# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_170721d
_database_code_depnum_ccdc_archive 'CCDC 1822275'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H46 Cl N Ni O3 P2'
_chemical_formula_weight         792.92

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'
Cl Cl 0.3639 0.7018 '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)/n

loop_
_symmetry_equiv_pos_as_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                   17.4215(12)
_cell_length_b                   14.7742(9)
_cell_length_c                   19.0672(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.882(2)
_cell_angle_gamma                90.00
_cell_volume                     4907.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1897
_cell_measurement_theta_min      3.4090
_cell_measurement_theta_max      67.3150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6973
_exptl_absorpt_correction_T_max  0.8601
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16694
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_sigmaI/netI    0.1697
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         66.05
_reflns_number_total             8555
_reflns_number_gt                3139
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0020P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8555
_refine_ls_number_parameters     521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.45549(6) 0.82234(7) 0.19486(6) 0.0526(3) Uani 1 1 d . . .
P1 P 0.38428(10) 0.70467(12) 0.20437(9) 0.0501(5) Uani 1 1 d . . .
P2 P 0.41324(11) 0.77750(13) 0.03544(10) 0.0550(5) Uani 1 1 d . A .
Cl1 Cl 0.54311(11) 0.92975(13) 0.18679(10) 0.0843(7) Uani 1 1 d . . .
N1 N 0.3861(3) 0.8275(4) -0.0376(3) 0.0582(16) Uani 1 1 d . . .
O1 O 0.2948(3) 0.9092(3) 0.2228(2) 0.0623(13) Uani 1 1 d . . .
O2 O 0.1194(3) 0.6709(3) 0.2011(3) 0.0721(15) Uani 1 1 d . . .
O3 O 0.4282(2) 0.8403(3) 0.0965(2) 0.0572(12) Uani 1 1 d . . .
C1 C 0.3167(4) 0.7035(4) 0.2762(3) 0.0505(17) Uani 1 1 d . . .
C2 C 0.2441(4) 0.7457(4) 0.2721(3) 0.0489(17) Uani 1 1 d . . .
C3 C 0.1989(4) 0.7451(4) 0.3324(4) 0.062(2) Uani 1 1 d . . .
H3 H 0.1497 0.7693 0.3295 0.074 Uiso 1 1 calc R . .
C4 C 0.2242(4) 0.7104(5) 0.3961(4) 0.067(2) Uani 1 1 d . . .
H4 H 0.1937 0.7133 0.4357 0.080 Uiso 1 1 calc R . .
C5 C 0.2959(4) 0.6714(4) 0.3990(3) 0.060(2) Uani 1 1 d . . .
H5 H 0.3139 0.6467 0.4410 0.072 Uiso 1 1 calc R . .
C6 C 0.3417(4) 0.6683(4) 0.3404(3) 0.0532(18) Uani 1 1 d . . .
H6 H 0.3902 0.6421 0.3439 0.064 Uiso 1 1 calc R . .
C7 C 0.2102(4) 0.7874(4) 0.2074(3) 0.0493(17) Uani 1 1 d . . .
C8 C 0.2369(4) 0.8716(5) 0.1828(4) 0.0572(19) Uani 1 1 d . . .
C9 C 0.2040(4) 0.9139(5) 0.1252(4) 0.065(2) Uani 1 1 d . . .
H9 H 0.2212 0.9702 0.1103 0.078 Uiso 1 1 calc R . .
C10 C 0.1440(4) 0.8697(5) 0.0899(4) 0.073(2) Uani 1 1 d . . .
H10 H 0.1235 0.8955 0.0492 0.088 Uiso 1 1 calc R . .
C11 C 0.1144(4) 0.7898(5) 0.1134(4) 0.068(2) Uani 1 1 d . . .
H11 H 0.0734 0.7624 0.0899 0.082 Uiso 1 1 calc R . .
C12 C 0.1467(4) 0.7500(5) 0.1733(4) 0.058(2) Uani 1 1 d . . .
C13 C 0.3282(4) 0.9924(4) 0.1981(3) 0.075(2) Uani 1 1 d . . .
H13A H 0.3476 0.9835 0.1518 0.112 Uiso 1 1 calc R . .
H13B H 0.3694 1.0102 0.2291 0.112 Uiso 1 1 calc R . .
H13C H 0.2897 1.0390 0.1970 0.112 Uiso 1 1 calc R . .
C14 C 0.0501(4) 0.6328(5) 0.1713(4) 0.090(3) Uani 1 1 d . . .
H14A H 0.0085 0.6747 0.1768 0.136 Uiso 1 1 calc R . .
H14B H 0.0383 0.5772 0.1949 0.136 Uiso 1 1 calc R . .
H14C H 0.0573 0.6210 0.1224 0.136 Uiso 1 1 calc R . .
C15 C 0.3279(4) 0.6684(4) 0.1265(3) 0.0497(17) Uani 1 1 d . . .
C16 C 0.3377(4) 0.6977(4) 0.0580(3) 0.0517(18) Uani 1 1 d . . .
C17 C 0.2957(4) 0.6580(4) 0.0028(4) 0.066(2) Uani 1 1 d . . .
H17 H 0.3048 0.6754 -0.0432 0.080 Uiso 1 1 calc R . .
C18 C 0.2406(4) 0.5928(5) 0.0165(4) 0.074(2) Uani 1 1 d . . .
H18 H 0.2104 0.5697 -0.0199 0.089 Uiso 1 1 calc R . .
C19 C 0.2309(4) 0.5628(5) 0.0825(4) 0.072(2) Uani 1 1 d . . .
H19 H 0.1959 0.5167 0.0911 0.086 Uiso 1 1 calc R . .
C20 C 0.2728(4) 0.6002(4) 0.1376(4) 0.061(2) Uani 1 1 d . . .
H20 H 0.2644 0.5799 0.1830 0.073 Uiso 1 1 calc R . .
C21 C 0.4442(4) 0.6027(4) 0.2168(4) 0.0573(19) Uani 1 1 d . . .
C22 C 0.5200(4) 0.6106(5) 0.1995(4) 0.067(2) Uani 1 1 d . . .
H22 H 0.5394 0.6662 0.1853 0.080 Uiso 1 1 calc R . .
C23 C 0.5682(4) 0.5351(5) 0.2032(4) 0.086(3) Uani 1 1 d . . .
H23 H 0.6194 0.5405 0.1909 0.103 Uiso 1 1 calc R . .
C24 C 0.5406(5) 0.4530(5) 0.2249(4) 0.083(3) Uani 1 1 d . . .
H24 H 0.5727 0.4029 0.2276 0.100 Uiso 1 1 calc R . .
C25 C 0.4644(5) 0.4459(5) 0.2427(4) 0.079(3) Uani 1 1 d . . .
H25 H 0.4454 0.3906 0.2580 0.095 Uiso 1 1 calc R . .
C26 C 0.4160(4) 0.5197(5) 0.2380(4) 0.068(2) Uani 1 1 d . . .
H26 H 0.3645 0.5137 0.2491 0.082 Uiso 1 1 calc R . .
C27 C 0.4978(5) 0.7101(6) 0.0190(4) 0.066(2) Uani 1 1 d . . .
C28 C 0.562(11) 0.744(12) 0.056(9) 0.075(17) Uani 0.47(11) 1 d P A 1
H28 H 0.5573 0.7934 0.0861 0.090 Uiso 0.47(11) 1 calc PR A 1
C29 C 0.633(5) 0.702(6) 0.049(5) 0.078(14) Uani 0.47(11) 1 d P A 1
H29 H 0.6772 0.7287 0.0678 0.094 Uiso 0.47(11) 1 calc PR A 1
C30 C 0.639(6) 0.621(4) 0.013(4) 0.087(17) Uani 0.47(11) 1 d P A 1
H30 H 0.6854 0.5888 0.0131 0.105 Uiso 0.47(11) 1 calc PR A 1
C31 C 0.576(4) 0.588(5) -0.023(4) 0.09(2) Uani 0.47(11) 1 d P A 1
H31 H 0.5806 0.5386 -0.0525 0.105 Uiso 0.47(11) 1 calc PR A 1
C32 C 0.505(7) 0.629(11) -0.016(8) 0.07(2) Uani 0.47(11) 1 d P A 1
H32 H 0.4616 0.6018 -0.0353 0.088 Uiso 0.47(11) 1 calc PR A 1
C28' C 0.570(10) 0.728(10) 0.047(8) 0.08(2) Uani 0.53(11) 1 d P A 2
H28' H 0.5792 0.7804 0.0721 0.092 Uiso 0.53(11) 1 calc PR A 2
C29' C 0.629(4) 0.666(5) 0.036(3) 0.080(17) Uani 0.53(11) 1 d P A 2
H29' H 0.6748 0.6710 0.0608 0.096 Uiso 0.53(11) 1 calc PR A 2
C30' C 0.618(3) 0.596(6) -0.011(4) 0.087(18) Uani 0.53(11) 1 d P A 2
H30' H 0.6592 0.5585 -0.0213 0.104 Uiso 0.53(11) 1 calc PR A 2
C31' C 0.547(4) 0.579(6) -0.044(4) 0.086(14) Uani 0.53(11) 1 d P A 2
H31' H 0.5406 0.5316 -0.0753 0.103 Uiso 0.53(11) 1 calc PR A 2
C32' C 0.488(7) 0.638(10) -0.028(7) 0.075(15) Uani 0.53(11) 1 d P A 2
H32' H 0.4398 0.6283 -0.0482 0.090 Uiso 0.53(11) 1 calc PR A 2
C33 C 0.4368(4) 0.8556(5) -0.0963(4) 0.070(2) Uani 1 1 d . . .
