(2) 0.59866(10) 0.89478(8) 0.0298(4) Uani 1 1 d . . .
H25 H 0.2867 0.5998 0.9115 0.036 Uiso 1 1 calc R . .
C26 C -0.2134(3) 0.60053(14) 0.95809(11) 0.0491(5) Uani 1 1 d . . .
H26A H -0.3287 0.6038 0.9325 0.074 Uiso 1 1 calc R . .
H26B H -0.1864 0.6466 0.9866 0.074 Uiso 1 1 calc R . .
H26C H -0.1972 0.5525 0.9844 0.074 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C1 1.9158(15) . ?
Ni1 O3 1.9374(11) . ?
Ni1 P1 2.1684(4) . ?
Ni1 P2 2.1924(4) . ?
S1 O5 1.4407(12) . ?
S1 O4 1.4448(12) . ?
S1 O3 1.4923(11) . ?
S1 C20 1.7678(16) . ?
P1 O1 1.6341(11) . ?
P1 C17 1.8234(16) . ?
P1 C14 1.8291(17) . ?
P2 O2 1.6136(11) . ?
P2 C8 1.8280(19) . ?
P2 C11 1.8319(18) . ?
O1 C2 1.3997(19) . ?
O2 C7 1.445(2) . ?
C1 C2 1.404(2) . ?
C1 C6 1.413(2) . ?
C2 C3 1.384(2) . ?
C3 C4 1.383(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.502(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.520(3) . ?
C8 C10 1.535(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.521(4) . ?
C11 C12 1.536(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.524(3) . ?
C14 C15 1.528(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.523(2) . ?
C17 C18 1.533(2) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.383(2) . ?
C20 C25 1.386(2) . ?
C21 C22 1.387(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(3) . ?
C23 C26 1.510(2) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
C1 Ni1 O3 178.26(6) . . ?
C1 Ni1 P1 83.95(5) . . ?
O3 Ni1 P1 94.39(4) . . ?
C1 Ni1 P2 92.92(5) . . ?
O3 Ni1 P2 88.55(4) . . ?
P1 Ni1 P2 165.19(2) . . ?
O5 S1 O4 115.06(7) . . ?
O5 S1 O3 111.25(7) . . ?
O4 S1 O3 111.92(7) . . ?
O5 S1 C20 107.81(7) . . ?
O4 S1 C20 108.19(7) . . ?
O3 S1 C20 101.60(7) . . ?
O1 P1 C17 103.47(7) . . ?
O1 P1 C14 100.68(7) . . ?
C17 P1 C14 106.61(8) . . ?
O1 P1 Ni1 105.31(4) . . ?
C17 P1 Ni1 119.35(5) . . ?
C14 P1 Ni1 118.61(6) . . ?
O2 P2 C8 100.49(7) . . ?
O2 P2 C11 103.04(8) . . ?
C8 P2 C11 107.31(10) . . ?
O2 P2 Ni1 117.19(4) . . ?
C8 P2 Ni1 109.88(6) . . ?
C11 P2 Ni1 117.27(6) . . ?
C2 O1 P1 112.42(9) . . ?
C7 O2 P2 117.31(10) . . ?
S1 O3 Ni1 128.45(7) . . ?
C2 C1 C6 114.86(14) . . ?
C2 C1 Ni1 118.04(11) . . ?
C6 C1 Ni1 127.09(11) . . ?
C3 C2 O1 115.56(13) . . ?
C3 C2 C1 124.57(15) . . ?
O1 C2 C1 119.86(13) . . ?
C4 C3 C2 118.54(15) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 119.72(15) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.98(15) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 121.15(14) . . ?
C5 C6 C7 116.03(14) . . ?
C1 C6 C7 122.58(14) . . ?
O2 C7 C6 114.08(13) . . ?
O2 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
O2 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C10 111.54(19) . . ?
C9 C8 P2 108.95(13) . . ?
C10 C8 P2 111.71(14) . . ?
C9 C8 H8 108.2 . . ?
C10 C8 H8 108.2 . . ?
P2 C8 H8 108.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 111.4(2) . . ?
C13 C11 P2 109.18(15) . . ?
C12 C11 P2 112.67(16) . . ?
C13 C11 H11 107.8 . . ?
C12 C11 H11 107.8 . . ?
P2 C11 H11 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 112.07(17) . . ?
C16 C14 P1 112.03(12) . . ?
C15 C14 P1 110.31(13) . . ?
C16 C14 H14 107.4 . . ?
C15 C14 H14 107.4 . . ?
P1 C14 H14 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 110.85(15) . . ?
C19 C17 P1 108.94(12) . . ?
C18 C17 P1 113.35(12) . . ?
C19 C17 H17 107.8 . . ?
C18 C17 H17 107.8 . . ?
P1 C17 H17 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.34(15) . . ?
C21 C20 S1 118.80(12) . . ?
C25 C20 S1 120.85(12) . . ?
C20 C21 C22 120.05(15) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.50(16) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 118.71(16) . . ?
C24 C23 C26 121.50(17) . . ?
C22 C23 C26 119.78(17) . . ?
C23 C24 C25 121.17(16) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C24 119.21(16) . . ?
C20 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ni1 P1 O1 -5.63(6) . . . . ?
O3 Ni1 P1 O1 173.83(6) . . . . ?
P2 Ni1 P1 O1 72.82(9) . . . . ?
C1 Ni1 P1 C17 109.90(8) . . . . ?
O3 Ni1 P1 C17 -70.63(7) . . . . ?
P2 Ni1 P1 C17 -171.65(9) . . . . ?
C1 Ni1 P1 C14 -117.23(8) . . . . ?
O3 Ni1 P1 C14 62.23(7) . . . . ?
P2 Ni1 P1 C14 -38.78(10) . . . . ?
C1 Ni1 P2 O2 -14.51(7) . . . . ?
O3 Ni1 P2 O2 166.42(6) . . . . ?
P1 Ni1 P2 O2 -91.81(9) . . . . ?
C1 Ni1 P2 C8 99.28(8) . . . . ?
O3 Ni1 P2 C8 -79.79(7) . . . . ?
P1 Ni1 P2 C8 21.97(10) . . . . ?
C1 Ni1 P2 C11 -137.89(10) . . . . ?
O3 Ni1 P2 C11 43.05(9) . . . . ?
P1 Ni1 P2 C11 144.81(11) . . . . ?
C17 P1 O1 C2 -120.40(11) . . . . ?
C14 P1 O1 C2 129.46(11) . . . . ?
Ni1 P1 O1 C2 5.63(11) . . . . ?
C8 P2 O2 C7 -140.16(12) . . . . ?
C11 P2 O2 C7 109.15(13) . . . . ?
Ni1 P2 O2 C7 -21.22(12) . . . . ?
O5 S1 O3 Ni1 -98.85(9) . . . . ?
O4 S1 O3 Ni1 31.42(11) . . . . ?
C20 S1 O3 Ni1 146.64(9) . . . . ?
C1 Ni1 O3 S1 97.8(18) . . . . ?
P1 Ni1 O3 S1 79.97(9) . . . . ?
P2 Ni1 O3 S1 -114.56(9) . . . . ?
O3 Ni1 C1 C2 -12.7(19) . . . . ?
P1 Ni1 C1 C2 5.19(11) . . . . ?
P2 Ni1 C1 C2 -160.28(11) . . . . ?
O3 Ni1 C1 C6 168.5(18) . . . . ?
P1 Ni1 C1 C6 -173.65(14) . . . . ?
P2 Ni1 C1 C6 20.87(13) . . . . ?
P1 O1 C2 C3 176.70(11) . . . . ?
P1 O1 C2 C1 -2.31(18) . . . . ?
C6 C1 C2 C3 -3.0(2) . . . . ?
Ni1 C1 C2 C3 178.01(12) . . . . ?
C6 C1 C2 O1 175.91(13) . . . . ?
Ni1 C1 C2 O1 -3.08(19) . . . . ?
O1 C2 C3 C4 -179.50(14) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C2 C3 C4 C5 2.4(2) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C4 C5 C6 C1 -3.2(2) . . . . ?
C4 C5 C6 C7 171.38(15) . . . . ?
C2 C1 C6 C5 4.8(2) . . . . ?
Ni1 C1 C6 C5 -176.35(12) . . . . ?
C2 C1 C6 C7 -169.40(14) . . . . ?
Ni1 C1 C6 C7 9.5(2) . . . . ?
P2 O2 C7 C6 59.04(17) . . . . ?
C5 C6 C7 O2 128.99(15) . . . . ?
C1 C6 C7 O2 -56.6(2) . . . . ?
O2 P2 C8 C9 66.79(13) . . . . ?
C11 P2 C8 C9 174.13(13) . . . . ?
Ni1 P2 C8 C9 -57.33(13) . . . . ?
O2 P2 C8 C10 -169.53(16) . . . . ?
C11 P2 C8 C10 -62.19(18) . . . . ?
Ni1 P2 C8 C10 66.34(17) . . . . ?
O2 P2 C11 C13 -64.16(14) . . . . ?
C8 P2 C11 C13 -169.70(14) . . . . ?
Ni1 P2 C11 C13 66.16(15) . . . . ?
O2 P2 C11 C12 60.19(19) . . . . ?
C8 P2 C11 C12 -45.35(19) . . . . ?
Ni1 P2 C11 C12 -169.49(15) . . . . ?
O1 P1 C14 C16 169.88(14) . . . . ?
C17 P1 C14 C16 62.20(16) . . . . ?
Ni1 P1 C14 C16 -75.98(15) . . . . ?
O1 P1 C14 C15 -64.53(15) . . . . ?
C17 P1 C14 C15 -172.21(14) . . . . ?
Ni1 P1 C14 C15 49.60(16) . . . . ?
O1 P1 C17 C19 70.40(13) . . . . ?
C14 P1 C17 C19 176.08(12) . . . . ?
Ni1 P1 C17 C19 -46.10(14) . . . . ?
O1 P1 C17 C18 -53.52(15) . . . . ?
C14 P1 C17 C18 52.16(16) . . . . ?
Ni1 P1 C17 C18 -170.02(12) . . . . ?
O5 S1 C20 C21 -65.19(15) . . . . ?
O4 S1 C20 C21 169.79(13) . . . . ?
