# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1476294'
_audit_update_record             
;
2016-04-26 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H58 Cl3 F6 Ni2 O P5 S2'
_chemical_formula_weight         1315.77

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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   'C2/c  '

loop_
_symmetry_equiv_pos_as_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'
'-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                   35.7408(15)
_cell_length_b                   13.3259(5)
_cell_length_c                   24.6081(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.220(3)
_cell_angle_gamma                90.00
_cell_volume                     11717.6(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    9800
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.0

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5408
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7583
_exptl_absorpt_correction_T_max  0.7800
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      230(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_decay_%        ?
_diffrn_reflns_number            138914
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.56
_reflns_number_total             13465
_reflns_number_gt                10745
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0413P)²+36.7310P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13465
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.875723(9) 0.31844(2) 0.382480(13) 0.02118(8) Uani 1 1 d . . .
Ni2 Ni 0.817340(9) 0.45989(2) 0.316264(13) 0.02091(8) Uani 1 1 d . . .
Cl1 Cl 0.75398(2) 0.38178(5) 0.28479(3) 0.03392(16) Uani 1 1 d . . .
P4 P 0.827305(19) 0.53437(5) 0.23927(3) 0.02329(14) Uani 1 1 d . . .
S2 S 0.825453(18) 0.41079(5) 0.40334(3) 0.02428(14) Uani 1 1 d . . .
P2 P 0.89946(2) 0.32652(5) 0.46466(3) 0.02679(15) Uani 1 1 d . . .
P3 P 0.783629(18) 0.59269(5) 0.33463(3) 0.02282(14) Uani 1 1 d . . .
P1 P 0.92566(2) 0.23393(5) 0.36342(3) 0.02748(16) Uani 1 1 d . . .
S1 S 0.860806(19) 0.34627(5) 0.29505(3) 0.02459(14) Uani 1 1 d . . .
P5 P 0.93035(2) -0.07148(6) 0.53416(3) 0.03648(18) Uani 1 1 d . . .
Cl2 Cl 1.00265(3) -0.23904(10) 0.38943(5) 0.0753(3) Uani 1 1 d . . .
Cl3 Cl 0.99650(5) -0.06236(13) 0.32132(6) 0.1033(5) Uani 1 1 d . . .
O1 O 0.83069(6) 0.18826(15) 0.37197(9) 0.0368(5) Uani 1 1 d . . .
C4 C 0.80872(7) 0.7035(2) 0.35937(11) 0.0259(6) Uani 1 1 d . . .
F5 F 0.89718(6) -0.02138(19) 0.49851(11) 0.0714(7) Uani 1 1 d . . .
C6 C 0.86799(9) 0.2994(2) 0.51957(11) 0.0323(6) Uani 1 1 d . . .
C7 C 0.82696(8) 0.4567(2) 0.17850(11) 0.0297(6) Uani 1 1 d . . .
F8 F 0.95634(6) 0.01912(17) 0.51774(10) 0.0667(7) Uani 1 1 d . . .
C9 C 0.96520(8) 0.3120(2) 0.34543(11) 0.0304(6) Uani 1 1 d . . .
C10 C 0.79163(8) 0.6331(2) 0.22655(11) 0.0310(6) Uani 1 1 d . . .
H10A H 0.8037 0.6991 0.2267 0.037 Uiso 1 1 calc R . .
H10B H 0.7798 0.6228 0.1907 0.037 Uiso 1 1 calc R . .
C11 C 0.74561(8) 0.5823(2) 0.38250(12) 0.0304(6) Uani 1 1 d . . .
C12 C 0.92098(8) 0.1396(2) 0.31073(12) 0.0321(6) Uani 1 1 d . . .
C13 C 0.91932(8) 0.4478(2) 0.48135(12) 0.0312(6) Uani 1 1 d . . .
C14 C 0.76183(7) 0.6301(2) 0.27005(11) 0.0276(6) Uani 1 1 d . . .
H14A H 0.7422 0.5820 0.2596 0.033 Uiso 1 1 calc R . .
H14B H 0.7503 0.6964 0.2736 0.033 Uiso 1 1 calc R . .
F15 F 0.91546(9) -0.0093(2) 0.58423(11) 0.0871(8) Uani 1 1 d . . .
C16 C 0.87110(8) 0.6037(2) 0.23850(12) 0.0305(6) Uani 1 1 d . . .
F17 F 0.90364(8) -0.16125(18) 0.54926(12) 0.0793(8) Uani 1 1 d . . .
C18 C 0.79032(8) 0.3137(2) 0.41605(13) 0.0381(7) Uani 1 1 d . . .
H18A H 0.7793 0.3263 0.4515 0.046 Uiso 1 1 calc R . .
H18B H 0.7703 0.3193 0.3884 0.046 Uiso 1 1 calc R . .
C19 C 0.81186(9) 0.1886(2) 0.31954(13) 0.0392(7) Uani 1 1 d . . .
H19A H 0.7888 0.2282 0.3217 0.047 Uiso 1 1 calc R . .
H19B H 0.8049 0.1197 0.3097 0.047 Uiso 1 1 calc R . .
C20 C 0.93989(9) 0.1663(2) 0.42525(12) 0.0377(7) Uani 1 1 d . . .
H20A H 0.9222 0.1120 0.4326 0.045 Uiso 1 1 calc R . .
H20B H 0.9648 0.1371 0.4211 0.045 Uiso 1 1 calc R . .
C21 C 1.00146(9) 0.2733(3) 0.34636(13) 0.0403(7) Uani 1 1 d . . .
H21A H 1.0056 0.2057 0.3556 0.048 Uiso 1 1 calc R . .
C22 C 0.84262(9) 0.3725(3) 0.53537(12) 0.0395(7) Uani 1 1 d . . .
H22A H 0.8441 0.4378 0.5212 0.047 Uiso 1 1 calc R . .
C23 C 0.80152(9) 0.7977(2) 0.33776(13) 0.0355(7) Uani 1 1 d . . .
H23A H 0.7846 0.8049 0.3082 0.043 Uiso 1 1 calc R . .
C24 C 0.96014(9) 0.4118(3) 0.33189(13) 0.0408(7) Uani 1 1 d . . .
H24A H 0.9359 0.4392 0.3315 0.049 Uiso 1 1 calc R . .
C25 C 0.85146(10) 0.7788(3) 0.42458(14) 0.0448(8) Uani 1 1 d . . .
H25A H 0.8683 0.7722 0.4542 0.054 Uiso 1 1 calc R . .
C26 C 0.94029(9) 0.2414(2) 0.47130(13) 0.0402(7) Uani 1 1 d . . .
H26A H 0.9635 0.2806 0.4707 0.048 Uiso 1 1 calc R . .
H26B H 0.9395 0.2058 0.5061 0.048 Uiso 1 1 calc R . .
F27 F 0.96225(8) -0.1173(2) 0.57008(14) 0.1071(12) Uani 1 1 d . . .
F28 F 0.94205(10) -0.1314(2) 0.48246(13) 0.1021(11) Uani 1 1 d . . .
C29 C 0.83428(9) 0.6947(2) 0.40244(13) 0.0378(7) Uani 1 1 d . . .
H29A H 0.8400 0.6310 0.4167 0.045 Uiso 1 1 calc R . .
C30 C 0.93316(10) 0.1595(2) 0.25878(13) 0.0432(8) Uani 1 1 d . . .
H30A H 0.9464 0.2189 0.2518 0.052 Uiso 1 1 calc R . .
C31 C 0.79313(10) 0.4241(3) 0.15633(13) 0.0425(8) Uani 1 1 d . . .
H31A H 0.7706 0.4424 0.1726 0.051 Uiso 1 1 calc R . .
C32 C 0.75315(10) 0.5789(3) 0.43747(14) 0.0536(10) Uani 1 1 d . . .
H32A H 0.7781 0.5799 0.4504 0.064 Uiso 1 1 calc R . .
C33 C 0.81932(10) 0.8816(2) 0.35985(15) 0.0458(8) Uani 1 1 d . . .
H33A H 0.8145 0.9453 0.3450 0.055 Uiso 1 1 calc R . .
C34 C 0.89123(9) 0.6171(2) 0.28660(13) 0.0388(7) Uani 1 1 d . . .
H34A H 0.8835 0.5851 0.3185 0.047 Uiso 1 1 calc R . .
C35 C 0.70872(9) 0.5791(3) 0.36457(14) 0.0410(7) Uani 1 1 d . . .
H35A H 0.7031 0.5791 0.3271 0.049 Uiso 1 1 calc R . .
C36 C 0.88311(10) 0.6522(3) 0.19182(15) 0.0482(9) Uani 1 1 d . . .
H36A H 0.8697 0.6438 0.1588 0.058 Uiso 1 1 calc R . .
C37 C 0.80558(9) 0.2069(2) 0.41536(14) 0.0428(8) Uani 1 1 d . . .
H37A H 0.8187 0.1937 0.4500 0.051 Uiso 1 1 calc R . .
H37B H 0.7846 0.1599 0.4123 0.051 Uiso 1 1 calc R . .
C38 C 0.91427(9) 0.5295(2) 0.44776(14) 0.0398(7) Uani 1 1 d . . .
H38A H 0.8989 0.5236 0.4164 0.048 Uiso 1 1 calc R . .
C39 C 0.84386(10) 0.8722(3) 0.40307(14) 0.0455(8) Uani 1 1 d . . .
H39A H 0.8555 0.9295 0.4180 0.055 Uiso 1 1 calc R . .
C40 C 0.90186(10) 0.0508(2) 0.32026(15) 0.0449(8) Uani 1 1 d . . .
H40A H 0.8933 0.0364 0.3552 0.054 Uiso 1 1 calc R . .
C41 C 0.96027(11) 0.5484(3) 0.53781(16) 0.0587(10) Uani 1 1 d . . .
H41A H 0.9765 0.5543 0.5682 0.070 Uiso 1 1 calc R . .
C42 C 1.03128(9) 0.3342(3) 0.33373(15) 0.0490(9) Uani 1 1 d . . .
H42A H 1.0557 0.3078 0.3347 0.059 Uiso 1 1 calc R . .
C43 C 0.94256(11) 0.4581(3) 0.52723(14) 0.0516(9) Uani 1 1 d . . .
H43A H 0.9462 0.4035 0.5510 0.062 Uiso 1 1 calc R . .
C44 C 0.95450(10) 0.6292(3) 0.50452(17) 0.0534(9) Uani 1 1 d . . .
H44A H 0.9663 0.6907 0.5124 0.064 Uiso 1 1 calc R . .
C45 C 0.83599(9) 0.2315(2) 0.27606(12) 0.0352(7) Uani 1 1 d . . .
H45A H 0.8202 0.2453 0.2439 0.042 Uiso 1 1 calc R . .
H45B H 0.8544 0.1808 0.2659 0.042 Uiso 1 1 calc R . .
C46 C 0.99012(10) 0.4721(3) 0.31899(16) 0.0526(9) Uani 1 1 d . . .
H46A H 0.9862 0.5397 0.3097 0.063 Uiso 1 1 calc R . .
C47 C 0.68009(10) 0.5759(3) 0.40116(16) 0.0512(9) Uani 1 1 d . . .
H47A H 0.6551 0.5756 0.3885 0.061 Uiso 1 1 calc R . .
C48 C 0.81518(10) 0.3484(4) 0.57212(14) 0.0594(11) Uani 1 1 d . . .
H48A H 0.7977 0.3971 0.5825 0.071 Uiso 1 1 calc R . .
C49 C 0.85991(10) 0.4260(3) 0.15466(14) 0.0466(8) Uani 1 1 d . . .
H49A H 0.8831 0.4454 0.1701 0.056 Uiso 1 1 calc R . .
C50 C 0.93145(10) 0.6201(3) 0.45953(17) 0.0531(9) Uani 1 1 d . . .
H50A H 0.9273 0.6756 0.4366 0.064 Uiso 1 1 calc R . .
C51 C 0.92586(12) 0.0922(3) 0.21714(16) 0.0565(10) Uani 1 1 d . . .
H51A H 0.9339 0.1066 0.1819 0.068 Uiso 1 1 calc R . .
C52 C 0.82521(15) 0.3373(3) 0.08585(16) 0.0640(12) Uani 1 1 d . . .
H52A H 0.8245 0.2984 0.0540 0.077 Uiso 1 1 calc R . .
C53 C 0.86625(13) 0.2041(3) 0.54199(14) 0.0550(10) Uani 1 1 d . . .
H53A H 0.8834 0.1545 0.5318 0.066 Uiso 1 1 calc R . .
C54 C 0.90705(12) 0.0045(3) 0.22676(17) 0.0601(11) Uani 1 1 d . . .
H54A H 0.9021 -0.0410 0.1983 0.072 Uiso 1 1 calc R . .
C55 C 0.83920(17) 0.1824(4) 0.57928(17) 0.0788(16) Uani 1 1 d . . .
H55A H 0.8385 0.1182 0.5951 0.095 Uiso 1 1 calc R . .
C56 C 0.72423(12) 0.5740(4) 0.47404(16) 0.0686(12) Uani 1 1 d . . .
H56A H 0.7297 0.5712 0.5116 0.082 Uiso 1 1 calc R . .
C57 C 1.02573(10) 0.4328(3) 0.31978(15) 0.0514(9) Uani 1 1 d . . .
H57A H 1.0462 0.4735 0.3108 0.062 Uiso 1 1 calc R . .
C58 C 0.89545(12) -0.0162(3) 0.27826(18) 0.0586(10) Uani 1 1 d . . .
H58A H 0.8830 -0.0769 0.2851 0.070 Uiso 1 1 calc R . .
C59 C 0.91438(11) 0.7122(3) 0.19370(19) 0.0638(11) Uani 1 1 d . . .
H59A H 0.9223 0.7449 0.1621 0.077 Uiso 1 1 calc R . .
C60 C 0.79261(13) 0.3644(3) 0.11008(15) 0.0581(10) Uani 1 1 d . . .
H60A H 0.7696 0.3423 0.0952 0.070 Uiso 1 1 calc R . .
C61 C 0.92272(11) 0.6774(3) 0.28800(18) 0.0563(10) Uani 1 1 d . . .
H61A H 0.9363 0.6862 0.3208 0.068 Uiso 1 1 calc R . .
C62 C 0.85876(13) 0.3670(3) 0.10817(16) 0.0636(11) Uani 1 1 d . . .
H62A H 0.8812 0.3473 0.0920 0.076 Uiso 1 1 calc R . .
C63 C 0.93419(11) 0.7245(3) 0.2418(2) 0.0634(11) Uani 1 1 d . . .
H63A H 0.9557 0.7652 0.2430 0.076 Uiso 1 1 calc R . .
C64 C 0.81356(13) 0.2523(4) 0.59361(16) 0.0749(15) Uani 1 1 d . . .
H64A H 0.7947 0.2355 0.6181 0.090 Uiso 1 1 calc R . .
C65 C 0.68781(11) 0.5731(3) 0.45575(17) 0.0603(11) Uani 1 1 d . . .
H65A H 0.6682 0.5707 0.4806 0.072 Uiso 1 1 calc R . .
C66 C 0.9908(2) -0.1113(4) 0.3843(2) 0.0984(19) Uani 1 1 d . . .
H66A H 0.9647 -0.1028 0.3944 0.118 Uiso 1 1 calc R . .
H66B H 1.0064 -0.0733 0.4103 0.118 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 P1 2.1700(8) . ?
Ni1 P2 2.1788(8) . ?
Ni1 S1 2.2364(7) . ?
Ni1 S2 2.2462(7) . ?
Ni1 O1 2.377(2) . ?
Ni2 P4 2.1749(8) . ?
Ni2 P3 2.1933(7) . ?
Ni2 S1 2.2390(7) . ?
Ni2 S2 2.2532(7) . ?
Ni2 Cl1 2.5955(8) . ?
P4 C16 1.818(3) . ?
P4 C7 1.819(3) . ?
P4 C10 1.854(3) . ?
S2 C18 1.835(3) . ?
P2 C13 1.809(3) . ?
P2 C6 1.813(3) . ?
P2 C26 1.853(3) . ?
P3 C4 1.825(3) . ?
P3 C11 1.823(3) . ?
P3 C14 1.824(3) . ?
P1 C12 1.811(3) . ?
P1 C9 1.817(3) . ?
P1 C20 1.831(3) . ?
S1 C45 1.824(3) . ?
P5 F27 1.553(2) . ?
P5 F28 1.566(3) . ?
P5 F8 1.581(2) . ?
P5 F17 1.580(2) . ?
P5 F15 1.586(3) . ?
P5 F5 1.605(2) . ?
Cl2 C66 1.758(6) . ?
Cl3 C66 1.697(5) . ?
O1 C37 1.431(4) . ?
O1 C19 1.442(4) . ?
C4 C23 1.385(4) . ?
C4 C29 1.389(4) . ?
C6 C53 1.387(5) . ?
C6 C22 1.391(4) . ?
C7 C31 1.385(4) . ?
C7 C49 1.388(4) . ?
C9 C24 1.383(4) . ?
C9 C21 1.394(4) . ?
C10 C14 1.527(4) . ?
C11 C32 1.374(5) . ?
C11 C35 1.382(4) . ?
C12 C30 1.385(4) . ?
C12 C40 1.388(4) . ?
C13 C38 1.376(4) . ?
C13 C43 1.394(4) . ?
C16 C34 1.384(4) . ?
C16 C36 1.394(4) . ?
C18 C37 1.524(5) . ?
C19 C45 1.502(5) . ?
C20 C26 1.511(4) . ?
C21 C42 1.380(5) . ?
C22 C48 1.386(5) . ?
C23 C33 1.391(4) . ?
C24 C46 1.381(5) . ?
C25 C29 1.384(4) . ?
C25 C39 1.378(5) . ?
C30 C51 1.383(5) . ?
C31 C60 1.389(5) . ?
C32 C56 1.386(5) . ?
C33 C39 1.370(5) . ?
C34 C61 1.383(5) . ?
C35 C47 1.378(5) . ?
C36 C59 1.374(5) . ?
C38 C50 1.382(5) . ?
C40 C58 1.382(5) . ?
C41 C44 1.365(6) . ?
C41 C43 1.382(5) . ?
C42 C57 1.371(6) . ?
C44 C50 1.371(5) . ?
C46 C57 1.376(5) . ?
C47 C65 1.366(6) . ?
C48 C64 1.387(7) . ?
C49 C62 1.389(5) . ?
C51 C54 1.371(5) . ?
C52 C62 1.367(6) . ?
C52 C60 1.368(6) . ?
C53 C55 1.378(6) . ?
C54 C58 1.370(6) . ?
C55 C64 1.358(7) . ?
C56 C65 1.368(6) . ?
C59 C63 1.377(6) . ?
C61 C63 1.368(6) . ?