H33 H 0.4113 0.9070 -0.1192 0.084 Uiso 1 1 calc R . .
C34 C 0.5160(4) 0.8898(5) -0.0718(4) 0.104(3) Uani 1 1 d . . .
H34A H 0.5097 0.9369 -0.0377 0.156 Uiso 1 1 calc R . .
H34B H 0.5432 0.9132 -0.1113 0.156 Uiso 1 1 calc R . .
H34C H 0.5446 0.8407 -0.0512 0.156 Uiso 1 1 calc R . .
C35 C 0.4445(5) 0.7836(5) -0.1518(4) 0.114(4) Uani 1 1 d . . .
H35A H 0.4851 0.7427 -0.1387 0.172 Uiso 1 1 calc R . .
H35B H 0.4561 0.8115 -0.1959 0.172 Uiso 1 1 calc R . .
H35C H 0.3971 0.7507 -0.1563 0.172 Uiso 1 1 calc R . .
C36 C 0.3114(5) 0.8782(5) -0.0333(4) 0.074(2) Uani 1 1 d . . .
H36 H 0.2841 0.8547 0.0074 0.089 Uiso 1 1 calc R . .
C37 C 0.3276(4) 0.9789(4) -0.0194(4) 0.085(3) Uani 1 1 d . . .
H37A H 0.3589 0.9850 0.0222 0.128 Uiso 1 1 calc R . .
H37B H 0.2800 1.0104 -0.0132 0.128 Uiso 1 1 calc R . .
H37C H 0.3540 1.0043 -0.0586 0.128 Uiso 1 1 calc R . .
C38 C 0.2598(4) 0.8640(5) -0.0973(4) 0.098(3) Uani 1 1 d . . .
H38A H 0.2875 0.8791 -0.1389 0.146 Uiso 1 1 calc R . .
H38B H 0.2154 0.9021 -0.0940 0.146 Uiso 1 1 calc R . .
H38C H 0.2440 0.8018 -0.0995 0.146 Uiso 1 1 calc R . .
C39 C 0.4783(4) 0.8176(5) 0.2924(4) 0.061(2) Uani 1 1 d . . .
C40 C 0.4304(4) 0.8627(5) 0.3378(4) 0.069(2) Uani 1 1 d . . .
H40 H 0.3848 0.8874 0.3204 0.083 Uiso 1 1 calc R . .
C41 C 0.4486(5) 0.8721(5) 0.4088(4) 0.080(3) Uani 1 1 d . . .
H41 H 0.4152 0.9026 0.4382 0.096 Uiso 1 1 calc R . .
C42 C 0.5149(5) 0.8370(6) 0.4351(5) 0.097(3) Uani 1 1 d . . .
H42 H 0.5281 0.8450 0.4821 0.116 Uiso 1 1 calc R . .
C43 C 0.5626(5) 0.7892(6) 0.3912(5) 0.092(3) Uani 1 1 d . . .
H43 H 0.6076 0.7637 0.4091 0.110 Uiso 1 1 calc R . .
C44 C 0.5437(4) 0.7791(5) 0.3201(4) 0.079(3) Uani 1 1 d . . .
H44 H 0.5757 0.7458 0.2913 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 C39 1.898(7) . ?
Ni1 O3 1.946(4) . ?
Ni1 P1 2.1450(19) . ?
Ni1 Cl1 2.209(2) . ?
P1 C1 1.820(6) . ?
P1 C15 1.846(6) . ?
P1 C21 1.846(6) . ?
P2 O3 1.508(4) . ?
P2 N1 1.640(5) . ?
P2 C27 1.810(8) . ?
P2 C16 1.823(6) . ?
N1 C33 1.495(7) . ?
N1 C36 1.504(8) . ?
O1 C8 1.373(7) . ?
O1 C13 1.443(6) . ?
O2 C12 1.371(7) . ?
O2 C14 1.441(7) . ?
C1 C6 1.394(8) . ?
C1 C2 1.411(8) . ?
C2 C3 1.404(8) . ?
C2 C7 1.492(8) . ?
C3 C4 1.384(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.390(8) . ?
C7 C8 1.412(8) . ?
C8 C9 1.380(8) . ?
C9 C10 1.396(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(9) . ?
C11 H11 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.389(8) . ?
C15 C20 1.410(8) . ?
C16 C17 1.402(8) . ?
C17 C18 1.387(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.346(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.371(8) . ?
C21 C26 1.384(8) . ?
C22 C23 1.397(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.37(18) . ?
C27 C28' 1.38(18) . ?
C27 C32' 1.40(16) . ?
C27 C28 1.41(19) . ?
C28 C29 1.40(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.38(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.38(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.38(14) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C28' C29' 1.39(14) . ?
C28' H28' 0.9300 . ?
C29' C30' 1.38(7) . ?
C29' H29' 0.9300 . ?
C30' C31' 1.39(6) . ?
C30' H30' 0.9300 . ?
C31' C32' 1.39(16) . ?
C31' H31' 0.9300 . ?
C32' H32' 0.9300 . ?
C33 C35 1.509(8) . ?
C33 C34 1.536(9) . ?
C33 H33 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C38 1.519(9) . ?
C36 C37 1.537(8) . ?
C36 H36 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C44 1.372(8) . ?
C39 C40 1.382(8) . ?
C40 C41 1.393(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.355(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.382(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.399(10) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?

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
C39 Ni1 O3 173.9(3) . . ?
C39 Ni1 P1 90.0(2) . . ?
O3 Ni1 P1 93.35(14) . . ?
C39 Ni1 Cl1 87.7(2) . . ?
O3 Ni1 Cl1 89.66(14) . . ?
P1 Ni1 Cl1 171.62(9) . . ?
C1 P1 C15 105.0(3) . . ?
C1 P1 C21 105.5(3) . . ?
C15 P1 C21 99.2(3) . . ?
C1 P1 Ni1 116.9(2) . . ?
C15 P1 Ni1 117.9(2) . . ?
C21 P1 Ni1 110.2(2) . . ?
O3 P2 N1 115.0(3) . . ?
O3 P2 C27 109.9(4) . . ?
N1 P2 C27 109.0(3) . . ?
O3 P2 C16 109.4(3) . . ?
N1 P2 C16 107.0(3) . . ?
C27 P2 C16 106.1(3) . . ?
C33 N1 C36 115.1(6) . . ?
C33 N1 P2 126.5(5) . . ?
C36 N1 P2 114.6(5) . . ?
C8 O1 C13 117.3(6) . . ?
C12 O2 C14 118.3(6) . . ?
P2 O3 Ni1 134.2(3) . . ?
C6 C1 C2 118.8(6) . . ?
C6 C1 P1 117.8(5) . . ?
C2 C1 P1 122.9(5) . . ?
C3 C2 C1 117.7(6) . . ?
C3 C2 C7 117.4(6) . . ?
C1 C2 C7 124.8(6) . . ?
C4 C3 C2 123.1(7) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C5 C4 C3 117.9(7) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 121.1(7) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 121.3(7) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C12 C7 C8 117.3(7) . . ?
C12 C7 C2 121.6(6) . . ?
C8 C7 C2 120.7(6) . . ?
O1 C8 C9 123.5(7) . . ?
O1 C8 C7 114.5(6) . . ?
C9 C8 C7 121.9(7) . . ?
C8 C9 C10 118.1(7) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
C11 C10 C9 122.0(7) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 118.9(7) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
O2 C12 C7 115.8(7) . . ?
O2 C12 C11 122.6(7) . . ?
C7 C12 C11 121.6(7) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 117.2(6) . . ?
C16 C15 P1 126.4(5) . . ?
C20 C15 P1 116.3(5) . . ?
C15 C16 C17 120.4(6) . . ?
C15 C16 P2 121.5(5) . . ?
C17 C16 P2 117.6(5) . . ?
C18 C17 C16 120.2(7) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.2(7) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.3(7) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 121.6(7) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
C22 C21 C26 119.6(7) . . ?
C22 C21 P1 116.4(5) . . ?
C26 C21 P1 123.9(6) . . ?
C21 C22 C23 120.0(7) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.5(7) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.1(8) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 120.9(8) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 120.0(7) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C32 C27 C28' 105(7) . . ?