O3 S1 C20 C21 51.85(14) . . . . ?
O5 S1 C20 C25 115.76(14) . . . . ?
O4 S1 C20 C25 -9.26(15) . . . . ?
O3 S1 C20 C25 -127.20(13) . . . . ?
C25 C20 C21 C22 0.9(3) . . . . ?
S1 C20 C21 C22 -178.20(13) . . . . ?
C20 C21 C22 C23 -0.5(3) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C21 C22 C23 C26 179.93(17) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C26 C23 C24 C25 -179.44(18) . . . . ?
C21 C20 C25 C24 -0.4(2) . . . . ?
S1 C20 C25 C24 178.66(13) . . . . ?
C23 C24 C25 C20 -0.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        67.95
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.053
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dens52
_database_code_depnum_ccdc_archive 'CCDC 1052510'
_audit_update_record             
;
2015-03-06 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;
_audit_creation_date             2015-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H36 Ni O2 P2'
_chemical_formula_sum            'C22 H36 Ni O2 P2'
_chemical_formula_weight         453.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0422(8)
_cell_length_b                   16.7136(17)
_cell_length_c                   17.4731(17)
_cell_angle_alpha                90.793(4)
_cell_angle_beta                 90.658(3)
_cell_angle_gamma                97.963(4)
_cell_volume                     2325.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9269
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.810
_cell_measurement_theta_min      2.530
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    2.602
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0993 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.7567.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker microstar diffractometer equipped with a Platinum 135 CCD Detector,
a Helios optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 110.0 degree
scan in 110 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39164
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.800
_diffrn_reflns_theta_min         2.529
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker Platinum 135 CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Microstar X8'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Bruker Microstar/FR591 generator'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8233
_reflns_number_total             8469
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT () ; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 () Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT () ; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.601
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8469
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.057
_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)+(0.0720P)²+3.7650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1450
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ni2-C42 = Ni1-C20
 1.91 with sigma of 0.0002
3.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C14(H14), C17(H17), C30(H30), C33(H33), C36(H36), C39(H39)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C29(H29A,H29B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C25(H25), C26(H26), C27(H27)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.66748(6) 0.25935(3) 0.09355(2) 0.02322(14) Uani 1 1 d D . . . .
P1 P 0.59677(8) 0.37706(4) 0.08678(4) 0.02326(16) Uani 1 1 d . . . . .
P2 P 0.69902(9) 0.13499(4) 0.09209(4) 0.02569(17) Uani 1 1 d . . . . .
O1 O 0.6456(3) 0.41121(13) 0.00120(11) 0.0325(5) Uani 1 1 d . . . . .
O2 O 0.7732(3) 0.10539(13) 0.01148(11) 0.0343(5) Uani 1 1 d . . . . .
C1 C 0.7583(4) 0.2776(2) -0.00785(15) 0.0315(6) Uani 1 1 d . . . . .
C2 C 0.7330(5) 0.3548(2) -0.04111(18) 0.0411(7) Uani 1 1 d . . . . .
C3 C 0.7873(5) 0.3806(2) -0.1122(2) 0.0466(8) Uani 1 1 d . . . . .
H3 H 0.7643 0.4307 -0.1319 0.056 Uiso 1 1 calc R . . . .
C4 C 0.8760(5) 0.3308(2) -0.1533(2) 0.0524(9) Uani 1 1 d . . . . .
H4 H 0.9173 0.3486 -0.2018 0.063 Uiso 1 1 calc R . . . .
C5 C 0.9091(4) 0.2565(2) -0.12873(19) 0.0433(8) Uani 1 1 d . . . . .
H5 H 0.9690 0.2229 -0.1591 0.052 Uiso 1 1 calc R . . . .
C6 C 0.8476(4) 0.2331(2) -0.05433(19) 0.0426(8) Uani 1 1 d . . . . .
C7 C 0.9012(5) 0.1559(2) -0.0271(2) 0.0471(8) Uani 1 1 d . . . . .
H7A H 0.9375 0.1257 -0.0716 0.057 Uiso 1 1 calc R . . . .
H7B H 0.9992 0.1689 0.0079 0.057 Uiso 1 1 calc R . . . .
C8 C 0.3753(4) 0.38948(18) 0.08879(17) 0.0315(6) Uani 1 1 d . . . . .
H8 H 0.3635 0.4431 0.0662 0.038 Uiso 1 1 calc R . . . .
C9 C 0.2729(4) 0.3242(2) 0.0392(2) 0.0476(9) Uani 1 1 d . . . . .
H9A H 0.3249 0.3221 -0.0112 0.071 Uiso 1 1 calc GR . . . .
H9B H 0.1582 0.3369 0.0329 0.071 Uiso 1 1 calc GR . . . .
H9C H 0.2699 0.2717 0.0639 0.071 Uiso 1 1 calc GR . . . .
C10 C 0.3090(5) 0.3894(3) 0.1709(2) 0.0524(10) Uani 1 1 d . . . . .
H10A H 0.3301 0.3397 0.1962 0.079 Uiso 1 1 calc GR . . . .
H10B H 0.1880 0.3920 0.1695 0.079 Uiso 1 1 calc GR . . . .
H10C H 0.3666 0.4363 0.1993 0.079 Uiso 1 1 calc GR . . . .
C11 C 0.7034(4) 0.45510(18) 0.15154(18) 0.0337(6) Uani 1 1 d . . . . .
H11 H 0.6569 0.4445 0.2038 0.040 Uiso 1 1 calc R . . . .
C12 C 0.8885(5) 0.4463(2) 0.1551(3) 0.0596(11) Uani 1 1 d . . . . .
H12A H 0.9012 0.3902 0.1664 0.089 Uiso 1 1 calc GR . . . .
H12B H 0.9440 0.4821 0.1954 0.089 Uiso 1 1 calc GR . . . .
H12C H 0.9398 0.4610 0.1057 0.089 Uiso 1 1 calc GR . . . .
C13 C 0.6764(5) 0.54077(19) 0.1303(2) 0.0416(8) Uani 1 1 d . . . . .
H13A H 0.7232 0.5534 0.0797 0.062 Uiso 1 1 calc GR . . . .
H13B H 0.7328 0.5792 0.1683 0.062 Uiso 1 1 calc GR . . . .
H13C H 0.5559 0.5446 0.1293 0.062 Uiso 1 1 calc GR . . . .
C14 C 0.5042(4) 0.06357(18) 0.09111(17) 0.0314(6) Uani 1 1 d . . . . .
H14 H 0.5296 0.0125 0.0662 0.038 Uiso 1 1 calc R . . . .
C15 C 0.3745(4) 0.0971(2) 0.0399(2) 0.0415(8) Uani 1 1 d . . . . .
H15A H 0.3334 0.1425 0.0662 0.062 Uiso 1 1 calc GR . . . .
H15B H 0.2802 0.0546 0.0290 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.4270 0.1156 -0.0082 0.062 Uiso 1 1 calc GR . . . .
C16 C 0.4309(5) 0.0413(2) 0.1696(2) 0.0471(8) Uani 1 1 d . . . . .
H16A H 0.5129 0.0167 0.2001 0.071 Uiso 1 1 calc GR . . . .
H16B H 0.3281 0.0027 0.1630 0.071 Uiso 1 1 calc GR . . . .
H16C H 0.4047 0.0901 0.1959 0.071 Uiso 1 1 calc GR . . . .
C17 C 0.8365(4) 0.10023(17) 0.16542(16) 0.0300(6) Uani 1 1 d . . . . .
H17 H 0.7743 0.0980 0.2148 0.036 Uiso 1 1 calc R . . . .
C18 C 0.9960(4) 0.1606(2) 0.1769(2) 0.0421(7) Uani 1 1 d . . . . .
H18A H 1.0680 0.1586 0.1323 0.063 Uiso 1 1 calc GR . . . .
H18B H 1.0562 0.1468 0.2229 0.063 Uiso 1 1 calc GR . . . .
H18C H 0.9660 0.2152 0.1830 0.063 Uiso 1 1 calc GR . . . .
C19 C 0.8769(5) 0.0151(2) 0.1481(2) 0.0437(8) Uani 1 1 d . . . . .
H19A H 0.7725 -0.0229 0.1459 0.066 Uiso 1 1 calc GR . . . .
H19B H 0.9504 -0.0009 0.1886 0.066 Uiso 1 1 calc GR . . . .
H19C H 0.9335 0.0145 0.0988 0.066 Uiso 1 1 calc GR . . . .
C20 C 0.5877(3) 0.24650(17) 0.19579(6) 0.0303(6) Uani 1 1 d D . . . .
C21 C 0.5392(4) 0.23707(19) 0.25852(17) 0.0347(7) Uani 1 1 d . . . . .
C22 C 0.4737(5) 0.2237(3) 0.33625(19) 0.0509(9) Uani 1 1 d . . . . .
H22A H 0.3600 0.2384 0.3385 0.076 Uiso 1 1 calc GR . . . .
H22B H 0.5468 0.2573 0.3729 0.076 Uiso 1 1 calc GR . . . .
H22C H 0.4706 0.1667 0.3491 0.076 Uiso 1 1 calc GR . . . .
Ni2 Ni 0.18401(6) 0.26093(3) 0.59352(2) 0.02343(14) Uani 1 1 d D . . . .
P3 P 0.32337(8) 0.37852(4) 0.58742(4) 0.02398(16) Uani 1 1 d . . . . .
P4 P 0.07989(9) 0.13611(4) 0.58881(4) 0.02404(16) Uani 1 1 d . . . . .
O3 O 0.3127(3) 0.40573(12) 0.49792(11) 0.0308(4) Uani 1 1 d . . . . .
O4 O -0.0360(3) 0.10839(12) 0.51310(11) 0.0306(4) Uani 1 1 d . . . . .
C23 C 0.1115(4) 0.28195(18) 0.49061(15) 0.0277(6) Uani 1 1 d . . . . .
C24 C 0.1936(4) 0.35218(18) 0.45530(16) 0.0302(6) Uani 1 1 d . . . . .
C25 C 0.1655(4) 0.37368(19) 0.38074(17) 0.0357(7) Uani 1 1 d . . . . .
H25 H 0.2274 0.4205 0.3595 0.043 Uiso 1 1 calc R . . . .
