# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_jl104
_database_code_depnum_ccdc_archive 'CCDC 1537039'
_audit_update_record             
;
2017-03-09 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;
_audit_creation_date             2014-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H53 N Ni O2 P2 S'
_chemical_formula_sum            'C32 H53 N Ni O2 P2 S'
_chemical_formula_weight         636.46
_chemical_absolute_configuration ?
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   15.205(2)
_cell_length_b                   16.403(3)
_cell_length_c                   13.947(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.508(5)
_cell_angle_gamma                90
_cell_volume                     3396.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0607 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.8729.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23643
_diffrn_reflns_point_group_measured_fraction_full 0.870
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.078
_diffrn_reflns_theta_min         1.850
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_full    0.741
_reflns_Friedel_fraction_max     0.631
_reflns_number_gt                7011
_reflns_number_total             7937
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 2544 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7937
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0790
_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.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ni01 Ni 0.53099(2) 0.32897(2) 0.56135(2) 0.01195(9) Uani 1 1 d . . . . .
P1 P 0.51350(5) 0.21233(5) 0.63939(6) 0.01221(16) Uani 1 1 d . . . . .
S1 S 0.35100(5) 0.34806(4) 0.41864(6) 0.01604(17) Uani 1 1 d . . . . .
P2 P 0.67749(5) 0.31695(4) 0.59594(6) 0.01272(16) Uani 1 1 d . . . . .
O1 O 0.28430(16) 0.30485(14) 0.45782(18) 0.0236(5) Uani 1 1 d . . . . .
O2 O 0.39377(16) 0.30422(13) 0.35040(17) 0.0217(5) Uani 1 1 d . . . . .
N1 N 0.42216(17) 0.38826(15) 0.50889(19) 0.0149(5) Uani 1 1 d . . . . .
C24 C 0.7006(2) 0.21497(18) 0.6530(2) 0.0155(6) Uani 1 1 d . . . . .
H24A H 0.7038 0.1745 0.6012 0.019 Uiso 1 1 calc R . . . .
H24B H 0.7600 0.2160 0.6993 0.019 Uiso 1 1 calc R . . . .
C29 C 0.7294(2) 0.3094(2) 0.4845(2) 0.0196(7) Uani 1 1 d . . . . .
C25 C 0.7472(2) 0.38686(19) 0.6912(2) 0.0178(6) Uani 1 1 d . . . . .
C2 C 0.5194(2) 0.51070(19) 0.5256(2) 0.0174(7) Uani 1 1 d . . . . .
C28 C 0.7141(2) 0.3728(2) 0.7868(2) 0.0223(7) Uani 1 1 d . . . . .
H28A H 0.6485 0.3788 0.7737 0.033 Uiso 1 1 calc GR . . . .
H28B H 0.7421 0.4130 0.8361 0.033 Uiso 1 1 calc GR . . . .
H28C H 0.7308 0.3177 0.8114 0.033 Uiso 1 1 calc GR . . . .
C15 C 0.4770(2) 0.11441(18) 0.5709(2) 0.0169(6) Uani 1 1 d . . . . .
C9 C 0.2269(2) 0.4725(2) 0.3822(2) 0.0224(7) Uani 1 1 d . . . . .
H9 H 0.2106 0.4571 0.4417 0.027 Uiso 1 1 calc R . . . .
C1 C 0.4964(2) 0.42837(18) 0.4848(2) 0.0149(6) Uani 1 1 d . . . . .
H1 H 0.4992 0.4231 0.4141 0.018 Uiso 1 1 calc R . . . .
C16 C 0.4669(2) 0.0421(2) 0.6378(3) 0.0217(7) Uani 1 1 d . . . . .
H16A H 0.5211 0.0377 0.6904 0.032 Uiso 1 1 calc GR . . . .
H16B H 0.4590 -0.0083 0.5991 0.032 Uiso 1 1 calc GR . . . .
H16C H 0.4143 0.0508 0.6665 0.032 Uiso 1 1 calc GR . . . .
C10 C 0.1805(3) 0.5348(2) 0.3241(3) 0.0242(7) Uani 1 1 d . . . . .
H10 H 0.1325 0.5618 0.3447 0.029 Uiso 1 1 calc R . . . .
C13 C 0.3213(2) 0.4566(2) 0.2656(3) 0.0219(7) Uani 1 1 d . . . . .
H13 H 0.3695 0.4296 0.2453 0.026 Uiso 1 1 calc R . . . .
C7 C 0.5710(2) 0.5634(2) 0.4824(3) 0.0227(7) Uani 1 1 d . . . . .
H7 H 0.5887 0.5472 0.4240 0.027 Uiso 1 1 calc R . . . .
C26 C 0.7290(2) 0.47682(19) 0.6637(2) 0.0206(7) Uani 1 1 d . . . . .
H26A H 0.7470 0.4882 0.6017 0.031 Uiso 1 1 calc GR . . . .
H26B H 0.7636 0.5114 0.7156 0.031 Uiso 1 1 calc GR . . . .
H26C H 0.6646 0.4883 0.6561 0.031 Uiso 1 1 calc GR . . . .
C3 C 0.4913(2) 0.5376(2) 0.6098(3) 0.0250(8) Uani 1 1 d . . . . .
H3 H 0.4541 0.5036 0.6394 0.030 Uiso 1 1 calc R . . . .
C17 C 0.3886(3) 0.1264(2) 0.4953(3) 0.0254(8) Uani 1 1 d . . . . .
H17A H 0.3408 0.1413 0.5290 0.038 Uiso 1 1 calc GR . . . .
H17B H 0.3725 0.0756 0.4587 0.038 Uiso 1 1 calc GR . . . .
H17C H 0.3961 0.1699 0.4496 0.038 Uiso 1 1 calc GR . . . .
C4 C 0.5175(3) 0.6139(2) 0.6501(3) 0.0352(9) Uani 1 1 d . . . . .
H4 H 0.4991 0.6313 0.7077 0.042 Uiso 1 1 calc R . . . .
C22 C 0.3464(2) 0.2182(2) 0.6969(3) 0.0247(7) Uani 1 1 d . . . . .
H22A H 0.3300 0.2512 0.6372 0.037 Uiso 1 1 calc GR . . . .
H22B H 0.3135 0.2378 0.7455 0.037 Uiso 1 1 calc GR . . . .
H22C H 0.3309 0.1611 0.6812 0.037 Uiso 1 1 calc GR . . . .
C23 C 0.6283(2) 0.18761(18) 0.7086(2) 0.0144(6) Uani 1 1 d . . . . .
H23A H 0.6393 0.2149 0.7734 0.017 Uiso 1 1 calc R . . . .
H23B H 0.6332 0.1280 0.7200 0.017 Uiso 1 1 calc R . . . .
C19 C 0.4481(2) 0.22538(19) 0.7390(2) 0.0176(6) Uani 1 1 d . . . . .
C8 C 0.2969(2) 0.43347(18) 0.3519(2) 0.0168(6) Uani 1 1 d . . . . .
C31 C 0.7466(3) 0.3946(2) 0.4467(3) 0.0252(8) Uani 1 1 d . . . . .
H31A H 0.6926 0.4283 0.4421 0.038 Uiso 1 1 calc GR . . . .
H31B H 0.7607 0.3898 0.3817 0.038 Uiso 1 1 calc GR . . . .
H31C H 0.7973 0.4200 0.4923 0.038 Uiso 1 1 calc GR . . . .
C6 C 0.5972(3) 0.6391(2) 0.5227(3) 0.0316(9) Uani 1 1 d . . . . .
H6 H 0.6336 0.6736 0.4928 0.038 Uiso 1 1 calc R . . . .
C30 C 0.6592(3) 0.2666(2) 0.4035(2) 0.0254(8) Uani 1 1 d . . . . .
H30A H 0.6548 0.2090 0.4207 0.038 Uiso 1 1 calc GR . . . .
H30B H 0.6780 0.2708 0.3408 0.038 Uiso 1 1 calc GR . . . .
H30C H 0.6004 0.2929 0.3978 0.038 Uiso 1 1 calc GR . . . .
C5 C 0.5705(3) 0.6642(2) 0.6060(3) 0.0380(10) Uani 1 1 d . . . . .
H5 H 0.5884 0.7162 0.6334 0.046 Uiso 1 1 calc R . . . .
C11 C 0.2034(2) 0.55806(19) 0.2368(3) 0.0228(7) Uani 1 1 d . . . . .
C27 C 0.8481(2) 0.3699(2) 0.7109(3) 0.0218(7) Uani 1 1 d . . . . .
H27A H 0.8594 0.3126 0.7295 0.033 Uiso 1 1 calc GR . . . .
H27B H 0.8794 0.4050 0.7645 0.033 Uiso 1 1 calc GR . . . .
H27C H 0.8706 0.3813 0.6515 0.033 Uiso 1 1 calc GR . . . .
C12 C 0.2748(2) 0.5194(2) 0.2086(3) 0.0251(8) Uani 1 1 d . . . . .
H12 H 0.2924 0.5358 0.1501 0.030 Uiso 1 1 calc R . . . .
C20 C 0.4664(3) 0.3132(2) 0.7763(3) 0.0248(7) Uani 1 1 d . . . . .
H20A H 0.5306 0.3195 0.8062 0.037 Uiso 1 1 calc GR . . . .
H20B H 0.4307 0.3250 0.8254 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.4495 0.3512 0.7212 0.037 Uiso 1 1 calc GR . . . .
C14 C 0.1493(3) 0.6229(2) 0.1723(3) 0.0327(9) Uani 1 1 d . . . . .