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 85.44(3) . . ?
P1 Ni1 S1 93.35(3) . . ?
P2 Ni1 S1 164.75(3) . . ?
P1 Ni1 S2 177.79(3) . . ?
P2 Ni1 S2 93.35(3) . . ?
S1 Ni1 S2 87.33(3) . . ?
P1 Ni1 O1 98.97(6) . . ?
P2 Ni1 O1 112.73(6) . . ?
S1 Ni1 O1 82.49(5) . . ?
S2 Ni1 O1 83.20(6) . . ?
P4 Ni2 P3 84.96(3) . . ?
P4 Ni2 S1 88.75(3) . . ?
P3 Ni2 S1 168.69(3) . . ?
P4 Ni2 S2 160.18(3) . . ?
P3 Ni2 S2 95.65(3) . . ?
S1 Ni2 S2 87.10(3) . . ?
P4 Ni2 Cl1 94.65(3) . . ?
P3 Ni2 Cl1 84.57(3) . . ?
S1 Ni2 Cl1 105.34(3) . . ?
S2 Ni2 Cl1 105.14(3) . . ?
C16 P4 C7 105.75(14) . . ?
C16 P4 C10 103.11(13) . . ?
C7 P4 C10 105.82(13) . . ?
C16 P4 Ni2 113.46(10) . . ?
C7 P4 Ni2 117.26(9) . . ?
C10 P4 Ni2 110.25(9) . . ?
C18 S2 Ni1 101.89(11) . . ?
C18 S2 Ni2 107.00(10) . . ?
Ni1 S2 Ni2 91.67(3) . . ?
C13 P2 C6 104.80(14) . . ?
C13 P2 C26 102.86(15) . . ?
C6 P2 C26 108.18(15) . . ?
C13 P2 Ni1 113.45(10) . . ?
C6 P2 Ni1 116.53(10) . . ?
C26 P2 Ni1 109.99(10) . . ?
C4 P3 C11 102.33(13) . . ?
C4 P3 C14 105.51(13) . . ?
C11 P3 C14 105.87(13) . . ?
C4 P3 Ni2 116.95(9) . . ?
C11 P3 Ni2 119.48(9) . . ?
C14 P3 Ni2 105.49(9) . . ?
C12 P1 C9 106.45(13) . . ?
C12 P1 C20 105.85(14) . . ?
C9 P1 C20 106.28(14) . . ?
C12 P1 Ni1 116.82(10) . . ?
C9 P1 Ni1 113.78(10) . . ?
C20 P1 Ni1 106.92(10) . . ?
C45 S1 Ni1 102.25(10) . . ?
C45 S1 Ni2 106.90(10) . . ?
Ni1 S1 Ni2 92.31(3) . . ?
F27 P5 F28 93.2(2) . . ?
F27 P5 F8 90.98(14) . . ?
F28 P5 F8 90.76(16) . . ?
F27 P5 F17 90.50(16) . . ?
F28 P5 F17 88.75(16) . . ?
F8 P5 F17 178.46(15) . . ?
F27 P5 F15 91.00(19) . . ?
F28 P5 F15 175.56(19) . . ?
F8 P5 F15 90.47(16) . . ?
F17 P5 F15 89.91(16) . . ?
F27 P5 F5 178.1(2) . . ?
F28 P5 F5 88.56(18) . . ?
F8 P5 F5 88.50(12) . . ?
F17 P5 F5 90.03(14) . . ?
F15 P5 F5 87.21(15) . . ?
C37 O1 C19 112.3(2) . . ?
C37 O1 Ni1 103.06(17) . . ?
C19 O1 Ni1 113.40(17) . . ?
C23 C4 C29 118.9(3) . . ?
C23 C4 P3 121.3(2) . . ?
C29 C4 P3 119.8(2) . . ?
C53 C6 C22 119.7(3) . . ?
C53 C6 P2 120.9(3) . . ?
C22 C6 P2 119.2(2) . . ?
C31 C7 C49 118.9(3) . . ?
C31 C7 P4 119.5(2) . . ?
C49 C7 P4 121.6(2) . . ?
C24 C9 C21 118.4(3) . . ?
C24 C9 P1 120.7(2) . . ?
C21 C9 P1 120.8(2) . . ?
C14 C10 P4 110.52(18) . . ?
C32 C11 C35 118.6(3) . . ?
C32 C11 P3 120.4(2) . . ?
C35 C11 P3 121.0(2) . . ?
C30 C12 C40 119.0(3) . . ?
C30 C12 P1 120.1(2) . . ?
C40 C12 P1 120.6(2) . . ?
C38 C13 C43 118.5(3) . . ?
C38 C13 P2 121.6(2) . . ?
C43 C13 P2 119.7(2) . . ?
C10 C14 P3 109.06(18) . . ?
C34 C16 C36 118.8(3) . . ?
C34 C16 P4 119.3(2) . . ?
C36 C16 P4 121.7(2) . . ?
C37 C18 S2 114.2(2) . . ?
O1 C19 C45 112.0(2) . . ?
C26 C20 P1 107.2(2) . . ?
C42 C21 C9 120.1(3) . . ?
C48 C22 C6 119.7(4) . . ?
C4 C23 C33 119.9(3) . . ?
C9 C24 C46 121.1(3) . . ?
C29 C25 C39 119.9(3) . . ?
C20 C26 P2 110.1(2) . . ?
C25 C29 C4 120.8(3) . . ?
C51 C30 C12 120.1(3) . . ?
C7 C31 C60 119.9(3) . . ?
C11 C32 C56 120.5(3) . . ?
C39 C33 C23 120.7(3) . . ?
C61 C34 C16 120.3(3) . . ?
C47 C35 C11 120.6(3) . . ?
C59 C36 C16 120.4(3) . . ?
O1 C37 C18 113.6(2) . . ?
C13 C38 C50 120.9(3) . . ?
C33 C39 C25 119.9(3) . . ?
C58 C40 C12 119.9(3) . . ?
C44 C41 C43 120.7(3) . . ?
C57 C42 C21 120.8(3) . . ?
C41 C43 C13 120.0(3) . . ?
C41 C44 C50 119.7(3) . . ?
C19 C45 S1 114.9(2) . . ?
C57 C46 C24 119.9(4) . . ?
C65 C47 C35 120.4(3) . . ?
C22 C48 C64 119.9(4) . . ?
C7 C49 C62 120.3(4) . . ?
C44 C50 C38 120.2(3) . . ?
C54 C51 C30 120.7(4) . . ?
C62 C52 C60 119.8(3) . . ?
C55 C53 C6 119.7(4) . . ?
C51 C54 C58 119.4(3) . . ?
C64 C55 C53 121.1(4) . . ?
C65 C56 C32 120.3(4) . . ?
C42 C57 C46 119.8(3) . . ?
C54 C58 C40 120.9(4) . . ?
C63 C59 C36 120.1(4) . . ?
C52 C60 C31 120.8(4) . . ?
C63 C61 C34 120.3(4) . . ?
C52 C62 C49 120.4(4) . . ?
C59 C63 C61 120.1(3) . . ?
C55 C64 C48 120.0(4) . . ?
C47 C65 C56 119.6(3) . . ?
Cl3 C66 Cl2 113.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1899924'
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H65 Cl4 F12 N Ni2 P6 S2'
_chemical_formula_weight         1585.33

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'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'

_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                   13.2896(7)
_cell_length_b                   35.8764(18)
_cell_length_c                   14.5814(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5201(11)
_cell_angle_gamma                90.00
_cell_volume                     6892.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    940
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      20.48