C26 C 0.0446(4) 0.3251(2) 0.33786(18) 0.0391(7) Uani 1 1 d . . . . .
H26 H 0.0236 0.3386 0.2863 0.047 Uiso 1 1 calc R . . . .
C27 C -0.0458(4) 0.2573(2) 0.36883(17) 0.0354(7) Uani 1 1 d . . . . .
H27 H -0.1297 0.2248 0.3392 0.042 Uiso 1 1 calc R . . . .
C28 C -0.0128(4) 0.23697(18) 0.44468(16) 0.0310(6) Uani 1 1 d . . . . .
C29 C -0.1252(4) 0.16679(18) 0.47707(18) 0.0344(7) Uani 1 1 d . . . . .
H29A H -0.1998 0.1874 0.5151 0.041 Uiso 1 1 calc R . . . .
H29B H -0.1970 0.1396 0.4353 0.041 Uiso 1 1 calc R . . . .
C30 C 0.2426(4) 0.45972(17) 0.64066(18) 0.0316(6) Uani 1 1 d . . . . .
H30 H 0.2682 0.4528 0.6961 0.038 Uiso 1 1 calc R . . . .
C31 C 0.0520(4) 0.4489(2) 0.6310(3) 0.0519(9) Uani 1 1 d . . . . .
H31A H 0.0227 0.4546 0.5769 0.078 Uiso 1 1 calc GR . . . .
H31B H 0.0061 0.4900 0.6617 0.078 Uiso 1 1 calc GR . . . .
H31C H 0.0047 0.3950 0.6481 0.078 Uiso 1 1 calc GR . . . .
C32 C 0.3222(5) 0.54448(19) 0.6189(2) 0.0436(8) Uani 1 1 d . . . . .
H32A H 0.4433 0.5507 0.6295 0.065 Uiso 1 1 calc GR . . . .
H32B H 0.2718 0.5846 0.6489 0.065 Uiso 1 1 calc GR . . . .
H32C H 0.3027 0.5525 0.5642 0.065 Uiso 1 1 calc GR . . . .
C33 C 0.5510(4) 0.39411(18) 0.60192(16) 0.0297(6) Uani 1 1 d . . . . .
H33 H 0.5971 0.4450 0.5755 0.036 Uiso 1 1 calc R . . . .
C34 C 0.6251(4) 0.3241(2) 0.5641(2) 0.0384(7) Uani 1 1 d . . . . .
H34A H 0.5939 0.2748 0.5933 0.058 Uiso 1 1 calc GR . . . .
H34B H 0.7478 0.3369 0.5632 0.058 Uiso 1 1 calc GR . . . .
H34C H 0.5813 0.3158 0.5116 0.058 Uiso 1 1 calc GR . . . .
C35 C 0.6015(4) 0.4038(2) 0.68695(18) 0.0404(7) Uani 1 1 d . . . . .
H35A H 0.5557 0.4501 0.7091 0.061 Uiso 1 1 calc GR . . . .
H35B H 0.7243 0.4126 0.6919 0.061 Uiso 1 1 calc GR . . . .
H35C H 0.5570 0.3547 0.7142 0.061 Uiso 1 1 calc GR . . . .
C36 C -0.0524(4) 0.09562(18) 0.66792(16) 0.0303(6) Uani 1 1 d . . . . .
H36 H 0.0205 0.0988 0.7149 0.036 Uiso 1 1 calc R . . . .
C37 C -0.1262(5) 0.0068(2) 0.6554(2) 0.0437(8) Uani 1 1 d . . . . .
H37A H -0.1988 0.0016 0.6097 0.066 Uiso 1 1 calc GR . . . .
H37B H -0.1922 -0.0122 0.7001 0.066 Uiso 1 1 calc GR . . . .
H37C H -0.0349 -0.0257 0.6485 0.066 Uiso 1 1 calc GR . . . .
C38 C -0.1899(4) 0.1483(2) 0.6827(2) 0.0431(8) Uani 1 1 d . . . . .
H38A H -0.1396 0.2051 0.6870 0.065 Uiso 1 1 calc GR . . . .
H38B H -0.2468 0.1320 0.7305 0.065 Uiso 1 1 calc GR . . . .
H38C H -0.2714 0.1416 0.6402 0.065 Uiso 1 1 calc GR . . . .
C39 C 0.2372(4) 0.06755(17) 0.57500(16) 0.0294(6) Uani 1 1 d . . . . .
H39 H 0.1779 0.0157 0.5529 0.035 Uiso 1 1 calc R . . . .
C40 C 0.3636(4) 0.1043(2) 0.51546(19) 0.0387(7) Uani 1 1 d . . . . .
H40A H 0.3028 0.1205 0.4706 0.058 Uiso 1 1 calc GR . . . .
H40B H 0.4350 0.0641 0.4999 0.058 Uiso 1 1 calc GR . . . .
H40C H 0.4336 0.1517 0.5379 0.058 Uiso 1 1 calc GR . . . .
C41 C 0.3268(4) 0.0475(2) 0.64830(19) 0.0414(7) Uani 1 1 d . . . . .
H41A H 0.3764 0.0977 0.6742 0.062 Uiso 1 1 calc GR . . . .
H41B H 0.4155 0.0151 0.6356 0.062 Uiso 1 1 calc GR . . . .
H41C H 0.2459 0.0169 0.6822 0.062 Uiso 1 1 calc GR . . . .
C42 C 0.2596(3) 0.24696(16) 0.69588(7) 0.0327(7) Uani 1 1 d D . . . .
C43 C 0.3141(4) 0.2355(2) 0.75629(18) 0.0395(7) Uani 1 1 d . . . . .
C44 C 0.3849(6) 0.2220(3) 0.8330(2) 0.0587(11) Uani 1 1 d . . . . .
H44A H 0.4353 0.1719 0.8320 0.088 Uiso 1 1 calc GR . . . .
H44B H 0.2953 0.2179 0.8709 0.088 Uiso 1 1 calc GR . . . .
H44C H 0.4711 0.2675 0.8469 0.088 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P1 2.1267(8) . ?
Ni1 P2 2.1283(8) . ?
Ni1 C1 1.936(3) . ?
Ni1 C20 1.9099(3) . ?
P1 O1 1.641(2) . ?
P1 C8 1.822(3) . ?
P1 C11 1.829(3) . ?
P2 O2 1.633(2) . ?
P2 C14 1.833(3) . ?
P2 C17 1.835(3) . ?
O1 C2 1.451(4) . ?
O2 C7 1.420(4) . ?
C1 C2 1.462(5) . ?
C1 C6 1.368(5) . ?
C2 C3 1.377(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.437(5) . ?
C6 C7 1.498(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C9 1.526(5) . ?
C8 C10 1.536(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.516(5) . ?
C11 C13 1.528(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.535(4) . ?
C14 C16 1.529(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.528(4) . ?
C17 C19 1.530(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.173(3) . ?
C21 C22 1.471(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Ni2 P3 2.1279(8) . ?
Ni2 P4 2.1377(8) . ?
Ni2 C23 1.936(3) . ?
Ni2 C42 1.9101(3) . ?
P3 O3 1.639(2) . ?
P3 C30 1.831(3) . ?
P3 C33 1.827(3) . ?
P4 O4 1.634(2) . ?
P4 C36 1.833(3) . ?
P4 C39 1.837(3) . ?
O3 C24 1.414(4) . ?
O4 C29 1.437(4) . ?
C23 C24 1.417(4) . ?
C23 C28 1.402(4) . ?
C24 C25 1.381(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.404(4) . ?
C28 C29 1.500(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 1.0000 . ?
C30 C31 1.526(5) . ?
C30 C32 1.527(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.531(4) . ?
C33 C35 1.536(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.532(4) . ?
C36 C38 1.528(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.536(4) . ?
C39 C41 1.526(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.167(3) . ?
C43 C44 1.483(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

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
P1 Ni1 P2 170.62(4) . . ?
C1 Ni1 P1 86.43(10) . . ?
C1 Ni1 P2 93.46(10) . . ?
C20 Ni1 P1 92.11(9) . . ?
C20 Ni1 P2 88.49(9) . . ?
C20 Ni1 C1 176.56(13) . . ?
O1 P1 Ni1 107.46(8) . . ?
O1 P1 C8 100.22(12) . . ?
O1 P1 C11 103.92(13) . . ?
C8 P1 Ni1 119.63(10) . . ?
C8 P1 C11 105.69(15) . . ?
C11 P1 Ni1 117.47(10) . . ?
O2 P2 Ni1 113.19(8) . . ?
O2 P2 C14 97.24(13) . . ?
O2 P2 C17 104.06(12) . . ?
C14 P2 Ni1 115.40(10) . . ?
C14 P2 C17 106.57(14) . . ?
C17 P2 Ni1 117.89(10) . . ?
C2 O1 P1 110.71(18) . . ?
C7 O2 P2 120.6(2) . . ?
C2 C1 Ni1 114.8(2) . . ?
C6 C1 Ni1 132.4(3) . . ?
C6 C1 C2 112.7(3) . . ?
O1 C2 C1 120.4(3) . . ?
C3 C2 O1 114.8(3) . . ?
C3 C2 C1 124.8(3) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 C2 117.0(4) . . ?
C4 C3 H3 121.5 . . ?
C3 C4 H4 117.9 . . ?
C3 C4 C5 124.2(4) . . ?
C5 C4 H4 117.9 . . ?
C4 C5 H5 122.1 . . ?
C4 C5 C6 115.9(4) . . ?
C6 C5 H5 122.1 . . ?
C1 C6 C5 125.4(3) . . ?
C1 C6 C7 120.7(3) . . ?
C5 C6 C7 113.8(3) . . ?
O2 C7 C6 113.6(3) . . ?
O2 C7 H7A 108.8 . . ?
O2 C7 H7B 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
P1 C8 H8 107.8 . . ?
C9 C8 P1 110.0(2) . . ?
C9 C8 H8 107.8 . . ?
C9 C8 C10 111.3(3) . . ?
C10 C8 P1 111.8(2) . . ?
C10 C8 H8 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11 107.6 . . ?
C12 C11 P1 108.6(2) . . ?
C12 C11 H11 107.6 . . ?
C12 C11 C13 111.6(3) . . ?
C13 C11 P1 113.7(2) . . ?