H14A H 0.1120 0.5972 0.1140 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.1904 0.6621 0.1522 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.1104 0.6512 0.2092 0.049 Uiso 1 1 calc GR . . . .
C32 C 0.8168(3) 0.2593(2) 0.5013(3) 0.0294(8) Uani 1 1 d . . . . .
H32A H 0.8643 0.2880 0.5477 0.044 Uiso 1 1 calc GR . . . .
H32B H 0.8353 0.2522 0.4387 0.044 Uiso 1 1 calc GR . . . .
H32C H 0.8065 0.2058 0.5281 0.044 Uiso 1 1 calc GR . . . .
C18 C 0.5492(3) 0.0904(2) 0.5139(3) 0.0254(8) Uani 1 1 d . . . . .
H18A H 0.5576 0.1350 0.4701 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.5298 0.0413 0.4750 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.6062 0.0794 0.5604 0.038 Uiso 1 1 calc GR . . . .
C21 C 0.4766(3) 0.1672(2) 0.8278(3) 0.0257(8) Uani 1 1 d . . . . .
H21A H 0.4614 0.1110 0.8067 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.4446 0.1822 0.8792 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.5417 0.1716 0.8536 0.039 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
Ni01 P1 2.2454(9) . ?
Ni01 P2 2.1836(9) . ?
Ni01 N1 1.922(3) . ?
Ni01 C1 1.958(3) . ?
P1 C15 1.890(3) . ?
P1 C23 1.848(3) . ?
P1 C19 1.888(3) . ?
S1 O1 1.439(3) . ?
S1 O2 1.454(3) . ?
S1 N1 1.613(3) . ?
S1 C8 1.781(3) . ?
P2 C24 1.853(3) . ?
P2 C29 1.893(3) . ?
P2 C25 1.895(3) . ?
N1 C1 1.409(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.542(4) . ?
C29 C31 1.535(4) . ?
C29 C30 1.544(5) . ?
C29 C32 1.537(5) . ?
C25 C28 1.541(5) . ?
C25 C26 1.535(4) . ?
C25 C27 1.525(5) . ?
C2 C1 1.478(4) . ?
C2 C7 1.390(5) . ?
C2 C3 1.405(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C15 C16 1.537(4) . ?
C15 C17 1.530(5) . ?
C15 C18 1.540(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(5) . ?
C9 C8 1.385(5) . ?
C1 H1 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.391(5) . ?
C13 H13 0.9500 . ?
C13 C8 1.386(5) . ?
C13 C12 1.397(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.385(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.394(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.388(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C19 1.534(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C19 C20 1.537(5) . ?
C19 C21 1.548(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.374(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C5 H5 0.9500 . ?
C11 C12 1.387(5) . ?
C11 C14 1.515(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 H12 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
P2 Ni01 P1 92.19(3) . . ?
N1 Ni01 P1 115.66(8) . . ?
N1 Ni01 P2 151.97(8) . . ?
N1 Ni01 C1 42.58(12) . . ?
C1 Ni01 P1 158.16(10) . . ?
C1 Ni01 P2 109.65(10) . . ?
C15 P1 Ni01 122.12(11) . . ?
C23 P1 Ni01 104.04(10) . . ?
C23 P1 C15 102.63(14) . . ?
C23 P1 C19 103.25(14) . . ?
C19 P1 Ni01 113.37(10) . . ?
C19 P1 C15 108.94(15) . . ?
O1 S1 O2 117.20(14) . . ?
O1 S1 N1 108.30(14) . . ?
O1 S1 C8 107.61(15) . . ?
O2 S1 N1 113.18(14) . . ?
O2 S1 C8 105.55(15) . . ?
N1 S1 C8 104.00(14) . . ?
C24 P2 Ni01 105.42(10) . . ?
C24 P2 C29 102.70(14) . . ?
C24 P2 C25 102.72(14) . . ?
C29 P2 Ni01 114.27(11) . . ?
C29 P2 C25 110.21(15) . . ?
C25 P2 Ni01 119.27(11) . . ?
S1 N1 Ni01 117.84(14) . . ?
C1 N1 Ni01 70.05(16) . . ?
C1 N1 S1 116.2(2) . . ?
P2 C24 H24A 109.0 . . ?
P2 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C23 C24 P2 112.9(2) . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C31 C29 P2 110.8(2) . . ?
C31 C29 C30 107.7(3) . . ?
C31 C29 C32 109.5(3) . . ?
C30 C29 P2 106.6(2) . . ?
C32 C29 P2 114.2(2) . . ?
C32 C29 C30 107.8(3) . . ?
C28 C25 P2 106.2(2) . . ?
C26 C25 P2 111.3(2) . . ?
C26 C25 C28 106.6(3) . . ?
C27 C25 P2 113.8(2) . . ?
C27 C25 C28 108.7(3) . . ?
C27 C25 C26 109.9(3) . . ?
C7 C2 C1 120.7(3) . . ?
C7 C2 C3 118.0(3) . . ?
C3 C2 C1 121.3(3) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C15 P1 113.9(2) . . ?
C16 C15 C18 106.9(3) . . ?
C17 C15 P1 111.0(2) . . ?
C17 C15 C16 109.2(3) . . ?
C17 C15 C18 107.2(3) . . ?
C18 C15 P1 108.3(2) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(3) . . ?
Ni01 C1 H1 113.7 . . ?
N1 C1 Ni01 67.37(16) . . ?
N1 C1 C2 118.0(3) . . ?
N1 C1 H1 113.7 . . ?
C2 C1 Ni01 122.5(2) . . ?
C2 C1 H1 113.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C8 C13 H13 120.0 . . ?
C8 C13 C12 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
P1 C23 H23A 109.3 . . ?
P1 C23 H23B 109.3 . . ?
C24 C23 P1 111.6(2) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C22 C19 P1 110.9(2) . . ?
C22 C19 C20 107.2(3) . . ?
C22 C19 C21 110.0(3) . . ?
C20 C19 P1 105.6(2) . . ?
C20 C19 C21 108.0(3) . . ?
C21 C19 P1 114.7(2) . . ?
C9 C8 S1 120.1(3) . . ?
C9 C8 C13 120.4(3) . . ?
C13 C8 S1 119.3(3) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C10 C11 C14 120.4(3) . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 C14 120.7(3) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
Ni01 P1 C15 C16 -178.66(19) . . . . ?
Ni01 P1 C15 C17 -54.9(3) . . . . ?
Ni01 P1 C15 C18 62.5(3) . . . . ?
Ni01 P1 C23 C24 -33.4(2) . . . . ?
Ni01 P1 C19 C22 86.9(2) . . . . ?
Ni01 P1 C19 C20 -28.9(2) . . . . ?
Ni01 P1 C19 C21 -147.7(2) . . . . ?
Ni01 P2 C24 C23 -29.9(2) . . . . ?
Ni01 P2 C29 C31 85.8(2) . . . . ?
Ni01 P2 C29 C30 -31.1(2) . . . . ?
Ni01 P2 C29 C32 -150.1(2) . . . . ?
Ni01 P2 C25 C28 58.4(2) . . . . ?
Ni01 P2 C25 C26 -57.2(3) . . . . ?
Ni01 P2 C25 C27 177.90(19) . . . . ?
Ni01 N1 C1 C2 -116.0(3) . . . . ?
S1 N1 C1 Ni01 -112.03(18) . . . . ?
S1 N1 C1 C2 132.0(2) . . . . ?
P2 C24 C23 P1 42.1(3) . . . . ?
O1 S1 N1 Ni01 95.41(18) . . . . ?
O1 S1 N1 C1 175.6(2) . . . . ?
O1 S1 C8 C9 32.8(3) . . . . ?
O1 S1 C8 C13 -142.4(3) . . . . ?
O2 S1 N1 Ni01 -36.3(2) . . . . ?
O2 S1 N1 C1 43.9(3) . . . . ?
O2 S1 C8 C9 158.7(3) . . . . ?
O2 S1 C8 C13 -16.6(3) . . . . ?
N1 S1 C8 C9 -81.9(3) . . . . ?
N1 S1 C8 C13 102.8(3) . . . . ?
C24 P2 C29 C31 -160.6(2) . . . . ?
C24 P2 C29 C30 82.5(2) . . . . ?
C24 P2 C29 C32 -36.5(3) . . . . ?
C24 P2 C25 C28 -57.7(2) . . . . ?
C24 P2 C25 C26 -173.2(2) . . . . ?
C24 P2 C25 C27 61.9(3) . . . . ?
C29 P2 C24 C23 -149.9(2) . . . . ?
C29 P2 C25 C28 -166.5(2) . . . . ?
C29 P2 C25 C26 77.9(3) . . . . ?
C29 P2 C25 C27 -47.0(3) . . . . ?
C25 P2 C24 C23 95.7(2) . . . . ?
C25 P2 C29 C31 -51.7(3) . . . . ?
C25 P2 C29 C30 -168.7(2) . . . . ?
C25 P2 C29 C32 72.4(3) . . . . ?
C2 C7 C6 C5 -1.4(6) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C15 P1 C23 C24 94.8(2) . . . . ?
C15 P1 C19 C22 -52.7(3) . . . . ?
C15 P1 C19 C20 -168.4(2) . . . . ?
C15 P1 C19 C21 72.8(3) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C9 C10 C11 C14 176.9(3) . . . . ?
C1 C2 C7 C6 -176.5(3) . . . . ?
C1 C2 C3 C4 176.7(3) . . . . ?
C10 C9 C8 S1 -174.6(2) . . . . ?
C10 C9 C8 C13 0.7(5) . . . . ?
C10 C11 C12 C13 1.9(5) . . . . ?
C7 C2 C1 Ni01 120.7(3) . . . . ?