C32 C27 C32' 16(8) . . ?
C28' C27 C32' 119(7) . . ?
C32 C27 C28 118(8) . . ?
C28' C27 C28 14(10) . . ?
C32' C27 C28 133(8) . . ?
C32 C27 P2 130(5) . . ?
C28' C27 P2 125(5) . . ?
C32' C27 P2 116(5) . . ?
C28 C27 P2 111(6) . . ?
C29 C28 C27 119(10) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C30 C29 C28 121(10) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 118(8) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C32 C31 C30 121(9) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C27 C32 C31 121(10) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C27 C28' C29' 119(10) . . ?
C27 C28' H28' 120.5 . . ?
C29' C28' H28' 120.5 . . ?
C30' C29' C28' 120(8) . . ?
C30' C29' H29' 120.1 . . ?
C28' C29' H29' 120.1 . . ?
C29' C30' C31' 122(8) . . ?
C29' C30' H30' 118.8 . . ?
C31' C30' H30' 118.8 . . ?
C32' C31' C30' 117(8) . . ?
C32' C31' H31' 121.7 . . ?
C30' C31' H31' 121.7 . . ?
C31' C32' C27 122(8) . . ?
C31' C32' H32' 119.0 . . ?
C27 C32' H32' 119.0 . . ?
N1 C33 C35 112.9(6) . . ?
N1 C33 C34 113.8(6) . . ?
C35 C33 C34 110.9(7) . . ?
N1 C33 H33 106.2 . . ?
C35 C33 H33 106.2 . . ?
C34 C33 H33 106.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C36 C38 112.9(6) . . ?
N1 C36 C37 109.6(6) . . ?
C38 C36 C37 112.1(7) . . ?
N1 C36 H36 107.3 . . ?
C38 C36 H36 107.3 . . ?
C37 C36 H36 107.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 117.7(8) . . ?
C44 C39 Ni1 123.5(6) . . ?
C40 C39 Ni1 118.4(6) . . ?
C39 C40 C41 121.7(7) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 120.1(8) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 119.3(9) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C42 C43 C44 120.4(8) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C39 C44 C43 120.7(8) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?

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
C39 Ni1 P1 C1 46.8(4) . . . . ?
O3 Ni1 P1 C1 -128.1(3) . . . . ?
Cl1 Ni1 P1 C1 121.0(7) . . . . ?
C39 Ni1 P1 C15 173.6(3) . . . . ?
O3 Ni1 P1 C15 -1.3(3) . . . . ?
Cl1 Ni1 P1 C15 -112.2(7) . . . . ?
C39 Ni1 P1 C21 -73.6(3) . . . . ?
O3 Ni1 P1 C21 111.5(3) . . . . ?
Cl1 Ni1 P1 C21 0.6(7) . . . . ?
O3 P2 N1 C33 94.6(6) . . . . ?
C27 P2 N1 C33 -29.3(7) . . . . ?
C16 P2 N1 C33 -143.7(6) . . . . ?
O3 P2 N1 C36 -62.1(5) . . . . ?
C27 P2 N1 C36 173.9(5) . . . . ?
C16 P2 N1 C36 59.6(5) . . . . ?
N1 P2 O3 Ni1 176.2(3) . . . . ?
C27 P2 O3 Ni1 -60.3(5) . . . . ?
C16 P2 O3 Ni1 55.8(5) . . . . ?
C39 Ni1 O3 P2 -161(2) . . . . ?
P1 Ni1 O3 P2 -37.6(4) . . . . ?
Cl1 Ni1 O3 P2 134.6(4) . . . . ?
C15 P1 C1 C6 137.7(5) . . . . ?
C21 P1 C1 C6 33.5(6) . . . . ?
Ni1 P1 C1 C6 -89.4(5) . . . . ?
C15 P1 C1 C2 -49.8(6) . . . . ?
C21 P1 C1 C2 -154.0(6) . . . . ?
Ni1 P1 C1 C2 83.1(6) . . . . ?
C6 C1 C2 C3 -3.6(10) . . . . ?
P1 C1 C2 C3 -176.0(5) . . . . ?
C6 C1 C2 C7 179.2(6) . . . . ?
P1 C1 C2 C7 6.8(10) . . . . ?
C1 C2 C3 C4 4.1(11) . . . . ?
C7 C2 C3 C4 -178.5(6) . . . . ?
C2 C3 C4 C5 -2.7(11) . . . . ?
C3 C4 C5 C6 0.9(11) . . . . ?
C4 C5 C6 C1 -0.7(11) . . . . ?
C2 C1 C6 C5 2.1(10) . . . . ?
P1 C1 C6 C5 174.9(5) . . . . ?
C3 C2 C7 C12 -65.6(9) . . . . ?
C1 C2 C7 C12 111.6(8) . . . . ?
C3 C2 C7 C8 107.8(8) . . . . ?
C1 C2 C7 C8 -75.0(9) . . . . ?
C13 O1 C8 C9 -7.3(10) . . . . ?
C13 O1 C8 C7 176.0(5) . . . . ?
C12 C7 C8 O1 173.8(6) . . . . ?
C2 C7 C8 O1 0.1(9) . . . . ?
C12 C7 C8 C9 -2.9(11) . . . . ?
C2 C7 C8 C9 -176.6(6) . . . . ?
O1 C8 C9 C10 -178.2(6) . . . . ?
C7 C8 C9 C10 -1.7(11) . . . . ?
C8 C9 C10 C11 4.2(11) . . . . ?
C9 C10 C11 C12 -1.9(12) . . . . ?
C14 O2 C12 C7 175.3(6) . . . . ?
C14 O2 C12 C11 -6.3(10) . . . . ?
C8 C7 C12 O2 -176.1(6) . . . . ?
C2 C7 C12 O2 -2.5(10) . . . . ?
C8 C7 C12 C11 5.4(11) . . . . ?
C2 C7 C12 C11 179.0(7) . . . . ?
C10 C11 C12 O2 178.5(6) . . . . ?
C10 C11 C12 C7 -3.1(11) . . . . ?
C1 P1 C15 C16 146.4(6) . . . . ?
C21 P1 C15 C16 -104.7(6) . . . . ?
Ni1 P1 C15 C16 14.1(7) . . . . ?
C1 P1 C15 C20 -37.9(6) . . . . ?
C21 P1 C15 C20 71.0(5) . . . . ?
Ni1 P1 C15 C20 -170.2(4) . . . . ?
C20 C15 C16 C17 -2.0(10) . . . . ?
P1 C15 C16 C17 173.7(5) . . . . ?
C20 C15 C16 P2 -174.0(5) . . . . ?
P1 C15 C16 P2 1.7(9) . . . . ?
O3 P2 C16 C15 -31.4(6) . . . . ?
N1 P2 C16 C15 -156.6(5) . . . . ?
C27 P2 C16 C15 87.1(6) . . . . ?
O3 P2 C16 C17 156.3(5) . . . . ?
N1 P2 C16 C17 31.1(6) . . . . ?
C27 P2 C16 C17 -85.1(6) . . . . ?
C15 C16 C17 C18 3.8(11) . . . . ?
P2 C16 C17 C18 176.2(5) . . . . ?
C16 C17 C18 C19 -4.6(12) . . . . ?
C17 C18 C19 C20 3.6(12) . . . . ?
C18 C19 C20 C15 -1.7(12) . . . . ?
C16 C15 C20 C19 0.9(10) . . . . ?
P1 C15 C20 C19 -175.2(5) . . . . ?
C1 P1 C21 C22 -144.2(6) . . . . ?
C15 P1 C21 C22 107.3(6) . . . . ?
Ni1 P1 C21 C22 -17.1(7) . . . . ?
C1 P1 C21 C26 39.8(7) . . . . ?
C15 P1 C21 C26 -68.7(7) . . . . ?
Ni1 P1 C21 C26 166.9(6) . . . . ?
C26 C21 C22 C23 0.2(12) . . . . ?
P1 C21 C22 C23 -176.0(6) . . . . ?
C21 C22 C23 C24 -0.9(13) . . . . ?
C22 C23 C24 C25 0.4(14) . . . . ?
C23 C24 C25 C26 0.8(13) . . . . ?
C24 C25 C26 C21 -1.5(13) . . . . ?
C22 C21 C26 C25 1.0(12) . . . . ?
P1 C21 C26 C25 176.9(6) . . . . ?
O3 P2 C27 C32 159(8) . . . . ?
N1 P2 C27 C32 -74(8) . . . . ?
C16 P2 C27 C32 41(8) . . . . ?
O3 P2 C27 C28' -14(9) . . . . ?
N1 P2 C27 C28' 113(9) . . . . ?
C16 P2 C27 C28' -132(9) . . . . ?
O3 P2 C27 C32' 169(6) . . . . ?
N1 P2 C27 C32' -64(6) . . . . ?