C13 C11 H11 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P2 C14 H14 107.1 . . ?
C15 C14 P2 108.6(2) . . ?
C15 C14 H14 107.1 . . ?
C16 C14 P2 115.7(2) . . ?
C16 C14 H14 107.1 . . ?
C16 C14 C15 110.8(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P2 C17 H17 107.3 . . ?
C18 C17 P2 110.9(2) . . ?
C18 C17 H17 107.3 . . ?
C18 C17 C19 111.6(3) . . ?
C19 C17 P2 112.3(2) . . ?
C19 C17 H17 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 Ni1 178.7(3) . . ?
C20 C21 C22 178.2(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P3 Ni2 P4 169.91(4) . . ?
C23 Ni2 P3 84.36(9) . . ?
C23 Ni2 P4 94.07(9) . . ?
C42 Ni2 P3 92.38(8) . . ?
C42 Ni2 P4 89.32(8) . . ?
C42 Ni2 C23 176.58(12) . . ?
O3 P3 Ni2 106.32(8) . . ?
O3 P3 C30 103.72(13) . . ?
O3 P3 C33 99.81(12) . . ?
C30 P3 Ni2 117.02(10) . . ?
C33 P3 Ni2 120.79(10) . . ?
C33 P3 C30 106.42(14) . . ?
O4 P4 Ni2 115.09(8) . . ?
O4 P4 C36 103.21(12) . . ?
O4 P4 C39 97.69(12) . . ?
C36 P4 Ni2 118.24(10) . . ?
C36 P4 C39 106.53(14) . . ?
C39 P4 Ni2 113.64(10) . . ?
C24 O3 P3 111.69(17) . . ?
C29 O4 P4 118.65(18) . . ?
C24 C23 Ni2 116.9(2) . . ?
C28 C23 Ni2 129.0(2) . . ?
C28 C23 C24 114.1(3) . . ?
O3 C24 C23 119.3(2) . . ?
C25 C24 O3 116.0(3) . . ?
C25 C24 C23 124.7(3) . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118.1(3) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
C23 C28 C27 122.8(3) . . ?
C23 C28 C29 120.5(3) . . ?
C27 C28 C29 116.7(3) . . ?
O4 C29 C28 113.7(3) . . ?
O4 C29 H29A 108.8 . . ?
O4 C29 H29B 108.8 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
P3 C30 H30 107.5 . . ?
C31 C30 P3 108.4(2) . . ?
C31 C30 H30 107.5 . . ?
C31 C30 C32 111.7(3) . . ?
C32 C30 P3 114.0(2) . . ?
C32 C30 H30 107.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33 107.9 . . ?
C34 C33 P3 109.1(2) . . ?
C34 C33 H33 107.9 . . ?
C34 C33 C35 111.4(3) . . ?
C35 C33 P3 112.4(2) . . ?
C35 C33 H33 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P4 C36 H36 107.3 . . ?
C37 C36 P4 112.9(2) . . ?
C37 C36 H36 107.3 . . ?
C38 C36 P4 110.3(2) . . ?
C38 C36 H36 107.3 . . ?
C38 C36 C37 111.4(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P4 C39 H39 107.5 . . ?
C40 C39 P4 108.4(2) . . ?
C40 C39 H39 107.5 . . ?
C41 C39 P4 114.5(2) . . ?
C41 C39 H39 107.5 . . ?
C41 C39 C40 111.1(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 Ni2 175.3(3) . . ?
C42 C43 C44 179.2(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 O1 C2 -4.6(2) . . . . ?
Ni1 P1 C8 C9 -42.0(3) . . . . ?
Ni1 P1 C8 C10 82.2(3) . . . . ?
Ni1 P1 C11 C12 41.4(3) . . . . ?
Ni1 P1 C11 C13 166.2(2) . . . . ?
Ni1 P2 O2 C7 40.1(3) . . . . ?
Ni1 P2 C14 C15 38.2(2) . . . . ?
Ni1 P2 C14 C16 -87.1(2) . . . . ?
Ni1 P2 C17 C18 -42.5(2) . . . . ?
Ni1 P2 C17 C19 -168.1(2) . . . . ?
Ni1 C1 C2 O1 0.0(4) . . . . ?
Ni1 C1 C2 C3 179.8(3) . . . . ?
Ni1 C1 C6 C5 -178.8(3) . . . . ?
Ni1 C1 C6 C7 -3.7(5) . . . . ?
P1 O1 C2 C1 3.3(4) . . . . ?
P1 O1 C2 C3 -176.6(3) . . . . ?
P2 O2 C7 C6 -64.2(4) . . . . ?
O1 P1 C8 C9 75.0(2) . . . . ?
O1 P1 C8 C10 -160.8(2) . . . . ?
O1 P1 C11 C12 -77.1(3) . . . . ?
O1 P1 C11 C13 47.7(3) . . . . ?
O1 C2 C3 C4 177.7(3) . . . . ?
O2 P2 C14 C15 -81.8(2) . . . . ?
O2 P2 C14 C16 153.0(2) . . . . ?
O2 P2 C17 C18 83.8(2) . . . . ?
O2 P2 C17 C19 -41.8(3) . . . . ?
C1 C2 C3 C4 -2.2(6) . . . . ?
C1 C6 C7 O2 44.3(5) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
C2 C1 C6 C7 173.9(3) . . . . ?
C2 C3 C4 C5 1.9(6) . . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C4 C5 C6 C1 1.1(5) . . . . ?
C4 C5 C6 C7 -174.3(3) . . . . ?
C5 C6 C7 O2 -140.0(3) . . . . ?
C6 C1 C2 O1 -178.0(3) . . . . ?
C6 C1 C2 C3 1.8(5) . . . . ?
C8 P1 O1 C2 -130.3(2) . . . . ?
C8 P1 C11 C12 177.9(2) . . . . ?
C8 P1 C11 C13 -57.3(3) . . . . ?
C11 P1 O1 C2 120.6(2) . . . . ?
C11 P1 C8 C9 -177.3(2) . . . . ?
C11 P1 C8 C10 -53.1(3) . . . . ?
C14 P2 O2 C7 161.7(3) . . . . ?
C14 P2 C17 C18 -174.1(2) . . . . ?
C14 P2 C17 C19 60.3(3) . . . . ?
C17 P2 O2 C7 -89.1(3) . . . . ?
C17 P2 C14 C15 171.2(2) . . . . ?
C17 P2 C14 C16 45.9(3) . . . . ?
Ni2 P3 O3 C24 10.6(2) . . . . ?
Ni2 P3 C30 C31 -40.9(3) . . . . ?
Ni2 P3 C30 C32 -166.0(2) . . . . ?
Ni2 P3 C33 C34 38.8(2) . . . . ?
Ni2 P3 C33 C35 -85.2(2) . . . . ?
Ni2 P4 O4 C29 -29.4(2) . . . . ?
Ni2 P4 C36 C37 177.0(2) . . . . ?
Ni2 P4 C36 C38 51.6(2) . . . . ?
Ni2 P4 C39 C40 -41.6(2) . . . . ?
Ni2 P4 C39 C41 83.0(2) . . . . ?
Ni2 C23 C24 O3 -4.7(4) . . . . ?
Ni2 C23 C24 C25 175.7(2) . . . . ?
Ni2 C23 C28 C27 -176.4(2) . . . . ?
Ni2 C23 C28 C29 7.6(4) . . . . ?
P3 O3 C24 C23 -4.7(3) . . . . ?
P3 O3 C24 C25 174.9(2) . . . . ?
P4 O4 C29 C28 63.6(3) . . . . ?
O3 P3 C30 C31 75.8(3) . . . . ?
O3 P3 C30 C32 -49.3(3) . . . . ?
O3 P3 C33 C34 -77.0(2) . . . . ?
O3 P3 C33 C35 159.0(2) . . . . ?
O3 C24 C25 C26 -177.2(3) . . . . ?
O4 P4 C36 C37 48.6(3) . . . . ?
O4 P4 C36 C38 -76.7(2) . . . . ?
O4 P4 C39 C40 80.1(2) . . . . ?
O4 P4 C39 C41 -155.3(2) . . . . ?
C23 C24 C25 C26 2.4(5) . . . . ?
C23 C28 C29 O4 -53.3(4) . . . . ?
C24 C23 C28 C27 3.5(4) . . . . ?
C24 C23 C28 C29 -172.5(3) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 C28 -0.9(5) . . . . ?
C26 C27 C28 C23 -1.2(5) . . . . ?
C26 C27 C28 C29 174.9(3) . . . . ?
C27 C28 C29 O4 130.4(3) . . . . ?
C28 C23 C24 O3 175.3(2) . . . . ?
C28 C23 C24 C25 -4.2(4) . . . . ?
C30 P3 O3 C24 -113.4(2) . . . . ?
C30 P3 C33 C34 175.5(2) . . . . ?
C30 P3 C33 C35 51.4(3) . . . . ?
C33 P3 O3 C24 136.9(2) . . . . ?
C33 P3 C30 C31 -179.4(2) . . . . ?
C33 P3 C30 C32 55.5(3) . . . . ?
C36 P4 O4 C29 100.8(2) . . . . ?
C36 P4 C39 C40 -173.6(2) . . . . ?
C36 P4 C39 C41 -49.0(3) . . . . ?
C39 P4 O4 C29 -150.1(2) . . . . ?
C39 P4 C36 C37 -53.7(3) . . . . ?
C39 P4 C36 C38 -179.0(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dens
_database_code_depnum_ccdc_archive 'CCDC 1052511'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H36 N Ni O2 P2, C24 H20 B'
_chemical_formula_sum            'C45 H56 B N Ni O2 P2'
_chemical_formula_weight         774.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.7665(4)
_cell_length_b                   17.7155(4)
_cell_length_c                   23.8071(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8336.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9086
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      67.51

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3296
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            125294
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.71
_diffrn_reflns_theta_max         67.92
_reflns_number_total             7539
_reflns_number_gt                7253
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Platon Ortep'
_computing_publication_material  'LinXTL v.  3.8.1'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0488P)²+4.3462P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7539
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.222045(13) 0.459581(16) 0.095830(11) 0.02771(9) Uani 1 1 d . . .
P1 P 0.26421(2) 0.41669(2) 0.174787(17) 0.02794(11) Uani 1 1 d . . .