C7 C2 C1 N1 -159.5(3) . . . . ?
C7 C2 C3 C4 -2.3(5) . . . . ?
C7 C6 C5 C4 0.2(6) . . . . ?
C3 C2 C1 Ni01 -58.3(4) . . . . ?
C3 C2 C1 N1 21.5(4) . . . . ?
C3 C2 C7 C6 2.5(5) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C23 P1 C15 C16 65.6(3) . . . . ?
C23 P1 C15 C17 -170.6(2) . . . . ?
C23 P1 C15 C18 -53.2(3) . . . . ?
C23 P1 C19 C22 -161.2(2) . . . . ?
C23 P1 C19 C20 83.0(2) . . . . ?
C23 P1 C19 C21 -35.8(3) . . . . ?
C19 P1 C15 C16 -43.4(3) . . . . ?
C19 P1 C15 C17 80.4(3) . . . . ?
C19 P1 C15 C18 -162.2(2) . . . . ?
C19 P1 C23 C24 -152.0(2) . . . . ?
C8 S1 N1 Ni01 -150.34(17) . . . . ?
C8 S1 N1 C1 -70.1(2) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C8 C13 C12 C11 -1.1(5) . . . . ?
C12 C13 C8 S1 175.1(3) . . . . ?
C12 C13 C8 C9 -0.2(5) . . . . ?
C14 C11 C12 C13 -176.4(3) . . . . ?

_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_mo_jl271_0m
_database_code_depnum_ccdc_archive 'CCDC 1537041'
_audit_update_record             
;
2017-03-09 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;
_audit_creation_date             2017-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H61 N Ni O P2'
_chemical_formula_sum            'C35 H61 N Ni O P2'
_chemical_formula_weight         632.49
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3153(15)
_cell_length_b                   17.650(2)
_cell_length_c                   17.536(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.453(3)
_cell_angle_gamma                90
_cell_volume                     3406.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0542 before and 0.0468 after correction. The Ratio of minimum to maximum transmission is 0.8736. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.207
_diffrn_reflns_theta_min         1.660
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7515
_reflns_number_total             9175
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         9175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.025
_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)+(0.0427P)²+1.8630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0914
_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.a Ternary CH refined with riding coordinates:
 C1(H1), C12(H12), C14(H14), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B),
 C17(H17A,H17B), C26(H26A,H26B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.65656(2) 0.66597(2) 0.25764(2) 0.01021(6) Uani 1 1 d . . . . .
P1 P 0.82080(4) 0.73063(2) 0.24714(2) 0.01037(8) Uani 1 1 d . . . . .
P2 P 0.56921(4) 0.77453(2) 0.28413(2) 0.01303(9) Uani 1 1 d . . . . .
O1 O 0.74164(10) 0.57606(6) 0.26492(7) 0.0149(2) Uani 1 1 d . . . . .
N1 N 0.54115(12) 0.58623(8) 0.26659(8) 0.0135(3) Uani 1 1 d . . . . .
C1 C 0.64512(15) 0.53342(9) 0.28140(9) 0.0142(3) Uani 1 1 d . . . . .
H1 H 0.6264 0.4899 0.2440 0.017 Uiso 1 1 calc R . . . .
C2 C 0.67485(16) 0.50350(9) 0.36526(10) 0.0169(3) Uani 1 1 d . . . . .
C3 C 0.58237(17) 0.47740(11) 0.39928(11) 0.0228(4) Uani 1 1 d . . . . .
H3 H 0.5003 0.4799 0.3704 0.027 Uiso 1 1 calc R . . . .
C4 C 0.60885(18) 0.44789(12) 0.47484(11) 0.0272(4) Uani 1 1 d . . . . .
H4 H 0.5452 0.4295 0.4969 0.033 Uiso 1 1 calc R . . . .
C5 C 0.72784(19) 0.44527(12) 0.51800(11) 0.0288(4) Uani 1 1 d . . . . .
H5 H 0.7457 0.4264 0.5701 0.035 Uiso 1 1 calc R . . . .
C6 C 0.82122(18) 0.47030(12) 0.48507(11) 0.0280(4) Uani 1 1 d . . . . .
H6 H 0.9030 0.4683 0.5145 0.034 Uiso 1 1 calc R . . . .
C7 C 0.79444(17) 0.49839(10) 0.40842(11) 0.0214(4) Uani 1 1 d . . . . .
H7 H 0.8587 0.5142 0.3855 0.026 Uiso 1 1 calc R . . . .
C8 C 0.45033(15) 0.56741(9) 0.19369(9) 0.0147(3) Uani 1 1 d . . . . .
C9 C 0.39015(16) 0.49005(10) 0.20181(10) 0.0207(4) Uani 1 1 d . . . . .
H9A H 0.4526 0.4497 0.2100 0.025 Uiso 1 1 calc R . . . .
H9B H 0.3542 0.4911 0.2482 0.025 Uiso 1 1 calc R . . . .
C10 C 0.50192(16) 0.56549(10) 0.11943(9) 0.0169(3) Uani 1 1 d . . . . .
H10A H 0.5390 0.6151 0.1128 0.020 Uiso 1 1 calc R . . . .
H10B H 0.5661 0.5263 0.1257 0.020 Uiso 1 1 calc R . . . .
C11 C 0.34904(15) 0.62659(10) 0.18103(10) 0.0190(3) Uani 1 1 d . . . . .
H11A H 0.3841 0.6772 0.1758 0.023 Uiso 1 1 calc R . . . .
H11B H 0.3136 0.6277 0.2276 0.023 Uiso 1 1 calc R . . . .
C12 C 0.29044(18) 0.47207(12) 0.12808(11) 0.0278(4) Uani 1 1 d . . . . .
H12 H 0.2542 0.4214 0.1344 0.033 Uiso 1 1 calc R . . . .
C13 C 0.3452(2) 0.47043(11) 0.05613(11) 0.0289(4) Uani 1 1 d . . . . .
H13A H 0.2812 0.4583 0.0088 0.035 Uiso 1 1 calc R . . . .
H13B H 0.4085 0.4307 0.0627 0.035 Uiso 1 1 calc R . . . .
C14 C 0.40108(17) 0.54786(11) 0.04622(10) 0.0226(4) Uani 1 1 d . . . . .
H14 H 0.4364 0.5469 -0.0010 0.027 Uiso 1 1 calc R . . . .
C15 C 0.30281(18) 0.60885(11) 0.03590(11) 0.0252(4) Uani 1 1 d . . . . .
H15A H 0.2385 0.5981 -0.0117 0.030 Uiso 1 1 calc R . . . .
H15B H 0.3386 0.6589 0.0293 0.030 Uiso 1 1 calc R . . . .
C16 C 0.24759(17) 0.61040(12) 0.10768(11) 0.0246(4) Uani 1 1 d . . . . .
H16 H 0.1840 0.6508 0.1012 0.030 Uiso 1 1 calc R . . . .
C17 C 0.19087(18) 0.53271(13) 0.11693(12) 0.0309(5) Uani 1 1 d . . . . .
H17A H 0.1540 0.5334 0.1629 0.037 Uiso 1 1 calc R . . . .
H17B H 0.1263 0.5211 0.0697 0.037 Uiso 1 1 calc R . . . .
C18 C 0.51698(16) 0.76214(10) 0.37856(10) 0.0186(3) Uani 1 1 d . . . . .
C19 C 0.61991(17) 0.72062(11) 0.43685(10) 0.0212(4) Uani 1 1 d . . . . .
H19A H 0.6406 0.6738 0.4128 0.032 Uiso 1 1 calc GR . . . .
H19B H 0.5928 0.7083 0.4846 0.032 Uiso 1 1 calc GR . . . .
H19C H 0.6916 0.7534 0.4502 0.032 Uiso 1 1 calc GR . . . .
C20 C 0.40568(17) 0.70994(12) 0.36713(11) 0.0235(4) Uani 1 1 d . . . . .
H20A H 0.3368 0.7335 0.3305 0.035 Uiso 1 1 calc GR . . . .
H20B H 0.3848 0.7018 0.4177 0.035 Uiso 1 1 calc GR . . . .
H20C H 0.4244 0.6612 0.3459 0.035 Uiso 1 1 calc GR . . . .
C21 C 0.49045(18) 0.83795(12) 0.41410(11) 0.0266(4) Uani 1 1 d . . . . .
H21A H 0.5611 0.8713 0.4197 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.4736 0.8290 0.4657 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.4197 0.8619 0.3795 0.040 Uiso 1 1 calc GR . . . .
C22 C 0.45626(16) 0.83901(10) 0.21295(10) 0.0186(3) Uani 1 1 d . . . . .
C23 C 0.32160(16) 0.82544(11) 0.21335(11) 0.0228(4) Uani 1 1 d . . . . .
H23A H 0.3022 0.7716 0.2041 0.034 Uiso 1 1 calc GR . . . .
H23B H 0.2697 0.8557 0.1719 0.034 Uiso 1 1 calc GR . . . .
H23C H 0.3074 0.8404 0.2643 0.034 Uiso 1 1 calc GR . . . .
C24 C 0.47317(17) 0.82349(11) 0.12973(10) 0.0218(4) Uani 1 1 d . . . . .
H24A H 0.5559 0.8374 0.1270 0.033 Uiso 1 1 calc GR . . . .
H24B H 0.4146 0.8537 0.0918 0.033 Uiso 1 1 calc GR . . . .
H24C H 0.4598 0.7695 0.1175 0.033 Uiso 1 1 calc GR . . . .
C25 C 0.48160(19) 0.92391(11) 0.22982(13) 0.0283(4) Uani 1 1 d . . . . .