C16 P2 C27 C32' 51(6) . . . . ?
O3 P2 C27 C28 -12(8) . . . . ?
N1 P2 C27 C28 115(8) . . . . ?
C16 P2 C27 C28 -130(8) . . . . ?
C32 C27 C28 C29 9(20) . . . . ?
C28' C27 C28 C29 -5(50) . . . . ?
C32' C27 C28 C29 1(22) . . . . ?
P2 C27 C28 C29 -178(11) . . . . ?
C27 C28 C29 C30 -9(20) . . . . ?
C28 C29 C30 C31 9(15) . . . . ?
C29 C30 C31 C32 -9(14) . . . . ?
C28' C27 C32 C31 -6(15) . . . . ?
C32' C27 C32 C31 148(54) . . . . ?
C28 C27 C32 C31 -9(17) . . . . ?
P2 C27 C32 C31 180(7) . . . . ?
C30 C31 C32 C27 9(17) . . . . ?
C32 C27 C28' C29' -1(16) . . . . ?
C32' C27 C28' C29' -9(17) . . . . ?
C28 C27 C28' C29' 166(75) . . . . ?
P2 C27 C28' C29' 173(8) . . . . ?
C27 C28' C29' C30' 11(17) . . . . ?
C28' C29' C30' C31' -7(13) . . . . ?
C29' C30' C31' C32' 1(13) . . . . ?
C30' C31' C32' C27 1(15) . . . . ?
C32 C27 C32' C31' -25(35) . . . . ?
C28' C27 C32' C31' 4(16) . . . . ?
C28 C27 C32' C31' 2(19) . . . . ?
P2 C27 C32' C31' -179(8) . . . . ?
C36 N1 C33 C35 -111.9(7) . . . . ?
P2 N1 C33 C35 91.5(8) . . . . ?
C36 N1 C33 C34 120.6(7) . . . . ?
P2 N1 C33 C34 -36.0(9) . . . . ?
C33 N1 C36 C38 63.0(8) . . . . ?
P2 N1 C36 C38 -137.5(6) . . . . ?
C33 N1 C36 C37 -62.7(8) . . . . ?
P2 N1 C36 C37 96.7(6) . . . . ?
O3 Ni1 C39 C44 -139(2) . . . . ?
P1 Ni1 C39 C44 97.5(6) . . . . ?
Cl1 Ni1 C39 C44 -74.5(6) . . . . ?
O3 Ni1 C39 C40 35(3) . . . . ?
P1 Ni1 C39 C40 -88.8(6) . . . . ?
Cl1 Ni1 C39 C40 99.2(6) . . . . ?
C44 C39 C40 C41 2.4(12) . . . . ?
Ni1 C39 C40 C41 -171.7(6) . . . . ?
C39 C40 C41 C42 0.3(13) . . . . ?
C40 C41 C42 C43 -2.3(14) . . . . ?
C41 C42 C43 C44 1.5(14) . . . . ?
C40 C39 C44 C43 -3.1(12) . . . . ?
Ni1 C39 C44 C43 170.6(6) . . . . ?
C42 C43 C44 C39 1.2(14) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.003 -0.018 0.003 1452.4 284.9
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        66.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_180511d
_database_code_depnum_ccdc_archive 'CCDC 1843013'
_audit_update_record             
;
2018-05-14 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H33 Br2 N Ni O P2'
_chemical_formula_weight         704.04

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'
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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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'

_cell_length_a                   11.2291(9)
_cell_length_b                   15.8955(12)
_cell_length_c                   17.3816(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3102.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3652
_cell_measurement_theta_min      2.221
_cell_measurement_theta_max      20.71

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    3.327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4351
_exptl_absorpt_correction_T_max  0.7320
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15721
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5444
_reflns_number_gt                4112
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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
_chemical_absolute_configuration ad
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0818P)²+1.9400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         5444
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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 0.61910(9) 0.62886(6) 0.21292(5) 0.0440(3) Uani 1 1 d . A .
Br1 Br 0.44998(8) 0.64628(6) 0.13321(6) 0.0685(3) Uani 1 1 d . . .
Br2 Br 0.62625(12) 0.65913(7) 0.34448(5) 0.0861(4) Uani 1 1 d . . .
P1 P 0.72666(17) 0.47742(10) 0.11360(10) 0.0333(4) Uani 1 1 d . A .
P2 P 0.75811(18) 0.68867(11) 0.13439(10) 0.0388(4) Uani 1 1 d . . .
N1 N 0.6402(6) 0.3998(4) 0.0880(4) 0.0428(15) Uani 1 1 d . . .
O1 O 0.6947(5) 0.5215(3) 0.1873(3) 0.0408(12) Uani 1 1 d . . .
C1 C 0.7281(7) 0.5498(5) 0.0328(4) 0.0449(18) Uani 1 1 d . . .
C2 C 0.7417(7) 0.6381(5) 0.0409(4) 0.0409(17) Uani 1 1 d . A .
C3 C 0.7466(9) 0.6865(5) -0.0258(4) 0.059(2) Uani 1 1 d . . .
H3 H 0.7541 0.7445 -0.0212 0.071 Uiso 1 1 calc R A .
C4 C 0.7408(11) 0.6523(5) -0.0975(4) 0.074(3) Uani 1 1 d . A .
H4 H 0.7411 0.6865 -0.1409 0.089 Uiso 1 1 calc R . .
C5 C 0.7346(11) 0.5665(6) -0.1047(5) 0.078(3) Uani 1 1 d . . .
H5 H 0.7371 0.5421 -0.1532 0.093 Uiso 1 1 calc R A .
C6 C 0.7243(9) 0.5157(5) -0.0394(4) 0.056(2) Uani 1 1 d . A .
H6 H 0.7148 0.4579 -0.0452 0.068 Uiso 1 1 calc R . .
C7 C 0.8763(7) 0.4379(4) 0.1216(4) 0.0410(16) Uani 1 1 d . . .
C8 C 0.9316(9) 0.4350(6) 0.1924(5) 0.064(2) Uani 1 1 d . A .
H8 H 0.8922 0.4547 0.2359 0.076 Uiso 1 1 calc R . .
C9 C 1.0455(11) 0.4027(8) 0.1987(9) 0.094(4) Uani 1 1 d . . .
H9 H 1.0831 0.4011 0.2464 0.113 Uiso 1 1 calc R A .
C10 C 1.1026(9) 0.3732(7) 0.1353(10) 0.091(4) Uani 1 1 d . A .
H10 H 1.1779 0.3495 0.1405 0.110 Uiso 1 1 calc R . .
C11 C 1.0512(11) 0.3776(8) 0.0640(8) 0.088(3) Uani 1 1 d . . .
H11 H 1.0921 0.3590 0.0208 0.106 Uiso 1 1 calc R A .
C12 C 0.9382(9) 0.4102(6) 0.0574(6) 0.063(2) Uani 1 1 d . A .
H12 H 0.9028 0.4136 0.0091 0.076 Uiso 1 1 calc R . .
C13 C 0.6491(8) 0.3123(4) 0.1199(4) 0.0475(19) Uani 1 1 d . A .
H13 H 0.5712 0.2862 0.1111 0.057 Uiso 1 1 calc R . .
C14 C 0.6692(11) 0.3101(6) 0.2062(5) 0.078(3) Uani 1 1 d . . .
H14A H 0.6627 0.2532 0.2242 0.117 Uiso 1 1 calc R A .
H14B H 0.6104 0.3443 0.2312 0.117 Uiso 1 1 calc R . .
H14C H 0.7472 0.3314 0.2176 0.117 Uiso 1 1 calc R . .
C15 C 0.7380(10) 0.2587(5) 0.0776(6) 0.068(3) Uani 1 1 d . . .
H15A H 0.7317 0.2692 0.0233 0.102 Uiso 1 1 calc R A .
H15B H 0.7220 0.2004 0.0876 0.102 Uiso 1 1 calc R . .
H15C H 0.8169 0.2724 0.0947 0.102 Uiso 1 1 calc R . .