P2 P 0.17054(2) 0.48204(2) 0.017775(16) 0.02841(11) Uani 1 1 d . . .
O1 O 0.09913(6) 0.43699(8) 0.02217(5) 0.0373(3) Uani 1 1 d . . .
O2 O 0.21301(6) 0.41600(8) 0.22722(5) 0.0363(3) Uani 1 1 d . . .
N1 N 0.30809(7) 0.48077(9) 0.06600(6) 0.0347(3) Uani 1 1 d . . .
B1 B 0.05904(10) 0.64626(11) 0.34740(8) 0.0306(4) Uani 1 1 d . . .
C1 C 0.13123(8) 0.43981(9) 0.12026(7) 0.0277(3) Uani 1 1 d . . .
C2 C 0.08222(8) 0.42617(10) 0.07897(7) 0.0314(4) Uani 1 1 d . . .
C3 C 0.01621(9) 0.40560(11) 0.09014(8) 0.0367(4) Uani 1 1 d . . .
H3 H -0.0144 0.3942 0.0606 0.044 Uiso 1 1 calc R . .
C4 C -0.00386(9) 0.40205(10) 0.14550(8) 0.0356(4) Uani 1 1 d . . .
H4 H -0.0489 0.3876 0.1544 0.043 Uiso 1 1 calc R . .
C5 C 0.04094(9) 0.41927(9) 0.18813(7) 0.0312(4) Uani 1 1 d . . .
H5 H 0.0261 0.4180 0.2261 0.037 Uiso 1 1 calc R . .
C6 C 0.10770(8) 0.43845(9) 0.17587(7) 0.0284(3) Uani 1 1 d . . .
C7 C 0.15240(9) 0.46107(11) 0.22408(7) 0.0344(4) Uani 1 1 d . . .
H7A H 0.1651 0.5148 0.2198 0.041 Uiso 1 1 calc R . .
H7B H 0.1268 0.4558 0.2596 0.041 Uiso 1 1 calc R . .
C8 C 0.28893(10) 0.31740(11) 0.17217(9) 0.0394(4) Uani 1 1 d . . .
H8 H 0.3021 0.3015 0.2110 0.047 Uiso 1 1 calc R . .
C9 C 0.22846(12) 0.26967(12) 0.15401(11) 0.0551(6) Uani 1 1 d . . .
H9A H 0.2156 0.2831 0.1155 0.083 Uiso 1 1 calc R . .
H9B H 0.1903 0.2792 0.1793 0.083 Uiso 1 1 calc R . .
H9C H 0.2407 0.2161 0.1555 0.083 Uiso 1 1 calc R . .
C10 C 0.34949(13) 0.30432(13) 0.13344(12) 0.0641(7) Uani 1 1 d . . .
H10A H 0.3618 0.2507 0.1340 0.096 Uiso 1 1 calc R . .
H10B H 0.3879 0.3346 0.1465 0.096 Uiso 1 1 calc R . .
H10C H 0.3376 0.3193 0.0951 0.096 Uiso 1 1 calc R . .
C11 C 0.33766(9) 0.46931(10) 0.20034(8) 0.0347(4) Uani 1 1 d . . .
H11 H 0.3736 0.4660 0.1709 0.042 Uiso 1 1 calc R . .
C12 C 0.31954(11) 0.55231(12) 0.20720(11) 0.0520(5) Uani 1 1 d . . .
H12A H 0.2865 0.5579 0.2376 0.078 Uiso 1 1 calc R . .
H12B H 0.3000 0.5713 0.1721 0.078 Uiso 1 1 calc R . .
H12C H 0.3604 0.5811 0.2163 0.078 Uiso 1 1 calc R . .
C13 C 0.36712(11) 0.43707(14) 0.25456(9) 0.0525(5) Uani 1 1 d . . .
H13A H 0.4049 0.4687 0.2671 0.079 Uiso 1 1 calc R . .
H13B H 0.3834 0.3856 0.2478 0.079 Uiso 1 1 calc R . .
H13C H 0.3320 0.4362 0.2836 0.079 Uiso 1 1 calc R . .
C14 C 0.14942(10) 0.58079(11) 0.00408(8) 0.0397(4) Uani 1 1 d . . .
H14 H 0.1319 0.5849 -0.0352 0.048 Uiso 1 1 calc R . .
C15 C 0.09403(13) 0.60796(13) 0.04441(9) 0.0549(6) Uani 1 1 d . . .
H15A H 0.1112 0.6068 0.0830 0.082 Uiso 1 1 calc R . .
H15B H 0.0546 0.5747 0.0413 0.082 Uiso 1 1 calc R . .
H15C H 0.0809 0.6597 0.0346 0.082 Uiso 1 1 calc R . .
C16 C 0.21347(12) 0.62899(12) 0.00882(10) 0.0527(5) Uani 1 1 d . . .
H16A H 0.2031 0.6811 -0.0021 0.079 Uiso 1 1 calc R . .
H16B H 0.2484 0.6086 -0.0161 0.079 Uiso 1 1 calc R . .
H16C H 0.2298 0.6281 0.0477 0.079 Uiso 1 1 calc R . .
C17 C 0.20661(9) 0.44227(11) -0.04611(7) 0.0352(4) Uani 1 1 d . . .
H17 H 0.2491 0.4708 -0.0545 0.042 Uiso 1 1 calc R . .
C18 C 0.16058(13) 0.44964(15) -0.09712(8) 0.0569(6) Uani 1 1 d . . .
H18A H 0.1813 0.4240 -0.1293 0.085 Uiso 1 1 calc R . .
H18B H 0.1542 0.5032 -0.1061 0.085 Uiso 1 1 calc R . .
H18C H 0.1167 0.4265 -0.0888 0.085 Uiso 1 1 calc R . .
C19 C 0.22648(11) 0.35995(12) -0.03529(9) 0.0476(5) Uani 1 1 d . . .
H19A H 0.1859 0.3305 -0.0264 0.071 Uiso 1 1 calc R . .
H19B H 0.2581 0.3576 -0.0037 0.071 Uiso 1 1 calc R . .
H19C H 0.2481 0.3391 -0.0689 0.071 Uiso 1 1 calc R . .
C20 C 0.35894(8) 0.49395(10) 0.04561(7) 0.0322(4) Uani 1 1 d . . .
C21 C 0.42370(9) 0.50928(11) 0.01978(8) 0.0383(4) Uani 1 1 d . . .
H21A H 0.4555 0.4688 0.0292 0.057 Uiso 1 1 calc R . .
H21B H 0.4413 0.5575 0.0337 0.057 Uiso 1 1 calc R . .
H21C H 0.4182 0.5120 -0.0211 0.057 Uiso 1 1 calc R . .
C22 C 0.07462(9) 0.55599(9) 0.35725(7) 0.0301(3) Uani 1 1 d . . .
C23 C 0.02248(9) 0.50306(10) 0.35246(8) 0.0390(4) Uani 1 1 d . . .
H23 H -0.0215 0.5205 0.3430 0.047 Uiso 1 1 calc R . .
C24 C 0.03199(11) 0.42652(11) 0.36081(9) 0.0440(5) Uani 1 1 d . . .
H24 H -0.0050 0.3927 0.3569 0.053 Uiso 1 1 calc R . .
C25 C 0.09515(11) 0.39906(10) 0.37486(8) 0.0408(4) Uani 1 1 d . . .
H25 H 0.1020 0.3465 0.3804 0.049 Uiso 1 1 calc R . .
C26 C 0.14794(11) 0.44905(11) 0.38069(8) 0.0405(4) Uani 1 1 d . . .
H26 H 0.1917 0.4310 0.3904 0.049 Uiso 1 1 calc R . .
C27 C 0.13744(10) 0.52607(10) 0.37241(7) 0.0345(4) Uani 1 1 d . . .
H27 H 0.1745 0.5596 0.3773 0.041 Uiso 1 1 calc R . .
C28 C 0.12960(9) 0.69507(9) 0.34269(7) 0.0308(4) Uani 1 1 d . . .
C29 C 0.18142(10) 0.67218(11) 0.30625(8) 0.0390(4) Uani 1 1 d . . .
H29 H 0.1752 0.6272 0.2852 0.047 Uiso 1 1 calc R . .
C30 C 0.24111(11) 0.71178(11) 0.29946(8) 0.0433(4) Uani 1 1 d . . .
H30 H 0.2752 0.6930 0.2750 0.052 Uiso 1 1 calc R . .
C31 C 0.25138(10) 0.77873(11) 0.32818(8) 0.0413(4) Uani 1 1 d . . .
H31 H 0.2921 0.8065 0.3236 0.050 Uiso 1 1 calc R . .
C32 C 0.20127(10) 0.80404(10) 0.36355(8) 0.0394(4) Uani 1 1 d . . .
H32 H 0.2072 0.8503 0.3831 0.047 Uiso 1 1 calc R . .
C33 C 0.14200(9) 0.76277(9) 0.37101(7) 0.0340(4) Uani 1 1 d . . .
H33 H 0.1087 0.7813 0.3963 0.041 Uiso 1 1 calc R . .
C34 C 0.01411(9) 0.67196(9) 0.40246(7) 0.0319(4) Uani 1 1 d . . .
C35 C -0.05524(10) 0.68704(11) 0.40173(8) 0.0429(4) Uani 1 1 d . . .
H35 H -0.0789 0.6829 0.3671 0.052 Uiso 1 1 calc R . .
C36 C -0.09119(12) 0.70791(13) 0.44981(10) 0.0556(6) Uani 1 1 d . . .
H36 H -0.1383 0.7179 0.4473 0.067 Uiso 1 1 calc R . .
C37 C -0.05877(13) 0.71412(12) 0.50081(9) 0.0532(5) Uani 1 1 d . . .
H37 H -0.0829 0.7296 0.5333 0.064 Uiso 1 1 calc R . .
C38 C 0.00924(11) 0.69760(11) 0.50395(8) 0.0444(5) Uani 1 1 d . . .
H38 H 0.0321 0.7002 0.5390 0.053 Uiso 1 1 calc R . .
C39 C 0.04428(10) 0.67705(10) 0.45568(8) 0.0363(4) Uani 1 1 d . . .
H39 H 0.0911 0.6659 0.4589 0.044 Uiso 1 1 calc R . .