H25A H 0.4790 0.9349 0.2842 0.042 Uiso 1 1 calc GR . . . .
H25B H 0.4198 0.9541 0.1942 0.042 Uiso 1 1 calc GR . . . .
H25C H 0.5621 0.9367 0.2218 0.042 Uiso 1 1 calc GR . . . .
C26 C 0.78910(15) 0.83165(9) 0.25916(10) 0.0168(3) Uani 1 1 d . . . . .
H26A H 0.8657 0.8592 0.2810 0.020 Uiso 1 1 calc R . . . .
H26B H 0.7503 0.8543 0.2078 0.020 Uiso 1 1 calc R . . . .
C27 C 0.70345(15) 0.83763(10) 0.31547(10) 0.0172(3) Uani 1 1 d . . . . .
H27A H 0.6757 0.8907 0.3169 0.021 Uiso 1 1 calc R . . . .
H27B H 0.7482 0.8235 0.3691 0.021 Uiso 1 1 calc R . . . .
C28 C 0.96141(15) 0.70959(10) 0.32725(9) 0.0154(3) Uani 1 1 d . . . . .
C29 C 1.05650(17) 0.77343(11) 0.34158(11) 0.0243(4) Uani 1 1 d . . . . .
H29A H 1.0804 0.7849 0.2926 0.037 Uiso 1 1 calc GR . . . .
H29B H 1.1281 0.7572 0.3813 0.037 Uiso 1 1 calc GR . . . .
H29C H 1.0217 0.8188 0.3600 0.037 Uiso 1 1 calc GR . . . .
C30 C 0.92132(16) 0.69718(11) 0.40421(10) 0.0204(3) Uani 1 1 d . . . . .
H30A H 0.8904 0.7449 0.4206 0.031 Uiso 1 1 calc GR . . . .
H30B H 0.9909 0.6800 0.4450 0.031 Uiso 1 1 calc GR . . . .
H30C H 0.8571 0.6587 0.3962 0.031 Uiso 1 1 calc GR . . . .
C31 C 1.02116(17) 0.63577(11) 0.30881(11) 0.0224(4) Uani 1 1 d . . . . .
H31A H 0.9590 0.5964 0.2941 0.034 Uiso 1 1 calc GR . . . .
H31B H 1.0821 0.6195 0.3552 0.034 Uiso 1 1 calc GR . . . .
H31C H 1.0604 0.6444 0.2653 0.034 Uiso 1 1 calc GR . . . .
C32 C 0.85804(15) 0.72126(10) 0.14814(9) 0.0174(3) Uani 1 1 d . . . . .
C33 C 0.75010(17) 0.75454(12) 0.08732(10) 0.0254(4) Uani 1 1 d . . . . .
H33A H 0.6745 0.7309 0.0935 0.038 Uiso 1 1 calc GR . . . .
H33B H 0.7610 0.7445 0.0344 0.038 Uiso 1 1 calc GR . . . .
H33C H 0.7461 0.8093 0.0953 0.038 Uiso 1 1 calc GR . . . .
C34 C 0.97383(17) 0.76422(12) 0.14185(11) 0.0244(4) Uani 1 1 d . . . . .
H34A H 0.9687 0.8168 0.1587 0.037 Uiso 1 1 calc GR . . . .
H34B H 0.9816 0.7634 0.0873 0.037 Uiso 1 1 calc GR . . . .
H34C H 1.0449 0.7398 0.1755 0.037 Uiso 1 1 calc GR . . . .
C35 C 0.86777(17) 0.63717(11) 0.12726(10) 0.0228(4) Uani 1 1 d . . . . .
H35A H 0.9436 0.6161 0.1588 0.034 Uiso 1 1 calc GR . . . .
H35B H 0.8672 0.6326 0.0715 0.034 Uiso 1 1 calc GR . . . .
H35C H 0.7986 0.6093 0.1382 0.034 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 2.2247(5) . ?
Ni1 P2 2.2533(5) . ?
Ni1 O1 1.8450(11) . ?
Ni1 N1 1.9510(13) . ?
P1 C26 1.8405(17) . ?
P1 C28 1.8982(17) . ?
P1 C32 1.8866(16) . ?
P2 C18 1.8960(17) . ?
P2 C22 1.9350(18) . ?
P2 C27 1.8604(17) . ?
O1 C1 1.4106(19) . ?
N1 C1 1.476(2) . ?
N1 C8 1.480(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.525(2) . ?
C2 C3 1.398(2) . ?
C2 C7 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.547(2) . ?
C8 C10 1.546(2) . ?
C8 C11 1.528(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C12 1.538(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C14 1.538(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C16 1.538(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.530(3) . ?
C12 C17 1.533(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.533(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.528(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.530(3) . ?
C16 H16 1.0000 . ?
C16 C17 1.538(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.544(2) . ?
C18 C20 1.535(3) . ?
C18 C21 1.535(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.544(2) . ?
C22 C24 1.540(2) . ?
C22 C25 1.541(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.540(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.538(2) . ?
C28 C30 1.536(2) . ?
C28 C31 1.536(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.539(2) . ?
C32 C34 1.540(2) . ?
C32 C35 1.539(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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 89.760(19) . . ?
O1 Ni1 P1 90.83(4) . . ?
O1 Ni1 P2 164.56(4) . . ?
O1 Ni1 N1 73.87(5) . . ?
N1 Ni1 P1 164.67(4) . . ?
N1 Ni1 P2 105.25(4) . . ?
C26 P1 Ni1 107.37(6) . . ?
C26 P1 C28 104.89(8) . . ?
C26 P1 C32 106.36(8) . . ?
C28 P1 Ni1 114.26(5) . . ?
C32 P1 Ni1 113.64(6) . . ?
C32 P1 C28 109.61(7) . . ?
C18 P2 Ni1 108.83(6) . . ?
C18 P2 C22 109.75(8) . . ?
C22 P2 Ni1 128.51(6) . . ?
C27 P2 Ni1 101.70(6) . . ?
C27 P2 C18 102.12(8) . . ?
C27 P2 C22 102.11(8) . . ?
C1 O1 Ni1 93.25(9) . . ?
C1 N1 Ni1 87.06(9) . . ?
C1 N1 C8 112.04(13) . . ?
C8 N1 Ni1 115.84(10) . . ?
O1 C1 N1 104.50(12) . . ?
O1 C1 H1 109.4 . . ?
O1 C1 C2 112.01(13) . . ?
N1 C1 H1 109.4 . . ?
N1 C1 C2 112.12(13) . . ?
C2 C1 H1 109.4 . . ?
C3 C2 C1 120.44(15) . . ?
C7 C2 C1 121.04(15) . . ?
C7 C2 C3 118.46(16) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.90(17) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.03(18) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.99(17) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.79(18) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 120.78(17) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N1 C8 C9 110.53(13) . . ?
N1 C8 C10 114.21(13) . . ?
N1 C8 C11 108.59(13) . . ?
C10 C8 C9 108.59(14) . . ?
C11 C8 C9 106.57(14) . . ?
C11 C8 C10 108.05(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C12 C9 C8 110.93(14) . . ?
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C14 C10 C8 110.81(14) . . ?
C14 C10 H10A 109.5 . . ?
C14 C10 H10B 109.5 . . ?
C8 C11 H11A 109.1 . . ?
C8 C11 H11B 109.1 . . ?
C8 C11 C16 112.52(15) . . ?
H11A C11 H11B 107.8 . . ?
C16 C11 H11A 109.1 . . ?
C16 C11 H11B 109.1 . . ?
C9 C12 H12 109.3 . . ?
C13 C12 C9 109.78(16) . . ?
C13 C12 H12 109.3 . . ?
C13 C12 C17 109.55(16) . . ?
C17 C12 C9 109.67(17) . . ?
C17 C12 H12 109.3 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C12 C13 C14 109.49(16) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C10 C14 H14 109.5 . . ?
C13 C14 C10 109.35(14) . . ?
C13 C14 H14 109.5 . . ?
C15 C14 C10 109.54(15) . . ?
C15 C14 C13 109.48(16) . . ?
C15 C14 H14 109.5 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
C14 C15 C16 109.90(15) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C11 C16 H16 109.9 . . ?
C11 C16 C17 109.01(15) . . ?
C15 C16 C11 108.85(15) . . ?
C15 C16 H16 109.9 . . ?
C15 C16 C17 109.33(17) . . ?
C17 C16 H16 109.9 . . ?
C12 C17 C16 108.87(16) . . ?
C12 C17 H17A 109.9 . . ?
C12 C17 H17B 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 P2 107.01(11) . . ?
C20 C18 P2 111.60(12) . . ?
C20 C18 C19 105.73(15) . . ?
C21 C18 P2 112.59(13) . . ?
C21 C18 C19 109.48(15) . . ?
C21 C18 C20 110.13(15) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P2 114.22(12) . . ?
C24 C22 P2 107.31(11) . . ?
C24 C22 C23 108.49(15) . . ?
C24 C22 C25 107.24(15) . . ?
C25 C22 P2 112.49(13) . . ?
C25 C22 C23 106.84(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C26 H26A 110.1 . . ?
P1 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
C27 C26 P1 107.96(11) . . ?
C27 C26 H26A 110.1 . . ?
C27 C26 H26B 110.1 . . ?
P2 C27 H27A 109.4 . . ?
P2 C27 H27B 109.4 . . ?
C26 C27 P2 111.23(11) . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 P1 114.31(12) . . ?
C30 C28 P1 108.06(11) . . ?
C30 C28 C29 107.42(14) . . ?
C30 C28 C31 107.36(14) . . ?
C31 C28 P1 110.13(11) . . ?