C16 C 0.525(3) 0.4224(17) 0.049(2) 0.044(7) Uani 0.54(7) 1 d P A 1
H16 H 0.5304 0.4814 0.0330 0.053 Uiso 0.54(7) 1 calc PR A 1
C17 C 0.501(3) 0.3692(15) -0.023(2) 0.066(8) Uani 0.54(7) 1 d P A 1
H17A H 0.5659 0.3751 -0.0582 0.099 Uiso 0.54(7) 1 calc PR A 1
H17B H 0.4287 0.3880 -0.0467 0.099 Uiso 0.54(7) 1 calc PR A 1
H17C H 0.4929 0.3112 -0.0083 0.099 Uiso 0.54(7) 1 calc PR A 1
C18 C 0.426(3) 0.4151(16) 0.109(3) 0.066(9) Uani 0.54(7) 1 d P A 1
H18A H 0.4106 0.3568 0.1192 0.099 Uiso 0.54(7) 1 calc PR A 1
H18B H 0.3549 0.4409 0.0890 0.099 Uiso 0.54(7) 1 calc PR A 1
H18C H 0.4496 0.4429 0.1552 0.099 Uiso 0.54(7) 1 calc PR A 1
C16' C 0.509(4) 0.422(2) 0.083(3) 0.044(9) Uani 0.46(7) 1 d P A 2
H16' H 0.5077 0.4814 0.0669 0.053 Uiso 0.46(7) 1 calc PR A 2
C17' C 0.451(4) 0.3741(17) 0.017(3) 0.066(11) Uani 0.46(7) 1 d P A 2
H17D H 0.4504 0.3151 0.0293 0.099 Uiso 0.46(7) 1 calc PR A 2
H17E H 0.4960 0.3832 -0.0290 0.099 Uiso 0.46(7) 1 calc PR A 2
H17F H 0.3711 0.3936 0.0102 0.099 Uiso 0.46(7) 1 calc PR A 2
C18' C 0.433(3) 0.4204(17) 0.157(4) 0.066(9) Uani 0.46(7) 1 d P A 2
H18D H 0.3574 0.4461 0.1467 0.099 Uiso 0.46(7) 1 calc PR A 2
H18E H 0.4734 0.4508 0.1968 0.099 Uiso 0.46(7) 1 calc PR A 2
H18F H 0.4216 0.3631 0.1725 0.099 Uiso 0.46(7) 1 calc PR A 2
C19 C 0.9105(7) 0.6659(5) 0.1604(5) 0.047(2) Uani 1 1 d . . .
C20 C 0.9420(9) 0.6686(6) 0.2373(5) 0.064(2) Uani 1 1 d . . .
H20 H 0.8847 0.6830 0.2736 0.077 Uiso 1 1 calc R . .
C21 C 1.0563(11) 0.6502(9) 0.2616(7) 0.097(4) Uani 1 1 d . . .
H21 H 1.0766 0.6539 0.3134 0.117 Uiso 1 1 calc R . .
C22 C 1.1392(10) 0.6266(7) 0.2078(8) 0.088(3) Uani 1 1 d . . .
H22 H 1.2155 0.6122 0.2239 0.106 Uiso 1 1 calc R . .
C23 C 1.1124(9) 0.6239(7) 0.1316(7) 0.078(3) Uani 1 1 d . . .
H23 H 1.1702 0.6088 0.0958 0.093 Uiso 1 1 calc R . .
C24 C 0.9967(9) 0.6441(6) 0.1074(6) 0.067(3) Uani 1 1 d . . .
H24 H 0.9780 0.6429 0.0553 0.081 Uiso 1 1 calc R . .
C25 C 0.7513(9) 0.8018(4) 0.1177(4) 0.054(2) Uani 1 1 d . . .
C26 C 0.8481(10) 0.8482(5) 0.0966(5) 0.070(3) Uani 1 1 d . . .
H26 H 0.9207 0.8212 0.0892 0.084 Uiso 1 1 calc R . .
C27 C 0.8412(16) 0.9343(7) 0.0857(8) 0.112(5) Uani 1 1 d . . .
H27 H 0.9073 0.9654 0.0704 0.135 Uiso 1 1 calc R . .
C28 C 0.7349(18) 0.9713(7) 0.0982(9) 0.116(5) Uani 1 1 d . . .
H28 H 0.7297 1.0295 0.0934 0.139 Uiso 1 1 calc R . .
C29 C 0.6363(15) 0.9285(7) 0.1172(10) 0.119(5) Uani 1 1 d . . .
H29 H 0.5637 0.9561 0.1224 0.143 Uiso 1 1 calc R . .
C30 C 0.6443(11) 0.8413(6) 0.1291(8) 0.095(4) Uani 1 1 d . . .
H30 H 0.5778 0.8107 0.1446 0.114 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 O1 1.957(5) . ?
Ni1 P2 2.281(2) . ?
Ni1 Br2 2.3381(13) . ?
Ni1 Br1 2.3670(14) . ?
P1 O1 1.504(5) . ?
P1 N1 1.632(6) . ?
P1 C7 1.799(8) . ?
P1 C1 1.816(8) . ?
P2 C19 1.806(9) . ?
P2 C2 1.823(7) . ?
P2 C25 1.823(7) . ?
N1 C13 1.500(9) . ?
N1 C16 1.50(4) . ?
N1 C16' 1.52(4) . ?
C1 C6 1.368(10) . ?
C1 C2 1.418(10) . ?
C2 C3 1.393(10) . ?
C3 C4 1.360(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.381(11) . ?
C7 C12 1.387(12) . ?
C8 C9 1.383(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.358(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(15) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C15 1.504(12) . ?
C13 C14 1.517(12) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.53(3) . ?
C16 C17 1.53(3) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C16' C17' 1.53(4) . ?
C16' C18' 1.53(4) . ?
C16' H16' 0.9800 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19 C24 1.381(13) . ?
C19 C20 1.383(12) . ?
C20 C21 1.383(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(17) . ?
C21 H21 0.9300 . ?
C22 C23 1.359(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.403(14) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.363(13) . ?
C25 C30 1.370(14) . ?
C26 C27 1.384(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.35(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.34(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.405(14) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 P2 85.99(15) . . ?
O1 Ni1 Br2 112.78(15) . . ?
P2 Ni1 Br2 118.42(7) . . ?
O1 Ni1 Br1 108.47(16) . . ?
P2 Ni1 Br1 98.62(7) . . ?
Br2 Ni1 Br1 125.17(6) . . ?
O1 P1 N1 116.3(3) . . ?
O1 P1 C7 108.7(3) . . ?
N1 P1 C7 108.2(3) . . ?
O1 P1 C1 111.4(3) . . ?
N1 P1 C1 105.9(3) . . ?
C7 P1 C1 105.8(4) . . ?
C19 P2 C2 103.3(3) . . ?
C19 P2 C25 106.1(4) . . ?
C2 P2 C25 106.8(3) . . ?
C19 P2 Ni1 114.5(3) . . ?
C2 P2 Ni1 106.3(2) . . ?
C25 P2 Ni1 118.5(3) . . ?
C13 N1 C16 116.5(12) . . ?
C13 N1 C16' 107.6(14) . . ?
C16 N1 C16' 23.9(10) . . ?
C13 N1 P1 124.1(5) . . ?
C16 N1 P1 116.9(11) . . ?
C16' N1 P1 114.3(13) . . ?
P1 O1 Ni1 134.7(3) . . ?
C6 C1 C2 119.1(7) . . ?
C6 C1 P1 117.3(6) . . ?
C2 C1 P1 123.4(5) . . ?
C3 C2 C1 117.9(7) . . ?
C3 C2 P2 119.6(6) . . ?
C1 C2 P2 122.4(5) . . ?
C4 C3 C2 122.6(8) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 118.9(7) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 120.4(8) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.8(7) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C12 118.8(8) . . ?
C8 C7 P1 120.1(6) . . ?
C12 C7 P1 121.2(6) . . ?
C7 C8 C9 120.0(10) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.0(11) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.2(10) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 119.0(11) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C7 121.0(10) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
N1 C13 C15 112.8(7) . . ?
N1 C13 C14 113.4(6) . . ?
C15 C13 C14 111.8(8) . . ?
N1 C13 H13 106.0 . . ?
C15 C13 H13 106.0 . . ?
C14 C13 H13 106.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C18 107.7(18) . . ?
N1 C16 C17 113(2) . . ?
C18 C16 C17 112(2) . . ?
N1 C16 H16 107.9 . . ?
C18 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
N1 C16' C17' 109(2) . . ?
N1 C16' C18' 119(2) . . ?
C17' C16' C18' 112(3) . . ?
N1 C16' H16' 104.8 . . ?
C17' C16' H16' 104.8 . . ?
C18' C16' H16' 104.8 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C16' C18' H18D 109.5 . . ?
C16' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C16' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C24 C19 C20 118.2(8) . . ?
C24 C19 P2 123.2(7) . . ?
C20 C19 P2 118.6(7) . . ?
C21 C20 C19 121.8(9) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 C20 118.6(11) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C23 C22 C21 121.6(11) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 119.3(11) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C19 C24 C23 120.5(10) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C30 119.4(8) . . ?
C26 C25 P2 122.9(7) . . ?
C30 C25 P2 117.7(7) . . ?
C25 C26 C27 121.8(12) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C28 C27 C26 117.3(12) . . ?
C28 C27 H27 121.4 . . ?
C26 C27 H27 121.4 . . ?
C29 C28 C27 123.4(10) . . ?
C29 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
C28 C29 C30 118.9(13) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C25 C30 C29 119.1(11) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?

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
O1 Ni1 P2 C19 -56.6(3) . . . . ?
Br2 Ni1 P2 C19 57.2(3) . . . . ?
Br1 Ni1 P2 C19 -164.7(3) . . . . ?