C40 C 0.01950(9) 0.65988(10) 0.28750(8) 0.0335(4) Uani 1 1 d . . .
C41 C -0.01422(12) 0.72785(11) 0.27636(9) 0.0473(5) Uani 1 1 d . . .
H41 H -0.0158 0.7652 0.3050 0.057 Uiso 1 1 calc R . .
C42 C -0.04525(14) 0.74288(12) 0.22548(10) 0.0597(6) Uani 1 1 d . . .
H42 H -0.0681 0.7895 0.2201 0.072 Uiso 1 1 calc R . .
C43 C -0.04324(14) 0.69046(13) 0.18238(9) 0.0584(6) Uani 1 1 d . . .
H43 H -0.0644 0.7006 0.1473 0.070 Uiso 1 1 calc R . .
C44 C -0.00980(12) 0.62318(12) 0.19154(9) 0.0503(5) Uani 1 1 d . . .
H44 H -0.0074 0.5866 0.1624 0.060 Uiso 1 1 calc R . .
C45 C 0.02030(10) 0.60866(11) 0.24301(8) 0.0398(4) Uani 1 1 d . . .
H45 H 0.0425 0.5616 0.2482 0.048 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N1 1.8811(15) . ?
Ni1 C1 1.9191(16) . ?
Ni1 P2 2.1559(5) . ?
Ni1 P1 2.1921(5) . ?
P1 O2 1.6070(13) . ?
P1 C8 1.8268(19) . ?
P1 C11 1.8294(17) . ?
P2 O1 1.6248(12) . ?
P2 C17 1.8214(17) . ?
P2 C14 1.8279(19) . ?
O1 C2 1.406(2) . ?
O2 C7 1.442(2) . ?
N1 C20 1.140(2) . ?
B1 C40 1.644(3) . ?
B1 C28 1.645(3) . ?
B1 C22 1.645(2) . ?
B1 C34 1.648(3) . ?
C1 C2 1.401(2) . ?
C1 C6 1.404(2) . ?
C2 C3 1.381(2) . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.503(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.527(3) . ?
C8 C10 1.529(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.522(3) . ?
C11 C13 1.527(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.531(3) . ?
C14 C15 1.534(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.523(3) . ?
C17 C19 1.532(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.446(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.398(2) . ?
C22 C23 1.398(3) . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.398(2) . ?
C28 C29 1.402(3) . ?
C29 C30 1.382(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.397(3) . ?
C34 C39 1.403(3) . ?
C35 C36 1.397(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.377(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.395(3) . ?
C40 C41 1.402(3) . ?
C41 C42 1.384(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?

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
N1 Ni1 C1 175.27(7) . . ?
N1 Ni1 P2 93.71(5) . . ?
C1 Ni1 P2 81.56(5) . . ?
N1 Ni1 P1 92.82(5) . . ?
C1 Ni1 P1 91.87(5) . . ?
P2 Ni1 P1 169.30(2) . . ?
O2 P1 C8 100.81(8) . . ?
O2 P1 C11 104.20(8) . . ?
C8 P1 C11 106.84(9) . . ?
O2 P1 Ni1 115.42(5) . . ?
C8 P1 Ni1 113.97(7) . . ?
C11 P1 Ni1 114.22(6) . . ?
O1 P2 C17 101.77(8) . . ?
O1 P2 C14 106.45(8) . . ?
C17 P2 C14 108.09(9) . . ?
O1 P2 Ni1 105.31(5) . . ?
C17 P2 Ni1 117.61(6) . . ?
C14 P2 Ni1 115.99(6) . . ?
C2 O1 P2 109.60(10) . . ?
C7 O2 P1 118.61(11) . . ?
C20 N1 Ni1 176.93(15) . . ?
C40 B1 C28 105.48(14) . . ?
C40 B1 C22 110.81(14) . . ?
C28 B1 C22 111.21(14) . . ?
C40 B1 C34 113.17(14) . . ?
C28 B1 C34 111.48(14) . . ?
C22 B1 C34 104.83(13) . . ?
C2 C1 C6 115.45(15) . . ?
C2 C1 Ni1 117.75(12) . . ?
C6 C1 Ni1 126.80(12) . . ?
C3 C2 C1 124.33(16) . . ?
C3 C2 O1 116.48(15) . . ?
C1 C2 O1 119.12(14) . . ?
C4 C3 C2 117.93(16) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 120.54(16) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.48(16) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 121.03(15) . . ?
C5 C6 C7 117.51(15) . . ?
C1 C6 C7 121.39(15) . . ?
O2 C7 C6 112.37(14) . . ?
O2 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
O2 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C10 110.99(19) . . ?
C9 C8 P1 109.48(14) . . ?
C10 C8 P1 112.08(14) . . ?
C9 C8 H8 108.0 . . ?
C10 C8 H8 108.0 . . ?
P1 C8 H8 108.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 111.12(17) . . ?
C12 C11 P1 109.95(13) . . ?
C13 C11 P1 113.15(13) . . ?
C12 C11 H11 107.5 . . ?
C13 C11 H11 107.5 . . ?
P1 C11 H11 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 111.66(18) . . ?
C16 C14 P2 109.37(14) . . ?
C15 C14 P2 110.59(14) . . ?
C16 C14 H14 108.4 . . ?
C15 C14 H14 108.4 . . ?
P2 C14 H14 108.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 111.64(17) . . ?
C18 C17 P2 113.50(14) . . ?
C19 C17 P2 109.15(13) . . ?
C18 C17 H17 107.4 . . ?
C19 C17 H17 107.4 . . ?
P2 C17 H17 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C21 179.0(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 114.94(16) . . ?
C27 C22 B1 124.88(15) . . ?
C23 C22 B1 120.15(15) . . ?
C24 C23 C22 123.07(18) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C25 C24 C23 120.19(18) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 118.91(17) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 120.19(18) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 122.68(17) . . ?
C26 C27 H27 118.7 . . ?
C22 C27 H27 118.7 . . ?
C33 C28 C29 114.75(16) . . ?
C33 C28 B1 124.53(16) . . ?
C29 C28 B1 120.63(15) . . ?
C30 C29 C28 123.30(17) . . ?
C30 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
C29 C30 C31 120.16(19) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 118.44(18) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C31 C32 C33 120.86(17) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 122.46(17) . . ?
C32 C33 H33 118.8 . . ?
C28 C33 H33 118.8 . . ?
C35 C34 C39 114.59(17) . . ?
C35 C34 B1 124.88(16) . . ?
C39 C34 B1 120.47(16) . . ?
C34 C35 C36 122.64(19) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C37 C36 C35 120.5(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 119.0(2) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C37 C38 C39 119.8(2) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C34 123.47(18) . . ?
C38 C39 H39 118.3 . . ?
C34 C39 H39 118.3 . . ?
C45 C40 C41 114.88(16) . . ?
C45 C40 B1 123.91(16) . . ?
C41 C40 B1 121.08(16) . . ?
C42 C41 C40 122.81(19) . . ?
C42 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
C41 C42 C43 120.5(2) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 118.42(19) . . ?
C44 C43 H43 120.8 . . ?
C42 C43 H43 120.8 . . ?
C43 C44 C45 120.35(19) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C40 123.07(18) . . ?
C44 C45 H45 118.5 . . ?
C40 C45 H45 118.5 . . ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ni1 P1 O2 159.17(7) . . . . ?
C1 Ni1 P1 O2 -21.52(8) . . . . ?
P2 Ni1 P1 O2 -73.27(13) . . . . ?
N1 Ni1 P1 C8 -84.81(8) . . . . ?
C1 Ni1 P1 C8 94.50(8) . . . . ?
P2 Ni1 P1 C8 42.74(14) . . . . ?
N1 Ni1 P1 C11 38.40(8) . . . . ?
C1 Ni1 P1 C11 -142.29(8) . . . . ?
P2 Ni1 P1 C11 165.95(12) . . . . ?
N1 Ni1 P2 O1 157.74(7) . . . . ?
C1 Ni1 P2 O1 -22.26(7) . . . . ?
P1 Ni1 P2 O1 30.25(13) . . . . ?
N1 Ni1 P2 C17 45.29(9) . . . . ?
C1 Ni1 P2 C17 -134.71(8) . . . . ?
P1 Ni1 P2 C17 -82.20(13) . . . . ?
N1 Ni1 P2 C14 -84.87(9) . . . . ?
C1 Ni1 P2 C14 95.12(9) . . . . ?
P1 Ni1 P2 C14 147.64(12) . . . . ?
C17 P2 O1 C2 147.16(12) . . . . ?
C14 P2 O1 C2 -99.74(13) . . . . ?
Ni1 P2 O1 C2 23.94(12) . . . . ?
C8 P1 O2 C7 -140.35(13) . . . . ?
C11 P1 O2 C7 109.00(13) . . . . ?
Ni1 P1 O2 C7 -17.07(14) . . . . ?
C1 Ni1 N1 C20 -6(4) . . . . ?
P2 Ni1 N1 C20 -6(3) . . . . ?
P1 Ni1 N1 C20 166(3) . . . . ?
N1 Ni1 C1 C2 18.4(9) . . . . ?
P2 Ni1 C1 C2 18.33(13) . . . . ?
P1 Ni1 C1 C2 -153.20(13) . . . . ?
N1 Ni1 C1 C6 -160.7(8) . . . . ?
P2 Ni1 C1 C6 -160.74(15) . . . . ?
P1 Ni1 C1 C6 27.74(15) . . . . ?
C6 C1 C2 C3 -5.9(3) . . . . ?
Ni1 C1 C2 C3 174.91(15) . . . . ?
C6 C1 C2 O1 171.05(15) . . . . ?
Ni1 C1 C2 O1 -8.1(2) . . . . ?
P2 O1 C2 C3 164.74(14) . . . . ?
P2 O1 C2 C1 -12.5(2) . . . . ?
C1 C2 C3 C4 3.5(3) . . . . ?
O1 C2 C3 C4 -173.51(16) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -1.8(3) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C4 C5 C6 C7 176.37(16) . . . . ?
C2 C1 C6 C5 4.4(2) . . . . ?
Ni1 C1 C6 C5 -176.50(12) . . . . ?
C2 C1 C6 C7 -172.66(15) . . . . ?