C31 C28 C29 109.29(14) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 P1 107.04(11) . . ?
C33 C32 C34 108.29(15) . . ?
C34 C32 P1 113.49(12) . . ?
C35 C32 P1 110.31(11) . . ?
C35 C32 C33 107.00(15) . . ?
C35 C32 C34 110.42(15) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 C26 C27 31.68(12) . . . . ?
Ni1 P1 C28 C29 -156.07(11) . . . . ?
Ni1 P1 C28 C30 -36.54(13) . . . . ?
Ni1 P1 C28 C31 80.45(12) . . . . ?
Ni1 P1 C32 C33 62.24(13) . . . . ?
Ni1 P1 C32 C34 -178.35(11) . . . . ?
Ni1 P1 C32 C35 -53.84(13) . . . . ?
Ni1 P2 C18 C19 43.09(13) . . . . ?
Ni1 P2 C18 C20 -72.12(13) . . . . ?
Ni1 P2 C18 C21 163.43(11) . . . . ?
Ni1 P2 C27 C26 45.87(12) . . . . ?
Ni1 O1 C1 N1 10.20(11) . . . . ?
Ni1 O1 C1 C2 -111.41(12) . . . . ?
Ni1 N1 C1 O1 -9.63(11) . . . . ?
Ni1 N1 C1 C2 111.90(12) . . . . ?
Ni1 N1 C8 C9 163.57(11) . . . . ?
Ni1 N1 C8 C10 40.78(17) . . . . ?
Ni1 N1 C8 C11 -79.85(14) . . . . ?
P1 Ni1 O1 C1 173.25(8) . . . . ?
P1 C26 C27 P2 -51.02(14) . . . . ?
P2 Ni1 O1 C1 81.15(17) . . . . ?
O1 C1 C2 C3 163.33(16) . . . . ?
O1 C1 C2 C7 -19.5(2) . . . . ?
N1 Ni1 O1 C1 -7.76(9) . . . . ?
N1 C1 C2 C3 46.2(2) . . . . ?
N1 C1 C2 C7 -136.65(17) . . . . ?
N1 C8 C9 C12 176.77(15) . . . . ?
N1 C8 C10 C14 -178.35(14) . . . . ?
N1 C8 C11 C16 -178.16(13) . . . . ?
C1 N1 C8 C9 65.84(17) . . . . ?
C1 N1 C8 C10 -56.95(17) . . . . ?
C1 N1 C8 C11 -177.59(13) . . . . ?
C1 C2 C3 C4 178.04(17) . . . . ?
C1 C2 C7 C6 -179.45(17) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C3 C2 C7 C6 -2.2(3) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C5 C6 C7 C2 1.7(3) . . . . ?
C7 C2 C3 C4 0.8(3) . . . . ?
C8 N1 C1 O1 107.11(14) . . . . ?
C8 N1 C1 C2 -131.36(14) . . . . ?
C8 C9 C12 C13 59.1(2) . . . . ?
C8 C9 C12 C17 -61.3(2) . . . . ?
C8 C10 C14 C13 -60.04(19) . . . . ?
C8 C10 C14 C15 59.94(18) . . . . ?
C8 C11 C16 C15 -58.8(2) . . . . ?
C8 C11 C16 C17 60.3(2) . . . . ?
C9 C8 C10 C14 57.81(18) . . . . ?
C9 C8 C11 C16 -59.07(18) . . . . ?
C9 C12 C13 C14 -60.0(2) . . . . ?
C9 C12 C17 C16 59.9(2) . . . . ?
C10 C8 C9 C12 -57.22(19) . . . . ?
C10 C8 C11 C16 57.46(18) . . . . ?
C10 C14 C15 C16 -60.34(19) . . . . ?
C11 C8 C9 C12 58.96(19) . . . . ?
C11 C8 C10 C14 -57.41(17) . . . . ?
C11 C16 C17 C12 -58.6(2) . . . . ?
C12 C13 C14 C10 60.4(2) . . . . ?
C12 C13 C14 C15 -59.57(19) . . . . ?
C13 C12 C17 C16 -60.6(2) . . . . ?
C13 C14 C15 C16 59.55(19) . . . . ?
C14 C15 C16 C11 58.9(2) . . . . ?
C14 C15 C16 C17 -60.03(19) . . . . ?
C15 C16 C17 C12 60.2(2) . . . . ?
C17 C12 C13 C14 60.4(2) . . . . ?
C18 P2 C27 C26 158.30(12) . . . . ?
C22 P2 C18 C19 -171.68(12) . . . . ?
C22 P2 C18 C20 73.11(14) . . . . ?
C22 P2 C18 C21 -51.34(15) . . . . ?
C22 P2 C27 C26 -88.14(13) . . . . ?
C26 P1 C28 C29 -38.76(14) . . . . ?
C26 P1 C28 C30 80.77(13) . . . . ?
C26 P1 C28 C31 -162.25(12) . . . . ?
C26 P1 C32 C33 -55.67(14) . . . . ?
C26 P1 C32 C34 63.74(15) . . . . ?
C26 P1 C32 C35 -171.75(12) . . . . ?
C27 P2 C18 C19 -63.90(13) . . . . ?
C27 P2 C18 C20 -179.12(13) . . . . ?
C27 P2 C18 C21 56.43(14) . . . . ?
C28 P1 C26 C27 -90.24(12) . . . . ?
C28 P1 C32 C33 -168.56(12) . . . . ?
C28 P1 C32 C34 -49.14(15) . . . . ?
C28 P1 C32 C35 75.36(13) . . . . ?
C32 P1 C26 C27 153.66(11) . . . . ?
C32 P1 C28 C29 75.07(14) . . . . ?
C32 P1 C28 C30 -165.40(12) . . . . ?
C32 P1 C28 C31 -48.42(14) . . . . ?

# start Validation Reply Form
_vrf_PLAT094_mo_jl271_0m         
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.41 Report
RESPONSE: The largest residual electron density peaks are all clustered around
the metal centre.  I suspect these are due to Fourier truncation effects.
;
# end Validation Reply Form
_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_jl109
_database_code_depnum_ccdc_archive 'CCDC 1537040'
_audit_update_record             
;
2017-03-09 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;
_audit_creation_date             2014-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H46 Ni O P2'
_chemical_formula_sum            'C25 H46 Ni O P2'
_chemical_formula_weight         483.27
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.728(3)
_cell_length_b                   20.763(4)
_cell_length_c                   16.376(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.899(4)
_cell_angle_gamma                90
_cell_volume                     5309.3(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0620 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.8920.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81498
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.167
_diffrn_reflns_theta_min         1.304
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12557
_reflns_number_total             15653
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XT (Sheldrick, 2008)'
_refine_diff_density_max         1.944
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         15653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+2.4936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0863
_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.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C41(H41A,H41B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.17378(2) 0.25050(2) 0.51846(2) 0.00949(4) Uani 1 1 d . . . . .
P1 P 0.19142(2) 0.20353(2) 0.40453(2) 0.00978(7) Uani 1 1 d . . . . .
P2 P 0.13246(2) 0.34059(2) 0.45761(2) 0.01115(7) Uani 1 1 d . . . . .
O1 O 0.18525(7) 0.26332(5) 0.63120(6) 0.0165(2) Uani 1 1 d . . . . .
C1 C 0.19920(9) 0.20082(7) 0.61934(8) 0.0154(3) Uani 1 1 d . . . . .
C2 C 0.13336(9) 0.15391(7) 0.63707(8) 0.0147(3) Uani 1 1 d . . . . .
C3 C 0.04978(9) 0.17375(7) 0.64368(8) 0.0168(3) Uani 1 1 d . . . . .
H3 H 0.0352 0.2180 0.6368 0.020 Uiso 1 1 calc R . . . .
C4 C -0.01242(10) 0.12988(8) 0.66020(9) 0.0232(3) Uani 1 1 d . . . . .
H4 H -0.0691 0.1442 0.6645 0.028 Uiso 1 1 calc R . . . .
C5 C 0.00782(12) 0.06529(9) 0.67036(10) 0.0283(4) Uani 1 1 d . . . . .
H5 H -0.0349 0.0352 0.6814 0.034 Uiso 1 1 calc R . . . .
C6 C 0.09031(13) 0.04473(8) 0.66434(10) 0.0284(4) Uani 1 1 d . . . . .
H6 H 0.1044 0.0004 0.6713 0.034 Uiso 1 1 calc R . . . .
C7 C 0.15288(11) 0.08874(8) 0.64805(9) 0.0211(3) Uani 1 1 d . . . . .
H7 H 0.2096 0.0742 0.6444 0.025 Uiso 1 1 calc R . . . .
C8 C 0.20909(9) 0.41014(7) 0.47840(9) 0.0164(3) Uani 1 1 d . . . . .
C9 C 0.28828(10) 0.39368(8) 0.43613(10) 0.0238(3) Uani 1 1 d . . . . .
H9A H 0.3100 0.3512 0.4545 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.3328 0.4262 0.4505 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.2727 0.3931 0.3764 0.036 Uiso 1 1 calc GR . . . .
C10 C 0.23788(10) 0.41400(8) 0.57127(9) 0.0215(3) Uani 1 1 d . . . . .
H10A H 0.1902 0.4293 0.5995 0.032 Uiso 1 1 calc GR . . . .
H10B H 0.2861 0.4440 0.5815 0.032 Uiso 1 1 calc GR . . . .
H10C H 0.2557 0.3712 0.5920 0.032 Uiso 1 1 calc GR . . . .
C11 C 0.17634(12) 0.47587(8) 0.44654(11) 0.0268(3) Uani 1 1 d . . . . .