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3240
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7587
_exptl_absorpt_correction_T_max  0.7927
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            96297
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12126
_reflns_number_gt                10037
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0440P)²+15.4330P] 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         12126
_refine_ls_number_parameters     929
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.010
_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
N1 N 0.5713(2) 0.45333(7) 1.14540(18) 0.0211(6) Uani 1 1 d . . .
Ni1 Ni 0.68293(3) 0.398827(11) 1.18409(3) 0.01852(11) Uani 1 1 d . . .
Ni2 Ni 0.49625(3) 0.366053(11) 1.27737(3) 0.01735(10) Uani 1 1 d . . .
S1 S 0.63009(6) 0.40219(2) 1.32201(5) 0.01983(17) Uani 1 1 d . . .
S2 S 0.53713(6) 0.36867(2) 1.13343(5) 0.01836(17) Uani 1 1 d . . .
P1 P 0.75598(7) 0.38364(2) 1.06431(6) 0.02239(19) Uani 1 1 d . . .
P2 P 0.83522(7) 0.41141(3) 1.25040(6) 0.0280(2) Uani 1 1 d . . .
P3 P 0.36020(6) 0.33262(2) 1.24167(6) 0.02058(19) Uani 1 1 d . . .
P4 P 0.47140(7) 0.35705(2) 1.42105(6) 0.02083(19) Uani 1 1 d . . .
P5 P 0.25130(8) 0.33950(3) 0.68609(7) 0.0321(2) Uani 1 1 d . . .
P6 P 0.21609(9) 0.46798(4) 1.26154(10) 0.0530(3) Uani 1 1 d . . .
C8 C 0.5073(3) 0.44093(9) 1.0592(2) 0.0245(7) Uani 1 1 d . . .
H8A H 0.5505 0.4391 1.0089 0.029 Uiso 1 1 calc R . .
H8B H 0.4549 0.4601 1.0410 0.029 Uiso 1 1 calc R . .
C9 C 0.8000(3) 0.33572(10) 1.0699(2) 0.0312(8) Uani 1 1 d . . .
C11 C 0.6125(3) 0.36057(10) 0.9211(2) 0.0311(8) Uani 1 1 d . . .
H11A H 0.6052 0.3396 0.9594 0.037 Uiso 1 1 calc R . .
C12 C 0.4553(2) 0.40373(9) 1.0685(2) 0.0236(7) Uani 1 1 d . . .
H12A H 0.4320 0.3939 1.0059 0.028 Uiso 1 1 calc R . .
H12B H 0.3945 0.4077 1.1000 0.028 Uiso 1 1 calc R . .
C14 C 0.5099(3) 0.45537(9) 1.2222(2) 0.0248(7) Uani 1 1 d . . .
H14A H 0.4550 0.4366 1.2125 0.030 Uiso 1 1 calc R . .
H14B H 0.4779 0.4803 1.2224 0.030 Uiso 1 1 calc R . .
C17 C 0.5575(3) 0.32272(9) 1.4785(2) 0.0250(7) Uani 1 1 d . . .
C18 C 0.2831(3) 0.33909(9) 1.1313(2) 0.0236(7) Uani 1 1 d . . .
C20 C 0.5724(3) 0.44866(9) 1.3149(2) 0.0251(7) Uani 1 1 d . . .
H20A H 0.5286 0.4514 1.3644 0.030 Uiso 1 1 calc R . .
H20B H 0.6266 0.4677 1.3252 0.030 Uiso 1 1 calc R . .
C21 C 0.5840(3) 0.40906(9) 1.5301(2) 0.0266(8) Uani 1 1 d . . .
H21A H 0.6400 0.3931 1.5248 0.032 Uiso 1 1 calc R . .
C22 C 0.4864(3) 0.39806(9) 1.4929(2) 0.0237(7) Uani 1 1 d . . .
C23 C 0.8498(3) 0.45603(11) 1.3104(3) 0.0351(9) Uani 1 1 d . . .
C24 C 0.1996(3) 0.36256(11) 1.1211(3) 0.0367(9) Uani 1 1 d . . .
H24A H 0.1797 0.3749 1.1735 0.044 Uiso 1 1 calc R . .
C25 C 0.5995(3) 0.44306(10) 1.5746(2) 0.0335(9) Uani 1 1 d . . .
H25A H 0.6661 0.4508 1.5987 0.040 Uiso 1 1 calc R . .
C26 C 0.3913(3) 0.28315(9) 1.2452(2) 0.0271(8) Uani 1 1 d . . .
C27 C 0.3120(3) 0.32218(10) 1.0532(2) 0.0331(9) Uani 1 1 d . . .
H27A H 0.3698 0.3064 1.0591 0.040 Uiso 1 1 calc R . .
C28 C 0.8910(3) 0.37898(11) 1.3393(3) 0.0344(9) Uani 1 1 d . . .
C29 C 0.6033(3) 0.29719(11) 1.4258(3) 0.0366(9) Uani 1 1 d . . .
H29A H 0.5952 0.2994 1.3603 0.044 Uiso 1 1 calc R . .
C30 C 0.5172(4) 0.46558(11) 1.5837(3) 0.0404(10) Uani 1 1 d . . .
H30A H 0.5275 0.4889 1.6145 0.049 Uiso 1 1 calc R . .
C31 C 0.6843(3) 0.48906(10) 1.0585(3) 0.0294(8) Uani 1 1 d . . .
H31A H 0.6879 0.4678 1.0201 0.035 Uiso 1 1 calc R . .
C32 C 0.6863(3) 0.38723(10) 0.9489(2) 0.0265(8) Uani 1 1 d . . .
C33 C 0.1731(3) 0.35075(12) 0.9578(3) 0.0431(10) Uani 1 1 d . . .
H33A H 0.1347 0.3544 0.8988 0.052 Uiso 1 1 calc R . .
C34 C 0.6254(3) 0.48751(9) 1.1300(2) 0.0257(8) Uani 1 1 d . . .
C35 C 0.6985(3) 0.41711(11) 0.8905(3) 0.0342(9) Uani 1 1 d . . .
H35A H 0.7505 0.4350 0.9072 0.041 Uiso 1 1 calc R . .
C36 C 0.4041(3) 0.42105(10) 1.5028(2) 0.0328(9) Uani 1 1 d . . .
H36A H 0.3373 0.4137 1.4783 0.039 Uiso 1 1 calc R . .
C38 C 0.4206(4) 0.45479(11) 1.5489(3) 0.0440(11) Uani 1 1 d . . .
H38A H 0.3647 0.4705 1.5565 0.053 Uiso 1 1 calc R . .
C39 C 0.5712(3) 0.31930(11) 1.5743(3) 0.0352(9) Uani 1 1 d . . .
H39A H 0.5396 0.3365 1.6111 0.042 Uiso 1 1 calc R . .
C40 C 0.4765(3) 0.27161(11) 1.2074(3) 0.0394(10) Uani 1 1 d . . .
H40A H 0.5172 0.2895 1.1815 0.047 Uiso 1 1 calc R . .
C41 C 0.2576(3) 0.32801(11) 0.9671(3) 0.0393(10) Uani 1 1 d . . .
H41A H 0.2783 0.3164 0.9142 0.047 Uiso 1 1 calc R . .
C42 C 0.8389(3) 0.34864(11) 1.3678(3) 0.0420(10) Uani 1 1 d . . .
H42A H 0.7724 0.3432 1.3387 0.050 Uiso 1 1 calc R . .
C43 C 0.5500(3) 0.36442(12) 0.8383(3) 0.0410(10) Uani 1 1 d . . .
H43A H 0.4997 0.3461 0.8198 0.049 Uiso 1 1 calc R . .
C44 C 0.7376(3) 0.52066(11) 1.0419(3) 0.0394(10) Uani 1 1 d . . .
H44A H 0.7777 0.5210 0.9925 0.047 Uiso 1 1 calc R . .
C45 C 0.6343(4) 0.42068(12) 0.8077(3) 0.0438(10) Uani 1 1 d . . .
H45A H 0.6418 0.4413 0.7684 0.053 Uiso 1 1 calc R . .
C46 C 0.1450(3) 0.36801(14) 1.0344(3) 0.0482(11) Uani 1 1 d . . .
H46A H 0.0874 0.3839 1.0280 0.058 Uiso 1 1 calc R . .
C47 C 0.7332(3) 0.55181(12) 1.0965(3) 0.0480(12) Uani 1 1 d . . .
H47A H 0.7701 0.5737 1.0854 0.058 Uiso 1 1 calc R . .
C48 C 0.8707(3) 0.41224(11) 1.0680(3) 0.0324(8) Uani 1 1 d . . .
H48A H 0.9140 0.4030 1.0226 0.039 Uiso 1 1 calc R . .
H48B H 0.8524 0.4385 1.0530 0.039 Uiso 1 1 calc R . .
C49 C 0.6306(4) 0.29090(13) 1.6160(3) 0.0491(11) Uani 1 1 d . . .
H49A H 0.6410 0.2890 1.6815 0.059 Uiso 1 1 calc R . .
C50 C 0.6609(4) 0.26837(12) 1.4689(3) 0.0507(12) Uani 1 1 d . . .
H50A H 0.6909 0.2505 1.4326 0.061 Uiso 1 1 calc R . .
C51 C 0.9896(3) 0.38645(13) 1.3813(3) 0.0448(10) Uani 1 1 d . . .
H51A H 1.0257 0.4074 1.3626 0.054 Uiso 1 1 calc R . .
C52 C 0.6211(3) 0.51888(10) 1.1848(3) 0.0370(9) Uani 1 1 d . . .
H52A H 0.5813 0.5186 1.2344 0.044 Uiso 1 1 calc R . .
C53 C 1.0341(4) 0.36291(15) 1.4506(3) 0.0568(13) Uani 1 1 d . . .
H53A H 1.1021 0.3673 1.4776 0.068 Uiso 1 1 calc R . .
C54 C 0.3323(3) 0.25710(10) 1.2825(3) 0.0379(9) Uani 1 1 d . . .
H54A H 0.2736 0.2646 1.3084 0.045 Uiso 1 1 calc R . .
C55 C 0.8385(3) 0.45795(12) 1.4034(3) 0.0431(10) Uani 1 1 d . . .
H55A H 0.8247 0.4359 1.4355 0.052 Uiso 1 1 calc R . .
C56 C 0.5603(3) 0.39471(13) 0.7824(3) 0.0438(10) Uani 1 1 d . . .
H56A H 0.5160 0.3976 0.7262 0.053 Uiso 1 1 calc R . .
C57 C 0.7578(3) 0.31028(11) 1.1253(3) 0.0427(10) Uani 1 1 d . . .
H57A H 0.7089 0.3184 1.1629 0.051 Uiso 1 1 calc R . .
C58 C 0.7862(4) 0.27295(12) 1.1265(4) 0.0584(13) Uani 1 1 d . . .
H58A H 0.7559 0.2555 1.1636 0.070 Uiso 1 1 calc R . .
C59 C 0.8717(4) 0.32354(13) 1.0165(3) 0.0530(12) Uani 1 1 d . . .
H59A H 0.9006 0.3406 0.9775 0.064 Uiso 1 1 calc R . .
C60 C 0.5028(4) 0.23427(12) 1.2068(3) 0.0518(12) Uani 1 1 d . . .
H60A H 0.5612 0.2266 1.1805 0.062 Uiso 1 1 calc R . .
C61 C 0.8472(4) 0.49177(16) 1.4502(4) 0.0646(15) Uani 1 1 d . . .
H61A H 0.8394 0.4931 1.5140 0.078 Uiso 1 1 calc R . .
C62 C 0.9262(3) 0.40948(13) 1.1643(3) 0.0400(10) Uani 1 1 d . . .
H62A H 0.9753 0.4303 1.1753 0.048 Uiso 1 1 calc R . .
H62B H 0.9646 0.3858 1.1712 0.048 Uiso 1 1 calc R . .
C63 C 0.2796(3) 0.34158(10) 1.3319(2) 0.0270(8) Uani 1 1 d . . .
H63A H 0.2512 0.3671 1.3251 0.032 Uiso 1 1 calc R . .
H63B H 0.2226 0.3236 1.3265 0.032 Uiso 1 1 calc R . .
C64 C 0.8700(4) 0.48810(12) 1.2636(4) 0.0585(14) Uani 1 1 d . . .
H64A H 0.8781 0.4870 1.1999 0.070 Uiso 1 1 calc R . .
C66 C 0.6749(4) 0.26544(13) 1.5634(3) 0.0530(12) Uani 1 1 d . . .
H66A H 0.7152 0.2458 1.5926 0.064 Uiso 1 1 calc R . .
C68 C 0.3594(4) 0.21946(12) 1.2819(3) 0.0535(12) Uani 1 1 d . . .
H68A H 0.3189 0.2014 1.3075 0.064 Uiso 1 1 calc R . .
C69 C 0.3436(3) 0.33749(10) 1.4255(2) 0.0285(8) Uani 1 1 d . . .
H69A H 0.3493 0.3108 1.4427 0.034 Uiso 1 1 calc R . .
H69B H 0.3106 0.3507 1.4731 0.034 Uiso 1 1 calc R . .
C70 C 0.8586(5) 0.26161(14) 1.0734(4) 0.0687(16) Uani 1 1 d . . .
H70A H 0.8788 0.2362 1.0740 0.082 Uiso 1 1 calc R . .
C71 C 0.6746(4) 0.55079(11) 1.1674(3) 0.0488(11) Uani 1 1 d . . .
H71A H 0.6707 0.5722 1.2051 0.059 Uiso 1 1 calc R . .
C72 C 0.8843(4) 0.32625(14) 1.4389(4) 0.0586(13) Uani 1 1 d . . .
H72A H 0.8481 0.3056 1.4591 0.070 Uiso 1 1 calc R . .
C73 C 0.9816(4) 0.33354(15) 1.4807(4) 0.0627(14) Uani 1 1 d . . .
H73A H 1.0118 0.3183 1.5301 0.075 Uiso 1 1 calc R . .
C74 C 0.9020(5) 0.28663(15) 1.0195(4) 0.0699(16) Uani 1 1 d . . .
H74A H 0.9530 0.2786 0.9839 0.084 Uiso 1 1 calc R . .
C75 C 0.8782(5) 0.52143(15) 1.3097(5) 0.0811(19) Uani 1 1 d . . .
H75A H 0.8917 0.5435 1.2774 0.097 Uiso 1 1 calc R . .
C76 C 0.4438(4) 0.20841(12) 1.2447(4) 0.0564(13) Uani 1 1 d . . .
H76A H 0.4618 0.1828 1.2450 0.068 Uiso 1 1 calc R . .
C80 C 0.8673(4) 0.52336(16) 1.4020(5) 0.080(2) Uani 1 1 d . . .
H80A H 0.8737 0.5467 1.4329 0.096 Uiso 1 1 calc R . .
F1 F 0.3621(2) 0.33028(11) 0.6634(2) 0.0820(10) Uani 1 1 d . . .
F2 F 0.2970(2) 0.36295(7) 0.77410(17) 0.0557(7) Uani 1 1 d . . .
F3 F 0.2543(3) 0.30305(7) 0.74830(17) 0.0690(9) Uani 1 1 d . . .
F4 F 0.1404(2) 0.34737(9) 0.7082(2) 0.0747(9) Uani 1 1 d . . .
F5 F 0.20647(18) 0.31530(7) 0.59831(15) 0.0465(6) Uani 1 1 d . . .
F6 F 0.2472(3) 0.37510(8) 0.6225(2) 0.0767(10) Uani 1 1 d . . .
C81 C 0.9259(9) 0.4079(3) 1.6991(7) 0.096(3) Uani 0.679(4) 1 d PU A 1
H81A H 0.9106 0.4346 1.6870 0.115 Uiso 0.679(4) 1 calc PR A 1
H81B H 0.9847 0.4011 1.6672 0.115 Uiso 0.679(4) 1 calc PR A 1
C82 C 0.9827(9) 0.2566(4) 1.2983(11) 0.101(3) Uani 0.679(4) 1 d PU A 1
H82A H 0.9642 0.2357 1.2553 0.121 Uiso 0.679(4) 1 calc PR A 1
H82B H 0.9205 0.2658 1.3215 0.121 Uiso 0.679(4) 1 calc PR A 1
Cl3 Cl 1.04090(18) 0.29287(7) 1.2418(2) 0.0738(8) Uani 0.679(4) 1 d PU A 1
Cl4 Cl 1.0742(3) 0.24198(9) 1.3924(2) 0.1182(13) Uani 0.679(4) 1 d PU A 1
Cl1 Cl 0.9573(4) 0.40083(13) 1.8189(3) 0.0725(10) Uani 0.679(4) 1 d PU A 1
Cl2 Cl 0.8238(3) 0.38168(10) 1.6560(3) 0.1141(14) Uani 0.679(4) 1 d PU A 1
F7 F 0.1375(6) 0.4538(3) 1.1835(7) 0.128(3) Uani 0.679(4) 1 d PU A 1
F8 F 0.2882(4) 0.43275(13) 1.2564(6) 0.0932(19) Uani 0.679(4) 1 d PU A 1
F9 F 0.1676(8) 0.4461(3) 1.3382(8) 0.156(4) Uani 0.679(4) 1 d PU A 1
F10 F 0.3017(7) 0.4820(2) 1.3401(6) 0.111(3) Uani 0.679(4) 1 d PU A 1
F11 F 0.1472(9) 0.5001(4) 1.2834(8) 0.150(4) Uani 0.679(4) 1 d PU A 1
F12 F 0.2715(7) 0.4901(3) 1.1906(5) 0.092(3) Uani 0.679(4) 1 d PU A 1
C81' C 0.8812(17) 0.4221(7) 1.7286(13) 0.086(5) Uani 0.321(4) 1 d PU A 2
H81C H 0.8137 0.4175 1.7482 0.103 Uiso 0.321(4) 1 calc PR A 2
H81D H 0.8834 0.4488 1.7117 0.103 Uiso 0.321(4) 1 calc PR A 2
C82' C 0.952(3) 0.2466(10) 1.322(3) 0.124(5) Uani 0.321(4) 1 d PU A 2
H82C H 0.8885 0.2613 1.3183 0.148 Uiso 0.321(4) 1 calc PR A 2
H82D H 0.9402 0.2244 1.2812 0.148 Uiso 0.321(4) 1 calc PR A 2
Cl3' Cl 1.0497(8) 0.2728(3) 1.2936(8) 0.151(3) Uani 0.321(4) 1 d PU A 2
Cl4' Cl 0.9987(9) 0.23394(19) 1.4381(8) 0.155(3) Uani 0.321(4) 1 d PU A 2
Cl1' Cl 0.9720(13) 0.4149(4) 1.8244(11) 0.149(6) Uani 0.321(4) 1 d PU A 2
Cl2' Cl 0.8881(8) 0.3963(3) 1.6288(5) 0.124(3) Uani 0.321(4) 1 d PU A 2
F7' F 0.1150(11) 0.4783(5) 1.1897(14) 0.109(5) Uani 0.321(4) 1 d PU A 2
F8' F 0.2590(9) 0.4455(4) 1.1784(9) 0.083(3) Uani 0.321(4) 1 d PU A 2
F9' F 0.1623(12) 0.4307(4) 1.2847(14) 0.101(4) Uani 0.321(4) 1 d PU A 2
F10' F 0.3157(11) 0.4613(5) 1.3220(10) 0.093(4) Uani 0.321(4) 1 d PU A 2
F11' F 0.1805(18) 0.4958(7) 1.3270(15) 0.126(6) Uani 0.321(4) 1 d PU A 2
F12' F 0.2638(17) 0.5022(5) 1.2232(14) 0.102(6) Uani 0.321(4) 1 d PU A 2