O1 Ni1 P2 C2 56.8(3) . . . . ?
Br2 Ni1 P2 C2 170.6(2) . . . . ?
Br1 Ni1 P2 C2 -51.3(3) . . . . ?
O1 Ni1 P2 C25 176.9(4) . . . . ?
Br2 Ni1 P2 C25 -69.3(3) . . . . ?
Br1 Ni1 P2 C25 68.8(3) . . . . ?
O1 P1 N1 C13 -81.0(7) . . . . ?
C7 P1 N1 C13 41.5(7) . . . . ?
C1 P1 N1 C13 154.6(6) . . . . ?
O1 P1 N1 C16 80.4(19) . . . . ?
C7 P1 N1 C16 -157.0(19) . . . . ?
C1 P1 N1 C16 -44.0(19) . . . . ?
O1 P1 N1 C16' 54(2) . . . . ?
C7 P1 N1 C16' 177(2) . . . . ?
C1 P1 N1 C16' -70(2) . . . . ?
N1 P1 O1 Ni1 -103.7(5) . . . . ?
C7 P1 O1 Ni1 133.9(4) . . . . ?
C1 P1 O1 Ni1 17.7(6) . . . . ?
P2 Ni1 O1 P1 -52.7(4) . . . . ?
Br2 Ni1 O1 P1 -171.9(4) . . . . ?
Br1 Ni1 O1 P1 45.1(5) . . . . ?
O1 P1 C1 C6 -163.1(6) . . . . ?
N1 P1 C1 C6 -35.7(8) . . . . ?
C7 P1 C1 C6 79.0(7) . . . . ?
O1 P1 C1 C2 21.7(8) . . . . ?
N1 P1 C1 C2 149.1(7) . . . . ?
C7 P1 C1 C2 -96.2(7) . . . . ?
C6 C1 C2 C3 2.1(12) . . . . ?
P1 C1 C2 C3 177.2(7) . . . . ?
C6 C1 C2 P2 -175.6(7) . . . . ?
P1 C1 C2 P2 -0.5(10) . . . . ?
C19 P2 C2 C3 -101.4(7) . . . . ?
C25 P2 C2 C3 10.2(8) . . . . ?
Ni1 P2 C2 C3 137.7(6) . . . . ?
C19 P2 C2 C1 76.3(7) . . . . ?
C25 P2 C2 C1 -172.1(7) . . . . ?
Ni1 P2 C2 C1 -44.6(7) . . . . ?
C1 C2 C3 C4 -1.1(14) . . . . ?
P2 C2 C3 C4 176.7(9) . . . . ?
C2 C3 C4 C5 -2.6(17) . . . . ?
C3 C4 C5 C6 5.2(19) . . . . ?
C2 C1 C6 C5 0.5(14) . . . . ?
P1 C1 C6 C5 -174.9(8) . . . . ?
C4 C5 C6 C1 -4.3(18) . . . . ?
O1 P1 C7 C8 13.6(7) . . . . ?
N1 P1 C7 C8 -113.6(7) . . . . ?
C1 P1 C7 C8 133.4(7) . . . . ?
O1 P1 C7 C12 -166.3(6) . . . . ?
N1 P1 C7 C12 66.5(7) . . . . ?
C1 P1 C7 C12 -46.6(7) . . . . ?
C12 C7 C8 C9 -1.7(14) . . . . ?
P1 C7 C8 C9 178.4(8) . . . . ?
C7 C8 C9 C10 -0.6(17) . . . . ?
C8 C9 C10 C11 2.5(19) . . . . ?
C9 C10 C11 C12 -2.1(19) . . . . ?
C10 C11 C12 C7 -0.2(17) . . . . ?
C8 C7 C12 C11 2.1(14) . . . . ?
P1 C7 C12 C11 -178.0(8) . . . . ?
C16 N1 C13 C15 112.3(19) . . . . ?
C16' N1 C13 C15 136(2) . . . . ?
P1 N1 C13 C15 -86.2(8) . . . . ?
C16 N1 C13 C14 -119.4(19) . . . . ?
C16' N1 C13 C14 -95(2) . . . . ?
P1 N1 C13 C14 42.2(11) . . . . ?
C13 N1 C16 C18 61(2) . . . . ?
C16' N1 C16 C18 -12(4) . . . . ?
P1 N1 C16 C18 -102(2) . . . . ?
C13 N1 C16 C17 -63(2) . . . . ?
C16' N1 C16 C17 -136(6) . . . . ?
P1 N1 C16 C17 133.9(17) . . . . ?
C13 N1 C16' C17' -73(2) . . . . ?
C16 N1 C16' C17' 43(4) . . . . ?
P1 N1 C16' C17' 144.7(16) . . . . ?
C13 N1 C16' C18' 58(3) . . . . ?
C16 N1 C16' C18' 174(7) . . . . ?
P1 N1 C16' C18' -84(3) . . . . ?
C2 P2 C19 C24 20.8(8) . . . . ?
C25 P2 C19 C24 -91.4(8) . . . . ?
Ni1 P2 C19 C24 136.0(7) . . . . ?
C2 P2 C19 C20 -157.7(7) . . . . ?
C25 P2 C19 C20 90.1(7) . . . . ?
Ni1 P2 C19 C20 -42.5(7) . . . . ?
C24 C19 C20 C21 0.1(15) . . . . ?
P2 C19 C20 C21 178.7(9) . . . . ?
C19 C20 C21 C22 -1.8(18) . . . . ?
C20 C21 C22 C23 2.4(19) . . . . ?
C21 C22 C23 C24 -1.3(18) . . . . ?
C20 C19 C24 C23 1.1(14) . . . . ?
P2 C19 C24 C23 -177.4(7) . . . . ?
C22 C23 C24 C19 -0.5(16) . . . . ?
C19 P2 C25 C26 25.3(8) . . . . ?
C2 P2 C25 C26 -84.4(8) . . . . ?
Ni1 P2 C25 C26 155.7(7) . . . . ?
C19 P2 C25 C30 -153.0(9) . . . . ?
C2 P2 C25 C30 97.3(9) . . . . ?
Ni1 P2 C25 C30 -22.6(10) . . . . ?
C30 C25 C26 C27 -0.4(16) . . . . ?
P2 C25 C26 C27 -178.7(9) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C26 C27 C28 C29 -3(3) . . . . ?
C27 C28 C29 C30 4(3) . . . . ?
C26 C25 C30 C29 1.3(19) . . . . ?
P2 C25 C30 C29 179.6(11) . . . . ?
C28 C29 C30 C25 -3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.085
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_180511e
_database_code_depnum_ccdc_archive 'CCDC 1843014'
_audit_update_record             
;
2018-05-14 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H38 Cl N Ni O P2'
_chemical_formula_weight         656.77

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'
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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   17.7789(14)
_cell_length_b                   11.3500(9)
_cell_length_c                   16.4332(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6100(10)
_cell_angle_gamma                90.00
_cell_volume                     3300.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4569
_cell_measurement_theta_min      2.412
_cell_measurement_theta_max      27.039

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7015
_exptl_absorpt_correction_T_max  0.7416
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16009
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5824
_reflns_number_gt                3835
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0742P)²+2.9771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5824
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1264
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.24076(3) 0.50430(4) 0.42196(3) 0.03407(18) Uani 1 1 d . . .
Cl1 Cl 0.17739(8) 0.40985(10) 0.50990(8) 0.0660(4) Uani 1 1 d . . .
N1 N 0.06930(19) 0.7339(3) 0.3723(2) 0.0397(8) Uani 1 1 d . . .
O1 O 0.19891(15) 0.6570(2) 0.45196(16) 0.0372(7) Uani 1 1 d . . .
P1 P 0.15926(6) 0.75195(9) 0.40081(6) 0.0315(3) Uani 1 1 d . . .
P2 P 0.32020(6) 0.61214(9) 0.36404(7) 0.0339(3) Uani 1 1 d . . .
C1 C 0.2031(2) 0.7715(3) 0.3068(2) 0.0321(9) Uani 1 1 d . . .
C2 C 0.2742(2) 0.7230(3) 0.2946(2) 0.0327(9) Uani 1 1 d . . .
C3 C 0.3086(2) 0.7585(4) 0.2255(2) 0.0419(10) Uani 1 1 d . . .
H3 H 0.3554 0.7273 0.2166 0.050 Uiso 1 1 calc R . .
C4 C 0.2749(3) 0.8383(4) 0.1707(3) 0.0469(11) Uani 1 1 d . . .
H4 H 0.2997 0.8620 0.1262 0.056 Uiso 1 1 calc R . .
C5 C 0.2047(3) 0.8833(4) 0.1815(3) 0.0483(12) Uani 1 1 d . . .
H5 H 0.1814 0.9364 0.1439 0.058 Uiso 1 1 calc R . .
C6 C 0.1690(3) 0.8490(4) 0.2485(3) 0.0426(11) Uani 1 1 d . . .