H11A H 0.1555 0.4726 0.3878 0.040 Uiso 1 1 calc GR . . . .
H11B H 0.2230 0.5073 0.4545 0.040 Uiso 1 1 calc GR . . . .
H11C H 0.1295 0.4898 0.4769 0.040 Uiso 1 1 calc GR . . . .
C12 C 0.02110(9) 0.36739(7) 0.47327(9) 0.0168(3) Uani 1 1 d . . . . .
C13 C 0.02332(10) 0.39264(8) 0.56158(9) 0.0222(3) Uani 1 1 d . . . . .
H13A H 0.0524 0.3612 0.6000 0.033 Uiso 1 1 calc GR . . . .
H13B H -0.0353 0.3992 0.5744 0.033 Uiso 1 1 calc GR . . . .
H13C H 0.0544 0.4337 0.5668 0.033 Uiso 1 1 calc GR . . . .
C14 C -0.01963(11) 0.41673(9) 0.41077(11) 0.0279(4) Uani 1 1 d . . . . .
H14A H 0.0114 0.4576 0.4183 0.042 Uiso 1 1 calc GR . . . .
H14B H -0.0797 0.4234 0.4192 0.042 Uiso 1 1 calc GR . . . .
H14C H -0.0167 0.4007 0.3549 0.042 Uiso 1 1 calc GR . . . .
C15 C -0.03565(9) 0.30696(8) 0.46563(10) 0.0227(3) Uani 1 1 d . . . . .
H15A H -0.0428 0.2921 0.4084 0.034 Uiso 1 1 calc GR . . . .
H15B H -0.0918 0.3173 0.4825 0.034 Uiso 1 1 calc GR . . . .
H15C H -0.0085 0.2729 0.5012 0.034 Uiso 1 1 calc GR . . . .
C16 C 0.12496(9) 0.32407(7) 0.34620(8) 0.0149(3) Uani 1 1 d . . . . .
H16A H 0.0651 0.3127 0.3254 0.018 Uiso 1 1 calc R . . . .
H16B H 0.1401 0.3635 0.3173 0.018 Uiso 1 1 calc R . . . .
C17 C 0.18474(9) 0.26881(7) 0.32675(8) 0.0140(3) Uani 1 1 d . . . . .
H17A H 0.2428 0.2863 0.3238 0.017 Uiso 1 1 calc R . . . .
H17B H 0.1638 0.2506 0.2722 0.017 Uiso 1 1 calc R . . . .
C18 C 0.11142(9) 0.14098(7) 0.36057(8) 0.0137(3) Uani 1 1 d . . . . .
C19 C 0.02712(9) 0.17611(8) 0.33311(10) 0.0221(3) Uani 1 1 d . . . . .
H19A H 0.0100 0.2010 0.3793 0.033 Uiso 1 1 calc GR . . . .
H19B H -0.0175 0.1445 0.3149 0.033 Uiso 1 1 calc GR . . . .
H19C H 0.0350 0.2053 0.2876 0.033 Uiso 1 1 calc GR . . . .
C20 C 0.13648(10) 0.10425(8) 0.28581(9) 0.0201(3) Uani 1 1 d . . . . .
H20A H 0.1517 0.1350 0.2446 0.030 Uiso 1 1 calc GR . . . .
H20B H 0.0881 0.0778 0.2621 0.030 Uiso 1 1 calc GR . . . .
H20C H 0.1857 0.0764 0.3030 0.030 Uiso 1 1 calc GR . . . .
C21 C 0.09430(10) 0.09427(8) 0.42908(9) 0.0200(3) Uani 1 1 d . . . . .
H21A H 0.1468 0.0704 0.4477 0.030 Uiso 1 1 calc GR . . . .
H21B H 0.0491 0.0640 0.4081 0.030 Uiso 1 1 calc GR . . . .
H21C H 0.0761 0.1185 0.4753 0.030 Uiso 1 1 calc GR . . . .
C22 C 0.30322(9) 0.17098(7) 0.40115(8) 0.0150(3) Uani 1 1 d . . . . .
C23 C 0.33031(9) 0.16290(8) 0.31432(9) 0.0196(3) Uani 1 1 d . . . . .
H23A H 0.3011 0.1254 0.2875 0.029 Uiso 1 1 calc GR . . . .
H23B H 0.3924 0.1565 0.3185 0.029 Uiso 1 1 calc GR . . . .
H23C H 0.3146 0.2016 0.2818 0.029 Uiso 1 1 calc GR . . . .
C24 C 0.31378(10) 0.10709(8) 0.44791(9) 0.0215(3) Uani 1 1 d . . . . .
H24A H 0.2947 0.1123 0.5023 0.032 Uiso 1 1 calc GR . . . .
H24B H 0.3742 0.0943 0.4542 0.032 Uiso 1 1 calc GR . . . .
H24C H 0.2792 0.0738 0.4171 0.032 Uiso 1 1 calc GR . . . .
C25 C 0.36407(9) 0.21984(8) 0.44787(10) 0.0213(3) Uani 1 1 d . . . . .
H25A H 0.3636 0.2599 0.4162 0.032 Uiso 1 1 calc GR . . . .
H25B H 0.4223 0.2022 0.4555 0.032 Uiso 1 1 calc GR . . . .
H25C H 0.3452 0.2286 0.5017 0.032 Uiso 1 1 calc GR . . . .
Ni2 Ni 0.61222(2) 0.25258(2) 0.79289(2) 0.01169(4) Uani 1 1 d . . . . .
P3 P 0.63449(2) 0.30021(2) 0.68041(2) 0.01214(7) Uani 1 1 d . . . . .
P4 P 0.59388(2) 0.15819(2) 0.73263(2) 0.01082(7) Uani 1 1 d . . . . .
O2 O 0.59689(7) 0.24405(5) 0.90306(6) 0.0196(2) Uani 1 1 d . . . . .
C26 C 0.60433(9) 0.30691(7) 0.88896(8) 0.0163(3) Uani 1 1 d . . . . .
C27 C 0.68175(9) 0.34297(7) 0.92258(8) 0.0142(3) Uani 1 1 d . . . . .
C28 C 0.67814(10) 0.40988(8) 0.93102(9) 0.0196(3) Uani 1 1 d . . . . .
H28 H 0.6253 0.4316 0.9166 0.024 Uiso 1 1 calc R . . . .
C29 C 0.75037(11) 0.44510(8) 0.96013(10) 0.0250(3) Uani 1 1 d . . . . .
H29 H 0.7466 0.4906 0.9650 0.030 Uiso 1 1 calc R . . . .
C30 C 0.82793(11) 0.41456(9) 0.98214(10) 0.0269(4) Uani 1 1 d . . . . .
H30 H 0.8775 0.4388 1.0016 0.032 Uiso 1 1 calc R . . . .
C31 C 0.83231(10) 0.34791(9) 0.97539(10) 0.0244(3) Uani 1 1 d . . . . .
H31 H 0.8851 0.3265 0.9910 0.029 Uiso 1 1 calc R . . . .
C32 C 0.76023(10) 0.31240(8) 0.94606(9) 0.0185(3) Uani 1 1 d . . . . .
H32 H 0.7642 0.2669 0.9419 0.022 Uiso 1 1 calc R . . . .
C33 C 0.74177(10) 0.33968(8) 0.67671(9) 0.0225(3) Uani 1 1 d . . . . .
C34 C 0.80819(11) 0.29621(11) 0.72528(12) 0.0352(4) Uani 1 1 d . . . . .
H34A H 0.7910 0.2878 0.7799 0.053 Uiso 1 1 calc GR . . . .
H34B H 0.8641 0.3176 0.7312 0.053 Uiso 1 1 calc GR . . . .
H34C H 0.8120 0.2554 0.6959 0.053 Uiso 1 1 calc GR . . . .
C35 C 0.76707(13) 0.34784(9) 0.58925(11) 0.0321(4) Uani 1 1 d . . . . .
H35A H 0.7676 0.3056 0.5626 0.048 Uiso 1 1 calc GR . . . .
H35B H 0.8242 0.3672 0.5924 0.048 Uiso 1 1 calc GR . . . .
H35C H 0.7255 0.3759 0.5572 0.048 Uiso 1 1 calc GR . . . .
C36 C 0.74500(13) 0.40554(9) 0.71974(11) 0.0329(4) Uani 1 1 d . . . . .
H36A H 0.7076 0.4359 0.6866 0.049 Uiso 1 1 calc GR . . . .
H36B H 0.8039 0.4218 0.7260 0.049 Uiso 1 1 calc GR . . . .
H36C H 0.7255 0.4010 0.7741 0.049 Uiso 1 1 calc GR . . . .
C37 C 0.54790(11) 0.35722(8) 0.63584(9) 0.0210(3) Uani 1 1 d . . . . .
C38 C 0.52823(12) 0.40592(8) 0.70141(10) 0.0268(3) Uani 1 1 d . . . . .
H38A H 0.5176 0.3829 0.7515 0.040 Uiso 1 1 calc GR . . . .
H38B H 0.4774 0.4310 0.6808 0.040 Uiso 1 1 calc GR . . . .
H38C H 0.5772 0.4350 0.7140 0.040 Uiso 1 1 calc GR . . . .
C39 C 0.46757(12) 0.31629(9) 0.61446(13) 0.0372(5) Uani 1 1 d . . . . .
H39A H 0.4771 0.2856 0.5710 0.056 Uiso 1 1 calc GR . . . .
H39B H 0.4191 0.3443 0.5952 0.056 Uiso 1 1 calc GR . . . .
H39C H 0.4550 0.2927 0.6634 0.056 Uiso 1 1 calc GR . . . .