_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
N1 C34 1.453(4) . ?
N1 C14 1.472(4) . ?
N1 C8 1.491(4) . ?
Ni1 P2 2.1731(10) . ?
Ni1 P1 2.1756(10) . ?
Ni1 S1 2.2185(9) . ?
Ni1 S2 2.2574(9) . ?
Ni2 P3 2.1754(9) . ?
Ni2 P4 2.1873(9) . ?
Ni2 S1 2.2282(9) . ?
Ni2 S2 2.2378(9) . ?
S1 C20 1.832(3) . ?
S2 C12 1.842(3) . ?
P1 C9 1.815(4) . ?
P1 C32 1.816(3) . ?
P1 C48 1.832(4) . ?
P2 C23 1.822(4) . ?
P2 C28 1.825(4) . ?
P2 C62 1.855(4) . ?
P3 C18 1.806(3) . ?
P3 C26 1.822(3) . ?
P3 C63 1.830(3) . ?
P4 C22 1.802(3) . ?
P4 C17 1.811(3) . ?
P4 C69 1.846(4) . ?
P5 F6 1.575(3) . ?
P5 F4 1.575(3) . ?
P5 F1 1.586(3) . ?
P5 F2 1.587(2) . ?
P5 F3 1.589(3) . ?
P5 F5 1.596(2) . ?
P6 F11' 1.50(2) . ?
P6 F10' 1.510(14) . ?
P6 F12' 1.521(17) . ?
P6 F7 1.527(7) . ?
P6 F11 1.531(10) . ?
P6 F12 1.563(9) . ?
P6 F9 1.571(8) . ?
P6 F9' 1.573(15) . ?
P6 F10 1.588(8) . ?
P6 F8 1.594(5) . ?
P6 F8' 1.620(10) . ?
P6 F7' 1.634(14) . ?
C8 C12 1.517(5) . ?
C9 C59 1.377(6) . ?
C9 C57 1.386(6) . ?
C11 C43 1.381(5) . ?
C11 C32 1.391(5) . ?
C14 C20 1.511(5) . ?
C17 C29 1.387(5) . ?
C17 C39 1.390(5) . ?
C18 C24 1.385(5) . ?
C18 C27 1.388(5) . ?
C21 C25 1.385(5) . ?
C21 C22 1.395(5) . ?
C22 C36 1.393(5) . ?
C23 C64 1.381(6) . ?
C23 C55 1.385(6) . ?
C24 C46 1.387(6) . ?
C25 C30 1.381(6) . ?
C26 C54 1.377(5) . ?
C26 C40 1.385(5) . ?
C27 C41 1.380(5) . ?
C28 C42 1.382(6) . ?
C28 C51 1.398(5) . ?
C29 C50 1.387(6) . ?
C30 C38 1.373(6) . ?
C31 C44 1.375(5) . ?
C31 C34 1.385(5) . ?
C32 C35 1.392(5) . ?
C33 C46 1.370(6) . ?
C33 C41 1.380(6) . ?
C34 C52 1.386(5) . ?
C35 C45 1.390(5) . ?
C36 C38 1.388(6) . ?
C39 C49 1.380(5) . ?
C40 C60 1.385(6) . ?
C42 C72 1.386(6) . ?
C43 C56 1.375(6) . ?
C44 C47 1.378(6) . ?
C45 C56 1.370(6) . ?
C47 C71 1.374(7) . ?
C48 C62 1.501(5) . ?
C49 C66 1.373(6) . ?
C50 C66 1.371(6) . ?
C51 C53 1.389(6) . ?
C52 C71 1.389(5) . ?
C53 C73 1.368(7) . ?
C54 C68 1.398(6) . ?
C55 C61 1.390(6) . ?
C57 C58 1.391(6) . ?
C58 C70 1.374(7) . ?
C59 C74 1.383(7) . ?
C60 C76 1.377(7) . ?
C61 C80 1.378(8) . ?
C63 C69 1.518(5) . ?
C64 C75 1.369(7) . ?
C68 C76 1.366(7) . ?
C70 C74 1.369(8) . ?
C72 C73 1.380(7) . ?
C75 C80 1.375(9) . ?
C81 Cl2 1.702(13) . ?
C81 Cl1 1.760(11) . ?
C82 Cl3 1.770(11) . ?
C82 Cl4 1.789(15) . ?
C81' Cl2' 1.74(2) . ?
C81' Cl1' 1.74(3) . ?
C82' Cl4' 1.79(4) . ?
C82' Cl3' 1.69(3) . ?

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
C34 N1 C14 114.2(3) . . ?
C34 N1 C8 111.1(3) . . ?
C14 N1 C8 110.2(3) . . ?
P2 Ni1 P1 85.51(4) . . ?
P2 Ni1 S1 88.41(4) . . ?
P1 Ni1 S1 165.64(4) . . ?
P2 Ni1 S2 162.69(4) . . ?
P1 Ni1 S2 94.09(3) . . ?
S1 Ni1 S2 87.86(3) . . ?
P3 Ni2 P4 85.57(3) . . ?
P3 Ni2 S1 175.84(4) . . ?
P4 Ni2 S1 91.20(3) . . ?
P3 Ni2 S2 95.45(3) . . ?
P4 Ni2 S2 171.99(4) . . ?
S1 Ni2 S2 88.11(3) . . ?
C20 S1 Ni1 100.25(11) . . ?
C20 S1 Ni2 101.60(12) . . ?
Ni1 S1 Ni2 92.23(3) . . ?
C12 S2 Ni2 108.15(12) . . ?
C12 S2 Ni1 105.36(11) . . ?
Ni2 S2 Ni1 90.95(3) . . ?
C9 P1 C32 103.36(16) . . ?
C9 P1 C48 105.48(18) . . ?
C32 P1 C48 108.01(17) . . ?
C9 P1 Ni1 112.12(13) . . ?
C32 P1 Ni1 119.93(12) . . ?
C48 P1 Ni1 107.03(13) . . ?
C23 P2 C28 102.21(18) . . ?
C23 P2 C62 108.65(19) . . ?
C28 P2 C62 102.53(18) . . ?
C23 P2 Ni1 115.50(13) . . ?
C28 P2 Ni1 116.82(13) . . ?
C62 P2 Ni1 110.05(13) . . ?
C18 P3 C26 104.53(15) . . ?
C18 P3 C63 107.50(16) . . ?
C26 P3 C63 107.62(17) . . ?
C18 P3 Ni2 119.95(11) . . ?
C26 P3 Ni2 110.60(12) . . ?
C63 P3 Ni2 106.10(12) . . ?
C22 P4 C17 105.72(16) . . ?
C22 P4 C69 108.82(17) . . ?
C17 P4 C69 104.70(16) . . ?
C22 P4 Ni2 114.66(11) . . ?
C17 P4 Ni2 112.23(12) . . ?
C69 P4 Ni2 110.15(12) . . ?
F6 P5 F4 90.8(2) . . ?
F6 P5 F1 90.4(2) . . ?
F4 P5 F1 178.25(19) . . ?
F6 P5 F2 91.49(15) . . ?
F4 P5 F2 90.49(16) . . ?
F1 P5 F2 90.70(16) . . ?
F6 P5 F3 178.72(16) . . ?
F4 P5 F3 89.13(19) . . ?
F1 P5 F3 89.6(2) . . ?
F2 P5 F3 89.79(14) . . ?
F6 P5 F5 89.36(15) . . ?
F4 P5 F5 90.02(15) . . ?
F1 P5 F5 88.76(15) . . ?
F2 P5 F5 179.00(16) . . ?
F3 P5 F5 89.35(14) . . ?
F11' P6 F10' 93.4(10) . . ?
F11' P6 F12' 83.0(13) . . ?
F10' P6 F12' 88.1(12) . . ?
F11' P6 F7 116.9(9) . . ?
F10' P6 F7 147.6(8) . . ?
F12' P6 F7 105.8(9) . . ?
F11' P6 F11 28.3(8) . . ?
F10' P6 F11 120.0(8) . . ?
F12' P6 F11 76.1(10) . . ?
F7 P6 F11 92.1(5) . . ?
F11' P6 F12 107.4(12) . . ?
F10' P6 F12 90.8(6) . . ?
F12' P6 F12 24.8(7) . . ?
F7 P6 F12 90.6(5) . . ?
F11 P6 F12 95.9(6) . . ?
F11' P6 F9 71.7(11) . . ?
F10' P6 F9 85.1(7) . . ?
F12' P6 F9 153.3(8) . . ?
F7 P6 F9 93.5(6) . . ?
F11 P6 F9 85.1(6) . . ?
F12 P6 F9 175.8(6) . . ?
F11' P6 F9' 103.7(12) . . ?
F10' P6 F9' 97.4(10) . . ?
F12' P6 F9' 171.0(10) . . ?
F7 P6 F9' 66.0(8) . . ?
F11 P6 F9' 107.0(8) . . ?
F12 P6 F9' 147.2(7) . . ?
F9 P6 F9' 35.2(6) . . ?
F11' P6 F10 65.6(9) . . ?
F10' P6 F10 30.4(7) . . ?
F12' P6 F10 73.5(9) . . ?
F7 P6 F10 177.4(5) . . ?
F11 P6 F10 90.2(5) . . ?
F12 P6 F10 87.8(5) . . ?
F9 P6 F10 88.1(6) . . ?
F9' P6 F10 114.6(8) . . ?
F11' P6 F8 143.1(9) . . ?
F10' P6 F8 54.2(7) . . ?
F12' P6 F8 109.9(8) . . ?
F7 P6 F8 93.4(4) . . ?
F11 P6 F8 170.5(5) . . ?
F12 P6 F8 91.9(4) . . ?
F9 P6 F8 86.7(4) . . ?
F9' P6 F8 68.3(6) . . ?
F10 P6 F8 84.6(4) . . ?
F11' P6 F8' 168.1(12) . . ?
F10' P6 F8' 89.5(8) . . ?
F12' P6 F8' 85.5(7) . . ?
F7 P6 F8' 63.3(5) . . ?
F11 P6 F8' 144.0(7) . . ?
F12 P6 F8' 60.9(5) . . ?
F9 P6 F8' 120.1(6) . . ?
F9' P6 F8' 87.3(7) . . ?
F10 P6 F8' 114.1(6) . . ?
F8 P6 F8' 45.4(5) . . ?
F11' P6 F7' 87.5(10) . . ?
F10' P6 F7' 173.8(9) . . ?
F12' P6 F7' 86.0(11) . . ?
F7 P6 F7' 34.2(6) . . ?
F11 P6 F7' 60.0(8) . . ?
F12 P6 F7' 83.1(7) . . ?
F9 P6 F7' 100.9(8) . . ?
F9' P6 F7' 88.3(9) . . ?
F10 P6 F7' 147.4(8) . . ?
F8 P6 F7' 126.7(8) . . ?
F8' P6 F7' 88.5(9) . . ?
N1 C8 C12 113.8(3) . . ?
C59 C9 C57 118.9(4) . . ?
C59 C9 P1 121.2(3) . . ?
C57 C9 P1 119.8(3) . . ?
C43 C11 C32 120.4(4) . . ?
C8 C12 S2 113.6(2) . . ?
N1 C14 C20 112.2(3) . . ?
C29 C17 C39 119.4(3) . . ?
C29 C17 P4 119.3(3) . . ?
C39 C17 P4 121.1(3) . . ?
C24 C18 C27 118.8(3) . . ?
C24 C18 P3 121.8(3) . . ?
C27 C18 P3 119.3(3) . . ?
C14 C20 S1 111.9(2) . . ?
C25 C21 C22 120.4(3) . . ?
C36 C22 C21 119.7(3) . . ?
C36 C22 P4 121.0(3) . . ?
C21 C22 P4 118.9(3) . . ?
C64 C23 C55 119.6(4) . . ?
C64 C23 P2 120.7(3) . . ?
C55 C23 P2 119.7(3) . . ?
C18 C24 C46 119.9(4) . . ?
C30 C25 C21 119.3(4) . . ?
C54 C26 C40 119.4(3) . . ?
C54 C26 P3 122.2(3) . . ?
C40 C26 P3 118.3(3) . . ?
C41 C27 C18 120.8(4) . . ?
C42 C28 C51 119.8(4) . . ?
C42 C28 P2 122.9(3) . . ?
C51 C28 P2 117.3(3) . . ?
C17 C29 C50 119.8(4) . . ?
C38 C30 C25 120.9(4) . . ?
C44 C31 C34 121.4(4) . . ?
C35 C32 C11 119.1(3) . . ?
C35 C32 P1 122.3(3) . . ?
C11 C32 P1 118.4(3) . . ?
C46 C33 C41 119.5(4) . . ?
C52 C34 C31 118.1(3) . . ?
C52 C34 N1 122.5(3) . . ?
C31 C34 N1 119.3(3) . . ?
C32 C35 C45 119.6(4) . . ?
C38 C36 C22 119.4(4) . . ?
C30 C38 C36 120.4(4) . . ?
C49 C39 C17 119.9(4) . . ?
C26 C40 C60 120.8(4) . . ?
C27 C41 C33 120.1(4) . . ?
C28 C42 C72 119.7(4) . . ?
C56 C43 C11 120.1(4) . . ?
C31 C44 C47 120.3(4) . . ?
C56 C45 C35 120.6(4) . . ?
C33 C46 C24 120.9(4) . . ?
C71 C47 C44 119.0(4) . . ?
C62 C48 P1 107.2(3) . . ?
C66 C49 C39 120.5(4) . . ?
C66 C50 C29 120.5(4) . . ?
C53 C51 C28 119.2(4) . . ?
C34 C52 C71 120.2(4) . . ?
C73 C53 C51 121.0(4) . . ?
C26 C54 C68 119.5(4) . . ?
C23 C55 C61 120.8(5) . . ?
C45 C56 C43 120.1(4) . . ?
C9 C57 C58 120.7(4) . . ?
C70 C58 C57 119.2(5) . . ?
C9 C59 C74 120.4(5) . . ?
C76 C60 C40 119.4(4) . . ?
C80 C61 C55 118.5(5) . . ?
C48 C62 P2 110.2(3) . . ?
C69 C63 P3 108.5(2) . . ?
C75 C64 C23 119.6(5) . . ?
C50 C66 C49 119.9(4) . . ?
C76 C68 C54 120.6(4) . . ?
C63 C69 P4 110.0(2) . . ?
C58 C70 C74 120.5(4) . . ?
C47 C71 C52 120.9(4) . . ?
C73 C72 C42 120.8(5) . . ?
C53 C73 C72 119.5(4) . . ?
C70 C74 C59 120.2(5) . . ?
C64 C75 C80 120.8(5) . . ?
C68 C76 C60 120.3(4) . . ?
C61 C80 C75 120.7(5) . . ?
Cl2 C81 Cl1 111.2(7) . . ?
Cl3 C82 Cl4 106.2(6) . . ?
Cl2' C81' Cl1' 119.0(13) . . ?
Cl4' C82' Cl3' 101(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1899923'
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H59 Cl F6 N Ni2 P5 S3'
_chemical_formula_weight         1287.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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'
'-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                   35.436(4)
_cell_length_b                   13.4228(15)
_cell_length_c                   24.186(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.00
_cell_angle_gamma                90.00
_cell_volume                     11502(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9800
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.0