Ni1 C1 C6 C7 6.4(2) . . . . ?
P1 O2 C7 C6 60.23(18) . . . . ?
C5 C6 C7 O2 124.56(16) . . . . ?
C1 C6 C7 O2 -58.3(2) . . . . ?
O2 P1 C8 C9 68.48(16) . . . . ?
C11 P1 C8 C9 177.06(15) . . . . ?
Ni1 P1 C8 C9 -55.80(16) . . . . ?
O2 P1 C8 C10 -167.91(16) . . . . ?
C11 P1 C8 C10 -59.32(18) . . . . ?
Ni1 P1 C8 C10 67.82(17) . . . . ?
O2 P1 C11 C12 -70.25(15) . . . . ?
C8 P1 C11 C12 -176.44(15) . . . . ?
Ni1 P1 C11 C12 56.58(15) . . . . ?
O2 P1 C11 C13 54.65(16) . . . . ?
C8 P1 C11 C13 -51.54(17) . . . . ?
Ni1 P1 C11 C13 -178.53(13) . . . . ?
O1 P2 C14 C16 170.92(13) . . . . ?
C17 P2 C14 C16 -80.40(15) . . . . ?
Ni1 P2 C14 C16 54.17(15) . . . . ?
O1 P2 C14 C15 47.55(16) . . . . ?
C17 P2 C14 C15 156.23(15) . . . . ?
Ni1 P2 C14 C15 -69.20(16) . . . . ?
O1 P2 C17 C18 55.63(17) . . . . ?
C14 P2 C17 C18 -56.23(18) . . . . ?
Ni1 P2 C17 C18 170.05(14) . . . . ?
O1 P2 C17 C19 -69.59(14) . . . . ?
C14 P2 C17 C19 178.55(13) . . . . ?
Ni1 P2 C17 C19 44.83(15) . . . . ?
Ni1 N1 C20 C21 -102(10) . . . . ?
C40 B1 C22 C27 130.58(17) . . . . ?
C28 B1 C22 C27 13.6(2) . . . . ?
C34 B1 C22 C27 -107.01(18) . . . . ?
C40 B1 C22 C23 -51.7(2) . . . . ?
C28 B1 C22 C23 -168.66(15) . . . . ?
C34 B1 C22 C23 70.74(19) . . . . ?
C27 C22 C23 C24 -1.3(3) . . . . ?
B1 C22 C23 C24 -179.28(18) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C25 C26 C27 C22 -1.0(3) . . . . ?
C23 C22 C27 C26 1.6(3) . . . . ?
B1 C22 C27 C26 179.49(17) . . . . ?
C40 B1 C28 C33 106.44(18) . . . . ?
C22 B1 C28 C33 -133.37(16) . . . . ?
C34 B1 C28 C33 -16.8(2) . . . . ?
C40 B1 C28 C29 -70.05(19) . . . . ?
C22 B1 C28 C29 50.2(2) . . . . ?
C34 B1 C28 C29 166.75(15) . . . . ?
C33 C28 C29 C30 1.6(3) . . . . ?
B1 C28 C29 C30 178.39(17) . . . . ?
C28 C29 C30 C31 -1.8(3) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C30 C31 C32 C33 1.0(3) . . . . ?
C31 C32 C33 C28 -1.2(3) . . . . ?
C29 C28 C33 C32 -0.1(2) . . . . ?
B1 C28 C33 C32 -176.73(16) . . . . ?
C40 B1 C34 C35 14.4(2) . . . . ?
C28 B1 C34 C35 133.09(18) . . . . ?
C22 B1 C34 C35 -106.49(19) . . . . ?
C40 B1 C34 C39 -168.45(15) . . . . ?
C28 B1 C34 C39 -49.7(2) . . . . ?
C22 B1 C34 C39 70.68(19) . . . . ?
C39 C34 C35 C36 2.0(3) . . . . ?
B1 C34 C35 C36 179.30(18) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C35 C36 C37 C38 -1.6(3) . . . . ?
C36 C37 C38 C39 1.7(3) . . . . ?
C37 C38 C39 C34 0.1(3) . . . . ?
C35 C34 C39 C38 -1.9(3) . . . . ?
B1 C34 C39 C38 -179.32(16) . . . . ?
C28 B1 C40 C45 99.48(19) . . . . ?
C22 B1 C40 C45 -21.0(2) . . . . ?
C34 B1 C40 C45 -138.40(18) . . . . ?
C28 B1 C40 C41 -76.1(2) . . . . ?
C22 B1 C40 C41 163.49(18) . . . . ?
C34 B1 C40 C41 46.1(2) . . . . ?
C45 C40 C41 C42 0.9(3) . . . . ?
B1 C40 C41 C42 176.8(2) . . . . ?
C40 C41 C42 C43 -0.9(4) . . . . ?
C41 C42 C43 C44 0.1(4) . . . . ?
C42 C43 C44 C45 0.6(4) . . . . ?
C43 C44 C45 C40 -0.7(4) . . . . ?
C41 C40 C45 C44 0.0(3) . . . . ?
B1 C40 C45 C44 -175.82(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        67.92
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.047
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dens53
_database_code_depnum_ccdc_archive 'CCDC 1052512'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H36 Ni O2 P2 '
_chemical_formula_sum            'C20 H36 Ni O2 P2'
_chemical_formula_weight         429.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  ' -P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3833(2)
_cell_length_b                   10.8596(2)
_cell_length_c                   12.7379(3)
_cell_angle_alpha                102.6810(10)
_cell_angle_beta                 94.2040(10)
_cell_angle_gamma                92.4430(10)
_cell_volume                     1126.26(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      3.57
_cell_measurement_theta_max      67.99

_exptl_crystal_description       plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460
_exptl_absorpt_coefficient_mu    2.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            18147
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.57
_diffrn_reflns_theta_max         67.96
_reflns_number_total             4006
_reflns_number_gt                3918
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Platon Ortep'
_computing_publication_material  'LinXTL v.  3.8.1'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0716P)²+0.6298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4006
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.14388(4) 0.24096(3) 0.24622(2) 0.02777(13) Uani 1 1 d . . .
P1 P 0.09553(6) 0.20656(5) 0.39845(4) 0.03475(16) Uani 1 1 d . . .
P2 P 0.24257(6) 0.28256(4) 0.10717(4) 0.02808(15) Uani 1 1 d . . .
O1 O 0.21215(19) 0.09542(15) 0.41990(12) 0.0428(4) Uani 1 1 d . . .
O2 O 0.31230(19) 0.16518(13) 0.02423(12) 0.0393(3) Uani 1 1 d . . .
C1 C 0.2497(2) 0.08272(18) 0.23199(17) 0.0321(4) Uani 1 1 d . . .
C2 C 0.2795(2) 0.03631(19) 0.32535(18) 0.0367(5) Uani 1 1 d . . .
C3 C 0.3676(3) -0.0669(2) 0.3324(2) 0.0442(5) Uani 1 1 d . . .
H3 H 0.3854 -0.0923 0.3988 0.053 Uiso 1 1 calc R . .
C4 C 0.4288(3) -0.1314(2) 0.2399(2) 0.0471(6) Uani 1 1 d . . .
H4 H 0.4927 -0.2010 0.2427 0.057 Uiso 1 1 calc R . .
C5 C 0.3980(3) -0.0958(2) 0.1432(2) 0.0440(5) Uani 1 1 d . . .
H5 H 0.4379 -0.1426 0.0795 0.053 Uiso 1 1 calc R . .
C6 C 0.3078(2) 0.00940(18) 0.13842(18) 0.0365(5) Uani 1 1 d . . .
C7 C 0.2659(3) 0.0373(2) 0.03033(18) 0.0420(5) Uani 1 1 d . . .
H7A H 0.3189 -0.0223 -0.0248 0.050 Uiso 1 1 calc R . .
H7B H 0.1488 0.0223 0.0127 0.050 Uiso 1 1 calc R . .
C8 C 0.1175(3) 0.3535(2) 0.01410(16) 0.0370(5) Uani 1 1 d . . .
H8 H 0.0808 0.4345 0.0566 0.044 Uiso 1 1 calc R . .
C9 C -0.0308(3) 0.2657(3) -0.0294(2) 0.0570(7) Uani 1 1 d . . .
H9A H -0.1023 0.3062 -0.0742 0.086 Uiso 1 1 calc R . .
H9B H -0.0870 0.2484 0.0312 0.086 Uiso 1 1 calc R . .
H9C H 0.0015 0.1861 -0.0730 0.086 Uiso 1 1 calc R . .
C10 C 0.2072(4) 0.3842(3) -0.0784(2) 0.0570(7) Uani 1 1 d . . .
H10A H 0.2548 0.3080 -0.1165 0.085 Uiso 1 1 calc R . .
H10B H 0.2920 0.4503 -0.0490 0.085 Uiso 1 1 calc R . .
H10C H 0.1322 0.4140 -0.1287 0.085 Uiso 1 1 calc R . .
C11 C 0.4280(2) 0.3842(2) 0.13873(18) 0.0370(5) Uani 1 1 d . . .
H11 H 0.4747 0.3857 0.0690 0.044 Uiso 1 1 calc R . .
C12 C 0.4024(3) 0.5204(2) 0.1941(2) 0.0492(6) Uani 1 1 d . . .
H12A H 0.3539 0.5218 0.2620 0.074 Uiso 1 1 calc R . .
H12B H 0.3310 0.5576 0.1467 0.074 Uiso 1 1 calc R . .
H12C H 0.5057 0.5693 0.2091 0.074 Uiso 1 1 calc R . .
C13 C 0.5486(3) 0.3264(2) 0.2069(2) 0.0503(6) Uani 1 1 d . . .
H13A H 0.6505 0.3772 0.2189 0.075 Uiso 1 1 calc R . .
H13B H 0.5658 0.2398 0.1689 0.075 Uiso 1 1 calc R . .
H13C H 0.5070 0.3250 0.2765 0.075 Uiso 1 1 calc R . .
C14 C -0.1028(3) 0.1410(3) 0.4157(3) 0.0615(8) Uani 1 1 d . . .
H14 H -0.0921 0.0965 0.4765 0.074 Uiso 1 1 calc R . .
C15 C -0.1607(4) 0.0440(4) 0.3133(4) 0.0921(12) Uani 1 1 d . . .