C40 C 0.56536(15) 0.39326(10) 0.55790(11) 0.0375(5) Uani 1 1 d . . . . .
H40A H 0.6122 0.4240 0.5715 0.056 Uiso 1 1 calc GR . . . .
H40B H 0.5136 0.4164 0.5351 0.056 Uiso 1 1 calc GR . . . .
H40C H 0.5815 0.3624 0.5172 0.056 Uiso 1 1 calc GR . . . .
C41 C 0.63632(10) 0.23548(7) 0.60277(8) 0.0166(3) Uani 1 1 d . . . . .
H41A H 0.6129 0.2526 0.5483 0.020 Uiso 1 1 calc R . . . .
H41B H 0.6965 0.2228 0.5996 0.020 Uiso 1 1 calc R . . . .
C42 C 0.58521(10) 0.17550(7) 0.62114(8) 0.0166(3) Uani 1 1 d . . . . .
H42A H 0.6066 0.1380 0.5923 0.020 Uiso 1 1 calc R . . . .
H42B H 0.5242 0.1820 0.5997 0.020 Uiso 1 1 calc R . . . .
C43 C 0.48783(9) 0.11987(7) 0.74609(9) 0.0153(3) Uani 1 1 d . . . . .
C44 C 0.42248(10) 0.17498(9) 0.74167(11) 0.0249(3) Uani 1 1 d . . . . .
H44A H 0.4429 0.2084 0.7815 0.037 Uiso 1 1 calc GR . . . .
H44B H 0.3673 0.1584 0.7546 0.037 Uiso 1 1 calc GR . . . .
H44C H 0.4155 0.1933 0.6861 0.037 Uiso 1 1 calc GR . . . .
C45 C 0.49214(10) 0.09062(8) 0.83229(9) 0.0211(3) Uani 1 1 d . . . . .
H45A H 0.5304 0.0532 0.8362 0.032 Uiso 1 1 calc GR . . . .
H45B H 0.4347 0.0771 0.8426 0.032 Uiso 1 1 calc GR . . . .
H45C H 0.5141 0.1228 0.8732 0.032 Uiso 1 1 calc GR . . . .
C46 C 0.45530(11) 0.06981(9) 0.68052(10) 0.0260(3) Uani 1 1 d . . . . .
H46A H 0.4536 0.0891 0.6257 0.039 Uiso 1 1 calc GR . . . .
H46B H 0.3976 0.0558 0.6894 0.039 Uiso 1 1 calc GR . . . .
H46C H 0.4939 0.0326 0.6846 0.039 Uiso 1 1 calc GR . . . .
C47 C 0.68169(10) 0.09664(8) 0.75540(10) 0.0227(3) Uani 1 1 d . . . . .
C48 C 0.75877(11) 0.11992(10) 0.71457(14) 0.0399(5) Uani 1 1 d . . . . .
H48A H 0.7437 0.1207 0.6547 0.060 Uiso 1 1 calc GR . . . .
H48B H 0.8071 0.0906 0.7287 0.060 Uiso 1 1 calc GR . . . .
H48C H 0.7748 0.1634 0.7341 0.060 Uiso 1 1 calc GR . . . .
C49 C 0.70850(11) 0.09587(9) 0.84882(12) 0.0327(4) Uani 1 1 d . . . . .
H49A H 0.7233 0.1397 0.8679 0.049 Uiso 1 1 calc GR . . . .
H49B H 0.7583 0.0677 0.8615 0.049 Uiso 1 1 calc GR . . . .
H49C H 0.6610 0.0798 0.8767 0.049 Uiso 1 1 calc GR . . . .
C50 C 0.66000(13) 0.02843(9) 0.72451(13) 0.0342(4) Uani 1 1 d . . . . .
H50A H 0.6147 0.0106 0.7539 0.051 Uiso 1 1 calc GR . . . .
H50B H 0.7111 0.0012 0.7343 0.051 Uiso 1 1 calc GR . . . .
H50C H 0.6403 0.0297 0.6654 0.051 Uiso 1 1 calc GR . . . .
H1 H 0.2587(11) 0.1856(8) 0.6292(10) 0.016(4) Uiso 1 1 d . . . . .
H26 H 0.5519(12) 0.3346(9) 0.8842(11) 0.025(5) Uiso 1 1 d . . . . .


_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 2.1525(5) . ?
Ni1 P2 2.1814(5) . ?
Ni1 O1 1.8527(10) . ?
Ni1 C1 1.9480(14) . ?
P1 C17 1.8543(14) . ?
P1 C18 1.8898(14) . ?
P1 C22 1.8908(14) . ?
P2 C8 1.8857(15) . ?
P2 C12 1.8844(15) . ?
P2 C16 1.8462(14) . ?
O1 C1 1.3341(18) . ?
C1 C2 1.476(2) . ?
C1 H1 0.982(17) . ?
C2 C3 1.394(2) . ?
C2 C7 1.395(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.534(2) . ?
C8 C10 1.536(2) . ?
C8 C11 1.528(2) . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.535(2) . ?
C12 C14 1.533(2) . ?
C12 C15 1.536(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.541(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.533(2) . ?
C18 C20 1.533(2) . ?
C18 C21 1.531(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.542(2) . ?
C22 C24 1.531(2) . ?
C22 C25 1.534(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Ni2 P3 2.1562(5) . ?
Ni2 P4 2.1976(5) . ?
Ni2 O2 1.8572(11) . ?
Ni2 C26 1.9519(14) . ?
P3 C33 1.8833(16) . ?
P3 C37 1.8842(16) . ?
P3 C41 1.8528(14) . ?
P4 C42 1.8497(14) . ?
P4 C43 1.8847(14) . ?
P4 C47 1.8857(16) . ?
O2 C26 1.3332(18) . ?
C26 C27 1.478(2) . ?
C26 H26 1.000(19) . ?
C27 C28 1.398(2) . ?
C27 C32 1.400(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.529(3) . ?
C33 C35 1.541(2) . ?
C33 C36 1.536(2) . ?
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 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.533(2) . ?
C37 C39 1.528(2) . ?
C37 C40 1.533(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.532(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.534(2) . ?
C43 C45 1.531(2) . ?
C43 C46 1.537(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.531(2) . ?
C47 C49 1.537(2) . ?
C47 C50 1.529(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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 93.147(18) . . ?
O1 Ni1 P1 157.16(4) . . ?
O1 Ni1 P2 108.67(4) . . ?
O1 Ni1 C1 41.00(5) . . ?
C1 Ni1 P1 117.42(5) . . ?
C1 Ni1 P2 149.43(4) . . ?
C17 P1 Ni1 105.17(5) . . ?
C17 P1 C18 105.09(6) . . ?
C17 P1 C22 102.55(6) . . ?
C18 P1 Ni1 119.49(4) . . ?
C18 P1 C22 108.79(6) . . ?
C22 P1 Ni1 113.86(4) . . ?
C8 P2 Ni1 115.17(5) . . ?
C12 P2 Ni1 114.95(5) . . ?
C12 P2 C8 109.49(7) . . ?
C16 P2 Ni1 105.80(5) . . ?
C16 P2 C8 106.52(7) . . ?
C16 P2 C12 103.84(6) . . ?
C1 O1 Ni1 73.34(7) . . ?
Ni1 C1 H1 113.8(10) . . ?
O1 C1 Ni1 65.66(7) . . ?
O1 C1 C2 118.80(13) . . ?
O1 C1 H1 117.3(10) . . ?
C2 C1 Ni1 116.03(10) . . ?
C2 C1 H1 115.6(10) . . ?
C3 C2 C1 120.72(13) . . ?
C3 C2 C7 118.15(14) . . ?
C7 C2 C1 121.14(14) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.99(15) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.16(16) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.72(16) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.18(16) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.80(16) . . ?
C6 C7 H7 119.6 . . ?
C9 C8 P2 106.48(10) . . ?
C9 C8 C10 107.43(13) . . ?
C10 C8 P2 108.95(10) . . ?
C11 C8 P2 116.12(11) . . ?
C11 C8 C9 107.67(13) . . ?
C11 C8 C10 109.80(13) . . ?
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 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P2 108.23(10) . . ?
C13 C12 C15 107.64(12) . . ?
C14 C12 P2 115.29(11) . . ?
C14 C12 C13 111.18(13) . . ?
C14 C12 C15 107.42(13) . . ?
C15 C12 P2 106.75(10) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C16 H16A 109.2 . . ?
P2 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 P2 111.99(9) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
P1 C17 H17A 109.0 . . ?
P1 C17 H17B 109.0 . . ?
C16 C17 P1 112.83(9) . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 P1 107.31(10) . . ?
C19 C18 C20 107.38(12) . . ?
C20 C18 P1 115.01(10) . . ?
C21 C18 P1 108.90(9) . . ?
C21 C18 C19 107.12(12) . . ?
C21 C18 C20 110.78(12) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P1 115.27(10) . . ?
C24 C22 P1 109.90(10) . . ?
C24 C22 C23 109.98(12) . . ?
C24 C22 C25 107.45(12) . . ?
C25 C22 P1 105.99(10) . . ?
C25 C22 C23 107.87(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P3 Ni2 P4 92.945(19) . . ?
O2 Ni2 P3 157.98(4) . . ?
O2 Ni2 P4 109.02(4) . . ?
O2 Ni2 C26 40.88(5) . . ?
C26 Ni2 P3 117.13(5) . . ?
C26 Ni2 P4 149.29(5) . . ?
C33 P3 Ni2 117.73(5) . . ?
C33 P3 C37 108.83(8) . . ?
C37 P3 Ni2 115.78(5) . . ?
C41 P3 Ni2 105.73(5) . . ?
C41 P3 C33 101.88(7) . . ?