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5312
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7518
_exptl_absorpt_correction_T_max  0.8393
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            77349
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10108
_reflns_number_gt                8707
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0937P)²+86.9961P] 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         10108
_refine_ls_number_parameters     685
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1653
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.014
_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 0.181973(14) 0.55113(4) 0.18099(2) 0.01914(14) Uani 1 1 d . . .
Ni2 Ni 0.124326(14) 0.69326(4) 0.11227(2) 0.01960(15) Uani 1 1 d . . .
P2 P 0.21628(3) 0.41960(8) 0.16282(4) 0.0208(2) Uani 1 1 d . . .
S2 S 0.17359(3) 0.59477(7) 0.09234(4) 0.0211(2) Uani 1 1 d . . .
P1 P 0.17284(3) 0.47995(8) 0.26045(4) 0.0209(2) Uani 1 1 d . . .
S1 S 0.13796(3) 0.66469(7) 0.20161(4) 0.0238(2) Uani 1 1 d . . .
Cl1 Cl 0.24559(3) 0.63406(8) 0.21105(4) 0.0285(2) Uani 1 1 d . . .
P4 P 0.09942(3) 0.67136(8) 0.03075(4) 0.0258(2) Uani 1 1 d . . .
S3 S 0.16472(3) 0.83597(8) 0.10961(5) 0.0338(3) Uani 1 1 d . . .
P3 P 0.07186(3) 0.76719(9) 0.13154(5) 0.0303(3) Uani 1 1 d . . .
C2 C 0.17286(13) 0.5586(3) 0.32177(17) 0.0264(9) Uani 1 1 d . . .
C3 C 0.13162(14) 0.6952(3) -0.02560(18) 0.0309(10) Uani 1 1 d . . .
C4 C 0.23904(12) 0.3875(3) 0.22814(18) 0.0263(9) Uani 1 1 d . . .
H4A H 0.2515 0.3218 0.2251 0.032 Uiso 1 1 calc R . .
H4B H 0.2586 0.4377 0.2376 0.032 Uiso 1 1 calc R . .
C5 C 0.19124(11) 0.3074(3) 0.14105(17) 0.0231(8) Uani 1 1 d . . .
C6 C 0.09094(17) 0.9570(4) 0.1732(3) 0.0523(14) Uani 1 1 d . . .
H6A H 0.0974 0.9739 0.1364 0.063 Uiso 1 1 calc R . .
C7 C 0.21220(12) 0.6802(4) 0.07602(19) 0.0313(10) Uani 1 1 d . . .
H7A H 0.2302 0.6813 0.1078 0.038 Uiso 1 1 calc R . .
H7B H 0.2258 0.6530 0.0439 0.038 Uiso 1 1 calc R . .
C8 C 0.05817(15) 0.7541(4) 0.0229(2) 0.0437(13) Uani 1 1 d . . .
H8A H 0.0591 0.7886 -0.0132 0.052 Uiso 1 1 calc R . .
H8B H 0.0348 0.7138 0.0235 0.052 Uiso 1 1 calc R . .
C10 C 0.12885(12) 0.4100(3) 0.26257(18) 0.0267(9) Uani 1 1 d . . .
C11 C 0.08003(12) 0.5492(4) 0.01693(18) 0.0293(10) Uani 1 1 d . . .
C12 C 0.03274(13) 0.6873(3) 0.15245(17) 0.0294(9) Uani 1 1 d . . .
C13 C 0.25370(13) 0.4294(3) 0.11201(19) 0.0300(10) Uani 1 1 d . . .
C14 C 0.20704(14) 0.5925(4) 0.34290(19) 0.0354(11) Uani 1 1 d . . .
H14A H 0.2300 0.5750 0.3256 0.042 Uiso 1 1 calc R . .
C15 C 0.20939(12) 0.3841(3) 0.27354(18) 0.0275(9) Uani 1 1 d . . .
H15A H 0.2217 0.3961 0.3100 0.033 Uiso 1 1 calc R . .
H15B H 0.1975 0.3174 0.2743 0.033 Uiso 1 1 calc R . .
C16 C 0.18025(15) 0.1315(4) 0.1459(2) 0.0414(12) Uani 1 1 d . . .
H16A H 0.1851 0.0690 0.1630 0.050 Uiso 1 1 calc R . .
C17 C 0.08571(13) 0.4718(4) 0.0534(2) 0.0356(11) Uani 1 1 d . . .
H17A H 0.1016 0.4814 0.0850 0.043 Uiso 1 1 calc R . .
C18 C 0.10902(13) 0.3955(3) 0.2140(2) 0.0322(10) Uani 1 1 d . . .
H18A H 0.1174 0.4260 0.1809 0.039 Uiso 1 1 calc R . .
C19 C 0.20100(14) 0.7843(4) 0.0632(2) 0.0410(12) Uani 1 1 d . . .
H19A H 0.1912 0.7871 0.0246 0.049 Uiso 1 1 calc R . .
H19B H 0.2237 0.8271 0.0655 0.049 Uiso 1 1 calc R . .
C20 C 0.19815(13) 0.2161(3) 0.16560(19) 0.0302(10) Uani 1 1 d . . .
H20A H 0.2153 0.2114 0.1962 0.036 Uiso 1 1 calc R . .
C21 C 0.15729(13) 0.6205(4) -0.04033(17) 0.0315(10) Uani 1 1 d . . .
H21A H 0.1551 0.5553 -0.0255 0.038 Uiso 1 1 calc R . .
C22 C 0.07532(15) 0.8635(4) 0.1850(2) 0.0416(12) Uani 1 1 d . . .
C23 C 0.16343(14) 0.7780(3) 0.22140(19) 0.0337(10) Uani 1 1 d . . .
H23A H 0.1448 0.8286 0.2330 0.040 Uiso 1 1 calc R . .
H23B H 0.1798 0.7629 0.2539 0.040 Uiso 1 1 calc R . .
C24 C 0.11624(14) 0.3645(4) 0.3106(2) 0.0435(13) Uani 1 1 d . . .
H24A H 0.1298 0.3736 0.3444 0.052 Uiso 1 1 calc R . .
C25 C 0.15586(14) 0.1369(4) 0.1024(2) 0.0389(11) Uani 1 1 d . . .
H25A H 0.1439 0.0781 0.0889 0.047 Uiso 1 1 calc R . .
C26 C -0.03356(14) 0.6653(5) 0.1684(2) 0.0473(13) Uani 1 1 d . . .
H26A H -0.0584 0.6919 0.1692 0.057 Uiso 1 1 calc R . .
C27 C 0.24492(16) 0.4319(4) 0.0561(2) 0.0446(12) Uani 1 1 d . . .
H27A H 0.2193 0.4286 0.0439 0.053 Uiso 1 1 calc R . .
C28 C 0.07687(15) 0.3367(4) 0.2130(2) 0.0458(13) Uani 1 1 d . . .
H28A H 0.0632 0.3270 0.1793 0.055 Uiso 1 1 calc R . .
C29 C 0.16560(13) 0.3126(3) 0.0974(2) 0.0324(10) Uani 1 1 d . . .
H29A H 0.1599 0.3752 0.0810 0.039 Uiso 1 1 calc R . .
C30 C 0.06853(16) 0.3795(4) 0.0447(3) 0.0475(13) Uani 1 1 d . . .
H30A H 0.0731 0.3261 0.0696 0.057 Uiso 1 1 calc R . .
C32 C 0.1750(2) 0.6778(4) 0.4156(2) 0.0530(15) Uani 1 1 d . . .
H32A H 0.1760 0.7166 0.4485 0.064 Uiso 1 1 calc R . .
C35 C 0.18832(15) 0.8239(4) 0.1752(2) 0.0412(12) Uani 1 1 d . . .
H35A H 0.2109 0.7816 0.1707 0.049 Uiso 1 1 calc R . .
H35B H 0.1970 0.8906 0.1874 0.049 Uiso 1 1 calc R . .
C36 C -0.02765(15) 0.5680(5) 0.1813(2) 0.0479(13) Uani 1 1 d . . .
H36A H -0.0483 0.5272 0.1913 0.057 Uiso 1 1 calc R . .
C37 C 0.03867(16) 0.4443(5) -0.0365(2) 0.0507(15) Uani 1 1 d . . .
H37A H 0.0221 0.4352 -0.0675 0.061 Uiso 1 1 calc R . .
C38 C -0.00369(14) 0.7261(4) 0.1541(2) 0.0425(12) Uani 1 1 d . . .
H38A H -0.0080 0.7942 0.1454 0.051 Uiso 1 1 calc R . .
C40 C 0.03821(14) 0.5892(4) 0.1650(2) 0.0370(11) Uani 1 1 d . . .
H40A H 0.0629 0.5620 0.1636 0.044 Uiso 1 1 calc R . .
C41 C 0.06608(19) 0.8416(4) 0.2387(3) 0.0561(16) Uani 1 1 d . . .
H41A H 0.0551 0.7788 0.2468 0.067 Uiso 1 1 calc R . .
C42 C 0.13974(15) 0.5877(4) 0.3472(2) 0.0423(12) Uani 1 1 d . . .
H42A H 0.1161 0.5665 0.3323 0.051 Uiso 1 1 calc R . .
C44 C 0.04493(15) 0.3670(4) -0.0006(2) 0.0487(14) Uani 1 1 d . . .
H44A H 0.0329 0.3046 -0.0068 0.058 Uiso 1 1 calc R . .
C45 C 0.05599(16) 0.5348(5) -0.0285(2) 0.0453(13) Uani 1 1 d . . .
H45A H 0.0516 0.5876 -0.0539 0.054 Uiso 1 1 calc R . .
C46 C 0.05729(16) 0.8298(4) 0.0684(2) 0.0432(13) Uani 1 1 d . . .
H46A H 0.0315 0.8571 0.0720 0.052 Uiso 1 1 calc R . .
H46B H 0.0747 0.8855 0.0603 0.052 Uiso 1 1 calc R . .
C47 C 0.1335(2) 0.7889(4) -0.0492(2) 0.0528(15) Uani 1 1 d . . .
H47A H 0.1158 0.8388 -0.0398 0.063 Uiso 1 1 calc R . .
C49 C 0.18574(15) 0.6426(5) -0.0766(2) 0.0483(14) Uani 1 1 d . . .
H49A H 0.2035 0.5926 -0.0862 0.058 Uiso 1 1 calc R . .
C50 C 0.0726(2) 0.9097(5) 0.2814(3) 0.0686(19) Uani 1 1 d . . .
H50A H 0.0665 0.8928 0.3184 0.082 Uiso 1 1 calc R . .
C51 C 0.20750(18) 0.6522(4) 0.3896(2) 0.0482(14) Uani 1 1 d . . .
H51A H 0.2310 0.6758 0.4039 0.058 Uiso 1 1 calc R . .
C52 C 0.27379(19) 0.4393(5) 0.0174(3) 0.0604(17) Uani 1 1 d . . .
H52A H 0.2676 0.4423 -0.0209 0.073 Uiso 1 1 calc R . .
C55 C 0.14816(15) 0.2270(4) 0.0775(2) 0.0396(11) Uani 1 1 d . . .
H55A H 0.1310 0.2305 0.0469 0.048 Uiso 1 1 calc R . .
C56 C 0.29133(14) 0.4336(4) 0.1287(2) 0.0415(12) Uani 1 1 d . . .
H56A H 0.2978 0.4331 0.1669 0.050 Uiso 1 1 calc R . .
C57 C 0.0877(2) 1.0010(5) 0.2698(3) 0.072(2) Uani 1 1 d . . .
H57A H 0.0919 1.0480 0.2986 0.086 Uiso 1 1 calc R . .
C61 C 0.31064(19) 0.4421(5) 0.0342(3) 0.065(2) Uani 1 1 d . . .
H61A H 0.3301 0.4466 0.0077 0.078 Uiso 1 1 calc R . .
C62 C 0.31952(16) 0.4386(4) 0.0898(3) 0.0549(16) Uani 1 1 d . . .
H62A H 0.3452 0.4396 0.1016 0.066 Uiso 1 1 calc R . .
C63 C 0.14098(19) 0.6471(5) 0.3940(3) 0.0570(16) Uani 1 1 d . . .
H63A H 0.1182 0.6667 0.4111 0.068 Uiso 1 1 calc R . .
C64 C 0.18870(19) 0.7373(5) -0.0993(2) 0.061(2) Uani 1 1 d . . .
H64A H 0.2089 0.7531 -0.1231 0.073 Uiso 1 1 calc R . .
C65 C 0.00805(16) 0.5280(5) 0.1798(2) 0.0498(14) Uani 1 1 d . . .
H65A H 0.0122 0.4599 0.1888 0.060 Uiso 1 1 calc R . .
C66 C 0.1616(2) 0.8091(5) -0.0868(3) 0.069(2) Uani 1 1 d . . .
H66A H 0.1625 0.8725 -0.1042 0.082 Uiso 1 1 calc R . .
C71 C 0.06468(16) 0.2921(5) 0.2609(3) 0.0551(15) Uani 1 1 d . . .
H71A H 0.0427 0.2516 0.2602 0.066 Uiso 1 1 calc R . .
C76 C 0.0969(2) 1.0247(4) 0.2161(3) 0.0665(19) Uani 1 1 d . . .
H76A H 0.1075 1.0881 0.2083 0.080 Uiso 1 1 calc R . .
C91 C 0.08436(17) 0.3066(5) 0.3094(3) 0.0620(18) Uani 1 1 d . . .
H91A H 0.0759 0.2763 0.3425 0.074 Uiso 1 1 calc R . .
P6 P 0.07133(5) 0.92938(12) 0.46911(8) 0.0559(4) Uani 1 1 d . . .
F4 F 0.10203(11) 0.9825(3) 0.50493(17) 0.0708(11) Uani 1 1 d . . .
F6 F 0.10014(14) 0.8421(3) 0.4567(2) 0.0881(13) Uani 1 1 d . . .
F2 F 0.08631(14) 0.9889(4) 0.4168(2) 0.0896(13) Uani 1 1 d . . .
F5 F 0.05892(18) 0.8714(4) 0.5232(2) 0.119(2) Uani 1 1 d . . .
F3 F 0.04231(11) 1.0171(3) 0.48213(19) 0.0814(13) Uani 1 1 d . . .
F1 F 0.04099(14) 0.8760(4) 0.4331(2) 0.1037(17) Uani 1 1 d . . .
C101 C 0.00008(19) 0.8312(10) 0.6204(3) 0.084(3) Uani 1 1 d D . .
N1 N -0.0043(2) 0.7388(6) 0.6172(4) 0.109(3) Uani 1 1 d . . .
C100 C 0.0054(3) 0.9342(13) 0.6264(5) 0.174(8) Uani 1 1 d D . .
H10A H -0.0067 0.9689 0.5951 0.260 Uiso 1 1 calc R . .
H10B H 0.0324 0.9491 0.6274 0.260 Uiso 1 1 calc R . .
H10C H -0.0060 0.9565 0.6610 0.260 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 P1 2.1755(11) . ?
Ni1 P2 2.1924(11) . ?
Ni1 S2 2.2374(11) . ?
Ni1 S1 2.2431(11) . ?
Ni1 Cl1 2.6061(11) . ?
Ni2 P3 2.1654(12) . ?
Ni2 P4 2.1662(12) . ?
Ni2 S1 2.2389(11) . ?
Ni2 S2 2.2488(11) . ?
Ni2 S3 2.3929(12) . ?
P2 C4 1.813(4) . ?
P2 C5 1.821(4) . ?
P2 C13 1.828(4) . ?
S2 C7 1.833(4) . ?
P1 C10 1.821(4) . ?
P1 C2 1.820(4) . ?
P1 C15 1.849(4) . ?
S1 C23 1.828(5) . ?
P4 C11 1.806(5) . ?
P4 C3 1.821(5) . ?
P4 C8 1.843(5) . ?
S3 C35 1.788(5) . ?
S3 C19 1.856(5) . ?
P3 C46 1.811(5) . ?
P3 C22 1.830(5) . ?
P3 C12 1.831(5) . ?
C2 C14 1.383(7) . ?
C2 C42 1.390(7) . ?
C3 C47 1.384(7) . ?
C3 C21 1.404(7) . ?
C4 C15 1.534(6) . ?
C5 C20 1.383(6) . ?
C5 C29 1.382(6) . ?
C6 C22 1.404(7) . ?
C6 C76 1.393(9) . ?
C7 C19 1.485(7) . ?
C8 C46 1.498(8) . ?
C10 C18 1.373(6) . ?
C10 C24 1.393(7) . ?
C11 C17 1.375(7) . ?
C11 C45 1.392(7) . ?
C12 C40 1.364(7) . ?
C12 C38 1.393(7) . ?
C13 C27 1.383(7) . ?
C13 C56 1.387(7) . ?
C14 C51 1.385(7) . ?
C16 C25 1.352(8) . ?
C16 C20 1.381(7) . ?
C17 C30 1.395(7) . ?
C18 C28 1.386(7) . ?
C21 C49 1.381(7) . ?
C22 C41 1.377(8) . ?
C23 C35 1.563(7) . ?
C24 C91 1.371(8) . ?
C25 C55 1.376(7) . ?
C26 C36 1.359(9) . ?
C26 C38 1.385(8) . ?
C27 C52 1.401(8) . ?
C28 C71 1.379(8) . ?
C29 C55 1.387(7) . ?
C30 C44 1.375(8) . ?
C32 C51 1.366(9) . ?
C32 C63 1.370(9) . ?
C36 C65 1.375(8) . ?
C37 C45 1.374(8) . ?
C37 C44 1.370(9) . ?
C40 C65 1.401(7) . ?
C41 C50 1.396(9) . ?
C42 C63 1.385(8) . ?
C47 C66 1.386(9) . ?
C49 C64 1.389(9) . ?
C50 C57 1.370(9) . ?
C52 C61 1.361(10) . ?
C56 C62 1.385(8) . ?
C57 C76 1.382(10) . ?
C61 C62 1.376(10) . ?
C64 C66 1.397(11) . ?
C71 C91 1.369(9) . ?
P6 F4 1.553(4) . ?
P6 F1 1.547(5) . ?
P6 F6 1.586(5) . ?
P6 F5 1.591(5) . ?
P6 F2 1.595(5) . ?
P6 F3 1.599(4) . ?
C101 C100 1.402(14) . ?
C101 N1 1.253(13) . ?