H15A H -0.2626 0.0024 0.3236 0.138 Uiso 1 1 calc R . .
H15B H -0.0809 -0.0193 0.2971 0.138 Uiso 1 1 calc R . .
H15C H -0.1761 0.0864 0.2532 0.138 Uiso 1 1 calc R . .
C16 C -0.2227(4) 0.2443(4) 0.4436(3) 0.0870(13) Uani 1 1 d . . .
H16A H -0.2197 0.2994 0.3921 0.131 Uiso 1 1 calc R . .
H16B H -0.1937 0.2946 0.5169 0.131 Uiso 1 1 calc R . .
H16C H -0.3309 0.2048 0.4395 0.131 Uiso 1 1 calc R . .
C17 C 0.1569(4) 0.3311(3) 0.51865(18) 0.0573(7) Uani 1 1 d . . .
H17 H 0.0807 0.3997 0.5204 0.069 Uiso 1 1 calc R . .
C18 C 0.1493(5) 0.2863(4) 0.6240(2) 0.0853(12) Uani 1 1 d . . .
H18A H 0.2223 0.2183 0.6246 0.128 Uiso 1 1 calc R . .
H18B H 0.0397 0.2548 0.6296 0.128 Uiso 1 1 calc R . .
H18C H 0.1811 0.3571 0.6853 0.128 Uiso 1 1 calc R . .
C19 C 0.3236(4) 0.3874(3) 0.5075(3) 0.0719(9) Uani 1 1 d . . .
H19A H 0.3559 0.4556 0.5708 0.108 Uiso 1 1 calc R . .
H19B H 0.3210 0.4213 0.4422 0.108 Uiso 1 1 calc R . .
H19C H 0.4007 0.3215 0.5023 0.108 Uiso 1 1 calc R . .
C20 C 0.0273(2) 0.40728(18) 0.27400(15) 0.0288(4) Uani 1 1 d . . .
H20A H -0.0749 0.3951 0.2294 0.043 Uiso 1 1 calc R . .
H20B H 0.0942 0.4743 0.2554 0.043 Uiso 1 1 calc R . .
H20C H 0.0072 0.4315 0.3504 0.043 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C1 1.9468(19) . ?
Ni1 C20 2.0649(19) . ?
Ni1 P1 2.1177(6) . ?
Ni1 P2 2.1355(5) . ?
P1 O1 1.6411(14) . ?
P1 C14 1.828(3) . ?
P1 C17 1.831(3) . ?
P2 O2 1.6265(14) . ?
P2 C11 1.834(2) . ?
P2 C8 1.840(2) . ?
O1 C2 1.404(3) . ?
O2 C7 1.446(3) . ?
C1 C2 1.400(3) . ?
C1 C6 1.412(3) . ?
C2 C3 1.384(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.494(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.526(3) . ?
C8 C10 1.531(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.524(3) . ?
C11 C13 1.528(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.518(5) . ?
C14 C16 1.539(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.529(4) . ?
C17 C19 1.530(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
C1 Ni1 C20 175.22(8) . . ?
C1 Ni1 P1 83.03(6) . . ?
C20 Ni1 P1 92.19(5) . . ?
C1 Ni1 P2 92.78(6) . . ?
C20 Ni1 P2 91.89(5) . . ?
P1 Ni1 P2 168.14(3) . . ?
O1 P1 C14 102.40(11) . . ?
O1 P1 C17 100.27(10) . . ?
C14 P1 C17 107.73(15) . . ?
O1 P1 Ni1 106.45(6) . . ?
C14 P1 Ni1 119.23(10) . . ?
C17 P1 Ni1 117.80(9) . . ?
O2 P2 C11 97.60(9) . . ?
O2 P2 C8 101.61(9) . . ?
C11 P2 C8 104.99(10) . . ?
O2 P2 Ni1 116.72(6) . . ?
C11 P2 Ni1 113.64(7) . . ?
C8 P2 Ni1 119.35(7) . . ?
C2 O1 P1 111.58(13) . . ?
C7 O2 P2 119.02(13) . . ?
C2 C1 C6 114.52(18) . . ?
C2 C1 Ni1 117.61(15) . . ?
C6 C1 Ni1 127.82(16) . . ?
C3 C2 C1 125.3(2) . . ?
C3 C2 O1 116.04(19) . . ?
C1 C2 O1 118.62(17) . . ?
C4 C3 C2 117.8(2) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 C5 120.5(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 121.2(2) . . ?
C5 C6 C7 118.24(19) . . ?
C1 C6 C7 120.41(19) . . ?
O2 C7 C6 113.71(17) . . ?
O2 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
O2 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C10 111.0(2) . . ?
C9 C8 P2 109.10(16) . . ?
C10 C8 P2 113.32(16) . . ?
C9 C8 H8 107.8 . . ?
C10 C8 H8 107.8 . . ?
P2 C8 H8 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 110.80(19) . . ?
C12 C11 P2 113.59(15) . . ?
C13 C11 P2 109.55(15) . . ?
C12 C11 H11 107.6 . . ?
C13 C11 H11 107.6 . . ?
P2 C11 H11 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 111.6(3) . . ?
C15 C14 P1 108.4(2) . . ?
C16 C14 P1 112.1(2) . . ?
C15 C14 H14 108.2 . . ?
C16 C14 H14 108.2 . . ?
P1 C14 H14 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 112.1(3) . . ?
C18 C17 P1 113.1(2) . . ?
C19 C17 P1 109.18(18) . . ?
C18 C17 H17 107.4 . . ?
C19 C17 H17 107.4 . . ?
P1 C17 H17 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Ni1 C20 H20A 109.5 . . ?
Ni1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Ni1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ni1 P1 O1 14.11(9) . . . . ?
C20 Ni1 P1 O1 -165.79(9) . . . . ?
P2 Ni1 P1 O1 -55.73(14) . . . . ?
C1 Ni1 P1 C14 -100.83(13) . . . . ?
C20 Ni1 P1 C14 79.27(13) . . . . ?
P2 Ni1 P1 C14 -170.68(15) . . . . ?
C1 Ni1 P1 C17 125.57(12) . . . . ?
C20 Ni1 P1 C17 -54.33(11) . . . . ?
P2 Ni1 P1 C17 55.73(15) . . . . ?
C1 Ni1 P2 O2 17.91(9) . . . . ?
C20 Ni1 P2 O2 -163.11(9) . . . . ?
P1 Ni1 P2 O2 86.81(13) . . . . ?
C1 Ni1 P2 C11 -94.55(10) . . . . ?
C20 Ni1 P2 C11 84.43(10) . . . . ?
P1 Ni1 P2 C11 -25.65(14) . . . . ?
C1 Ni1 P2 C8 140.70(10) . . . . ?
C20 Ni1 P2 C8 -40.32(10) . . . . ?
P1 Ni1 P2 C8 -150.40(13) . . . . ?
C14 P1 O1 C2 112.28(17) . . . . ?
C17 P1 O1 C2 -136.82(16) . . . . ?
Ni1 P1 O1 C2 -13.61(15) . . . . ?
C11 P2 O2 C7 138.39(16) . . . . ?
C8 P2 O2 C7 -114.52(17) . . . . ?
Ni1 P2 O2 C7 17.05(18) . . . . ?
C20 Ni1 C1 C2 -12.5(10) . . . . ?
P1 Ni1 C1 C2 -13.72(15) . . . . ?
P2 Ni1 C1 C2 155.14(15) . . . . ?
C20 Ni1 C1 C6 170.4(8) . . . . ?
P1 Ni1 C1 C6 169.20(18) . . . . ?
P2 Ni1 C1 C6 -21.94(18) . . . . ?
C6 C1 C2 C3 4.6(3) . . . . ?
Ni1 C1 C2 C3 -172.91(18) . . . . ?
C6 C1 C2 O1 -173.61(18) . . . . ?
Ni1 C1 C2 O1 8.9(3) . . . . ?
P1 O1 C2 C3 -174.07(16) . . . . ?
P1 O1 C2 C1 4.3(2) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
O1 C2 C3 C4 176.75(19) . . . . ?
C2 C3 C4 C5 -2.0(3) . . . . ?
C3 C4 C5 C6 2.0(3) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C4 C5 C6 C7 -174.8(2) . . . . ?
C2 C1 C6 C5 -4.4(3) . . . . ?
Ni1 C1 C6 C5 172.75(15) . . . . ?
C2 C1 C6 C7 171.74(18) . . . . ?
Ni1 C1 C6 C7 -11.1(3) . . . . ?
P2 O2 C7 C6 -58.1(2) . . . . ?
C5 C6 C7 O2 -126.3(2) . . . . ?
C1 C6 C7 O2 57.4(3) . . . . ?
O2 P2 C8 C9 71.08(18) . . . . ?
C11 P2 C8 C9 172.32(17) . . . . ?
Ni1 P2 C8 C9 -58.87(18) . . . . ?
O2 P2 C8 C10 -53.08(18) . . . . ?
C11 P2 C8 C10 48.15(19) . . . . ?
Ni1 P2 C8 C10 176.97(15) . . . . ?
O2 P2 C11 C12 165.50(17) . . . . ?
C8 P2 C11 C12 61.26(19) . . . . ?
Ni1 P2 C11 C12 -70.89(18) . . . . ?
O2 P2 C11 C13 -70.01(17) . . . . ?
C8 P2 C11 C13 -174.24(16) . . . . ?
Ni1 P2 C11 C13 53.61(17) . . . . ?
O1 P1 C14 C15 -78.8(2) . . . . ?
C17 P1 C14 C15 176.0(2) . . . . ?
Ni1 P1 C14 C15 38.3(3) . . . . ?
O1 P1 C14 C16 157.6(2) . . . . ?
C17 P1 C14 C16 52.4(3) . . . . ?
Ni1 P1 C14 C16 -85.4(3) . . . . ?
O1 P1 C17 C18 -52.8(2) . . . . ?
C14 P1 C17 C18 53.9(3) . . . . ?
Ni1 P1 C17 C18 -167.7(2) . . . . ?
O1 P1 C17 C19 72.8(2) . . . . ?
C14 P1 C17 C19 179.47(19) . . . . ?
Ni1 P1 C17 C19 -42.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        67.96
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.064