C41 P3 C37 105.07(7) . . ?
C42 P4 Ni2 105.08(5) . . ?
C42 P4 C43 103.66(6) . . ?
C42 P4 C47 107.00(7) . . ?
C43 P4 Ni2 113.21(5) . . ?
C43 P4 C47 109.16(7) . . ?
C47 P4 Ni2 117.52(6) . . ?
C26 O2 Ni2 73.38(7) . . ?
Ni2 C26 H26 113.6(11) . . ?
O2 C26 Ni2 65.74(7) . . ?
O2 C26 C27 121.12(13) . . ?
O2 C26 H26 119.2(11) . . ?
C27 C26 Ni2 117.63(10) . . ?
C27 C26 H26 111.9(11) . . ?
C28 C27 C26 119.92(13) . . ?
C28 C27 C32 117.92(13) . . ?
C32 C27 C26 122.16(13) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.12(15) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.54(15) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.07(15) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.63(15) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.70(15) . . ?
C31 C32 H32 119.7 . . ?
C34 C33 P3 106.56(11) . . ?
C34 C33 C35 108.16(15) . . ?
C34 C33 C36 107.69(15) . . ?
C35 C33 P3 114.21(11) . . ?
C36 C33 P3 110.67(11) . . ?
C36 C33 C35 109.29(14) . . ?
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 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 P3 109.89(11) . . ?
C39 C37 P3 106.18(11) . . ?
C39 C37 C38 107.25(15) . . ?
C39 C37 C40 107.85(15) . . ?
C40 C37 P3 115.84(13) . . ?
C40 C37 C38 109.44(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
P3 C41 H41A 108.8 . . ?
P3 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 P3 113.78(10) . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
P4 C42 H42A 109.2 . . ?
P4 C42 H42B 109.2 . . ?
C41 C42 P4 111.94(9) . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 P4 106.08(10) . . ?
C44 C43 C46 107.85(13) . . ?
C45 C43 P4 109.49(10) . . ?
C45 C43 C44 107.13(12) . . ?
C45 C43 C46 110.49(13) . . ?
C46 C43 P4 115.38(10) . . ?
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 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 P4 107.41(11) . . ?
C48 C47 C49 107.51(15) . . ?
C49 C47 P4 108.11(12) . . ?
C50 C47 P4 115.69(12) . . ?
C50 C47 C48 107.74(15) . . ?
C50 C47 C49 110.08(15) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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 C17 C16 -30.87(11) . . . . ?
Ni1 P1 C18 C19 68.47(10) . . . . ?
Ni1 P1 C18 C20 -172.15(9) . . . . ?
Ni1 P1 C18 C21 -47.16(11) . . . . ?
Ni1 P1 C22 C23 -155.86(9) . . . . ?
Ni1 P1 C22 C24 79.20(10) . . . . ?
Ni1 P1 C22 C25 -36.63(11) . . . . ?
Ni1 P2 C8 C9 68.43(11) . . . . ?
Ni1 P2 C8 C10 -47.16(11) . . . . ?
Ni1 P2 C8 C11 -171.72(9) . . . . ?
Ni1 P2 C12 C13 73.73(11) . . . . ?
Ni1 P2 C12 C14 -161.08(10) . . . . ?
Ni1 P2 C12 C15 -41.88(11) . . . . ?
Ni1 P2 C16 C17 -26.01(11) . . . . ?
Ni1 O1 C1 C2 -107.52(12) . . . . ?
Ni1 C1 C2 C3 -57.58(16) . . . . ?
Ni1 C1 C2 C7 122.73(13) . . . . ?
P1 Ni1 O1 C1 -22.63(14) . . . . ?
P2 Ni1 O1 C1 175.25(7) . . . . ?
P2 C16 C17 P1 37.28(13) . . . . ?
O1 C1 C2 C3 17.66(19) . . . . ?
O1 C1 C2 C7 -162.03(12) . . . . ?
C1 C2 C3 C4 179.90(13) . . . . ?
C1 C2 C7 C6 -179.67(13) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C3 C2 C7 C6 0.6(2) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
C5 C6 C7 C2 -0.4(2) . . . . ?
C7 C2 C3 C4 -0.4(2) . . . . ?
C8 P2 C12 C13 -57.74(12) . . . . ?
C8 P2 C12 C14 67.45(13) . . . . ?
C8 P2 C12 C15 -173.35(10) . . . . ?
C8 P2 C16 C17 97.01(11) . . . . ?
C12 P2 C8 C9 -160.22(10) . . . . ?
C12 P2 C8 C10 84.19(11) . . . . ?
C12 P2 C8 C11 -40.37(13) . . . . ?
C12 P2 C16 C17 -147.43(11) . . . . ?
C16 P2 C8 C9 -48.52(12) . . . . ?
C16 P2 C8 C10 -164.11(10) . . . . ?
C16 P2 C8 C11 71.33(12) . . . . ?
C16 P2 C12 C13 -171.19(11) . . . . ?
C16 P2 C12 C14 -46.00(13) . . . . ?
C16 P2 C12 C15 73.20(11) . . . . ?
C17 P1 C18 C19 -49.17(11) . . . . ?
C17 P1 C18 C20 70.21(12) . . . . ?
C17 P1 C18 C21 -164.80(10) . . . . ?
C17 P1 C22 C23 -42.80(12) . . . . ?
C17 P1 C22 C24 -167.75(10) . . . . ?
C17 P1 C22 C25 76.43(11) . . . . ?
C18 P1 C17 C16 96.11(11) . . . . ?
C18 P1 C22 C23 68.15(12) . . . . ?
C18 P1 C22 C24 -56.79(11) . . . . ?
C18 P1 C22 C25 -172.62(10) . . . . ?
C22 P1 C17 C16 -150.20(10) . . . . ?
C22 P1 C18 C19 -158.42(10) . . . . ?
C22 P1 C18 C20 -39.03(12) . . . . ?
C22 P1 C18 C21 85.95(11) . . . . ?
Ni2 P3 C33 C34 37.10(13) . . . . ?
Ni2 P3 C33 C35 156.46(11) . . . . ?
Ni2 P3 C33 C36 -79.71(13) . . . . ?
Ni2 P3 C37 C38 52.88(13) . . . . ?
Ni2 P3 C37 C39 -62.80(13) . . . . ?
Ni2 P3 C37 C40 177.52(11) . . . . ?
Ni2 P3 C41 C42 25.79(12) . . . . ?
Ni2 P4 C42 C41 29.72(11) . . . . ?
Ni2 P4 C43 C44 37.34(11) . . . . ?
Ni2 P4 C43 C45 -77.96(11) . . . . ?
Ni2 P4 C43 C46 156.67(10) . . . . ?
Ni2 P4 C47 C48 -69.84(14) . . . . ?
Ni2 P4 C47 C49 45.89(12) . . . . ?
Ni2 P4 C47 C50 169.81(11) . . . . ?
Ni2 O2 C26 C27 -108.79(13) . . . . ?
Ni2 C26 C27 C28 124.06(13) . . . . ?
Ni2 C26 C27 C32 -55.32(17) . . . . ?
P3 Ni2 O2 C26 3.43(15) . . . . ?
P3 C41 C42 P4 -36.56(14) . . . . ?
P4 Ni2 O2 C26 -172.44(7) . . . . ?
O2 C26 C27 C28 -158.98(13) . . . . ?
O2 C26 C27 C32 21.6(2) . . . . ?
C26 C27 C28 C29 -178.10(13) . . . . ?
C26 C27 C32 C31 178.28(13) . . . . ?
C27 C28 C29 C30 -0.5(2) . . . . ?
C28 C27 C32 C31 -1.1(2) . . . . ?
C28 C29 C30 C31 -0.6(2) . . . . ?
C29 C30 C31 C32 0.8(2) . . . . ?
C30 C31 C32 C27 0.1(2) . . . . ?
C32 C27 C28 C29 1.3(2) . . . . ?
C33 P3 C37 C38 -82.42(13) . . . . ?
C33 P3 C37 C39 161.91(12) . . . . ?
C33 P3 C37 C40 42.22(15) . . . . ?
C33 P3 C41 C42 149.38(11) . . . . ?
C37 P3 C33 C34 171.41(11) . . . . ?
C37 P3 C33 C35 -69.23(14) . . . . ?
C37 P3 C33 C36 54.60(14) . . . . ?
C37 P3 C41 C42 -97.15(12) . . . . ?
C41 P3 C33 C34 -77.95(12) . . . . ?
C41 P3 C33 C35 41.41(14) . . . . ?
C41 P3 C33 C36 165.24(12) . . . . ?
C41 P3 C37 C38 169.10(11) . . . . ?
C41 P3 C37 C39 53.42(13) . . . . ?
C41 P3 C37 C40 -66.26(14) . . . . ?
C42 P4 C43 C44 -75.97(11) . . . . ?
C42 P4 C43 C45 168.74(10) . . . . ?
C42 P4 C43 C46 43.36(13) . . . . ?
C42 P4 C47 C48 47.93(15) . . . . ?
C42 P4 C47 C49 163.67(11) . . . . ?
C42 P4 C47 C50 -72.41(13) . . . . ?
C43 P4 C42 C41 148.78(11) . . . . ?
C43 P4 C47 C48 159.50(13) . . . . ?
C43 P4 C47 C49 -84.77(12) . . . . ?
C43 P4 C47 C50 39.16(14) . . . . ?
C47 P4 C42 C41 -95.92(12) . . . . ?
C47 P4 C43 C44 170.27(10) . . . . ?
C47 P4 C43 C45 54.98(12) . . . . ?
C47 P4 C43 C46 -70.39(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