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 85.12(4) . . ?
P1 Ni1 S2 160.43(4) . . ?
P2 Ni1 S2 94.80(4) . . ?
P1 Ni1 S1 89.27(4) . . ?
P2 Ni1 S1 169.08(5) . . ?
S2 Ni1 S1 87.36(4) . . ?
P1 Ni1 Cl1 94.72(4) . . ?
P2 Ni1 Cl1 85.40(4) . . ?
S2 Ni1 Cl1 104.79(4) . . ?
S1 Ni1 Cl1 104.42(4) . . ?
P3 Ni2 P4 85.43(5) . . ?
P3 Ni2 S1 92.43(4) . . ?
P4 Ni2 S1 158.88(5) . . ?
P3 Ni2 S2 171.20(5) . . ?
P4 Ni2 S2 91.76(4) . . ?
S1 Ni2 S2 87.19(4) . . ?
P3 Ni2 S3 98.93(5) . . ?
P4 Ni2 S3 108.58(5) . . ?
S1 Ni2 S3 92.52(4) . . ?
S2 Ni2 S3 89.88(4) . . ?
C4 P2 C5 105.2(2) . . ?
C4 P2 C13 106.6(2) . . ?
C5 P2 C13 102.74(19) . . ?
C4 P2 Ni1 104.86(14) . . ?
C5 P2 Ni1 117.04(14) . . ?
C13 P2 Ni1 119.22(14) . . ?
C7 S2 Ni1 106.44(15) . . ?
C7 S2 Ni2 105.29(16) . . ?
Ni1 S2 Ni2 92.24(4) . . ?
C10 P1 C2 105.3(2) . . ?
C10 P1 C15 103.5(2) . . ?
C2 P1 C15 105.9(2) . . ?
C10 P1 Ni1 113.06(14) . . ?
C2 P1 Ni1 117.84(14) . . ?
C15 P1 Ni1 110.02(14) . . ?
C23 S1 Ni2 101.97(16) . . ?
C23 S1 Ni1 106.36(16) . . ?
Ni2 S1 Ni1 92.35(4) . . ?
C11 P4 C3 105.2(2) . . ?
C11 P4 C8 103.3(2) . . ?
C3 P4 C8 108.9(2) . . ?
C11 P4 Ni2 116.05(15) . . ?
C3 P4 Ni2 113.99(15) . . ?
C8 P4 Ni2 108.75(17) . . ?
C35 S3 C19 100.7(3) . . ?
C35 S3 Ni2 100.06(17) . . ?
C19 S3 Ni2 97.95(16) . . ?
C46 P3 C22 106.4(3) . . ?
C46 P3 C12 107.4(2) . . ?
C22 P3 C12 105.1(2) . . ?
C46 P3 Ni2 105.34(17) . . ?
C22 P3 Ni2 115.36(18) . . ?
C12 P3 Ni2 116.62(15) . . ?
C14 C2 C42 119.0(4) . . ?
C14 C2 P1 118.7(3) . . ?
C42 C2 P1 122.3(4) . . ?
C47 C3 C21 120.5(5) . . ?
C47 C3 P4 120.3(4) . . ?
C21 C3 P4 118.8(3) . . ?
C15 C4 P2 109.3(3) . . ?
C20 C5 C29 118.7(4) . . ?
C20 C5 P2 121.8(3) . . ?
C29 C5 P2 119.4(3) . . ?
C22 C6 C76 119.2(6) . . ?
C19 C7 S2 115.9(3) . . ?
C46 C8 P4 111.1(3) . . ?
C18 C10 C24 119.0(4) . . ?
C18 C10 P1 118.3(3) . . ?
C24 C10 P1 122.4(3) . . ?
C17 C11 C45 118.8(5) . . ?
C17 C11 P4 121.1(3) . . ?
C45 C11 P4 119.8(4) . . ?
C40 C12 C38 118.8(5) . . ?
C40 C12 P3 121.4(4) . . ?
C38 C12 P3 119.7(4) . . ?
C27 C13 C56 118.8(4) . . ?
C27 C13 P2 120.4(4) . . ?
C56 C13 P2 120.8(4) . . ?
C2 C14 C51 119.3(5) . . ?
C4 C15 P1 110.1(3) . . ?
C25 C16 C20 120.6(5) . . ?
C11 C17 C30 121.0(5) . . ?
C10 C18 C28 120.3(5) . . ?
C7 C19 S3 114.2(3) . . ?
C16 C20 C5 120.2(4) . . ?
C49 C21 C3 119.4(5) . . ?
C41 C22 C6 119.0(5) . . ?
C41 C22 P3 120.1(4) . . ?
C6 C22 P3 120.6(4) . . ?
C35 C23 S1 115.1(3) . . ?
C91 C24 C10 120.5(5) . . ?
C16 C25 C55 120.4(4) . . ?
C36 C26 C38 120.5(5) . . ?
C13 C27 C52 120.0(6) . . ?
C18 C28 C71 120.1(5) . . ?
C55 C29 C5 120.5(4) . . ?
C44 C30 C17 119.1(5) . . ?
C51 C32 C63 119.4(5) . . ?
C23 C35 S3 114.1(3) . . ?
C26 C36 C65 120.5(5) . . ?
C45 C37 C44 120.9(5) . . ?
C26 C38 C12 120.0(5) . . ?
C12 C40 C65 121.2(5) . . ?
C22 C41 C50 121.3(5) . . ?
C63 C42 C2 120.5(5) . . ?
C37 C44 C30 120.1(5) . . ?
C37 C45 C11 120.0(5) . . ?
C8 C46 P3 107.1(3) . . ?
C3 C47 C66 119.3(6) . . ?
C64 C49 C21 120.6(6) . . ?
C57 C50 C41 119.6(6) . . ?
C32 C51 C14 121.6(5) . . ?
C61 C52 C27 120.7(6) . . ?
C25 C55 C29 119.5(5) . . ?
C62 C56 C13 120.4(6) . . ?
C50 C57 C76 119.9(6) . . ?
C52 C61 C62 119.5(5) . . ?
C56 C62 C61 120.6(6) . . ?
C42 C63 C32 120.1(5) . . ?
C49 C64 C66 119.3(5) . . ?
C36 C65 C40 118.9(5) . . ?
C47 C66 C64 120.7(6) . . ?
C91 C71 C28 119.8(5) . . ?
C57 C76 C6 121.0(6) . . ?
C24 C91 C71 120.4(5) . . ?
F4 P6 F1 179.5(3) . . ?
F4 P6 F6 89.9(2) . . ?
F1 P6 F6 89.7(3) . . ?
F4 P6 F5 88.1(3) . . ?
F1 P6 F5 92.1(4) . . ?
F6 P6 F5 89.0(3) . . ?
F4 P6 F2 88.4(3) . . ?
F1 P6 F2 91.3(3) . . ?
F6 P6 F2 89.8(3) . . ?
F5 P6 F2 176.3(3) . . ?
F4 P6 F3 89.9(2) . . ?
F1 P6 F3 90.5(2) . . ?
F6 P6 F3 179.5(3) . . ?
F5 P6 F3 90.6(3) . . ?
F2 P6 F3 90.7(3) . . ?
C100 C101 N1 177.6(12) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.114
####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1899925'
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H96 B2 Ni2 P4 S3'
_chemical_formula_weight         1704.90

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'
B B 0.0013 0.0007 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   28.1408(18)
_cell_length_b                   13.9434(9)
_cell_length_c                   25.5790(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.097(2)
_cell_angle_gamma                90
_cell_volume                     9643.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    940
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      20.48

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             3576
_exptl_transmission_factor_min   0.23
_exptl_transmission_factor_max   0.25
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.566
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            178329
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.002
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16979
_reflns_number_gt                13776
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+15.0341P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16979
_refine_ls_number_parameters     916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1227
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001