H6 H 0.1211 0.8782 0.2550 0.051 Uiso 1 1 calc R . .
C7 C 0.1744(2) 0.8873(3) 0.4567(3) 0.0365(10) Uani 1 1 d . . .
C8 C 0.1989(3) 0.8801(4) 0.5392(3) 0.0620(14) Uani 1 1 d . . .
H8 H 0.2032 0.8065 0.5642 0.074 Uiso 1 1 calc R . .
C9 C 0.2170(4) 0.9790(5) 0.5846(4) 0.0817(19) Uani 1 1 d . . .
H9 H 0.2323 0.9726 0.6402 0.098 Uiso 1 1 calc R . .
C10 C 0.2124(3) 1.0870(5) 0.5482(4) 0.0749(17) Uani 1 1 d . . .
H10 H 0.2254 1.1540 0.5789 0.090 Uiso 1 1 calc R . .
C11 C 0.1889(3) 1.0975(4) 0.4674(4) 0.0654(16) Uani 1 1 d . . .
H11 H 0.1856 1.1714 0.4429 0.078 Uiso 1 1 calc R . .
C12 C 0.1703(3) 0.9988(4) 0.4220(3) 0.0503(12) Uani 1 1 d . . .
H12 H 0.1545 1.0066 0.3667 0.060 Uiso 1 1 calc R . .
C13 C 0.0499(3) 0.6369(4) 0.3126(3) 0.0534(12) Uani 1 1 d . . .
H13 H 0.0965 0.6163 0.2886 0.064 Uiso 1 1 calc R . .
C14 C 0.0228(3) 0.5256(5) 0.3523(4) 0.0805(19) Uani 1 1 d . . .
H14A H 0.0586 0.5035 0.3972 0.121 Uiso 1 1 calc R . .
H14B H 0.0181 0.4631 0.3128 0.121 Uiso 1 1 calc R . .
H14C H -0.0255 0.5401 0.3720 0.121 Uiso 1 1 calc R . .
C15 C -0.0067(4) 0.6791(6) 0.2422(4) 0.0848(19) Uani 1 1 d . . .
H15A H -0.0542 0.6963 0.2628 0.127 Uiso 1 1 calc R . .
H15B H -0.0137 0.6185 0.2015 0.127 Uiso 1 1 calc R . .
H15C H 0.0124 0.7489 0.2184 0.127 Uiso 1 1 calc R . .
C16 C 0.0066(3) 0.7705(5) 0.4213(3) 0.0590(14) Uani 1 1 d . . .
H16 H -0.0371 0.7230 0.4005 0.071 Uiso 1 1 calc R . .
C17 C 0.0200(4) 0.7419(7) 0.5114(3) 0.092(2) Uani 1 1 d . . .
H17A H 0.0428 0.6654 0.5182 0.138 Uiso 1 1 calc R . .
H17B H -0.0273 0.7422 0.5349 0.138 Uiso 1 1 calc R . .
H17C H 0.0530 0.7999 0.5382 0.138 Uiso 1 1 calc R . .
C18 C -0.0165(3) 0.8969(5) 0.4048(4) 0.088(2) Uani 1 1 d . . .
H18A H 0.0225 0.9485 0.4282 0.132 Uiso 1 1 calc R . .
H18B H -0.0626 0.9128 0.4288 0.132 Uiso 1 1 calc R . .
H18C H -0.0243 0.9098 0.3468 0.132 Uiso 1 1 calc R . .
C19 C 0.3959(2) 0.5524(4) 0.3083(3) 0.0428(11) Uani 1 1 d . . .
C20 C 0.3808(3) 0.4639(4) 0.2523(3) 0.0557(13) Uani 1 1 d . . .
H20 H 0.3319 0.4352 0.2416 0.067 Uiso 1 1 calc R . .
C21 C 0.4392(4) 0.4166(5) 0.2111(3) 0.0738(18) Uani 1 1 d . . .
H21 H 0.4288 0.3571 0.1728 0.089 Uiso 1 1 calc R . .
C22 C 0.5108(4) 0.4576(6) 0.2272(4) 0.080(2) Uani 1 1 d . . .
H22 H 0.5496 0.4257 0.2001 0.096 Uiso 1 1 calc R . .
C23 C 0.5261(3) 0.5441(7) 0.2822(4) 0.0818(19) Uani 1 1 d . . .
H23 H 0.5754 0.5713 0.2927 0.098 Uiso 1 1 calc R . .
C24 C 0.4700(3) 0.5931(5) 0.3230(3) 0.0594(14) Uani 1 1 d . . .
H24 H 0.4814 0.6534 0.3605 0.071 Uiso 1 1 calc R . .
C25 C 0.3723(2) 0.6980(4) 0.4444(3) 0.0409(10) Uani 1 1 d . . .
C26 C 0.4145(3) 0.6390(5) 0.5065(3) 0.0564(13) Uani 1 1 d . . .
H26 H 0.4158 0.5571 0.5068 0.068 Uiso 1 1 calc R . .
C27 C 0.4551(3) 0.7017(7) 0.5682(3) 0.0762(18) Uani 1 1 d . . .
H27 H 0.4847 0.6616 0.6090 0.091 Uiso 1 1 calc R . .
C28 C 0.4521(3) 0.8214(7) 0.5701(4) 0.0786(19) Uani 1 1 d . . .
H28 H 0.4793 0.8622 0.6123 0.094 Uiso 1 1 calc R . .
C29 C 0.4098(3) 0.8818(5) 0.5105(4) 0.0757(17) Uani 1 1 d . . .
H29 H 0.4073 0.9636 0.5125 0.091 Uiso 1 1 calc R . .
C30 C 0.3702(3) 0.8205(4) 0.4468(3) 0.0529(12) Uani 1 1 d . . .
H30 H 0.3421 0.8617 0.4054 0.063 Uiso 1 1 calc R . .
C31 C 0.2676(3) 0.3635(4) 0.3745(3) 0.0472(12) Uani 1 1 d . . .
C32 C 0.2195(3) 0.3270(5) 0.3069(3) 0.0681(16) Uani 1 1 d . . .
H32 H 0.1782 0.3726 0.2874 0.082 Uiso 1 1 calc R . .
C33 C 0.2352(4) 0.2176(6) 0.2684(4) 0.091(2) Uani 1 1 d . . .
H33 H 0.2036 0.1926 0.2232 0.109 Uiso 1 1 calc R . .
C34 C 0.2960(4) 0.1488(5) 0.2965(5) 0.087(2) Uani 1 1 d . . .
H34 H 0.3056 0.0783 0.2707 0.105 Uiso 1 1 calc R . .
C35 C 0.3408(3) 0.1851(5) 0.3613(5) 0.0800(19) Uani 1 1 d . . .
H35 H 0.3819 0.1389 0.3805 0.096 Uiso 1 1 calc R . .
C36 C 0.3277(3) 0.2910(4) 0.4016(4) 0.0618(14) Uani 1 1 d . . .
H36 H 0.3598 0.3130 0.4471 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 C31 1.861(4) . ?
Ni1 O1 1.968(3) . ?
Ni1 P2 2.1590(12) . ?
Ni1 Cl1 2.1966(13) . ?
N1 C13 1.493(5) . ?
N1 C16 1.496(5) . ?
N1 P1 1.635(3) . ?
O1 P1 1.499(3) . ?
P1 C7 1.797(4) . ?
P1 C1 1.811(4) . ?
P2 C25 1.821(4) . ?
P2 C19 1.830(4) . ?
P2 C2 1.837(4) . ?
C1 C6 1.394(6) . ?
C1 C2 1.410(5) . ?
C2 C3 1.400(5) . ?
C3 C4 1.372(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.386(6) . ?
C7 C12 1.386(6) . ?
C8 C9 1.369(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.362(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.358(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.522(7) . ?
C13 C15 1.533(7) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.509(7) . ?
C16 C17 1.512(7) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.372(7) . ?
C19 C24 1.395(6) . ?
C20 C21 1.399(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.358(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.343(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.379(6) . ?
C25 C30 1.392(6) . ?
C26 C27 1.383(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.359(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.361(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.387(6) . ?
C31 C32 1.396(7) . ?
C32 C33 1.434(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.331(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.402(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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
C31 Ni1 O1 168.55(17) . . ?
C31 Ni1 P2 95.53(13) . . ?
O1 Ni1 P2 83.72(8) . . ?
C31 Ni1 Cl1 91.48(13) . . ?
O1 Ni1 Cl1 91.97(8) . . ?
P2 Ni1 Cl1 165.10(5) . . ?
C13 N1 C16 115.0(4) . . ?
C13 N1 P1 115.9(3) . . ?
C16 N1 P1 124.8(3) . . ?
P1 O1 Ni1 131.37(16) . . ?
O1 P1 N1 117.63(17) . . ?
O1 P1 C7 106.80(17) . . ?
N1 P1 C7 110.32(18) . . ?