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 0.76102(2) -1.16023(2) 1.16971(2) 0.02615(9) Uani 1 1 d . . . . .
Ni2 Ni 0.70645(2) -0.99178(2) 1.09818(2) 0.02633(10) Uani 1 1 d . . . . .
S2 S 0.70303(3) -1.05732(5) 1.17688(3) 0.02986(16) Uani 1 1 d . . . . .
P3 P 0.62582(3) -0.98827(6) 1.06810(3) 0.03315(18) Uani 1 1 d . . . . .
P2 P 0.81463(3) -1.26318(5) 1.15754(3) 0.03020(17) Uani 1 1 d . . . . .
P1 P 0.74342(3) -1.26476(5) 1.22494(3) 0.03092(17) Uani 1 1 d . . . . .
S1 S 0.78160(3) -1.05860(5) 1.11183(3) 0.03191(17) Uani 1 1 d . . . . .
P4 P 0.70324(3) -0.94111(6) 1.01688(3) 0.03270(18) Uani 1 1 d . . . . .
S3 S 0.74095(3) -0.84882(6) 1.14483(3) 0.0442(2) Uani 1 1 d . . . . .
C72 C 0.58190(10) 0.3025(2) 0.88804(11) 0.0325(7) Uani 1 1 d . . . . .
C1 C 0.77485(12) -1.2425(2) 1.29634(13) 0.0369(7) Uani 1 1 d . . . . .
C77 C 0.54471(12) 0.2600(2) 0.90702(13) 0.0405(8) Uani 1 1 d . . . . .
H77A H 0.5325 0.2938 0.9324 0.049 Uiso 1 1 calc R U . . .
C19 C 0.87508(11) -1.2167(2) 1.15944(14) 0.0385(7) Uani 1 1 d . . . . .
C78 C 0.60889(11) 0.4207(2) 0.97336(12) 0.0320(7) Uani 1 1 d . . . . .
C60 C 0.56243(11) 0.4897(2) 0.87357(12) 0.0355(7) Uani 1 1 d . . . . .
C79 C 0.65269(12) 0.4023(2) 1.01288(12) 0.0382(7) Uani 1 1 d . . . . .
H79A H 0.6810 0.3881 1.0016 0.046 Uiso 1 1 calc R U . . .
C76 C 0.52512(13) 0.1707(3) 0.89016(14) 0.0483(9) Uani 1 1 d . . . . .
H76A H 0.5000 0.1455 0.9040 0.058 Uiso 1 1 calc R U . . .
C31 C 0.59461(11) -1.1028(3) 1.04801(13) 0.0398(8) Uani 1 1 d . . . . .
C42 C 0.59897(13) -0.8366(2) 1.12316(15) 0.0472(8) Uani 1 1 d . . . . .
H42A H 0.6079 -0.7977 1.0974 0.057 Uiso 1 1 calc R U . . .
C65 C 0.52924(11) 0.4680(3) 0.82331(12) 0.0389(7) Uani 1 1 d . . . . .
H65A H 0.5276 0.4045 0.8105 0.047 Uiso 1 1 calc R U . . .
C73 C 0.59717(12) 0.2480(2) 0.84968(12) 0.0391(7) Uani 1 1 d . . . . .
H73A H 0.6213 0.2735 0.8346 0.047 Uiso 1 1 calc R U . . .
C66 C 0.65593(11) 0.4303(2) 0.89418(11) 0.0316(7) Uani 1 1 d . . . . .
C83 C 0.56894(12) 0.4430(3) 0.99410(13) 0.0461(8) Uani 1 1 d . . . . .
H83A H 0.5383 0.4574 0.9693 0.055 Uiso 1 1 calc R U . . .
C71 C 0.69381(11) 0.3621(2) 0.90562(13) 0.0381(7) Uani 1 1 d . . . . .
H71A H 0.6880 0.3030 0.9205 0.046 Uiso 1 1 calc R U . . .
C56 C 0.65052(12) -0.8592(2) 0.99856(14) 0.0408(8) Uani 1 1 d . . . . .
H56A H 0.6569 -0.8025 1.0221 0.049 Uiso 1 1 calc R U . . .
H56B H 0.6443 -0.8383 0.9607 0.049 Uiso 1 1 calc R U . . .
C8 C 0.65525(12) -1.2148(2) 1.24532(13) 0.0413(8) Uani 1 1 d . . . . .
H8A H 0.6732 -1.1625 1.2641 0.050 Uiso 1 1 calc R U . . .
C75 C 0.54192(14) 0.1182(3) 0.85342(15) 0.0516(9) Uani 1 1 d . . . . .
H75A H 0.5291 0.0569 0.8424 0.062 Uiso 1 1 calc R U . . .
C18 C 0.73960(13) -1.3286(3) 1.07148(15) 0.0498(9) Uani 1 1 d . . . . .
H18A H 0.7189 -1.2909 1.0864 0.060 Uiso 1 1 calc R U . . .
C74 C 0.57814(13) 0.1578(3) 0.83304(14) 0.0479(9) Uani 1 1 d . . . . .
H74A H 0.5900 0.1233 0.8077 0.058 Uiso 1 1 calc R U . . .
C26 C 0.82136(12) -1.3593(2) 1.20790(13) 0.0380(7) Uani 1 1 d . . . . .
H26A H 0.8353 -1.4168 1.1958 0.046 Uiso 1 1 calc R U . . .
H26B H 0.8434 -1.3390 1.2430 0.046 Uiso 1 1 calc R U . . .
C67 C 0.66771(13) 0.5161(3) 0.87214(13) 0.0448(8) Uani 1 1 d . . . . .
H67A H 0.6436 0.5646 0.8627 0.054 Uiso 1 1 calc R U . . .
C24 C 0.88457(13) -1.1825(3) 1.11252(17) 0.0545(9) Uani 1 1 d . . . . .
H24A H 0.8605 -1.1883 1.0789 0.065 Uiso 1 1 calc R U . . .
C6 C 0.81400(13) -1.1794(2) 1.31144(14) 0.0459(8) Uani 1 1 d . . . . .
H6A H 0.8232 -1.1433 1.2847 0.055 Uiso 1 1 calc R U . . .
C38 C 0.58489(11) -0.9922(2) 1.15558(13) 0.0381(7) Uani 1 1 d . . . . .
H38A H 0.5840 -1.0593 1.1515 0.046 Uiso 1 1 calc R U . . .
C28 C 0.80632(13) -0.8741(3) 1.15741(16) 0.0547(10) Uani 1 1 d . . . . .
H28A H 0.8175 -0.8449 1.1280 0.066 Uiso 1 1 calc R U . . .
H28B H 0.8240 -0.8418 1.1913 0.066 Uiso 1 1 calc R U . . .
C13 C 0.79054(12) -1.3253(2) 1.09406(13) 0.0360(7) Uani 1 1 d . . . . .
C39 C 0.57219(14) -0.9512(3) 1.19882(15) 0.0499(9) Uani 1 1 d . . . . .
H39A H 0.5630 -0.9902 1.2244 0.060 Uiso 1 1 calc R U . . .
C49 C 0.68825(12) -1.0303(3) 0.96342(13) 0.0418(8) Uani 1 1 d . . . . .
C25 C 0.76982(12) -1.3803(2) 1.21338(14) 0.0397(7) Uani 1 1 d . . . . .
H25A H 0.7718 -1.4237 1.2440 0.048 Uiso 1 1 calc R U . . .
H25B H 0.7493 -1.4104 1.1801 0.048 Uiso 1 1 calc R U . . .
C9 C 0.60515(13) -1.2230(3) 1.24109(15) 0.0524(9) Uani 1 1 d . . . . .
H9A H 0.5893 -1.1767 1.2571 0.063 Uiso 1 1 calc R U . . .
C37 C 0.59903(11) -0.9352(2) 1.11794(13) 0.0342(7) Uani 1 1 d . . . . .
B2 B 0.60259(12) 0.4110(3) 0.90756(13) 0.0310(7) Uani 1 1 d . . . . .
C70 C 0.73944(12) 0.3769(3) 0.89626(14) 0.0473(9) Uani 1 1 d . . . . .
H70A H 0.7634 0.3281 0.9039 0.057 Uiso 1 1 calc R U . . .
C82 C 0.57242(13) 0.4447(3) 1.04880(14) 0.0492(9) Uani 1 1 d . . . . .
H82A H 0.5444 0.4594 1.0605 0.059 Uiso 1 1 calc R U . . .
C29 C 0.73441(15) -0.9712(2) 1.22926(13) 0.0498(9) Uani 1 1 d . . . . .
H29A H 0.7211 -0.9774 1.2607 0.060 Uiso 1 1 calc R U . . .
H29B H 0.7697 -0.9869 1.2414 0.060 Uiso 1 1 calc R U . . .
C80 C 0.65714(13) 0.4036(3) 1.06819(14) 0.0489(9) Uani 1 1 d . . . . .
H80A H 0.6878 0.3900 1.0932 0.059 Uiso 1 1 calc R U . . .
C81 C 0.61664(13) 0.4249(2) 1.08648(13) 0.0455(8) Uani 1 1 d . . . . .
H81A H 0.6192 0.4259 1.1239 0.055 Uiso 1 1 calc R U . . .
C40 C 0.57310(15) -0.8522(3) 1.20451(17) 0.0595(10) Uani 1 1 d . . . . .
H40A H 0.5651 -0.8238 1.2343 0.071 Uiso 1 1 calc R U . . .
C55 C 0.60667(12) -0.9141(3) 1.00609(14) 0.0459(8) Uani 1 1 d . . . . .
H55A H 0.5931 -0.9553 0.9744 0.055 Uiso 1 1 calc R U . . .
H55B H 0.5808 -0.8692 1.0091 0.055 Uiso 1 1 calc R U . . .
C64 C 0.49864(13) 0.5359(3) 0.79160(14) 0.0507(9) Uani 1 1 d . . . . .
H64A H 0.4766 0.5180 0.7582 0.061 Uiso 1 1 calc R U . . .
C69 C 0.74937(14) 0.4632(3) 0.87573(14) 0.0551(10) Uani 1 1 d . . . . .
H69A H 0.7805 0.4747 0.8700 0.066 Uiso 1 1 calc R U . . .
C7 C 0.67907(11) -1.2827(2) 1.22212(13) 0.0371(7) Uani 1 1 d . . . . .
C62 C 0.53213(16) 0.6543(3) 0.85835(17) 0.0638(11) Uani 1 1 d . . . . .
H62A H 0.5335 0.7181 0.8707 0.077 Uiso 1 1 calc R U . . .
C61 C 0.56195(14) 0.5849(3) 0.88998(15) 0.0522(9) Uani 1 1 d . . . . .
H61A H 0.5828 0.6028 0.9241 0.063 Uiso 1 1 calc R U . . .
C33 C 0.59261(16) -1.2752(3) 1.05390(17) 0.0607(10) Uani 1 1 d . . . . .
H33A H 0.6070 -1.3321 1.0708 0.073 Uiso 1 1 calc R U . . .
C30 C 0.72857(16) -0.8685(2) 1.20960(14) 0.0527(9) Uani 1 1 d . . . . .
H30A H 0.7509 -0.8280 1.2370 0.063 Uiso 1 1 calc R U . . .
H30B H 0.6947 -0.8477 1.2068 0.063 Uiso 1 1 calc R U . . .
C54 C 0.67365(18) -1.0032(3) 0.90916(15) 0.0677(12) Uani 1 1 d . . . . .
H54A H 0.6757 -0.9384 0.8998 0.081 Uiso 1 1 calc R U . . .
C50 C 0.68552(16) -1.1262(3) 0.97556(15) 0.0565(10) Uani 1 1 d . . . . .
H50A H 0.6955 -1.1465 1.0120 0.068 Uiso 1 1 calc R U . . .
C34 C 0.55036(15) -1.2792(3) 1.01220(18) 0.0642(12) Uani 1 1 d . . . . .
H34A H 0.5357 -1.3386 0.9999 0.077 Uiso 1 1 calc R U . . .
C5 C 0.83980(16) -1.1689(3) 1.36552(16) 0.0612(11) Uani 1 1 d . . . . .
H5A H 0.8668 -1.1266 1.3755 0.073 Uiso 1 1 calc R U . . .
C68 C 0.71357(14) 0.5321(3) 0.86373(15) 0.0558(10) Uani 1 1 d . . . . .
H68A H 0.7201 0.5912 0.8495 0.067 Uiso 1 1 calc R U . . .
C27 C 0.82213(13) -0.9784(3) 1.16193(16) 0.0526(9) Uani 1 1 d . . . . .
H27A H 0.8234 -1.0014 1.1985 0.063 Uiso 1 1 calc R U . . .
H27B H 0.8557 -0.9825 1.1578 0.063 Uiso 1 1 calc R U . . .
C63 C 0.50033(15) 0.6294(3) 0.80865(16) 0.0603(11) Uani 1 1 d . . . . .
H63A H 0.4801 0.6760 0.7868 0.072 Uiso 1 1 calc R U . . .
C23 C 0.92979(16) -1.1395(3) 1.1153(2) 0.0746(13) Uani 1 1 d . . . . .
H23A H 0.9365 -1.1169 1.0834 0.090 Uiso 1 1 calc R U . . .
C41 C 0.58585(14) -0.7953(3) 1.16599(17) 0.0572(10) Uani 1 1 d . . . . .
H41A H 0.5855 -0.7282 1.1692 0.069 Uiso 1 1 calc R U . . .
C2 C 0.76158(14) -1.2950(3) 1.33615(15) 0.0562(10) Uani 1 1 d . . . . .
H2A H 0.7352 -1.3389 1.3263 0.067 Uiso 1 1 calc R U . . .
C12 C 0.65212(15) -1.3597(3) 1.19501(17) 0.0600(10) Uani 1 1 d . . . . .
H12A H 0.6677 -1.4069 1.1793 0.072 Uiso 1 1 calc R U . . .
C36 C 0.55042(13) -1.1076(3) 1.00553(16) 0.0560(10) Uani 1 1 d . . . . .
H36A H 0.5351 -1.0512 0.9889 0.067 Uiso 1 1 calc R U . . .
C16 C 0.74936(18) -1.4394(3) 1.00449(16) 0.0683(12) Uani 1 1 d . . . . .
H16A H 0.7354 -1.4785 0.9742 0.082 Uiso 1 1 calc R U . . .
C14 C 0.82052(15) -1.3797(3) 1.07074(15) 0.0533(9) Uani 1 1 d . . . . .
H14A H 0.8550 -1.3787 1.0857 0.064 Uiso 1 1 calc R U . . .
C3 C 0.78699(18) -1.2829(4) 1.39020(17) 0.0750(13) Uani 1 1 d . . . . .
H3A H 0.7776 -1.3177 1.4172 0.090 Uiso 1 1 calc R U . . .
C43 C 0.75568(12) -0.8736(3) 1.00882(14) 0.0450(8) Uani 1 1 d . . . . .
C32 C 0.61472(14) -1.1874(3) 1.07164(15) 0.0498(9) Uani 1 1 d . . . . .
H32A H 0.6440 -1.1859 1.1004 0.060 Uiso 1 1 calc R U . . .
B1 B 0.86225(15) -0.6451(3) 1.29574(17) 0.0434(9) Uani 1 1 d . . . . .
C4 C 0.82596(18) -1.2200(3) 1.40462(17) 0.0716(13) Uani 1 1 d . . . . .
H4A H 0.8432 -1.2120 1.4415 0.086 Uiso 1 1 calc R U . . .
C35 C 0.52969(14) -1.1962(3) 0.98853(17) 0.0637(12) Uani 1 1 d . . . . .
H35A H 0.5005 -1.1992 0.9598 0.076 Uiso 1 1 calc R U . . .
C52 C 0.65338(19) -1.1640(4) 0.88155(19) 0.0825(15) Uani 1 1 d . . . . .
H52A H 0.6411 -1.2094 0.8539 0.099 Uiso 1 1 calc R U . . .
C45 C 0.80213(19) -0.7266(4) 1.0225(2) 0.0911(18) Uani 1 1 d . . . . .
H45A H 0.8057 -0.6623 1.0340 0.109 Uiso 1 1 calc R U . . .
C17 C 0.71932(17) -1.3868(3) 1.02728(17) 0.0670(12) Uani 1 1 d . . . . .
H17A H 0.6848 -1.3903 1.0128 0.080 Uiso 1 1 calc R U . . .
C51 C 0.6684(2) -1.1923(3) 0.93473(19) 0.0811(14) Uani 1 1 d . . . . .
H51A H 0.6669 -1.2575 0.9435 0.097 Uiso 1 1 calc R U . . .
C15 C 0.79958(18) -1.4356(3) 1.02542(17) 0.0669(12) Uani 1 1 d . . . . .
H15A H 0.8200 -1.4710 1.0090 0.080 Uiso 1 1 calc R U . . .
C21 C 0.95516(15) -1.1610(3) 1.2108(2) 0.0751(13) Uani 1 1 d . . . . .
H21A H 0.9790 -1.1526 1.2444 0.090 Uiso 1 1 calc R U . . .
C11 C 0.60231(16) -1.3672(4) 1.1910(2) 0.0795(14) Uani 1 1 d . . . . .
H11A H 0.5842 -1.4197 1.1727 0.095 Uiso 1 1 calc R U . . .
C48 C 0.79127(14) -0.9158(4) 0.98908(17) 0.0704(13) Uani 1 1 d . . . . .
H48A H 0.7882 -0.9804 0.9781 0.084 Uiso 1 1 calc R U . . .
C44 C 0.76136(15) -0.7779(3) 1.02565(18) 0.0633(11) Uani 1 1 d . . . . .
H44A H 0.7372 -0.7485 1.0392 0.076 Uiso 1 1 calc R U . . .
C10 C 0.57908(15) -1.2988(4) 1.21343(19) 0.0693(12) Uani 1 1 d . . . . .
H10A H 0.5450 -1.3041 1.2098 0.083 Uiso 1 1 calc R U . . .
C20 C 0.91051(13) -1.2048(3) 1.20898(17) 0.0543(9) Uani 1 1 d . . . . .
H20A H 0.9042 -1.2263 1.2412 0.065 Uiso 1 1 calc R U . . .
C47 C 0.83212(18) -0.8617(6) 0.9855(2) 0.098(2) Uani 1 1 d . . . . .
H47A H 0.8562 -0.8897 0.9712 0.118 Uiso 1 1 calc R U . . .
C53 C 0.6563(2) -1.0702(4) 0.86887(17) 0.0855(16) Uani 1 1 d . . . . .
H53A H 0.6463 -1.0507 0.8323 0.103 Uiso 1 1 calc R U . . .
C22 C 0.96469(16) -1.1302(4) 1.1646(3) 0.0814(15) Uani 1 1 d . . . . .
H22A H 0.9955 -1.1023 1.1662 0.098 Uiso 1 1 calc R U . . .
C46 C 0.8374(2) -0.7684(6) 1.0027(3) 0.105(2) Uani 1 1 d . . . . .
H46A H 0.8653 -0.7330 1.0009 0.126 Uiso 1 1 calc R U . . .
C180 C 0.87696(12) -0.7595(2) 1.29644(13) 0.0394(7) Uiso 1 1 d . . . . .
C86 C 0.80188(12) -0.6353(2) 1.28268(13) 0.0399(7) Uiso 1 1 d . . . . .
C91 C 0.76922(13) -0.6211(2) 1.23134(14) 0.0448(8) Uiso 1 1 d . . . . .
H91A H 0.7822 -0.6130 1.2015 0.054 Uiso 1 1 calc R U . . .
C85 C 0.85292(14) -0.8296(3) 1.31795(15) 0.0496(9) Uiso 1 1 d . . . . .
H85A H 0.8261 -0.8112 1.3309 0.059 Uiso 1 1 calc R U . . .
C90 C 0.71825(14) -0.6185(3) 1.22230(16) 0.0544(9) Uiso 1 1 d . . . . .
H90A H 0.6979 -0.6081 1.1868 0.065 Uiso 1 1 calc R U . . .
C103 C 0.92652(14) -0.6409(3) 1.39490(15) 0.0527(9) Uiso 1 1 d . . . . .
H10B H 0.9377 -0.7016 1.3874 0.063 Uiso 1 1 calc R U . . .
C181 C 0.91560(14) -0.7941(3) 1.27733(15) 0.0546(9) Uiso 1 1 d . . . . .
H18B H 0.9333 -0.7504 1.2619 0.066 Uiso 1 1 calc R U . . .
C92 C 0.88426(14) -0.5895(3) 1.25073(15) 0.0510(9) Uiso 1 1 d . . . . .
C98 C 0.88787(14) -0.5984(3) 1.35589(15) 0.0500(9) Uiso 1 1 d . . . . .
C97 C 0.91744(15) -0.5129(3) 1.26394(17) 0.0595(10) Uiso 1 1 d . . . . .
H97A H 0.9267 -0.4905 1.3000 0.071 Uiso 1 1 calc R U . . .
C84 C 0.86656(15) -0.9257(3) 1.32126(17) 0.0604(10) Uiso 1 1 d . . . . .
H84A H 0.8490 -0.9701 1.3364 0.072 Uiso 1 1 calc R U . . .
C183 C 0.90494(15) -0.9563(3) 1.30289(16) 0.0611(10) Uiso 1 1 d . . . . .
H18C H 0.9146 -1.0211 1.3058 0.073 Uiso 1 1 calc R U . . .
C182 C 0.92902(16) -0.8901(3) 1.28011(17) 0.0634(11) Uiso 1 1 d . . . . .
H18D H 0.9550 -0.9100 1.2661 0.076 Uiso 1 1 calc R U . . .
C102 C 0.94952(16) -0.5980(3) 1.44453(18) 0.0664(11) Uiso 1 1 d . . . . .
H10C H 0.9754 -0.6300 1.4697 0.080 Uiso 1 1 calc R U . . .
C93 C 0.87267(16) -0.6181(3) 1.19645(18) 0.0676(11) Uiso 1 1 d . . . . .
H93A H 0.8507 -0.6696 1.1850 0.081 Uiso 1 1 calc R U . . .
C87 C 0.77860(16) -0.6487(3) 1.32371(18) 0.0624(11) Uiso 1 1 d . . . . .
H87A H 0.7985 -0.6587 1.3594 0.075 Uiso 1 1 calc R U . . .
C89 C 0.69743(16) -0.6306(3) 1.26307(17) 0.0638(11) Uiso 1 1 d . . . . .
H89A H 0.6629 -0.6270 1.2565 0.077 Uiso 1 1 calc R U . . .
C88 C 0.72731(17) -0.6482(3) 1.3147(2) 0.0741(12) Uiso 1 1 d . . . . .
H88A H 0.7134 -0.6598 1.3436 0.089 Uiso 1 1 calc R U . . .
C95 C 0.9258(2) -0.4973(4) 1.1760(2) 0.0879(15) Uiso 1 1 d . . . . .
H95A H 0.9401 -0.4669 1.1512 0.105 Uiso 1 1 calc R U . . .
C101 C 0.93473(19) -0.5099(4) 1.4568(2) 0.0795(13) Uiso 1 1 d . . . . .
H10D H 0.9505 -0.4806 1.4902 0.095 Uiso 1 1 calc R U . . .
C96 C 0.93720(18) -0.4684(4) 1.2266(2) 0.0775(13) Uiso 1 1 d . . . . .
H96A H 0.9592 -0.4167 1.2376 0.093 Uiso 1 1 calc R U . . .
C94 C 0.89248(19) -0.5728(4) 1.1582(2) 0.0874(15) Uiso 1 1 d . . . . .
H94A H 0.8836 -0.5927 1.1217 0.105 Uiso 1 1 calc R U . . .
C99 C 0.87359(18) -0.5088(3) 1.3704(2) 0.0766(13) Uiso 1 1 d . . . . .
H99A H 0.8473 -0.4767 1.3459 0.092 Uiso 1 1 calc R U . . .
C100 C 0.8969(2) -0.4645(4) 1.4202(2) 0.0931(16) Uiso 1 1 d . . . . .
H10E H 0.8864 -0.4036 1.4283 0.112 Uiso 1 1 calc R U . . .


_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 P2 2.1666(8) . ?
Ni1 P1 2.1803(8) . ?
Ni1 S2 2.2186(8) . ?
Ni1 S1 2.2385(8) . ?
Ni2 P4 2.1743(8) . ?
Ni2 P3 2.1851(9) . ?
Ni2 S2 2.2370(8) . ?
Ni2 S1 2.2481(8) . ?
Ni2 S3 2.3869(9) . ?
S2 C29 1.833(3) . ?
P3 C37 1.810(3) . ?
P3 C31 1.826(3) . ?
P3 C55 1.844(3) . ?
P2 C13 1.799(3) . ?
P2 C19 1.808(3) . ?
P2 C26 1.832(3) . ?
P1 C7 1.810(3) . ?
P1 C1 1.822(3) . ?
P1 C25 1.833(3) . ?
S1 C27 1.839(4) . ?
P4 C43 1.810(3) . ?
P4 C49 1.810(3) . ?
P4 C56 1.827(3) . ?
S3 C30 1.806(4) . ?
S3 C28 1.812(4) . ?
C72 C77 1.401(4) . ?
C72 C73 1.400(4) . ?
C72 B2 1.649(5) . ?
C1 C6 1.379(5) . ?
C1 C2 1.386(5) . ?
C77 C76 1.382(5) . ?
C19 C20 1.388(5) . ?
C19 C24 1.385(5) . ?
C78 C79 1.384(4) . ?
C78 C83 1.404(4) . ?
C78 B2 1.648(4) . ?
C60 C61 1.393(5) . ?
C60 C65 1.397(4) . ?
C60 B2 1.640(4) . ?
C79 C80 1.385(4) . ?
C76 C75 1.374(5) . ?
C31 C32 1.373(5) . ?
C31 C36 1.408(5) . ?
C42 C41 1.375(5) . ?
C42 C37 1.381(4) . ?
C65 C64 1.382(5) . ?
C73 C74 1.386(5) . ?
C66 C71 1.398(4) . ?
C66 C67 1.401(4) . ?
C66 B2 1.651(4) . ?
C83 C82 1.375(5) . ?
C71 C70 1.385(5) . ?
C56 C55 1.510(5) . ?
C8 C7 1.385(5) . ?
C8 C9 1.388(5) . ?
C75 C74 1.382(5) . ?
C18 C17 1.381(5) . ?
C18 C13 1.390(5) . ?
C26 C25 1.524(4) . ?
C67 C68 1.384(5) . ?
C24 C23 1.390(5) . ?
C6 C5 1.380(5) . ?
C38 C39 1.377(5) . ?
C38 C37 1.390(4) . ?
C28 C27 1.516(5) . ?
C13 C14 1.386(5) . ?
C39 C40 1.388(5) . ?
C49 C50 1.379(5) . ?
C49 C54 1.386(5) . ?
C9 C10 1.367(6) . ?
C70 C69 1.372(5) . ?
C82 C81 1.374(5) . ?
C29 C30 1.511(5) . ?
C80 C81 1.379(5) . ?
C40 C41 1.387(6) . ?
C64 C63 1.372(6) . ?
C69 C68 1.363(6) . ?
C7 C12 1.385(5) . ?
C62 C63 1.381(6) . ?
C62 C61 1.385(5) . ?
C33 C34 1.361(6) . ?
C33 C32 1.392(5) . ?
C54 C53 1.376(6) . ?
C50 C51 1.377(6) . ?
C34 C35 1.359(6) . ?
C5 C4 1.370(6) . ?
C23 C22 1.372(7) . ?
C2 C3 1.380(6) . ?
C12 C11 1.381(6) . ?
C36 C35 1.384(6) . ?
C16 C17 1.366(6) . ?
C16 C15 1.366(6) . ?
C14 C15 1.385(5) . ?
C3 C4 1.372(7) . ?
C43 C48 1.373(5) . ?
C43 C44 1.398(6) . ?
B1 C92 1.645(6) . ?
B1 C86 1.644(5) . ?
B1 C180 1.647(5) . ?
B1 C98 1.642(5) . ?
C52 C53 1.356(7) . ?
C52 C51 1.366(7) . ?
C45 C46 1.362(8) . ?
C45 C44 1.373(6) . ?
C21 C22 1.352(7) . ?
C21 C20 1.386(6) . ?
C11 C10 1.369(7) . ?
C48 C47 1.399(7) . ?
C47 C46 1.368(9) . ?
C180 C85 1.386(5) . ?
C180 C181 1.396(5) . ?
C86 C91 1.392(5) . ?
C86 C87 1.395(5) . ?
C91 C90 1.388(5) . ?
C85 C84 1.390(5) . ?
C90 C89 1.341(5) . ?
C103 C102 1.390(6) . ?
C103 C98 1.389(5) . ?
C181 C182 1.388(6) . ?
C92 C97 1.398(5) . ?
C92 C93 1.393(6) . ?
C98 C99 1.395(6) . ?
C97 C96 1.379(6) . ?
C84 C183 1.361(6) . ?
C183 C182 1.367(6) . ?
C102 C101 1.362(6) . ?
C93 C94 1.402(6) . ?
C87 C88 1.397(6) . ?
C89 C88 1.378(6) . ?
C95 C96 1.307(7) . ?
C95 C94 1.399(7) . ?
C101 C100 1.362(7) . ?
C99 C100 1.403(7) . ?

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 Ni1 P1 86.70(3) . . ?
P2 Ni1 S2 176.29(3) . . ?
P1 Ni1 S2 94.26(3) . . ?
P2 Ni1 S1 90.35(3) . . ?
P1 Ni1 S1 177.04(3) . . ?
S2 Ni1 S1 88.65(3) . . ?
P4 Ni2 P3 83.81(3) . . ?
P4 Ni2 S2 173.05(4) . . ?
P3 Ni2 S2 91.52(3) . . ?
P4 Ni2 S1 94.07(3) . . ?
P3 Ni2 S1 154.73(3) . . ?
S2 Ni2 S1 87.96(3) . . ?
P4 Ni2 S3 96.31(3) . . ?
P3 Ni2 S3 113.33(3) . . ?
S2 Ni2 S3 90.25(3) . . ?
S1 Ni2 S3 91.93(3) . . ?
C29 S2 Ni1 105.54(13) . . ?
C29 S2 Ni2 104.94(11) . . ?
Ni1 S2 Ni2 88.49(3) . . ?
C37 P3 C31 107.12(14) . . ?
C37 P3 C55 107.29(15) . . ?
C31 P3 C55 104.19(16) . . ?
C37 P3 Ni2 110.84(10) . . ?
C31 P3 Ni2 116.80(11) . . ?
C55 P3 Ni2 110.04(11) . . ?
C13 P2 C19 108.26(15) . . ?
C13 P2 C26 102.80(15) . . ?
C19 P2 C26 109.29(15) . . ?
C13 P2 Ni1 110.23(11) . . ?
C19 P2 Ni1 116.48(10) . . ?
C26 P2 Ni1 108.91(10) . . ?
C7 P1 C1 105.42(15) . . ?
C7 P1 C25 108.52(15) . . ?
C1 P1 C25 101.86(15) . . ?
C7 P1 Ni1 118.12(10) . . ?
C1 P1 Ni1 113.67(11) . . ?
C25 P1 Ni1 107.96(11) . . ?
C27 S1 Ni1 98.52(13) . . ?
C27 S1 Ni2 103.37(12) . . ?
Ni1 S1 Ni2 87.72(3) . . ?
C43 P4 C49 107.32(16) . . ?
C43 P4 C56 106.00(16) . . ?
C49 P4 C56 103.49(16) . . ?
C43 P4 Ni2 117.32(11) . . ?
C49 P4 Ni2 116.01(11) . . ?
C56 P4 Ni2 105.30(11) . . ?
C30 S3 C28 104.60(19) . . ?
C30 S3 Ni2 100.16(12) . . ?
C28 S3 Ni2 100.29(12) . . ?
C77 C72 C73 114.7(3) . . ?
C77 C72 B2 121.2(3) . . ?
C73 C72 B2 124.0(3) . . ?
C6 C1 C2 119.2(3) . . ?
C6 C1 P1 121.2(3) . . ?
C2 C1 P1 119.5(3) . . ?
C76 C77 C72 123.0(3) . . ?
C20 C19 C24 119.2(3) . . ?
C20 C19 P2 120.0(3) . . ?
C24 C19 P2 120.4(3) . . ?
C79 C78 C83 114.1(3) . . ?
C79 C78 B2 123.5(3) . . ?
C83 C78 B2 122.2(3) . . ?
C61 C60 C65 115.1(3) . . ?
C61 C60 B2 122.7(3) . . ?
C65 C60 B2 122.0(3) . . ?
C78 C79 C80 123.6(3) . . ?
C75 C76 C77 120.6(3) . . ?
C32 C31 C36 117.8(3) . . ?
C32 C31 P3 121.3(3) . . ?
C36 C31 P3 120.8(3) . . ?
C41 C42 C37 120.1(3) . . ?
C64 C65 C60 122.7(3) . . ?
C74 C73 C72 122.7(3) . . ?
C71 C66 C67 114.4(3) . . ?
C71 C66 B2 122.0(3) . . ?
C67 C66 B2 123.6(3) . . ?
C82 C83 C78 123.3(3) . . ?
C70 C71 C66 123.5(3) . . ?
C55 C56 P4 106.5(2) . . ?
C7 C8 C9 120.8(3) . . ?
C76 C75 C74 118.4(3) . . ?
C17 C18 C13 120.2(4) . . ?
C73 C74 C75 120.6(3) . . ?
C25 C26 P2 106.8(2) . . ?
C68 C67 C66 122.3(3) . . ?
C23 C24 C19 119.8(4) . . ?
C1 C6 C5 120.4(4) . . ?
C39 C38 C37 120.4(3) . . ?
C27 C28 S3 117.5(2) . . ?
C18 C13 C14 119.0(3) . . ?
C18 C13 P2 118.5(3) . . ?
C14 C13 P2 122.0(3) . . ?
C40 C39 C38 119.7(3) . . ?
C50 C49 C54 118.0(4) . . ?
C50 C49 P4 120.8(3) . . ?
C54 C49 P4 120.8(3) . . ?
C26 C25 P1 106.5(2) . . ?
C10 C9 C8 119.4(4) . . ?
C42 C37 C38 119.6(3) . . ?
C42 C37 P3 119.2(2) . . ?
C38 C37 P3 120.6(2) . . ?
C60 B2 C78 110.5(2) . . ?
C60 B2 C66 108.3(2) . . ?
C78 B2 C66 110.6(2) . . ?
C60 B2 C72 108.6(2) . . ?
C78 B2 C72 108.3(2) . . ?
C66 B2 C72 110.6(2) . . ?
C69 C70 C71 119.6(3) . . ?
C83 C82 C81 120.3(3) . . ?
C30 C29 S2 113.0(2) . . ?
C81 C80 C79 120.0(3) . . ?
C82 C81 C80 118.6(3) . . ?
C39 C40 C41 119.7(3) . . ?
C56 C55 P3 109.9(2) . . ?
C65 C64 C63 120.3(3) . . ?
C68 C69 C70 119.2(3) . . ?
C12 C7 C8 118.8(3) . . ?
C12 C7 P1 122.0(3) . . ?
C8 C7 P1 119.1(2) . . ?
C63 C62 C61 119.7(4) . . ?
C62 C61 C60 123.0(4) . . ?
C34 C33 C32 120.4(4) . . ?
C29 C30 S3 114.7(2) . . ?
C53 C54 C49 120.7(4) . . ?
C51 C50 C49 120.5(4) . . ?
C35 C34 C33 119.2(4) . . ?
C6 C5 C4 120.0(4) . . ?
C69 C68 C67 121.0(4) . . ?
C28 C27 S1 114.7(2) . . ?
C62 C63 C64 119.2(3) . . ?
C24 C23 C22 120.0(4) . . ?
C42 C41 C40 120.4(3) . . ?
C3 C2 C1 120.1(4) . . ?
C11 C12 C7 120.0(4) . . ?
C35 C36 C31 119.3(4) . . ?
C17 C16 C15 120.5(4) . . ?
C13 C14 C15 120.0(4) . . ?
C4 C3 C2 120.1(4) . . ?
C48 C43 C44 119.3(4) . . ?
C48 C43 P4 121.4(3) . . ?
C44 C43 P4 119.2(3) . . ?
C31 C32 C33 121.3(4) . . ?
C92 B1 C86 112.8(3) . . ?
C92 B1 C180 108.8(3) . . ?
C86 B1 C180 109.0(3) . . ?
C92 B1 C98 108.5(3) . . ?
C86 B1 C98 108.6(3) . . ?
C180 B1 C98 109.3(3) . . ?
C3 C4 C5 120.3(4) . . ?
C34 C35 C36 121.9(4) . . ?
C53 C52 C51 119.6(4) . . ?
C46 C45 C44 120.4(6) . . ?
C16 C17 C18 120.1(4) . . ?
C50 C51 C52 120.6(5) . . ?
C16 C15 C14 120.2(4) . . ?
C22 C21 C20 120.6(4) . . ?
C10 C11 C12 120.6(4) . . ?
C43 C48 C47 119.3(5) . . ?
C45 C44 C43 120.3(5) . . ?
C11 C10 C9 120.4(4) . . ?
C21 C20 C19 119.9(4) . . ?
C46 C47 C48 120.6(5) . . ?
C52 C53 C54 120.5(4) . . ?
C21 C22 C23 120.5(4) . . ?
C47 C46 C45 120.1(5) . . ?
C85 C180 C181 114.1(3) . . ?
C85 C180 B1 122.5(3) . . ?
C181 C180 B1 123.3(3) . . ?
C91 C86 C87 113.8(3) . . ?
C91 C86 B1 125.3(3) . . ?
C87 C86 B1 120.7(3) . . ?
C86 C91 C90 122.8(3) . . ?
C180 C85 C84 123.1(4) . . ?
C89 C90 C91 121.4(4) . . ?
C102 C103 C98 123.1(4) . . ?
C182 C181 C180 122.9(4) . . ?
C97 C92 C93 114.6(4) . . ?
C97 C92 B1 123.2(3) . . ?
C93 C92 B1 122.2(3) . . ?
C99 C98 C103 114.7(4) . . ?
C99 C98 B1 121.4(4) . . ?
C103 C98 B1 123.9(3) . . ?
C96 C97 C92 123.1(4) . . ?
C183 C84 C85 120.9(4) . . ?
C84 C183 C182 118.0(4) . . ?
C183 C182 C181 120.9(4) . . ?
C101 C102 C103 120.2(4) . . ?
C94 C93 C92 122.5(4) . . ?
C88 C87 C86 123.7(4) . . ?
C90 C89 C88 119.1(4) . . ?
C89 C88 C87 119.1(4) . . ?
C96 C95 C94 120.8(6) . . ?
C102 C101 C100 119.5(5) . . ?
C95 C96 C97 120.8(5) . . ?
C93 C94 C95 118.2(5) . . ?
C100 C99 C98 122.6(5) . . ?
C99 C100 C101 119.9(5) . . ?

_refine_diff_density_max         1.125
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.060