O1 P1 C1 110.38(17) . . ?
N1 P1 C1 105.16(18) . . ?
C7 P1 C1 106.01(18) . . ?
C25 P2 C19 102.4(2) . . ?
C25 P2 C2 104.37(19) . . ?
C19 P2 C2 104.32(18) . . ?
C25 P2 Ni1 106.97(14) . . ?
C19 P2 Ni1 123.74(15) . . ?
C2 P2 Ni1 113.05(13) . . ?
C6 C1 C2 118.9(4) . . ?
C6 C1 P1 118.0(3) . . ?
C2 C1 P1 122.7(3) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 P2 119.8(3) . . ?
C1 C2 P2 122.0(3) . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C8 C7 C12 117.1(4) . . ?
C8 C7 P1 117.8(3) . . ?
C12 C7 P1 124.8(3) . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 121.5(5) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
N1 C13 C14 113.1(4) . . ?
N1 C13 C15 111.0(4) . . ?
C14 C13 C15 111.8(4) . . ?
N1 C13 H13 106.9 . . ?
C14 C13 H13 106.9 . . ?
C15 C13 H13 106.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C18 111.8(4) . . ?
N1 C16 C17 114.4(4) . . ?
C18 C16 C17 113.2(5) . . ?
N1 C16 H16 105.5 . . ?
C18 C16 H16 105.5 . . ?
C17 C16 H16 105.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 118.5(4) . . ?
C20 C19 P2 120.2(4) . . ?
C24 C19 P2 121.3(4) . . ?
C19 C20 C21 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0(6) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.1(6) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 120.0(6) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C30 118.6(4) . . ?
C26 C25 P2 118.6(4) . . ?
C30 C25 P2 122.8(3) . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.8(5) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 119.5(6) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C25 120.5(5) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C36 C31 C32 118.1(5) . . ?
C36 C31 Ni1 126.6(4) . . ?
C32 C31 Ni1 115.2(4) . . ?
C31 C32 C33 118.6(6) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C34 C33 C32 121.5(6) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 118.8(6) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 121.9(6) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 121.0(5) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?

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
C31 Ni1 O1 P1 -19.7(9) . . . . ?
P2 Ni1 O1 P1 67.1(2) . . . . ?
Cl1 Ni1 O1 P1 -127.2(2) . . . . ?
Ni1 O1 P1 N1 80.9(3) . . . . ?
Ni1 O1 P1 C7 -154.6(2) . . . . ?
Ni1 O1 P1 C1 -39.8(3) . . . . ?
C13 N1 P1 O1 -68.0(4) . . . . ?
C16 N1 P1 O1 87.5(4) . . . . ?
C13 N1 P1 C7 169.2(3) . . . . ?
C16 N1 P1 C7 -35.3(4) . . . . ?
C13 N1 P1 C1 55.3(3) . . . . ?
C16 N1 P1 C1 -149.2(4) . . . . ?
C31 Ni1 P2 C25 -129.3(2) . . . . ?
O1 Ni1 P2 C25 62.20(17) . . . . ?
Cl1 Ni1 P2 C25 -11.6(3) . . . . ?
C31 Ni1 P2 C19 -11.0(2) . . . . ?
O1 Ni1 P2 C19 -179.5(2) . . . . ?
Cl1 Ni1 P2 C19 106.7(3) . . . . ?
C31 Ni1 P2 C2 116.4(2) . . . . ?
O1 Ni1 P2 C2 -52.12(16) . . . . ?
Cl1 Ni1 P2 C2 -125.9(2) . . . . ?
O1 P1 C1 C6 174.3(3) . . . . ?
N1 P1 C1 C6 46.4(4) . . . . ?
C7 P1 C1 C6 -70.4(4) . . . . ?
O1 P1 C1 C2 -13.5(4) . . . . ?
N1 P1 C1 C2 -141.3(3) . . . . ?
C7 P1 C1 C2 101.8(3) . . . . ?
C6 C1 C2 C3 2.2(6) . . . . ?
P1 C1 C2 C3 -170.0(3) . . . . ?
C6 C1 C2 P2 -175.5(3) . . . . ?
P1 C1 C2 P2 12.3(5) . . . . ?
C25 P2 C2 C3 95.4(4) . . . . ?
C19 P2 C2 C3 -11.7(4) . . . . ?
Ni1 P2 C2 C3 -148.7(3) . . . . ?
C25 P2 C2 C1 -86.9(3) . . . . ?
C19 P2 C2 C1 166.0(3) . . . . ?
Ni1 P2 C2 C1 29.0(4) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
P2 C2 C3 C4 177.9(3) . . . . ?
C2 C3 C4 C5 -1.8(7) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C4 C5 C6 C1 1.4(7) . . . . ?
C2 C1 C6 C5 -3.0(6) . . . . ?
P1 C1 C6 C5 169.5(3) . . . . ?
O1 P1 C7 C8 -16.5(4) . . . . ?
N1 P1 C7 C8 112.4(4) . . . . ?
C1 P1 C7 C8 -134.2(4) . . . . ?
O1 P1 C7 C12 157.1(4) . . . . ?
N1 P1 C7 C12 -74.0(4) . . . . ?
C1 P1 C7 C12 39.4(4) . . . . ?
C12 C7 C8 C9 1.1(8) . . . . ?
P1 C7 C8 C9 175.2(5) . . . . ?
C7 C8 C9 C10 -1.4(10) . . . . ?
C8 C9 C10 C11 1.0(10) . . . . ?
C9 C10 C11 C12 -0.5(9) . . . . ?
C10 C11 C12 C7 0.3(8) . . . . ?
C8 C7 C12 C11 -0.6(7) . . . . ?
P1 C7 C12 C11 -174.2(4) . . . . ?
C16 N1 C13 C14 -57.3(5) . . . . ?
P1 N1 C13 C14 100.6(4) . . . . ?
C16 N1 C13 C15 69.2(5) . . . . ?
P1 N1 C13 C15 -132.9(4) . . . . ?
C13 N1 C16 C18 -117.1(5) . . . . ?
P1 N1 C16 C18 87.2(5) . . . . ?
C13 N1 C16 C17 112.4(5) . . . . ?
P1 N1 C16 C17 -43.3(6) . . . . ?
C25 P2 C19 C20 167.2(4) . . . . ?
C2 P2 C19 C20 -84.2(4) . . . . ?
Ni1 P2 C19 C20 46.8(4) . . . . ?
C25 P2 C19 C24 -11.0(4) . . . . ?
C2 P2 C19 C24 97.5(4) . . . . ?
Ni1 P2 C19 C24 -131.4(3) . . . . ?
C24 C19 C20 C21 -0.2(7) . . . . ?
P2 C19 C20 C21 -178.5(4) . . . . ?
C19 C20 C21 C22 0.7(8) . . . . ?
C20 C21 C22 C23 -0.5(9) . . . . ?
C21 C22 C23 C24 -0.1(9) . . . . ?
C22 C23 C24 C19 0.6(8) . . . . ?
C20 C19 C24 C23 -0.4(7) . . . . ?
P2 C19 C24 C23 177.9(4) . . . . ?
C19 P2 C25 C26 -70.5(4) . . . . ?
C2 P2 C25 C26 -179.0(3) . . . . ?
Ni1 P2 C25 C26 60.9(4) . . . . ?
C19 P2 C25 C30 110.7(4) . . . . ?
C2 P2 C25 C30 2.2(4) . . . . ?
Ni1 P2 C25 C30 -117.8(4) . . . . ?
C30 C25 C26 C27 -1.5(7) . . . . ?
P2 C25 C26 C27 179.7(4) . . . . ?
C25 C26 C27 C28 2.0(8) . . . . ?
C26 C27 C28 C29 -0.7(9) . . . . ?
C27 C28 C29 C30 -1.0(9) . . . . ?
C28 C29 C30 C25 1.4(8) . . . . ?
C26 C25 C30 C29 -0.1(7) . . . . ?
P2 C25 C30 C29 178.6(4) . . . . ?
O1 Ni1 C31 C36 168.8(6) . . . . ?
P2 Ni1 C31 C36 83.1(4) . . . . ?
Cl1 Ni1 C31 C36 -83.7(4) . . . . ?
O1 Ni1 C31 C32 -14.1(10) . . . . ?
P2 Ni1 C31 C32 -99.8(3) . . . . ?
Cl1 Ni1 C31 C32 93.4(3) . . . . ?
C36 C31 C32 C33 -0.9(7) . . . . ?
Ni1 C31 C32 C33 -178.3(4) . . . . ?
C31 C32 C33 C34 0.2(9) . . . . ?
C32 C33 C34 C35 0.3(10) . . . . ?
C33 C34 C35 C36 0.1(9) . . . . ?
C32 C31 C36 C35 1.3(7) . . . . ?
Ni1 C31 C36 C35 178.3(4) . . . . ?
C34 C35 C36 C31 -0.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.077
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
